smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)COc1ccc(C[C@H]2CCCCN2)cc1 32099149 NQWCJLHKCCWEEO-OAHLLOKOSA-N 247.382 3.406 0 30 BGAC COc1cccc(OC)c1-c1ncccc1C 137006090 CCDCBFGZVWHJLU-UHFFFAOYSA-N 229.279 3.074 0 30 BGAC Brc1oncc1-c1ccccc1 216082085 KCBABCRJBWXRCB-UHFFFAOYSA-N 224.057 3.104 0 30 BGAC Cc1nc(-c2ccc3c(c2)OCCCO3)cs1 113784 NZODDNKEPZILBV-UHFFFAOYSA-N 247.319 3.280 0 30 BGAC C1=CC[C@H](C2OCC3(CC=CCC3)CO2)CC1 34154377 GGKXOBDOBZUKPG-NFOMZHRRSA-N 234.339 3.442 0 30 BGAC Nc1cccc(C(F)(F)CC(F)(F)F)c1 950757278 OKTIZCNMEASPDJ-UHFFFAOYSA-N 225.160 3.313 0 30 BGAC Cc1ccncc1N[C@H]1CCC[C@@H](C)C1 70957721 YJPLMAOASZOZSG-PWSUYJOCSA-N 204.317 3.381 0 30 BGAC in-vitro CC[C@@H](CCCCC1(CC)OCCO1)OC 143207272 PYXVZXBWKIGTNS-LBPRGKRZSA-N 230.348 3.125 0 30 BGAC C/C=C(\C)C(=O)Oc1ccc(CCC(C)=O)cc1 38636676 PZTWELMXXHYEFC-NYYWCZLTSA-N 246.306 3.080 0 30 BGAC COCCOC1(C)CCCCCCC1 223703797 LZCBKIPNRYSWGC-UHFFFAOYSA-N 200.322 3.152 0 30 BGAC Cc1sc(Br)nc1C(F)(F)F 258102215 WQTHIEPDYWLKOK-UHFFFAOYSA-N 246.051 3.233 0 30 BGAC CN(C)C(=S)Nc1ccc(C(C)(C)C)cc1 99488 KJEGBYHGZZFLFB-UHFFFAOYSA-N 236.384 3.243 0 30 BGAC N#Cc1cccc(F)c1Oc1ccccc1N 139671753 ZAHFOCLKOPOONS-UHFFFAOYSA-N 228.226 3.072 0 30 BGAC Fc1cc(C(F)(F)F)c(Br)cn1 307212817 POHREIZCQVQVND-UHFFFAOYSA-N 243.985 3.002 0 30 BGAC Brc1ccnc(OC2CCCC2)c1 72192112 UIARJYUUUYZAJS-UHFFFAOYSA-N 242.116 3.166 0 30 BGAC O[C@@H](C=Cc1c[nH]c2ccccc12)C(F)(F)F 2265279263 YGQJAOQHDNLYFN-NSHDSACASA-N 241.212 3.104 0 30 BGAC O=C(O)c1ccc(-c2c(F)cccc2F)s1 36927352 PUJMSPLQQOZPTJ-UHFFFAOYSA-N 240.230 3.392 0 30 BGAC N[C@@H]1C=C(c2ccc(Cl)cc2)CCC1 83545043 DBBHBZAPCNREEC-LBPRGKRZSA-N 207.704 3.235 0 30 BGAC Clc1nc(Br)c(Cl)s1 2265384934 ICXKVLPOAOFCIZ-UHFFFAOYSA-N 232.917 3.212 0 30 BGAC CC1CCC(C(=O)Oc2ccccc2)CC1 60286706 RUDYNVVHAQTPQV-UHFFFAOYSA-N 218.296 3.418 0 30 BGAC C[C@](O)(c1ccc(Br)cc1)C1CC1 5572891 AKWHXCFLUPFEEX-LLVKDONJSA-N 241.128 3.067 0 30 BGAC Cn1cc2c(n1)-c1cc(Cl)ccc1SC2 111396 GFVKZZMYMLKXSG-UHFFFAOYSA-N 236.727 3.346 0 30 BGAC OC[C@@]12CCCc3cccc(c31)-c1ccccc12 38611977 REEDTDAAIXYAOV-QGZVFWFLSA-N 236.314 3.282 0 30 BGAC C[Si](C)(C)[C@@H]1S[C@H]1[Si](C)(C)C 195757353 SEYGWXIPNFSGOI-YUMQZZPRSA-N 204.487 3.225 0 30 BGAC [O-][n+]1ccccc1SCC=Cc1ccccc1 2265239507 UMKMFAFMYLQIMR-UHFFFAOYSA-N 243.331 3.126 0 30 BGAC COc1ccc2cccc(C(C)=O)c2c1 98095476 IWENUCKDZBSUFM-UHFFFAOYSA-N 200.237 3.051 0 30 BGAC in-vitro CCCCC(=O)c1ccc(NC(C)=O)cc1 21994219 DVFXUAIJOKNEMR-UHFFFAOYSA-N 219.284 3.018 0 30 BGAC FC(F)(F)c1ccccc1[C@@H]1CCCNC1 2577385 GMBXLAPSTOMCJI-SECBINFHSA-N 229.245 3.172 0 30 BGAC NC1(Cc2ccc(F)cc2)CCCCC1 16764317 LECVHPJSUFTKJP-UHFFFAOYSA-N 207.292 3.030 0 30 BGAC COc1ccc(NCC2CCCC2)cc1OC 41266037 HATNLGHQQPVENC-UHFFFAOYSA-N 235.327 3.306 0 30 BGAC C[Si]1(C)Cc2cc3c(cc2C1)C[Si](C)(C)C3 195756985 YLGDQINZVIURRM-UHFFFAOYSA-N 246.502 3.457 0 30 BGAC NC1(c2ccc(Br)c(Cl)c2)CC1 238562946 KHCULTNETQYKJN-UHFFFAOYSA-N 246.535 3.050 0 30 BGAC Cc1ccc(I)c(C)c1C 2506528 NJOHZAYMOQWQTG-UHFFFAOYSA-N 246.091 3.216 0 30 BGAC CCCCNC(=O)c1cc2c(C)cc(C)cc2[nH]1 4365097 QJXGMJFINOAHQA-UHFFFAOYSA-N 244.338 3.315 0 30 BGAC CN(C)C=CC(=O)c1ccc(Cl)cc1Cl 12340064 PCRNWHRXTOCARP-UHFFFAOYSA-N 244.121 3.251 0 30 BGAC Clc1ccc2ccc(C3OCCCO3)cc2n1 39120868 IXKAYYYZWIWWIU-UHFFFAOYSA-N 249.697 3.324 0 30 BGAC O=C(C[C@@H]1C[C@]1(F)Cl)OCc1ccccc1 205075103 CTNMTVBLUPIJFD-ZYHUDNBSSA-N 242.677 3.044 0 30 BGAC N[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)C1 238852623 GPGVWJNJGQOPEM-ZKCHVHJHSA-N 216.111 3.198 0 30 BGAC CC[C@H](C)C(=O)O[C@@H](C)c1ccccc1 33609585 KOQHMJIFZXCPNR-QWRGUYRKSA-N 206.285 3.337 0 30 BGAC CNC[C@H](C)Cc1ccc(C(C)(C)C)cc1 34155432 PWSCRZWBXSRVNG-GFCCVEGCSA-N 219.372 3.382 0 30 BGAC CC(C)(C)OC(=O)NCC(C)(C)C(F)(F)F 238854593 OLNFZFQSCHXXLZ-UHFFFAOYSA-N 241.253 3.100 0 30 BGAC CCCC(=O)OC[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 256306333 LFVHSFZDXRXNDS-QSLWVIQJSA-N 236.355 3.402 0 30 BGAC Cc1cc(N)c2cc(Cl)cc(C)c2n1 32099410 IPOIRDZLFFYDGX-UHFFFAOYSA-N 206.676 3.087 0 30 BGAC C/C=C/C(=O)[C@@H]1C(C)=CC[C@H]2[C@@H]1C2(C)C 38636919 ABLGZAJOVGRAJX-LTFYZGGSSA-N 204.313 3.370 0 30 BGAC CCCOc1ccc2c(c1)C[C@H](C)N[C@H]2C 82785497 LSCPXXITGHPXSH-QWRGUYRKSA-N 219.328 3.071 0 30 BGAC COC(=O)CC1(Sc2ccccc2)CCC1 95347951 MBPAEVZEZTVOFN-UHFFFAOYSA-N 236.336 3.265 0 30 BGAC in-vitro CCCC(=O)OC[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 256306331 LFVHSFZDXRXNDS-PDWCTOEPSA-N 236.355 3.402 0 30 BGAC Cc1cc2c(N)c3c(nc2cc1F)CCCC3 122657788 ACOCWQHAGYYMMP-UHFFFAOYSA-N 230.286 3.143 0 30 BGAC O=C(O)c1cc(Cl)c(F)cc1C(F)(F)F 396156144 IDRNRVDMTDZDFV-UHFFFAOYSA-N 242.555 3.196 0 30 BGAC CC(C)(C)c1ccc(C(=O)C(F)(F)F)[nH]1 39055816 MDVIGLLOHWLTSJ-UHFFFAOYSA-N 219.206 3.057 0 30 BGAC C1=C2C(=Nc3ccccc32)c2scnc2C1 45237843 WNNHCGBPBGMFOQ-UHFFFAOYSA-N 224.288 3.217 0 30 BGAC CC(=O)Sc1c(F)c(F)c(F)c(F)c1F 96328281 MYBKXXWUHQJEHH-UHFFFAOYSA-N 242.168 3.021 0 30 BGAC O=Cc1ccc(Nc2ccc(C=O)cc2)cc1 138076536 KJDQBASWKQBLGP-UHFFFAOYSA-N 225.247 3.055 0 30 BGAC Cc1c(Br)cccc1[C@H]1CCCN1 72202715 BMSYXCYQFFDZBY-LLVKDONJSA-N 240.144 3.182 0 30 BGAC in-vitro Cc1cc(O)n(-c2ccc(Cl)c(Cl)c2)n1 100248741 QFNGTVIVBMGHQS-UHFFFAOYSA-N 243.093 3.193 0 30 BGAC Cc1nc2c(F)cccc2cc1Br 143716993 PLCASVWWDPAOKY-UHFFFAOYSA-N 240.075 3.445 0 30 BGAC in-vitro CC(C)[C@@H]1CC=C(C[C@H]2CCC(=O)O2)CC1 33637371 WBQWMDBLUQLXSV-CHWSQXEVSA-N 222.328 3.465 0 30 BGAC FC(F)(F)c1ccc2c(c1)OCCC2 199726142 BSPDTHIROHBHDF-UHFFFAOYSA-N 202.175 3.030 0 30 BGAC CCOCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 38653057 DXGZIMYAPNIRHS-YNEHKIRRSA-N 242.359 3.027 0 30 BGAC in-man OCc1cccc(-c2ccc(F)cc2F)c1 90728033 YHNJLQVNVWXMEX-UHFFFAOYSA-N 220.218 3.124 0 30 BGAC CCC[C@H](C)c1cc(C)c(N)c(C)c1N 33607808 HPRFHIODVYDJFL-QMMMGPOBSA-N 206.333 3.371 0 30 BGAC O=Cc1ccc(Oc2ccc3c(c2)OCO3)cc1 20079280 AACOYOGKHFDXQH-UHFFFAOYSA-N 242.230 3.020 0 30 BGAC c1ccc(N2C[C@H]3CCc4ccccc4C3=N2)cc1 4362106 AZVVFDRHHIKULU-CQSZACIVSA-N 248.329 3.473 0 30 BGAC CC(C)[C@@H](CC(=O)O)c1ccc(F)c(F)c1 36161984 PRRHJQZZGSWXRH-SECBINFHSA-N 228.238 3.179 0 30 BGAC COC(COC/C=C(\C)CCC=C(C)C)OC 44712415 NPBSCTNZMOBINO-UKTHLTGXSA-N 242.359 3.315 0 30 BGAC CC1CCC(Oc2nccc(Cl)n2)CC1 757122620 RQMXEFINNZQGOL-UHFFFAOYSA-N 226.707 3.088 0 30 BGAC Cc1ccc2c(c1Br)CCC[C@@H]2N 238503932 YSCDXGLYCTXWSP-JTQLQIEISA-N 240.144 3.094 0 30 BGAC Clc1cc(C2CC2)ncc1Br 72193452 FTSKSBZMEQOSFJ-UHFFFAOYSA-N 232.508 3.375 0 30 BGAC CC(C)(C)OC(=O)N1N=CC[C@H]1c1ccccc1 5950415 ORLDPIQSTMUUAA-LBPRGKRZSA-N 246.310 3.354 0 30 BGAC Clc1ccccc1C[C@H]1CCCCN1 3734695 UZBIBEMENMIFQP-LLVKDONJSA-N 209.720 3.025 0 30 BGAC in-vitro NCc1ccc2[nH]c(Cc3ccccc3)cc2c1 66347706 NOGIEXNFAHCQBM-UHFFFAOYSA-N 236.318 3.217 0 30 BGAC CN1C2=N[C@@H](c3ccccc3)CN2c2ccccc21 196190480 GFJALPZEFSLYJO-CYBMUJFWSA-N 249.317 3.054 0 30 BGAC CC(F)(F)c1nc(Br)cs1 216524134 XPTHWXHFQQYSKU-UHFFFAOYSA-N 228.061 3.017 0 30 BGAC C/C=C/C(=O)OC(C)(C)Cc1ccccc1 38644160 OKLPIYCKVVLHCP-XBXARRHUSA-N 218.296 3.127 0 30 BGAC endogenous,in-man CC(C)CC(=O)O[C@@H]1CC[C@@H]2CCC[C@@H]21 38646178 NRSRDHUBEUUTHZ-SDDRHHMPSA-N 210.317 3.154 0 30 BGAC Cn1cc(-c2cc3cccc(Cl)c3cn2)cn1 1565504783 IJBWDKYBPKDHRG-UHFFFAOYSA-N 243.697 3.289 0 30 BGAC C[C@H](Cc1ccccc1)NCc1ccccc1 23504864 JLCDKDGHTWGGQM-CQSZACIVSA-N 225.335 3.407 0 30 BGAC in-vitro C[C@@]1(c2ccccc2Br)CCO1 306746600 BWBBTEQNECEZAM-JTQLQIEISA-N 227.101 3.085 0 30 BGAC FC1(F)CO[C@H]1c1ccc(Br)cc1 1535641999 XNFHKHLIJIPODB-QMMMGPOBSA-N 249.054 3.156 0 30 BGAC Cc1ccc(OC(F)F)c(Br)c1 20077751 JSOULHSRMOUTOQ-UHFFFAOYSA-N 237.043 3.359 0 30 BGAC CN(C)CCOc1ccc(-c2ccccc2)cc1 22003072 BKKDTZAGLJXSDE-UHFFFAOYSA-N 241.334 3.294 0 30 BGAC COc1ccnc2cc(C(F)(F)F)ccc12 95932825 UZLJXEGUYHIVLL-UHFFFAOYSA-N 227.185 3.262 0 30 BGAC Nc1cccc2c(Br)c(F)ccc12 1565503622 YIZSNCLTDOJHFT-UHFFFAOYSA-N 240.075 3.324 0 30 BGAC NC(=S)C1(c2ccc(Cl)cc2Cl)CC1 110792 IHHWNEZWKQDMQF-UHFFFAOYSA-N 246.162 3.311 0 30 BGAC CCOC(=O)c1cccc2c1CCC2(C)C 2002700 JAWKNTBIAIQVDD-UHFFFAOYSA-N 218.296 3.087 0 30 BGAC CNCCCn1c2ccccc2c2ccccc21 42409913 IVDKNYHNTWVPMO-UHFFFAOYSA-N 238.334 3.404 0 30 BGAC c1cc2cc(-c3ccsc3)cnc2[nH]1 45815041 LTBFBIDBKSSDEI-UHFFFAOYSA-N 200.266 3.291 0 30 BGAC Fc1ccccc1C(F)(F)Br 116632402 ZRMXLUIJWPQWMV-UHFFFAOYSA-N 225.007 3.270 0 30 BGAC CCC(=O)COc1cccc2ccccc12 1995841 QIWHGUWIXSKJKR-UHFFFAOYSA-N 214.264 3.198 0 30 BGAC CCCCC(=O)C[C@@H](Cc1ccccc1)N(C)C 32192553 UAEZYSWSWFBWSI-OAHLLOKOSA-N 247.382 3.309 0 30 BGAC Fc1ccc(C(F)(F)F)cc1[C@@H]1CCCN1 40442603 YHLUXUCPXSFYJZ-JTQLQIEISA-N 233.208 3.269 0 30 BGAC N[C@H]1C=C(c2ccc(Cl)cc2)CCC1 83545042 DBBHBZAPCNREEC-GFCCVEGCSA-N 207.704 3.235 0 30 BGAC Cc1ccc(Br)c2c1CCC2 149511120 CAWHYTHDXQSWPK-UHFFFAOYSA-N 211.102 3.246 0 30 BGAC CN[C@H]1C[C@H](c2ccccc2)c2ccccc21 29483337 CQAWOEOUYHDAIL-CVEARBPZSA-N 223.319 3.483 0 30 BGAC CCOc1ccccc1[C@@H]1OCC1(C)C 39099459 POARPKYJGHNPQB-LBPRGKRZSA-N 206.285 3.183 0 30 BGAC CCC1(CC)[C@H](OC)O[C@H]1c1ccco1 39101412 JCUZNCSPTSXTMJ-WDEREUQCSA-N 210.273 3.130 0 30 BGAC CN(Cc1cccc(Br)c1)C1CC1 42295937 SRXLXOZJJYVQOL-UHFFFAOYSA-N 240.144 3.043 0 30 BGAC in-vitro OC1(c2ccc(C(F)(F)F)cc2)CCC1 85754254 NKUGRQWBZQKBPO-UHFFFAOYSA-N 216.202 3.077 0 30 BGAC COc1cc(-c2ccc(Cl)cc2)[nH]c1C=O 254286858 JKYMPJMKIOGQBX-UHFFFAOYSA-N 235.670 3.156 0 30 BGAC CC(C)C(=O)OC[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 256334950 XUTGZCOUWNUKQS-PDWCTOEPSA-N 236.355 3.258 0 30 BGAC COC1(c2cccc(Br)c2)CC1 258949742 SGHSCQZHPYEDCW-UHFFFAOYSA-N 227.101 3.085 0 30 BGAC O=C(O)c1ccc(SC(F)(F)F)s1 642880337 WSIUSASMVFFTFM-UHFFFAOYSA-N 228.216 3.058 0 30 BGAC Nc1c(Cl)nc(Cl)c2ccccc12 71873543 SGDDQFXNPJUGPS-UHFFFAOYSA-N 213.067 3.124 0 30 BGAC CC1(C)OC[C@H](C/C=C/C[Si](C)(C)C)O1 195965167 RUEIETRNUOSHQT-MLRMMBSGSA-N 228.408 3.422 0 30 BGAC NC1(Cc2ccc(Cl)cc2)CCCC1 16764309 KNSBCMDGUHKQDD-UHFFFAOYSA-N 209.720 3.154 0 30 BGAC CN[C@@H]1C[C@H](c2ccccc2)c2ccccc21 29483334 CQAWOEOUYHDAIL-HZPDHXFCSA-N 223.319 3.483 0 30 BGAC O=C1OCCCCCCCCCCO1 5133749 BNKAOFCGRFIIHY-UHFFFAOYSA-N 200.278 3.274 0 30 BGAC COc1ccc(NCC2CC2)cc1Cl 37118251 VBJORKDHVQAMCQ-UHFFFAOYSA-N 211.692 3.171 0 30 BGAC Cc1cc(Cl)c(C)c2c1SCC2=O 145854066 CHAGSWXQCQQQTL-UHFFFAOYSA-N 212.701 3.245 0 30 BGAC COc1ccc([C@H]2Nc3ccccc3O2)cc1 144469 ONWHRGXSVKGNJZ-AWEZNQCLSA-N 227.263 3.198 0 30 BGAC CCOP(OCC)N(C(C)C)C(C)C 2565604 UUFIBXKHKNIZHL-UHFFFAOYSA-N 221.281 3.405 0 30 BGAC in-vitro CCC(OCc1ccco1)OCc1ccco1 38648332 PNQZBGJMILYPLO-UHFFFAOYSA-N 236.267 3.342 0 30 BGAC C[C@H]1OCc2cc(-c3cccnc3)ccc2O1 39120020 QFKWIAMPUVTDSR-JTQLQIEISA-N 227.263 3.004 0 30 BGAC CC(C)CN1CCC2(CC1)CNc1ccccc12 95616803 NMGRTDHYKHDLPJ-UHFFFAOYSA-N 244.382 3.102 0 30 BGAC CCN1CC=C(c2ccccc2C)[C@@H](C)C1 39101815 MRJMMNLYZHMTMG-ZDUSSCGKSA-N 215.340 3.350 0 30 BGAC O=Cc1cccc(-c2ccc(O)c(F)c2)c1 65340717 RCVHLAPXFPAIPT-UHFFFAOYSA-N 216.211 3.011 0 30 BGAC COC(=O)[C@@H]1CC[C@H]2C(=CCCC2(C)C)C1 197720863 BBLPOKYPRGVQJI-NEPJUHHUSA-N 222.328 3.322 0 30 BGAC C[C@@H]1CN[C@H](c2cccc(Br)c2)C1 3704313 GBTNDEYFOVMNNI-KWQFWETISA-N 240.144 3.120 0 30 BGAC CCNC(=O)C1([C@H](C)CC)CCCCC1 33507001 CGGBZUIEPKRGGJ-LLVKDONJSA-N 211.349 3.119 0 30 BGAC CCC[C@@]1(c2cccs2)CCN(C)C1 33867213 MBDIDARHFXBCQN-GFCCVEGCSA-N 209.358 3.122 0 30 BGAC CCOC(=O)/C=C/c1cc(F)cc(Cl)c1 216320838 XQJDWMUVYLBYHG-ONEGZZNKSA-N 228.650 3.055 0 30 BGAC O=C(O)c1ccc([C@H]2CC(F)(F)C2(F)F)cc1 584881487 SNZSWNRQWITRIV-MRVPVSSYSA-N 248.175 3.143 0 30 BGAC C[C@@H](F)c1ccc(Br)cc1 66308995 DSUJAJAXIXMOKC-ZCFIWIBFSA-N 203.054 3.480 0 30 BGAC Clc1nn(Cc2cccnc2)c2ccccc12 98180687 YQMJWQAMAMMOIO-UHFFFAOYSA-N 243.697 3.133 0 30 BGAC CC(C)[C@@]1(Cc2ccccc2)CCCN1 85702039 ZLAYJTUYJQNGBZ-AWEZNQCLSA-N 203.329 3.007 0 30 BGAC Cc1cc2c(cc1Br)CCC[C@@H]2N 238487748 XIUZFEFTRXPSJN-NSHDSACASA-N 240.144 3.094 0 30 BGAC COc1c(C)cc(Cl)cc1[C@H]1C[C@@H](C)CN1 3705092 KXDRHQNQKYWVIL-PRHODGIISA-N 239.746 3.328 0 30 BGAC O=C(Cc1ccnc2ccccc12)c1ccccn1 34571199 AJBPJQZDKCSHPT-UHFFFAOYSA-N 248.285 3.055 0 30 BGAC Cc1coc(-c2nc3ccccc3s2)n1 45237038 ATMLATSNJFQXCF-UHFFFAOYSA-N 216.265 3.260 0 30 BGAC CC(C)(C)Sc1ccc(C(N)=S)cc1 82164528 ZCUKPGVHPVCYSK-UHFFFAOYSA-N 225.382 3.211 0 30 BGAC in-vitro CCC[C@H](O)CO[C@H]1[C@@H](C)CCCC1(C)C 33609607 MVJUTJROMROTCV-AVGNSLFASA-N 228.376 3.379 0 30 BGAC CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)C1 204773353 LMYPQIOLHJEZIQ-QMMMGPOBSA-N 235.274 3.089 0 30 BGAC CC(C)C(=O)OC[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 256334954 XUTGZCOUWNUKQS-QSLWVIQJSA-N 236.355 3.258 0 30 BGAC CC(=O)C(=CC[C@@H]1CC=C(C)C1(C)C)C(C)=O 33608949 OKUGEEUWTIUDSY-ZDUSSCGKSA-N 234.339 3.473 0 30 BGAC O[C@H]1C[C@H](c2ccc(F)cc2)c2ccccc21 33609298 UGJGBFDLCVVAQK-CABCVRRESA-N 228.266 3.395 0 30 BGAC CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13 34632983 KONGRWVLXLWGDV-BYGOPZEFSA-N 222.372 3.466 0 30 BGAC biogenic,in-vitro C[C@H](N)c1ccc(C(F)(F)F)c(Cl)c1 95684519 FRTKYTPNAHAITD-YFKPBYRVSA-N 223.625 3.379 0 30 BGAC C[C@@H]1C[C@@H](C)CN(c2cnc3ccccc3n2)C1 74877 MULOMKRPUBEFNZ-VXGBXAGGSA-N 241.338 3.112 0 30 BGAC C[C@]12CCC[C@H]1C(=O)O[C@@H]2c1ccccc1 39109767 HKCQXJGZEGSGJF-SCRDCRAPSA-N 216.280 3.091 0 30 BGAC O=C(O)c1ccc(-c2cccc(Cl)c2)cn1 41262108 MJNAVDGXYYXWIU-UHFFFAOYSA-N 233.654 3.100 0 30 BGAC c1nc2cc3c(cc2s1)SCS3 90755546 MKQSFNKLLVBGCT-UHFFFAOYSA-N 211.336 3.452 0 30 BGAC OCc1ccc(F)c(-c2ccccc2F)c1 47204233 PNEQKLOEZMBCSK-UHFFFAOYSA-N 220.218 3.124 0 30 BGAC FC(F)(F)c1cccc([C@@H]2CCCNC2)c1 2383346 NAAXALWMZKHEHY-SNVBAGLBSA-N 229.245 3.172 0 30 BGAC in-vitro CCCCOC(=O)/C=C/c1ccc(C(C)=O)cc1 21995817 KXJMLIJUVXEVKQ-JXMROGBWSA-N 246.306 3.246 0 30 BGAC CCOCOCCCC1CCCCC1 35993950 HJAAVYCAOMHIBV-UHFFFAOYSA-N 200.322 3.358 0 30 BGAC O=C1CCC[C@H]1c1ccc(Br)cc1 38218957 JYANSFIFWZNVFJ-JTQLQIEISA-N 239.112 3.286 0 30 BGAC Clc1ncc2cc(Br)sc2n1 212550419 DUODXXIEOUOUCW-UHFFFAOYSA-N 249.520 3.107 0 30 BGAC CSc1cccc(Nc2ccc(N)nc2)c1 19951035 OYEVMVAUFQAWFT-UHFFFAOYSA-N 231.324 3.129 0 30 BGAC C[C@@H]1CCCn2cc(-c3cccc(N)c3)nc21 49820874 IMSZVRXKKPJISL-SNVBAGLBSA-N 227.311 3.030 0 30 BGAC CC(=O)c1cc2cc(Br)ccc2[nH]1 62722535 RZZULRVYGFAQGS-UHFFFAOYSA-N 238.084 3.133 0 30 BGAC Cc1ccc(NC(=O)OC(C)(C)C)c(F)c1 34416352 NESVQNSPKJNTKZ-UHFFFAOYSA-N 225.263 3.481 0 30 BGAC C[C@@H](Br)c1ccc(Cl)nc1 148273769 LRUAICUSKXAQPP-RXMQYKEDSA-N 220.497 3.191 0 30 BGAC CCC(N)(CC)Cc1ccc(Cl)cc1 1606991 PRZCBVIYFRTOHH-UHFFFAOYSA-N 211.736 3.400 0 30 BGAC N[C@H]1C=CC(c2ccccc2)(c2ccccc2)C1 6095992 VNNFYMJTSULIAJ-INIZCTEOSA-N 235.330 3.260 0 30 BGAC N[C@@H](Cc1ccc(F)cc1)c1ccc(F)cc1 11602859 HXXGVFCEHAXKDD-AWEZNQCLSA-N 233.261 3.207 0 30 BGAC CC(C)C(=O)Cc1ccc(C(F)(F)F)cc1 50518464 PKOXGFAFXRDHRX-UHFFFAOYSA-N 230.229 3.473 0 30 BGAC C[C@H](O)c1ccccc1-c1ccccc1[C@@H](C)O 12339414 KKIBIEIVGYMITA-TXEJJXNPSA-N 242.318 3.460 0 30 BGAC O=C(Cc1cccc(C(F)(F)F)c1)C1CC1 53766016 PEIRLSLNEUWXGV-UHFFFAOYSA-N 228.213 3.227 0 30 BGAC c1ccc([C@H](Cc2c[nH]cn2)c2cccnc2)cc1 4769732 FNTVGFWNSZPDQN-INIZCTEOSA-N 249.317 3.179 0 30 BGAC COc1ccc2c(c1)[C@H](N)CC1(CCCCC1)O2 11730183 KGSLVAIGQMXJGB-CYBMUJFWSA-N 247.338 3.180 0 30 BGAC CCC(=O)[C@H](C)C(=O)[C@@H](C)CC=C(C)C 31372544 IJGCQHHZHDMDOD-QWRGUYRKSA-N 210.317 3.163 0 30 BGAC O=C1CC(c2ccc(Br)c(F)c2)C1 116382357 LCNQMBKRUBDVCE-UHFFFAOYSA-N 243.075 3.035 0 30 BGAC C[C@@H]1CC(c2ccccc2)(c2ccccc2)CN1 21998662 KNLBIETWTWULLC-CQSZACIVSA-N 237.346 3.355 0 30 BGAC CC[C@H]1CC[C@H]2CCc3ccccc3N12 39039460 RQECPVMZCYYSJU-QWHCGFSZSA-N 201.313 3.380 0 30 BGAC CC(C)(C)OC(=O)n1ccc2cccc(C=O)c21 85346367 GUUZNFSUBIQCPY-UHFFFAOYSA-N 245.278 3.237 0 30 BGAC CCC[C@H](C)C(=O)OC[C@H](C)CCC 5837899 UMFWRNLJDQMTFR-MNOVXSKESA-N 200.322 3.402 0 30 BGAC Oc1ccccc1-c1cc(F)ccc1F 65339972 YRHMKFIYBYVJSM-UHFFFAOYSA-N 206.191 3.337 0 30 BGAC CC(C)(NCc1ccccc1)C(F)(F)F 113139045 ZNGGLQDKWPGGFU-UHFFFAOYSA-N 217.234 3.117 0 30 BGAC C[C@@H]1Oc2ccc(Br)cc2[C@H]1C 1535538967 SRFPLWAUHXFLAY-BQBZGAKWSA-N 227.101 3.334 0 30 BGAC CCCCC[C@@H](CO)Cc1ccccc1 2020275 CGMOOAUESLSUKM-CQSZACIVSA-N 206.329 3.418 0 30 BGAC C[C@H]1CN[C@H](c2cccc(Br)c2)C1 3704314 GBTNDEYFOVMNNI-KCJUWKMLSA-N 240.144 3.120 0 30 BGAC c1cc([C@H]2N=N[C@@H](c3ccncc3)S2)ccn1 31983021 USFUGZPSALNPPL-TXEJJXNPSA-N 242.307 3.373 0 30 BGAC CC[C@@]1(C(=O)OC)CC(C)(C)c2ccccc21 32211740 YNOJPWNKTHBILL-OAHLLOKOSA-N 232.323 3.189 0 30 BGAC C[C@@H](c1ccccc1Cl)N1CCCC1 33868184 RPVUBMKNGJFFKX-JTQLQIEISA-N 209.720 3.497 0 30 BGAC CCCC12CC(I)(C1)C2 139356664 DKAPIAUQGWKLSU-UHFFFAOYSA-N 236.096 3.144 0 30 BGAC Nc1ccc(Cl)c2c(Cl)c[nH]c12 148064740 IHGSEJPANCPDSO-UHFFFAOYSA-N 201.056 3.057 0 30 BGAC C[C@@H](c1cccc(Cl)c1)C1CCNCC1 85346281 BBMPCXVZCFFTJM-SNVBAGLBSA-N 223.747 3.443 0 30 BGAC CC(=O)[C@H](C)[C@@H](O)C[C@@H](C)CCC=C(C)C 6020503 DBYVTQFXXWPQMN-OBJOEFQTSA-N 226.360 3.345 0 30 BGAC CC(=O)Cn1ccc2cc(F)c(Cl)cc21 79065209 SQKABQWZQJLEQU-UHFFFAOYSA-N 225.650 3.023 0 30 BGAC CCSc1cccc(Br)c1N 238302534 HVFHXLAZLOYKGW-UHFFFAOYSA-N 232.146 3.143 0 30 BGAC CC(C)OC(=O)N1CC=Cc2ccccc21 5442365 XBPMXUYSYAIPTR-UHFFFAOYSA-N 217.268 3.065 0 30 BGAC O=C(O)c1ccc(NCC2CCCCC2)cc1 26482575 WLIRKCBULLQDPV-UHFFFAOYSA-N 233.311 3.377 0 30 BGAC c1ccc2c(c1)C[C@H]1c3ccccc3CCN1C2 30725569 BRLDZKPJJNASGG-KRWDZBQOSA-N 235.330 3.342 0 30 BGAC in-vitro CCO[C@H]1C[C@H](C)Nc2cc(C)ccc21 39099365 ICLZDDHGBWPBBW-GWCFXTLKSA-N 205.301 3.277 0 30 BGAC OCc1c(Cl)ccc(Cl)c1Cl 37180220 ZEXIZBBXZUAIOR-UHFFFAOYSA-N 211.475 3.139 0 30 BGAC CNC(=O)Nc1ccc(C(C)(C)C)cc1Cl 76127 DPMMCMCGQILDPX-UHFFFAOYSA-N 240.734 3.389 0 30 BGAC CC(C)NSc1nc2ccccc2s1 5442239 VIHMZNMSEVOOPY-UHFFFAOYSA-N 224.354 3.301 0 30 BGAC Cc1ccc2c(c1C)OCCC[C@@H]2NC1CC1 35653654 CSKMMMCBFDVUKM-AWEZNQCLSA-N 231.339 3.269 0 30 BGAC Cc1cc(C)c2c(c1)[C@@H](NC1CC1)CCCO2 35654990 AJQONRIGTCLSOK-AWEZNQCLSA-N 231.339 3.269 0 30 BGAC O=C1CC(c2ccc(Cl)c(Cl)c2)C1 87199215 MPXMKSZPJFPDJK-UHFFFAOYSA-N 215.079 3.440 0 30 BGAC Oc1nc(Cl)nc2cc(C(F)(F)F)ccc12 129284005 HWZVPMPJEPNBNI-UHFFFAOYSA-N 248.591 3.008 0 30 BGAC c1ccc(CN[C@@H]2CCCC23CCC3)cc1 307596275 MFDAPFSBEHYLQY-CQSZACIVSA-N 215.340 3.499 0 30 BGAC CCC[C@H]1CNc2cc(Cl)ccc2O1 21148544 WWZODEQNNONCHT-VIFPVBQESA-N 211.692 3.313 0 30 BGAC FC(F)c1ccc(Cl)c(Br)n1 238698543 RIPAKEJLXOYLQP-UHFFFAOYSA-N 242.450 3.435 0 30 BGAC CC[C@@H]1CCCCN1C(=O)Cc1ccc(C)cc1 6393873 MJFFKCAKGJBXEG-OAHLLOKOSA-N 245.366 3.329 0 30 BGAC O=C(O)C(F)(F)c1ccc(Cl)c(Cl)c1 31829511 NHZDLBDSYBPCQZ-UHFFFAOYSA-N 241.020 3.170 0 30 BGAC CN[C@@H](C)C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265289681 LMGZYDOGXGRMSP-PDWCTOEPSA-N 207.361 3.201 0 30 BGAC c1ccc(CN2CCCc3ccccc32)nc1 24941 QDWJBPBGGOYDGA-UHFFFAOYSA-N 224.307 3.034 0 30 BGAC COc1ccc2[nH]c(C(F)(F)F)cc2c1 21981607 RNPWUJSUMVAYCZ-UHFFFAOYSA-N 215.174 3.195 0 30 BGAC C[C@H](c1ccccc1Cl)N1CCCC1 33868185 RPVUBMKNGJFFKX-SNVBAGLBSA-N 209.720 3.497 0 30 BGAC COC(=O)c1ccc(NCC2CCCCC2)cc1 36804354 VQSOGRPSAHUROM-UHFFFAOYSA-N 247.338 3.465 0 30 BGAC COc1cccc(CCCC2CCNCC2)c1 59843454 OUQLIGFEQVXIHF-UHFFFAOYSA-N 233.355 3.018 0 30 BGAC CC[C@@H]1OC(=O)c2cc(Br)ccc21 96988546 UGUYFSKFXCUNFI-VIFPVBQESA-N 241.084 3.071 0 30 BGAC Clc1csc(CBr)c1 102283470 CDZULSQNPDJRDJ-UHFFFAOYSA-N 211.511 3.296 0 30 BGAC C[C@@H]1Oc2ccc(Br)cc2[C@@H]1C 1535538970 SRFPLWAUHXFLAY-RQJHMYQMSA-N 227.101 3.334 0 30 BGAC CCCC[C@@H]1NCCc2cc(OC)c(OC)cc21 32099109 JSGZZUYMFCLWLL-ZDUSSCGKSA-N 249.354 3.081 0 30 BGAC N[C@H](c1nc2ccccc2[nH]1)C1CCCCC1 38036743 VUYWMOWHCWXKHG-ZDUSSCGKSA-N 229.327 3.143 0 30 BGAC C[C@]1(Cc2ccc(Cl)cc2)CCCN1 85697915 UONVJBMSTXQKOQ-GFCCVEGCSA-N 209.720 3.025 0 30 BGAC Oc1ccc(C(F)(F)F)c2cnc(Cl)nc12 116725320 UXNZJYPQYMHHHQ-UHFFFAOYSA-N 248.591 3.008 0 30 BGAC O=C(O)[C@H](CCc1ccccc1)c1ccccc1 1090534 FZFIAPLRITZLME-OAHLLOKOSA-N 240.302 3.488 0 30 BGAC CC1(C)O[C@@H]1c1nc2ccccc2s1 34597249 SLAVYGZWNFJSKR-SECBINFHSA-N 205.282 3.146 0 30 BGAC CCOC(=O)CCCNc1ccc(C)cc1C 113196911 UOMPYKJDLLUIMV-UHFFFAOYSA-N 235.327 3.059 0 30 BGAC Clc1ncc2c(ccn2-c2ccccc2)n1 575624905 TWDCORWQYGRREO-UHFFFAOYSA-N 229.670 3.074 0 30 BGAC Cc1ccc([C@@H](C(=O)O)C(C)(C)C)cc1 114003919 LHFYPVWJMNBRGX-NSHDSACASA-N 206.285 3.209 0 30 BGAC FC(F)(F)[C@]12C[C@H]1CN(Cc1ccccc1)C2 306834037 QPNTZZXQMXCJST-RYUDHWBXSA-N 241.256 3.071 0 30 BGAC C(=Cc1nc2ccccc2o1)c1ccccn1 2265279248 VHJLGXFFKGNEAT-UHFFFAOYSA-N 222.247 3.393 0 30 BGAC COC1=CC(C)(C)[C@@H](C(C)=O)C(C)(C)C1 5438476 ZGMRSDALCWKJIM-LLVKDONJSA-N 210.317 3.178 0 30 BGAC CCOC(=O)[C@H]1C(C)=C(C)CCC1(C)C 5857545 GUAPMIRFNRZYFI-LLVKDONJSA-N 210.317 3.322 0 30 BGAC O=Cc1cc(Cl)c(C(F)(F)F)cc1F 34240070 VBVCTAAWPITOEH-UHFFFAOYSA-N 226.556 3.310 0 30 BGAC CC(C)c1c(N)cnn1-c1cccc(Cl)c1 85634383 QJAYDNTXDHISRT-UHFFFAOYSA-N 235.718 3.231 0 30 BGAC CC(C)CNC(=O)/C=C/C=C/Cc1ccccc1 1532063 APSXSFZATMGGAT-HCFISPQYSA-N 243.350 3.114 0 30 BGAC in-vitro O=c1[nH]c(=S)oc2c(Cl)cc(Cl)cc12 3615414 GJOVPZHWOJPTGZ-UHFFFAOYSA-N 248.090 3.157 0 30 BGAC Cc1cc(N)c2cc(Cl)c(Cl)cc2n1 32099405 XCUPKAXLLOIADH-UHFFFAOYSA-N 227.094 3.432 0 30 BGAC c1c2c(cc3c1OCCC[C@@H]3NC1CC1)CCC2 35653973 XNDJMXVRQHOOME-HNNXBMFYSA-N 243.350 3.141 0 30 BGAC COc1cc(Cl)c2ccc(C)cc2n1 575432057 AITGWEGNZIETSG-UHFFFAOYSA-N 207.660 3.205 0 30 BGAC Clc1cccc2c1OCCC[C@H]2NC1CC1 35652809 BYOMVGHSUZTXDM-GFCCVEGCSA-N 237.730 3.306 0 30 BGAC CCCCOC1=C[C@@H](OC)c2ccccc2C1=N 238790222 UXQUZPRZWHMGTP-CYBMUJFWSA-N 245.322 3.456 0 30 BGAC CC(C)OC(=O)C[C@H](C)CC(C)(C)C 5760776 DPRDCWLARMPWSR-JTQLQIEISA-N 200.322 3.400 0 30 BGAC CCOc1ccccc1[C@H]1OCC1(C)C 39099457 POARPKYJGHNPQB-GFCCVEGCSA-N 206.285 3.183 0 30 BGAC O=C1Nc2ccccc2[C@H]1CCc1ccccc1 100493427 ZLWNRALNMSXGNA-CQSZACIVSA-N 237.302 3.355 0 30 BGAC CC[C@H](C)[C@H](C)S(=O)(=O)[C@H](C)[C@H](C)CC 263583883 DDFDWDMMKMAJSK-BKUVIOGVSA-N 234.405 3.270 0 30 BGAC CCCC[C@H](NC(C)C)C(=O)c1ccccc1 2265384838 AZXKALLRCOCGBV-AWEZNQCLSA-N 233.355 3.426 0 30 BGAC Oc1ccccc1[C@@H]1CCc2ccccc2O1 39120128 KROHAAWTBFRVMS-HNNXBMFYSA-N 226.275 3.459 0 30 BGAC CN(CN(C)c1ccccc1)c1ccccc1 39391961 YBGCFBFAENBIIZ-UHFFFAOYSA-N 226.323 3.217 0 30 BGAC O=C1CCCCN1c1ccccc1C(F)(F)F 2524453 LZNNNAJNMMSIED-UHFFFAOYSA-N 243.228 3.222 0 30 BGAC Brc1cncc(OC2CCCC2)c1 70043454 VIBZSAVSMIHFCO-UHFFFAOYSA-N 242.116 3.166 0 30 BGAC C[C@@H](O)c1ccc(SC(F)(F)F)cc1 82677199 HSJRMALTSZKPOV-ZCFIWIBFSA-N 222.231 3.352 0 30 BGAC in-vitro CC(C)C[C@@H](C)C[C@@H](CC(C)C)OCCO 1850298 VKKFWRYCMZBXIG-ZIAGYGMSSA-N 230.392 3.482 0 30 BGAC COc1ccc(NC(=O)OC(C)(C)C)cc1F 83502153 CHFRWBHFHMPCNP-UHFFFAOYSA-N 241.262 3.181 0 30 BGAC in-vitro C[C@]1(Cc2cccc(C(F)(F)F)c2)CCCN1 91440574 BSCKWEDXPRAWFU-GFCCVEGCSA-N 243.272 3.390 0 30 BGAC C[Si](C)(C)N1CCC[C@H]1c1cccnc1 195771826 YANBKTMPGURWFR-LBPRGKRZSA-N 220.392 3.053 0 30 BGAC CCOc1c(C)cc([C@H](N)C2CC2)cc1C 3739248 OEAFIYXDWCNJOT-CYBMUJFWSA-N 219.328 3.112 0 30 BGAC CN[C@H]1Cc2ccccc2N(C)c2ccccc21 4626658 YXVZOBVWVRFPTE-AWEZNQCLSA-N 238.334 3.271 0 30 BGAC biogenic,in-man CC(C)C[C@@H](C)C[C@@H](C)COCCCN 5759692 PYGQSOZHWWYOSL-CHWSQXEVSA-N 215.381 3.060 0 30 BGAC COc1ccc2c(c1)[C@@H](N)CC1(CCCCC1)O2 11730184 KGSLVAIGQMXJGB-ZDUSSCGKSA-N 247.338 3.180 0 30 BGAC Oc1cc(Cl)c(Cl)cc1-c1cc[nH]n1 96330832 JRIGEGBLSPRTKR-UHFFFAOYSA-N 229.066 3.089 0 30 BGAC C=CC(=O)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 256435226 ZKPBJHSNKLZLCD-SDDRHHMPSA-N 208.301 3.075 0 30 BGAC CC(C)(C)c1ccc2c(c1)[C@@H](O)CCCO2 62610134 RNJGEBOJJBLVMS-LBPRGKRZSA-N 220.312 3.190 0 30 BGAC in-vitro FC1(F)CCc2ccc(Br)cc21 216746812 IRCRIVKAIGLSEA-UHFFFAOYSA-N 233.055 3.487 0 30 BGAC COc1ccc2cc(C)nc(Cl)c2c1 95093191 QNXXMSPGOLFCCV-UHFFFAOYSA-N 207.660 3.205 0 30 BGAC FC1(F)C[C@@H]1Oc1ccc(Br)cc1 521399035 APGAHIHIJPLBKY-QMMMGPOBSA-N 249.054 3.236 0 30 BGAC FC(F)(F)c1cc(Br)co1 950757247 LECHDGCZVYAQSL-UHFFFAOYSA-N 214.968 3.061 0 30 BGAC Cc1ncc2c(n1)-c1cc(F)ccc1SC2 111263 RDRLRKJBABMERQ-UHFFFAOYSA-N 232.283 3.197 0 30 BGAC CSc1ncc(-c2ccc(Cl)cc2)[nH]1 13658506 PLMBPRNPVNHZRQ-UHFFFAOYSA-N 224.716 3.452 0 30 BGAC CN1CCC(c2n[nH]c3cc(Cl)ccc23)CC1 34212223 CXPQMMRSFJHSER-UHFFFAOYSA-N 249.745 3.026 0 30 BGAC Cc1ccccc1C(=O)C(C)(Cl)Cl 39055716 VJKZKDNGSLRFCO-UHFFFAOYSA-N 217.095 3.372 0 30 BGAC Clc1ccc(SCc2ncon2)cc1 105857 UXCOHNAZTJWCSG-UHFFFAOYSA-N 226.688 3.015 0 30 BGAC Nc1c(-c2ccccc2O)oc2ccccc12 39119558 RZOWNCJJDZAHAG-UHFFFAOYSA-N 225.247 3.388 0 30 BGAC C[C@@H]1C[C@]1(N)c1ccc(C(C)(C)C)cc1 84367253 JPBYZNBGFHFPMT-QMTHXVAHSA-N 203.329 3.178 0 30 BGAC Clc1ccc(-c2ccc3c(c2)OCO3)cn1 221405718 ZCSUCDDCQNYNPV-UHFFFAOYSA-N 233.654 3.131 0 30 BGAC O=C(O)CSc1cccc(Cl)c1Cl 131919 NEXGUAUTGPGLCE-UHFFFAOYSA-N 237.107 3.170 0 30 BGAC CN1CC[C@@](CC(C)(C)C)(c2cccc(O)c2)C1 3604820 KKDBMZZXJQGCGF-INIZCTEOSA-N 247.382 3.402 0 30 BGAC CSc1ccc(N(C)C(=O)C(C)(C)C)o1 34557534 PANHQTAQGYQBKS-UHFFFAOYSA-N 227.329 3.010 0 30 BGAC CC(C)(C)[C@H]1CCCC[C@@H]1OCCCCO 90156316 GFVWSUIPAJYAEG-STQMWFEESA-N 228.376 3.380 0 30 BGAC CC(=O)[C@@H]1C(C)=C(C)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12 256456209 RXOSUBQGTPGAAM-QSLWVIQJSA-N 204.313 3.204 0 30 BGAC CCCCCCC(=O)Nc1ccc(O)cc1 11638600 QJMZEFAKAHFNRX-UHFFFAOYSA-N 221.300 3.301 0 30 BGAC COC(=O)CCCc1ccc(Cl)c(Cl)c1 74468757 LZOFSZPLOMWNCR-UHFFFAOYSA-N 247.121 3.489 0 30 BGAC in-vitro Clc1cc2c(cc1Br)CCO2 82322106 OZYJDXKIXMQKFF-UHFFFAOYSA-N 233.492 3.037 0 30 BGAC CCCNC(=O)[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 256091203 VHLYQNIIJBSJPU-RWMBFGLXSA-N 225.376 3.221 0 30 BGAC Cc1ccc2ccncc2c1Br 306490267 YSPYFTJORZWNFD-UHFFFAOYSA-N 222.085 3.306 0 30 BGAC CC(=O)c1ccccc1N=C[C@@H]1CCCCC1=O 257354602 YSVNHQKRTQOLCP-LBPRGKRZSA-N 243.306 3.351 0 30 BGAC CC1(C)Cc2ccc(cc2)CC(C)(C)OC(=O)O1 2265362235 PCJALFFYNBWRHA-UHFFFAOYSA-N 248.322 3.496 0 30 BGAC FC1(F)C(F)(Cl)C(F)(F)C1(F)Cl 1847519 KRJPKQWOPWRKOT-UHFFFAOYSA-N 232.938 3.080 0 30 BGAC N=C(N)SCc1c(Cl)cccc1Cl 4377626 PHDJNQQXOMCMRL-UHFFFAOYSA-N 235.139 3.120 0 30 BGAC COc1ccc2oc(Br)cc2c1 199591075 BNGYLDVNNLUTEM-UHFFFAOYSA-N 227.057 3.204 0 30 BGAC CCn1ccsc1=Nc1c(C)cccc1C 255993190 OUOLGJPXMTUVJP-UHFFFAOYSA-N 232.352 3.419 0 30 BGAC CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccco1 1036871 LXYWFGIARBAFBQ-FRRDWIJNSA-N 249.354 3.470 0 30 BGAC CC1(C)[C@@H](/C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O 95887431 SPVZAYWHHVLPBN-ZHTATXEXSA-N 242.624 3.028 0 30 BGAC C[C@H]1[C@@H](O)C[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C 96332031 AEJKOZRRMKOBQS-ITTXBHIMSA-N 222.372 3.466 0 30 BGAC CCn1ccc2c(Br)cccc21 124050399 ZAYNZVWIRUKCAA-UHFFFAOYSA-N 224.101 3.424 0 30 BGAC CCCC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 267330493 YMXRBJAUZVMBOC-QNWJLWSRSA-N 222.328 3.154 0 30 BGAC CN1Cc2ccccc2N(C)c2ccccc21 2010725 ISNMCLQAHBYOKS-UHFFFAOYSA-N 224.307 3.404 0 30 BGAC COc1ccccc1C[C@H](C)NCc1ccco1 31283466 RNCJWGNMKVTARX-LBPRGKRZSA-N 245.322 3.009 0 30 BGAC O[C@H]1C[C@@H](c2ccc(F)cc2)c2ccccc21 33609294 UGJGBFDLCVVAQK-GJZGRUSLSA-N 228.266 3.395 0 30 BGAC O[C@@H](CC(F)(F)F)c1ccc(Cl)cc1 40243908 KFULPSDZEIHRRE-QMMMGPOBSA-N 224.609 3.326 0 30 BGAC CCSc1ccc(-c2ccc(CO)cn2)cc1 39927633 PJFGFYZNAUQBBP-UHFFFAOYSA-N 245.347 3.353 0 30 BGAC Clc1ccccc1C[C@H]1CCCCCN1 3735042 FPHRGKMQZIWWQQ-GFCCVEGCSA-N 223.747 3.415 0 30 BGAC in-vitro CC(=O)Oc1ccccc1Cc1ccccc1 39203494 KQTWEZXWDSPUPD-UHFFFAOYSA-N 226.275 3.203 0 30 BGAC COC(=O)[C@@](C)(Cc1ccccc1)C(C)C 44135100 ZLWHOWTZEHTXBS-AWEZNQCLSA-N 220.312 3.064 0 30 BGAC C[C@H](CC(=O)O)c1cccc(Br)c1 96878123 CVXWVKRMNAFDGY-SSDOTTSWSA-N 243.100 3.027 0 30 BGAC CC(C)[C@H]1CC=C(C[C@@H]2CCC(=O)O2)CC1 33637365 WBQWMDBLUQLXSV-STQMWFEESA-N 222.328 3.465 0 30 BGAC C[C@]1(Cc2cc(Cl)cs2)CCCN1 134345516 CDWYHSPANTYBRQ-SNVBAGLBSA-N 215.749 3.086 0 30 BGAC CCCOP(=O)(CCC)OCCC 2560590 KETARUSDLXXJCJ-UHFFFAOYSA-N 208.238 3.443 0 30 BGAC CC(C)(C)c1cccc([C@](C)(F)CN)c1 257827763 HXDNUZYOJNKQBZ-CYBMUJFWSA-N 209.308 3.128 0 30 BGAC CCC[C@]1(c2cccc(C)c2)CCN(C)C1 3640411 FQBIPKOLTLNHDX-HNNXBMFYSA-N 217.356 3.368 0 30 BGAC Cc1ccc(-c2cnc(Cl)nc2)cc1 39366449 AXBSAMHKWMWOKP-UHFFFAOYSA-N 204.660 3.105 0 30 BGAC CC(C)(C)OC(=O)c1cccc(Cl)c1F 131053650 TZULOFAAFWUBMK-UHFFFAOYSA-N 230.666 3.434 0 30 BGAC Cc1nc(-c2ccc(F)c(F)c2)cs1 92391 XNBDEUYJTNGMPG-UHFFFAOYSA-N 211.236 3.397 0 30 BGAC CC(C)=CCC/C(C)=C/CC1OCCO1 5158567 XCESWGXOHXDKAJ-KPKJPENVSA-N 210.317 3.442 0 30 BGAC Cc1cc(-c2ccno2)sc1Br 40435070 YQBFLJQXISSAEQ-UHFFFAOYSA-N 244.113 3.474 0 30 BGAC Cc1ccc(SCC(F)(F)F)c(N)c1 37193314 QOKADNKYDDRNET-UHFFFAOYSA-N 221.247 3.232 0 30 BGAC in-vitro CC[C@H](N)c1ccc(C(F)(F)F)c(F)c1 71261410 LPQFPLJRYJOIMC-VIFPVBQESA-N 221.197 3.254 0 30 BGAC Cc1cc(C)c(C(F)(F)F)c(Cl)n1 1535539221 RPMIDTVEHBXXPZ-UHFFFAOYSA-N 209.598 3.371 0 30 BGAC CCC(CC)(COCc1ccccc1)C(=O)O 230082542 DSNQMEKMNUDIFZ-UHFFFAOYSA-N 236.311 3.094 0 30 BGAC Cc1cc(Cl)ccc1Oc1ncccc1N 132723 NWUYDQMZDDYERT-UHFFFAOYSA-N 234.686 3.418 0 30 BGAC Cc1ccc(Sc2ccc(N)cn2)cc1 92546 LMYPUMQCZZBMSP-UHFFFAOYSA-N 216.309 3.123 0 30 BGAC C[C@@H]1CCCC[C@H]1C(=O)N1CCCCCC1 1733522 CJLSOGGQZIXSMO-CHWSQXEVSA-N 223.360 3.215 0 30 BGAC CN(C)c1ccc(-c2ccccc2)cc1O 2032113 ORIAIGHQLDPLDL-UHFFFAOYSA-N 213.280 3.125 0 30 BGAC O=c1cc(-c2ccccc2)[nH]c2cc(F)ccc12 13124370 BYJCJRZLYIMEQO-UHFFFAOYSA-N 239.249 3.334 0 30 BGAC c1ccc(-c2nccc3c2CCCCC3)nc1 35904838 CWQUYJNGGHJIQX-UHFFFAOYSA-N 224.307 3.413 0 30 BGAC O[C@@H](c1csc2ccccc12)C(F)(F)F 40258479 WAYSUEKROXOKQO-VIFPVBQESA-N 232.226 3.497 0 30 BGAC in-vitro Fc1ccc2[nH]cc(Br)c2c1 42684396 YXFQNEUIXLDSEZ-UHFFFAOYSA-N 214.037 3.070 0 30 BGAC c1ccc(-c2cnn([C@@H]3CCCCO3)c2)cc1 60289640 HROBQYIJFDPCMU-AWEZNQCLSA-N 228.295 3.249 0 30 BGAC Fc1cc(C(F)(F)F)c(Cl)c(F)n1 66327853 ZMJLUWZDJQGOOP-UHFFFAOYSA-N 217.524 3.032 0 30 BGAC CC(C)=CCc1cc(C(=O)O)ccc1F 958720358 WXEDDARXJKCTOT-UHFFFAOYSA-N 208.232 3.033 0 30 BGAC CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NC(=O)C1CCC1 135897 YBHUPGZTPJLXBK-CORIIIEPSA-N 235.371 3.118 0 30 BGAC CCC[C@@]1(c2cccc(O)c2)CCN(C)[C@@H]1C 5561333 OBYDMLRGRMBDKW-IUODEOHRSA-N 233.355 3.154 0 30 BGAC O=C(O)c1csc(Cc2ccccc2)c1 6339690 AKYDAHAQVOBLED-UHFFFAOYSA-N 218.277 3.037 0 30 BGAC N[C@H]1CCCc2c1ccc(Cl)c2Cl 95642285 MWBLTXQYXDMWTF-VIFPVBQESA-N 216.111 3.330 0 30 BGAC COc1ccn2c1cnc1c(Cl)cccc12 71791842 MIYKVMRUGQZQKG-UHFFFAOYSA-N 232.670 3.150 0 30 BGAC CC(=O)C(=CC[C@H]1CC=C(C)C1(C)C)C(C)=O 33608951 OKUGEEUWTIUDSY-CYBMUJFWSA-N 234.339 3.473 0 30 BGAC COc1ccc2cc3c(c(C)c2c1)COC3 39109468 RUTRTUPJCADJCF-UHFFFAOYSA-N 214.264 3.187 0 30 BGAC Fc1cccc(-c2cnc(Br)o2)c1 75842720 DVEHHNSBLGQHET-UHFFFAOYSA-N 242.047 3.243 0 30 BGAC Fc1ccc(C(F)(F)F)c(Br)n1 307309521 XKYDUAQRESIJGB-UHFFFAOYSA-N 243.985 3.002 0 30 BGAC CC1=CC[C@H]([C@]2(C)CC[C@@H](C(C)(C)O)O2)CC1 14859994 RKBAYVATPNYHLW-YDHLFZDLSA-N 238.371 3.441 0 30 BGAC endogenous,in-man CC(C)CCC[C@@H](C)[C@@H]1CCCOC1=O 33637131 PBJIRSQPYIGFLC-NEPJUHHUSA-N 212.333 3.402 0 30 BGAC CCCCC[C@H]1O[C@@H](OCC)C[C@H]1C 39098956 GDZVPDYJNUKCAQ-IJLUTSLNSA-N 200.322 3.354 0 30 BGAC O=Cc1cccc(-c2cccc3c2CCC3=O)c1 90669357 KMIAPJNDPAMOAL-UHFFFAOYSA-N 236.270 3.295 0 30 BGAC C[C@]1(c2ccc(Br)cc2)CCO1 222090718 HHGDAOQADCPNMB-SNVBAGLBSA-N 227.101 3.085 0 30 BGAC CC(C)(C)[C@]1(O)C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 250703484 OVTMMWBQALGBLP-SSKLVLDBSA-N 208.345 3.220 0 30 BGAC CCC(CC)COC(=O)C[C@@H]1C=CCC1 38648378 KCCAJFPBAQGCQC-GFCCVEGCSA-N 210.317 3.322 0 30 BGAC CC(C)(O)CCCC1=CC[C@@](C)(C(=O)O)CC1 198690383 SQYPJDBIHYRVEZ-CQSZACIVSA-N 240.343 3.129 0 30 BGAC CC(C)(C)NC(=O)Oc1ccc(Cl)cc1 135172 VOUONCHWMNOKAZ-UHFFFAOYSA-N 227.691 3.227 0 30 BGAC CCCCCC[C@H](CCC)OP(=O)(O)O 5820557 VEUUGZQJNGFYBU-JTQLQIEISA-N 238.264 3.235 0 30 BGAC O=C(Cc1ccc(F)cc1Cl)c1ccoc1 69630654 ZVBSUVOIDLZNDZ-UHFFFAOYSA-N 238.645 3.498 0 30 BGAC Cc1c(Br)ccc(C=O)c1Cl 575674393 SSWIJTBQGQBYAD-UHFFFAOYSA-N 233.492 3.223 0 30 BGAC Fc1cc(OCC2CC2)ccc1Br 83576922 OVWCPNJGLXRMHB-UHFFFAOYSA-N 245.091 3.377 0 30 BGAC O=C1Nc2ccccc2[C@@H]1CCc1ccccc1 90661591 ZLWNRALNMSXGNA-AWEZNQCLSA-N 237.302 3.355 0 30 BGAC Cc1ccc(-c2nc(-c3cc(C)on3)no2)cc1 123395 FALMURPGGXSYLH-UHFFFAOYSA-N 241.250 3.008 0 30 BGAC Ic1ccc(C2CC2)cc1 3096025 AFDRVFGCDMLCKR-UHFFFAOYSA-N 244.075 3.169 0 30 BGAC O=c1cc(-c2ccccc2)[nH]c2c(F)cccc12 13826687 XAKOEESVQXECHQ-UHFFFAOYSA-N 239.249 3.334 0 30 BGAC Brc1ccc2c(c1)CCS2 39209526 HFGPNLPQFASBDW-UHFFFAOYSA-N 215.115 3.097 0 30 BGAC CCCN1CCCc2c1[nH]c1ccccc21 205013573 ZLMHAZRILJQQCZ-UHFFFAOYSA-N 214.312 3.331 0 30 BGAC C[C@H]1C[C@@H](C)Cc2sc(C(=O)O)cc21 82830349 CRZFQBIPIXTJQU-RQJHMYQMSA-N 210.298 3.132 0 30 BGAC Cc1cc(-c2cccc(C=O)c2)ccc1C(=O)O 142109955 AFGZUKJHVNNVQA-UHFFFAOYSA-N 240.258 3.173 0 30 BGAC CCc1ccc(N)cc1NC(=O)OC(C)(C)C 307135764 RQMWOJYXHKVVGT-UHFFFAOYSA-N 236.315 3.178 0 30 BGAC N[C@H](Cc1ccc(F)cc1)c1ccc(F)cc1 11602863 HXXGVFCEHAXKDD-CQSZACIVSA-N 233.261 3.207 0 30 BGAC C1=CCC2(CC1)COC([C@@H]1C[C@H]3C=C[C@H]1C3)OC2 111900070 TVXXSLADYXYNTQ-QJUBBFGZSA-N 246.350 3.298 0 30 BGAC Cc1ccc2c(c1)[C@H](N)CC1(CCCC1)O2 11730123 GNDXBTBITSCDAX-GFCCVEGCSA-N 217.312 3.090 0 30 BGAC CC(C)(C)C(=O)CCc1cccc(F)c1 37115692 CHMDQBTYQKABMS-UHFFFAOYSA-N 208.276 3.374 0 30 BGAC Clc1cc(Br)c2cnoc2c1 238532315 MSGKEUKUYINEIX-UHFFFAOYSA-N 232.464 3.244 0 30 BGAC in-vitro CC(C)c1ccc(C=CC2=NNC(=O)CC2)cc1 2265269948 WXUVHMUASUDVKR-UHFFFAOYSA-N 242.322 3.089 0 30 BGAC COc1cc(-c2ccccc2)cc2c1OCO2 2265352070 PFJKQXKLUULRPA-UHFFFAOYSA-N 228.247 3.091 0 30 BGAC O=C(CCC(F)(F)F)c1ccc(F)cc1 70914981 AKYFEZCJHCXLCJ-UHFFFAOYSA-N 220.165 3.351 0 30 BGAC COc1ccccc1-c1c(C=O)cccc1OC 82307194 SLUAOCXHEUTMJA-UHFFFAOYSA-N 242.274 3.183 0 30 BGAC CC(C)(C)[C@]1(Cc2ccccc2)CCCN1 85702548 PPILGWOYLSTBOK-OAHLLOKOSA-N 217.356 3.397 0 30 BGAC CCN(CC)C(=S)S[Si](C)(C)C 195752435 OVGUMLRVVXSFAI-UHFFFAOYSA-N 221.467 3.181 0 30 BGAC CCCC(=O)O[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 256081341 KYZBDSLEMDHLBR-BJDJZHNGSA-N 210.317 3.154 0 30 BGAC CCCC1OC(CCC)OC(CCC)O1 1841265 OXSRKPVVVMMMER-UHFFFAOYSA-N 216.321 3.428 0 30 BGAC CCCC[C@@H](CC(OCC)OCC)OCC 5821709 LGHYVXDAOJQRAV-LBPRGKRZSA-N 232.364 3.371 0 30 BGAC CC(C)CCC[C@@H](C)[C@H]1CCCOC1=O 33637133 PBJIRSQPYIGFLC-VXGBXAGGSA-N 212.333 3.402 0 30 BGAC CC1(C)CC(=O)c2cc(Cl)ccc2C1 213429000 FFLAYUVNHXJJIH-UHFFFAOYSA-N 208.688 3.495 0 30 BGAC CNC[C@]12CC[C@H](c3ccccc31)c1ccccc12 2265339945 GNRXCIONJWKSEA-KTXOBNNYSA-N 249.357 3.431 0 30 BGAC CC(C)(C)CC(C)(C)SCC(=O)O 5351927 GONLVZLZLHLBQY-UHFFFAOYSA-N 204.335 3.019 0 30 BGAC CCOC(=O)[C@@H]1C(C)(C)[C@]12C=Cc1ccccc12 34065051 ILSQQIOQNIKPAG-CJNGLKHVSA-N 242.318 3.170 0 30 BGAC Clc1ccc(OC(Cl)(Cl)Cl)cn1 118595765 AMSAWBIDWYQHBR-UHFFFAOYSA-N 246.908 3.442 0 30 BGAC in-vitro C/C=C/C(=O)[C@@H]1C(C)=CC[C@H]2[C@H]1C2(C)C 142196596 ABLGZAJOVGRAJX-HNSJSBKASA-N 204.313 3.370 0 30 BGAC Cc1ccccc1-c1cc(Cl)ncc1C(=O)O 21997403 QDEUNYZZOGPUEU-UHFFFAOYSA-N 247.681 3.409 0 30 BGAC CC[C@H](N)[C@H](C)c1cccc(Br)c1 86161785 LQEIVMHVBVFBAO-KCJUWKMLSA-N 242.160 3.290 0 30 BGAC CC[C@H](C)C(=O)O[C@H](C)c1ccccc1 33609589 KOQHMJIFZXCPNR-WDEREUQCSA-N 206.285 3.337 0 30 BGAC N#Cc1cccc(F)c1Sc1ccccc1N 34522442 NEYLWBMVCAJZKX-UHFFFAOYSA-N 244.294 3.431 0 30 BGAC c1csc(-c2cc3cccnc3[nH]2)c1 13990372 PGUOISVXUVNWFV-UHFFFAOYSA-N 200.266 3.291 0 30 BGAC Cc1ccc(C)c([C@H](C(=O)O)C(C)C)c1 19726427 LZMMILZUEOICIQ-GFCCVEGCSA-N 206.285 3.128 0 30 BGAC CCCCCC[C@]1(C)N([O])C(C)(C)C(C)=[N+]1C 100074192 FFZLDZFUARTODH-AWEZNQCLSA-N 240.391 3.216 0 30 BGAC Cc1cccc(Oc2ccc(N)c(C)n2)c1C 36251925 FPVWGPSUCIWSRX-UHFFFAOYSA-N 228.295 3.381 0 30 BGAC COc1ccc(-c2scc3c2OCCO3)cc1 71186776 XUQGMFYCGYHWKU-UHFFFAOYSA-N 248.303 3.195 0 30 BGAC Cc1ccc(NC(=S)NC(C)(C)C)cc1F 164992 XNCGSCTYWOISDI-UHFFFAOYSA-N 240.347 3.219 0 30 BGAC O=C(O)c1cc(C2CC2)cc(C(F)(F)F)c1 675053468 KSUAKCHOCKVFPK-UHFFFAOYSA-N 230.185 3.281 0 30 BGAC COc1ccc2c(c1)C(=O)[C@H]1CCCCC1=N2 5733797 WMUGJACFAGQICB-JTQLQIEISA-N 229.279 3.154 0 30 BGAC O=C(c1ccccc1)c1ccc2ncccc2c1 13602161 AVPITPOWAVYARW-UHFFFAOYSA-N 233.270 3.466 0 30 BGAC NCc1csc(-c2cc3ccccc3o2)n1 40999805 KXTOETZZMQYBJR-UHFFFAOYSA-N 230.292 3.015 0 30 BGAC COc1ccc(C(F)(F)F)c2cccnc12 95616971 IJWPTCMNAMOWLP-UHFFFAOYSA-N 227.185 3.262 0 30 BGAC CC[C@@H](C)OB(O[C@H](C)CC)O[C@H](C)CC 256090276 MOFPNEADTSBYFQ-IJLUTSLNSA-N 230.157 3.417 0 30 BGAC CCCc1ccc(SC(=O)N(C)C)cc1O 133132 WUTBULHKGSZGAF-UHFFFAOYSA-N 239.340 3.118 0 30 BGAC Cc1cc(Br)c2ccc(F)cc2n1 32099865 GAPATPYIYKFBSG-UHFFFAOYSA-N 240.075 3.445 0 30 BGAC CCOC1=CC(=S)N(c2ccc(C)cc2)C1 39125040 OFPHJOVHRHUJEL-UHFFFAOYSA-N 233.336 3.063 0 30 BGAC CC1(C)OCc2cccc(Br)c2O1 98181468 UOHNNAOIKXQJCE-UHFFFAOYSA-N 243.100 3.094 0 30 BGAC O=C(O)CCc1cc(Cl)sc1Cl 141347797 OUPPTFALQMOJHE-UHFFFAOYSA-N 225.096 3.072 0 30 BGAC CCSc1nnc(C=Cc2ccccc2)o1 2265233892 LCBSIIXPYBDSAW-UHFFFAOYSA-N 232.308 3.352 0 30 BGAC Cc1ccc(C(=O)Nc2ccc(F)cc2)c(O)c1 19839551 HDPUBNMJMVDMBW-UHFFFAOYSA-N 245.253 3.092 0 30 BGAC CC(=O)[C@H](C)[C@H](O)C[C@H](C)CCC=C(C)C 6036275 DBYVTQFXXWPQMN-MBNYWOFBSA-N 226.360 3.345 0 30 BGAC Cc1ccc(N)c(-c2ccccc2F)c1 20442730 OHOJTBGREFVWOG-UHFFFAOYSA-N 201.244 3.383 0 30 BGAC Cc1cc(N)c2c(Cl)ccc(C)c2n1 32099402 IMSZFAGLTGEEJY-UHFFFAOYSA-N 206.676 3.087 0 30 BGAC CN(C)C(=S)Nc1cc(Cl)cc(Cl)c1 98416 LHZFVKGRLDDYBV-UHFFFAOYSA-N 249.166 3.252 0 30 BGAC Cc1n[nH]c(=S)n1[C@H]1CCC[C@H](C)C1 37256422 JVCUKOSWNXMSJY-CBAPKCEASA-N 211.334 3.000 0 30 BGAC in-vitro O=C(Nc1ccsc1)Nc1ccsc1 39318137 OHWZABBIZWQMRY-UHFFFAOYSA-N 224.310 3.454 0 30 BGAC Cc1nc(Br)ccc1C(F)(F)F 238481172 XOBRYNQTGHJAIH-UHFFFAOYSA-N 240.022 3.171 0 30 BGAC FC1(F)C[C@H]1Oc1ccc(Br)cc1 521399034 APGAHIHIJPLBKY-MRVPVSSYSA-N 249.054 3.236 0 30 BGAC CC1=CC[C@H]([C@H](C)C[C@@H]2CCC(=O)O2)CC1 33610951 QHJBCNKYSABBGA-AGIUHOORSA-N 222.328 3.465 0 30 BGAC CC(=O)/C(C)=C/C[C@H](C)CCCC(C)(C)O 33953571 ZYZZYMDGACMDKZ-LWMMSDEHSA-N 226.360 3.489 0 30 BGAC FC1(F)CO[C@@H]1c1ccc(Br)cc1 1535641998 XNFHKHLIJIPODB-MRVPVSSYSA-N 249.054 3.156 0 30 BGAC C#CC(CC)(CC)Nc1ccsc1C(=O)O 108674 IJNZNXQLANOYJT-UHFFFAOYSA-N 237.324 3.050 0 30 BGAC COc1c(Cl)c(C)nc(C)c1Cl 32236523 DMXZRUOFBXZXSC-UHFFFAOYSA-N 206.072 3.014 0 30 BGAC c1ccc2cc(COC3CCNCC3)ccc2c1 3647 MJJDYOLPMGIWND-UHFFFAOYSA-N 241.334 3.108 0 30 BGAC in-man Nc1cc(-c2cccc(Cl)c2Cl)no1 20078643 UNUCFRYERLSMOM-UHFFFAOYSA-N 229.066 3.231 0 30 BGAC CC[n+]1ccc(C)c2ccc(Cl)cc21 5955905 OPASPQVQNDVXFR-UHFFFAOYSA-N 206.696 3.109 0 30 BGAC N[C@H](CC1CC1)c1cccc(Br)c1 82327943 GEWLRYOMLAPARU-LLVKDONJSA-N 240.144 3.249 0 30 BGAC CCCOc1ccc(Br)c(OC)c1 113236107 DJVGJPKDBDIQQL-UHFFFAOYSA-N 245.116 3.247 0 30 BGAC C[C@H]1c2cc(Br)ccc2O[C@@H]1C 1535538969 SRFPLWAUHXFLAY-RNFRBKRXSA-N 227.101 3.334 0 30 BGAC C[C@H]1OC(C(C)(C)Cc2ccccc2)O[C@@H]1C 6031815 SLFGDPCCOZHKSS-VXGBXAGGSA-N 234.339 3.405 0 30 BGAC CCc1cccc2cc(C(=O)OC)c(Cl)nc12 675051378 IQAAJLXDCWIBGV-UHFFFAOYSA-N 249.697 3.237 0 30 BGAC CCCCCC[C@H](C[C@H](OC)OCC)OC 1633950 JBLJTYZSYJSTNX-CHWSQXEVSA-N 232.364 3.371 0 30 BGAC COC(C[C@H](C)CCC=C(C)C)OC 2379273 SEXUFKWNUNQRSS-LLVKDONJSA-N 200.322 3.378 0 30 BGAC CCOc1cc(N(CC)CC)ccc1N=O 5139416 ZGIPPORIRYMMLA-UHFFFAOYSA-N 222.288 3.329 0 30 BGAC N[C@H](CC(F)(F)F)c1ccc(Cl)cc1 19421849 CFWADCJNLVSUEU-MRVPVSSYSA-N 223.625 3.292 0 30 BGAC in-vitro C[C@]1(O)c2ccccc2CC[C@@H]1c1cccnc1 21994604 CKGNGPQHAZSLBX-CVEARBPZSA-N 239.318 3.019 0 30 BGAC CN1C(=CC(=O)CCl)C(C)(C)c2ccccc21 8654466 BRXMHAHJRYVVSM-UHFFFAOYSA-N 249.741 3.106 0 30 BGAC CN[C@@H](c1cccc(Cl)c1)c1ccccn1 44568769 NORGYAXAFIIMRW-ZDUSSCGKSA-N 232.714 3.044 0 30 BGAC C[C@H](N)c1ccc(C(F)(F)F)cc1Cl 212710721 SQDYNHWWIVDWAV-YFKPBYRVSA-N 223.625 3.379 0 30 BGAC CN[C@H](C)C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265289682 LMGZYDOGXGRMSP-RGDJUOJXSA-N 207.361 3.201 0 30 BGAC Cc1nnc(Nc2ccc(Cl)cc2)s1 73544 LVBWORXHLYVCOL-UHFFFAOYSA-N 225.704 3.244 0 30 BGAC COc1ccc2c(C(C)=O)cccc2c1 5167637 WMGUVQVDQWMMBL-UHFFFAOYSA-N 200.237 3.051 0 30 BGAC biogenic OCc1cccc(-c2nccc3ccccc23)c1 71792013 DBHNUOWVONUFLT-UHFFFAOYSA-N 235.286 3.394 0 30 BGAC O=C(Nc1ccccc1)c1ccc2ncccc2c1 171260 RCUHLBRIQYJPQY-UHFFFAOYSA-N 248.285 3.487 0 30 BGAC CCN(CC)c1cc(N)ccc1C(F)(F)F 685948627 REZWOZNKSMMTOJ-UHFFFAOYSA-N 232.249 3.134 0 30 BGAC CCCc1cc(=O)c2ccc(Cl)cc2[nH]1 32099916 HFNHQRSPVCRLSJ-UHFFFAOYSA-N 221.687 3.134 0 30 BGAC C[C@]1(c2ccccc2Br)CCO1 306746601 BWBBTEQNECEZAM-SNVBAGLBSA-N 227.101 3.085 0 30 BGAC O=C/C(CCCl)=C(\Cl)c1ccccc1 31331703 XFAWAGDMIKYIIK-KHPPLWFESA-N 229.106 3.464 0 30 BGAC CC(C)C(=O)OCC[C@H](C)c1ccccc1 33608087 KHLORCDQQNVRAB-LBPRGKRZSA-N 220.312 3.379 0 30 BGAC FC(F)(F)C1=CCN(Cc2ccccc2)CC1 79065809 XNQGVFRIRWHYQT-UHFFFAOYSA-N 241.256 3.381 0 30 BGAC Cc1cc(C(=O)O)[nH]c1-c1ccc(Cl)cc1 211641176 FZSAXPYOMJWKIZ-UHFFFAOYSA-N 235.670 3.342 0 30 BGAC Cc1ccc(NC(=O)c2ccc(F)cc2)cc1O 365027 NLAYRTFGILQAAU-UHFFFAOYSA-N 245.253 3.092 0 30 BGAC COc1ccc([C@H]2C[C@@H](C)CN2)c(Cl)c1 3704963 XHEFECWUYHIJGJ-PRHODGIISA-N 225.719 3.019 0 30 BGAC CCOCO[C@H]1C[C@H](C)CC(C)(C)C1 39111275 UNLXQJFUEVOBIS-QWRGUYRKSA-N 200.322 3.212 0 30 BGAC Cc1nc(Cc2ccccc2)sc1[C@H](C)O 44594088 KTWHUDHHHQIMHN-JTQLQIEISA-N 233.336 3.096 0 30 BGAC in-vitro N#CC(C#N)=C/C=C/c1ccccc1Cl 201152950 BDGWYALOIUWYFL-ZZXKWVIFSA-N 214.655 3.327 0 30 BGAC CC(C)=CCCN1C(=S)CCCC1=S 39125012 BSDZFXSHZREUHA-UHFFFAOYSA-N 227.398 3.483 0 30 BGAC OCc1ccc(F)c(-c2cccc(F)c2F)c1 1241150785 JFASRIQQHVDJEP-UHFFFAOYSA-N 238.208 3.263 0 30 BGAC C[C@H]1Cc2sc(C(=O)O)cc2[C@H](C)C1 82830347 CRZFQBIPIXTJQU-RNFRBKRXSA-N 210.298 3.132 0 30 BGAC CCOC(/C=C/c1ccccc1C)OCC 90471418 NHECZLDKURXSJI-ZHACJKMWSA-N 220.312 3.407 0 30 BGAC Cc1cc([C@@H]2CN(C(C)(C)C)CO2)cc(C)c1N 2529770 FJMSXUDQWAEDET-ZDUSSCGKSA-N 248.370 3.015 0 30 BGAC CC1(C)Cc2ccc(Br)cc2[C@@H]1O 238245864 MUUQNZRBXJZFDO-JTQLQIEISA-N 241.128 3.065 0 30 BGAC COc1c(C)cc(Cl)cc1[C@@H]1C[C@@H](C)CN1 3705093 KXDRHQNQKYWVIL-PELKAZGASA-N 239.746 3.328 0 30 BGAC CCC/C=C/C(=O)Oc1ccc(C)cc1 33843277 ZSNJETLPYLDVIM-AATRIKPKSA-N 204.269 3.257 0 30 BGAC Cc1n[nH]c(=S)n1[C@@H]1CCC[C@@H](C)C1 37256424 JVCUKOSWNXMSJY-VXNVDRBHSA-N 211.334 3.000 0 30 BGAC in-vitro Fc1ccc(-n2nccc2-c2ccncc2)cc1 72190550 WUILGDUHBFELGM-UHFFFAOYSA-N 239.253 3.073 0 30 BGAC CC(C)(C)c1ccc(N)cc1OCC1CC1 215769640 NEOYAKZWUAHPRV-UHFFFAOYSA-N 219.328 3.355 0 30 BGAC CCCCCC[C@@H]1C[C@](C)(Cl)C(=O)O1 33606655 DEEWWKCLWPGBBC-KOLCDFICSA-N 218.724 3.270 0 30 BGAC CC(C)C[C@H](N)[C@@H]1C[C@H]1c1ccccc1 253123656 OXDBOUHXTCSCEK-MJBXVCDLSA-N 203.329 3.164 0 30 BGAC CCCCc1cc(C)c2[nH]c(=O)cc(C)c2c1 3129243 LNCUSBIFWIRMNL-UHFFFAOYSA-N 229.323 3.488 0 30 BGAC N#C[C@H]1C(=O)c2ccccc2Nc2ccccc21 34606643 OZXFNWPZRZATNT-GFCCVEGCSA-N 234.258 3.234 0 30 BGAC NC1(Cc2ccc(F)cc2F)CCCCC1 50885562 OMVSMPPFMQBQPE-UHFFFAOYSA-N 225.282 3.169 0 30 BGAC Cc1ccccc1[C@@H]1CCCC[C@@H](O)C1 70776650 OMWLGIXNRGBAAW-CHWSQXEVSA-N 204.313 3.404 0 30 BGAC in-vitro CCSc1ccc(CO)c(Br)c1 233867860 BKBQHNXEQYKTHE-UHFFFAOYSA-N 247.157 3.053 0 30 BGAC CC(C)c1ccc(N2C(=O)CSC2=O)cc1 1045745 MPKWXCQOWFJQOV-UHFFFAOYSA-N 235.308 3.010 0 30 BGAC CCc1c2n(c3ccc(C)cc13)CCN[C@@H]2C 5529324 NBEWIUGRGMDDCU-LLVKDONJSA-N 228.339 3.176 0 30 BGAC CC(C)(C)Oc1ccc(CN)c(C(F)(F)F)c1 36889116 LJMNWNQABBSGBI-UHFFFAOYSA-N 247.260 3.341 0 30 BGAC in-vitro CCO[C@H]1CCc2ccccc2[C@H]1OCC 39098898 OJOFQHHEESKEEV-UONOGXRCSA-N 220.312 3.116 0 30 BGAC CNc1cc(Cl)cc(OC(F)(F)F)c1 199770234 HLDCPLLOORDYKL-UHFFFAOYSA-N 225.597 3.280 0 30 BGAC CCCC(=O)O[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 256081344 KYZBDSLEMDHLBR-RHYQMDGZSA-N 210.317 3.154 0 30 BGAC O=C(O)[C@H](F)c1ccc(Cl)cc1Cl 108279551 SGMWYPGLAVFOQA-SSDOTTSWSA-N 223.030 3.089 0 30 BGAC CCCC[C@@H](N)CCC(=O)c1ccccc1 2265364161 LUYILOFVDYRUFG-CYBMUJFWSA-N 219.328 3.167 0 30 BGAC CCN1C(=CC(C)=O)Sc2ccccc21 185431 ZAQJHSAPJIMKAM-UHFFFAOYSA-N 219.309 3.049 0 30 BGAC Cc1ccccc1[C@@H]1CCCC[C@H](O)C1 70776645 OMWLGIXNRGBAAW-OLZOCXBDSA-N 204.313 3.404 0 30 BGAC in-vitro C[C@@]1(CCCc2ccccc2)CCCN1 85698263 QNWOJYMOHUQYSZ-CQSZACIVSA-N 203.329 3.151 0 30 BGAC C[C@@H]1CC[C@]2(C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)O1 256410935 CYMMPGKBOROHLH-NKTODWNOSA-N 206.329 3.380 0 30 BGAC CC(=O)[C@@H]1C[C@@H]2C=C(C)[C@H]1C[C@@H]2C(C)C 2534697 MUKZVYSKXMCCLW-DGAVXFQQSA-N 206.329 3.450 0 30 BGAC COc1ccc([C@@H]2C[C@@H](C)CN2)c(Cl)c1 3704961 XHEFECWUYHIJGJ-PELKAZGASA-N 225.719 3.019 0 30 BGAC CC[C@H]1CCN[C@@H]1c1cc(C)cc(C)c1 3733254 LPYYSLCBWFJMBV-JSGCOSHPSA-N 203.329 3.364 0 30 BGAC C[C@H](Sc1ccc2c(c1)CCCC2)C(=O)O 19687188 QWHDPLARUYENQT-VIFPVBQESA-N 236.336 3.131 0 30 BGAC FC(F)Cc1ccccc1Br 63360998 YTIGSEZQCNWTSK-UHFFFAOYSA-N 221.044 3.257 0 30 BGAC C/C=C/CN1C(S)=CCc2ccccc21 100113872 FSNOWWHSPPAZFY-NSCUHMNNSA-N 217.337 3.396 0 30 BGAC CC1(C)O[C@H]1c1nc2ccccc2s1 34597248 SLAVYGZWNFJSKR-VIFPVBQESA-N 205.282 3.146 0 30 BGAC CC[C@@H]1CC[C@@H]2CCc3ccccc3N21 39039461 RQECPVMZCYYSJU-OLZOCXBDSA-N 201.313 3.380 0 30 BGAC Cc1cc(Cl)ccc1C1=CCNCC1 84386667 XGLSRMJNPQPWCV-UHFFFAOYSA-N 207.704 3.025 0 30 BGAC in-vitro C[C@@]1(Cc2ccc(Cl)cc2)CCCN1 85697917 UONVJBMSTXQKOQ-LBPRGKRZSA-N 209.720 3.025 0 30 BGAC CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)c1ccco1)C2 102925033 UGDSANXTSCLZRG-WBIUFABUSA-N 247.338 3.224 0 30 BGAC O=c1oc(C=Cc2ccccc2)nc2ccccc12 2265279630 KBAXULDFOCTUNQ-UHFFFAOYSA-N 249.269 3.358 0 30 BGAC CCC[C@@H]1CNc2cc(Cl)ccc2O1 21148541 WWZODEQNNONCHT-SECBINFHSA-N 211.692 3.313 0 30 BGAC c1cc([C@H]2N=N[C@H](c3ccncc3)S2)ccn1 31983019 USFUGZPSALNPPL-RYUDHWBXSA-N 242.307 3.373 0 30 BGAC O[C@]12CCCc3cccc(c31)-c1ccccc12 38171358 OVSQBVKUKPDWKD-INIZCTEOSA-N 222.287 3.239 0 30 BGAC O=C1Nc2ccccc2[C@H]1Cc1cccs1 100242862 LMYJZLPZMDKYGL-LLVKDONJSA-N 229.304 3.027 0 30 BGAC COC(=O)C(F)(c1ccccc1)c1ccccc1 137130862 VEGXGSSVPREAMX-UHFFFAOYSA-N 244.265 3.073 0 30 BGAC CC(=O)[C@@H]1C(C)=C(C)[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 256456198 RXOSUBQGTPGAAM-HTVCTNPSSA-N 204.313 3.204 0 30 BGAC Cc1ccc2c(N)cccc2c1Br 1565503606 IGBBVJXQLUCJIU-UHFFFAOYSA-N 236.112 3.493 0 30 BGAC Fc1nc2ccccc2cc1Br 32298495 TZQPMQWGLQPGLG-UHFFFAOYSA-N 226.048 3.136 0 30 BGAC CC(=O)O[C@H]1C=C2CCCC[C@]2(C)CC1 1730040 BICPHIIHGNNJJR-CHWSQXEVSA-N 208.301 3.219 0 30 BGAC CCCC[C@H](CC(OCC)OCC)OCC 5822028 LGHYVXDAOJQRAV-GFCCVEGCSA-N 232.364 3.371 0 30 BGAC Oc1ccc(-c2cccnc2)cc1Cl 47216523 UQBLDLZPORHYDZ-UHFFFAOYSA-N 205.644 3.108 0 30 BGAC in-vitro FC1(F)CC(c2nc(Cl)cc(Cl)n2)C1 606301671 VJBUAHNYGWNFNA-UHFFFAOYSA-N 239.052 3.296 0 30 BGAC c1ccc(CCOCc2ccccc2)cc1 6096212 MTWBNQBGOBEJKB-UHFFFAOYSA-N 212.292 3.446 0 30 BGAC CCCN(CCC)[C@@H]1C[C@H]1c1cccc(O)c1 13755511 SGAIAYHFAITRSL-LSDHHAIUSA-N 233.355 3.370 0 30 BGAC C[C@H]1CCc2nc(Br)sc2C1 76499714 CIBOTBULJGEUMO-YFKPBYRVSA-N 232.146 3.030 0 30 BGAC CCOC(OCC)n1ccc2cc(OC)ccc21 218225236 GDJBQTBJMJKFPR-UHFFFAOYSA-N 249.310 3.179 0 30 BGAC CCC[C@@H](C)COC(=O)[C@H](C)CCC 5837921 UMFWRNLJDQMTFR-GHMZBOCLSA-N 200.322 3.402 0 30 BGAC CC[C@H](C)C(=O)OCc1ccc(C)cc1 33637506 OUFFFGFYTMZJHK-NSHDSACASA-N 206.285 3.084 0 30 BGAC CC1CCC(Oc2cc(Cl)ncn2)CC1 48630956 NKSRKYVKENCWSJ-UHFFFAOYSA-N 226.707 3.088 0 30 BGAC CCCC(=O)OC[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 256306323 LFVHSFZDXRXNDS-HTVCTNPSSA-N 236.355 3.402 0 30 BGAC C[C@H]1C[C@@H](C)CN(c2cnc3ccccc3n2)C1 13467721 MULOMKRPUBEFNZ-TXEJJXNPSA-N 241.338 3.112 0 30 BGAC Clc1nc2c(Br)cccc2o1 307274202 YMMGJUISPZSGBK-UHFFFAOYSA-N 232.464 3.244 0 30 BGAC CCCCCC[C@H]1C[C@](C)(Cl)C(=O)O1 33606657 DEEWWKCLWPGBBC-ONGXEEELSA-N 218.724 3.270 0 30 BGAC CCOC(=O)NCc1c(Cl)cccc1Cl 139838 LOZDEQLQCUWMAK-UHFFFAOYSA-N 248.109 3.240 0 30 BGAC CCOP(=O)(OCC)C(SC)SC 2572415 XIHIQISQQOJRNX-UHFFFAOYSA-N 244.318 3.262 0 30 BGAC CC(=O)Nc1cccc2c3c([nH]c12)CCCC3 33649768 IXJJJWNBDDIUGM-UHFFFAOYSA-N 228.295 3.005 0 30 BGAC Cc1c(Cl)cncc1NC(=O)OC(C)(C)C 606289411 MATYOQNFOGEJQP-UHFFFAOYSA-N 242.706 3.390 0 30 BGAC CCCCCCOC(=O)C(Cl)(Cl)Cl 1694848 UJGLOWVVUOBEJU-UHFFFAOYSA-N 247.549 3.480 0 30 BGAC CC[C@H]1CCCCN1C(=O)Cc1ccc(C)cc1 6397230 MJFFKCAKGJBXEG-HNNXBMFYSA-N 245.366 3.329 0 30 BGAC CC(C)c1nc(Cl)c2ccccc2n1 64034203 NSKTYOPSVDYTOU-UHFFFAOYSA-N 206.676 3.407 0 30 BGAC CC(=S)N1c2ccccc2CC[C@@H]1C 39124878 XVUPAUCDTQFRLB-VIFPVBQESA-N 205.326 3.175 0 30 BGAC CC(C)OC(=S)Nc1cccc(Cl)c1 1043251 XWJMDNULPYVWGV-UHFFFAOYSA-N 229.732 3.462 0 30 BGAC C1=NC[C@@H]2c3ccccc3CCc3cccc1c32 3636258 DRBGWXWNTQCBGB-MRXNPFEDSA-N 233.314 3.350 0 30 BGAC COc1ccc2cc(C[C@@H](C)C(=O)O)ccc2c1 94064819 IEXRXFDCDLEDGZ-SNVBAGLBSA-N 244.290 3.112 0 30 BGAC OCC1([C@@H]2CCCc3ccccc32)CCC1 1535869534 VQJAQFGFNOFTHJ-CQSZACIVSA-N 216.324 3.269 0 30 BGAC COCCCNc1nc(-c2ccccc2)cs1 2151942 OHZROHPFDHYVAC-UHFFFAOYSA-N 248.351 3.259 0 30 BGAC CCOC(=O)C[C@H]1C[C@H](C)CC(C)(C)C1 5855926 IETOGGAMSCXJPG-WDEREUQCSA-N 212.333 3.402 0 30 BGAC N=C(N)c1ccc(SCc2ccccc2)cc1 19866403 VMJWSMMGIUIMDS-UHFFFAOYSA-N 242.347 3.263 0 30 BGAC CC(C)(C)C(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1C=CC[C@@H]12 223605044 SARNDXMIYRKJOG-SYLRKERUSA-N 234.339 3.176 0 30 BGAC Fc1ncc(C2CC2)cc1C(F)(F)F 584880785 IOORVEHTFPJTFC-UHFFFAOYSA-N 205.154 3.117 0 30 BGAC CC(=O)/C(C)=C/C[C@@H](C)CCCC(C)(C)O 6020526 ZYZZYMDGACMDKZ-UTEVDWOZSA-N 226.360 3.489 0 30 BGAC CC(C)c1ccccc1NC(=S)N(C)C 13659083 FODHOLNRRSLKLW-UHFFFAOYSA-N 222.357 3.068 0 30 BGAC FC(F)(F)c1cnc2c(Cl)ccnc2c1 196191401 LLDGSGWJLWSYFC-UHFFFAOYSA-N 232.592 3.302 0 30 BGAC Cc1cccc(C)c1N=c1scc(C)n1C 334157465 UCTMPRAPYAXHQO-UHFFFAOYSA-N 232.352 3.244 0 30 BGAC Cc1c(O)cc(Cl)cc1Br 43220636 SZTOIROWIFCPRY-UHFFFAOYSA-N 221.481 3.117 0 30 BGAC in-vitro Fc1cccc(-n2nccc2-c2ccncc2)c1 72190549 XNNGYSLXWNXOTQ-UHFFFAOYSA-N 239.253 3.073 0 30 BGAC NC[C@H](c1ccc(F)cc1Cl)C(F)(F)F 86501855 NRRKJPYBKROHRC-SSDOTTSWSA-N 241.615 3.084 0 30 BGAC COc1ccc2c(c1)C[C@H](Cc1ccncc1)C2 13736316 OTULJXWJFSDNIU-CYBMUJFWSA-N 239.318 3.048 0 30 BGAC FC(F)(F)c1ccccc1CNCC1CC1 19884613 DAOFJNPDYFYOHF-UHFFFAOYSA-N 229.245 3.205 0 30 BGAC in-vitro C[C@@]1(O)c2ccccc2CC[C@H]1c1cccnc1 21994613 CKGNGPQHAZSLBX-JKSUJKDBSA-N 239.318 3.019 0 30 BGAC CC(C)(C)[C@@H]1CC[C@H]2OC(=O)CC[C@H]2C1 255979283 IPKVISRDFCIXEA-HBNTYKKESA-N 210.317 3.154 0 30 BGAC CC(C)[C@@H]1OC(C)(C)N=C1c1ccccc1 143317801 JNGCJDBJSHESFK-ZDUSSCGKSA-N 217.312 3.267 0 30 BGAC CCCC[C@H]1C[C@H](CCCC)OCO1 32184318 UCPAZYFDPOUDHP-RYUDHWBXSA-N 200.322 3.498 0 30 BGAC COC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1 58823759 YELCQQQKEWUTQL-UHFFFAOYSA-N 244.077 3.261 0 30 BGAC C=CC(=O)NCCCCCCCC(C)C 98089908 DOOHFXPLIIRPLB-UHFFFAOYSA-N 211.349 3.285 0 30 BGAC COC(=O)c1cc(Cl)cc2ccccc12 200697136 TUNDKHCVSKYWJN-UHFFFAOYSA-N 220.655 3.280 0 30 BGAC Cc1coc(=O)n1-c1ccc(Cl)cc1Cl 78520 JQRWLMSMORXZOH-UHFFFAOYSA-N 244.077 3.046 0 30 BGAC CC(C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C 6031089 MTOKWHLXXJOHAZ-FRRDWIJNSA-N 225.376 3.219 0 30 BGAC Cc1cc(C)c(Nc2ncccc2N)c(C)c1 20317531 JPUBFIZUCRYZFH-UHFFFAOYSA-N 227.311 3.333 0 30 BGAC in-vitro Cc1ccc(Oc2cc(Cl)ncn2)cc1 34283229 HUVLEYFLZWYONG-UHFFFAOYSA-N 220.659 3.231 0 30 BGAC Cc1cc(-c2cnco2)sc1Br 40435071 OYAWAFBFBHVJFL-UHFFFAOYSA-N 244.113 3.474 0 30 BGAC CCOc1cccc(-c2ccc(N)c(F)c2)c1 94933487 ULFLHZVDFOHESL-UHFFFAOYSA-N 231.270 3.474 0 30 BGAC N[C@H]1CCc2c1ccc(Cl)c2Br 238613643 JLRTYJSCAWHGBW-QMMMGPOBSA-N 246.535 3.049 0 30 BGAC CC(=O)Nc1ccc(-c2ccc(NO)cc2)cc1 1841952 MZCOYFQGPZRXCS-UHFFFAOYSA-N 242.278 3.113 0 30 BGAC C[C@@H](Sc1ccc2c(c1)CCCC2)C(=O)O 19687186 QWHDPLARUYENQT-SECBINFHSA-N 236.336 3.131 0 30 BGAC CC[C@@](C)(N)Cc1cccc(C(F)(F)F)c1 33868250 CRAOLAMDWMFNOZ-LLVKDONJSA-N 231.261 3.375 0 30 BGAC CC(C)(C)[C@H](O)c1cc(F)ccc1F 39115524 XSVSDBCQMIHMKP-SNVBAGLBSA-N 200.228 3.044 0 30 BGAC Cc1ccccc1C(=O)C[C@H]1CCC[C@@H]1C(=O)O 83295973 YULBUSBANSAEBU-YPMHNXCESA-N 246.306 3.069 0 30 BGAC CCCCCC[C@@H](C[C@@H](OC)OCC)OC 1633947 JBLJTYZSYJSTNX-STQMWFEESA-N 232.364 3.371 0 30 BGAC CCC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 8580376 PELLUIPPBKHUAB-SDDRHHMPSA-N 212.333 3.400 0 30 BGAC biogenic c1ccc2c(c1)CC[C@H](N1CCCCCC1)C2 13898786 NGYPTABXXSQOAZ-INIZCTEOSA-N 229.367 3.420 0 30 BGAC CC(C)(C)c1ccc(-c2ocnc2C(=O)O)cc1 21986700 VBLAQWXWUARXGP-UHFFFAOYSA-N 245.278 3.337 0 30 BGAC C[C@@]1(c2ccccc2)CC(Cl)(Cl)C(=O)O1 33610138 XKQSNNZQYQBCBF-JTQLQIEISA-N 245.105 3.023 0 30 BGAC CCCCc1ccc(C[C@H](N)CC)cc1 44400051 CMSLXOUMTQBDFA-CQSZACIVSA-N 205.345 3.309 0 30 BGAC FC(F)(F)c1ccc(Br)o1 72188022 PQCVXSNGRILFNN-UHFFFAOYSA-N 214.968 3.061 0 30 BGAC CCCC(=O)OC[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 256333528 XTDIPJOCJZHMMU-BAYHKCFCSA-N 236.355 3.402 0 30 BGAC CCCCCC[C@@H](C[C@H](OC)OCC)OC 1633949 JBLJTYZSYJSTNX-QWHCGFSZSA-N 232.364 3.371 0 30 BGAC CCOC(=O)C(C)(C)c1cc2ccccc2[nH]1 96327991 RLZKIOZEXCKNCF-UHFFFAOYSA-N 231.295 3.009 0 30 BGAC O=C(O)c1cc2cc(C3CC3)ccc2s1 382773463 VCUNRMOOEXEPMD-UHFFFAOYSA-N 218.277 3.477 0 30 BGAC CC(=O)Nc1ccc2c(c1)CCc1ccccc1-2 133443 OQLAAWHUAYKEBO-UHFFFAOYSA-N 237.302 3.411 0 30 BGAC O=C(O)c1cncc(C#CCC2CCCCC2)c1 170692 OIXZVVLCCMRMDO-UHFFFAOYSA-N 243.306 3.102 0 30 BGAC CCCCCCOC(=O)c1ccc(N(C)C)cc1 33608040 VUCSJYLUTKBDEM-UHFFFAOYSA-N 249.354 3.490 0 30 BGAC CC(=Cc1ccccc1C(F)(F)F)[N+](=O)[O-] 2244039 ZGTFTHNTJHWLGZ-UHFFFAOYSA-N 231.173 3.343 0 30 BGAC CN[C@H]1CCCc2ccc(Br)cc21 36427542 NIJJBISNXZZKOQ-NSHDSACASA-N 240.144 3.046 0 30 BGAC C[C@H]1CC[C@H](c2nc(CC(=O)O)cs2)CC1 616582360 OGOWPGWPMTXOEG-KYZUINATSA-N 239.340 3.064 0 30 BGAC N[C@H](c1cc(Cl)ccc1Cl)C1CC1 3739235 VRSRQMBHNJEIJF-JTQLQIEISA-N 216.111 3.403 0 30 BGAC COc1cccc2c(Br)nccc12 82766526 KTDDVMYKNBURHW-UHFFFAOYSA-N 238.084 3.006 0 30 BGAC CC1(C)CNc2cccc(Br)c2O1 84789048 LQSGLQSQTGNHEM-UHFFFAOYSA-N 242.116 3.032 0 30 BGAC COc1ccnc2c(Br)cccc12 95933204 YICLLHIWVPSKNL-UHFFFAOYSA-N 238.084 3.006 0 30 BGAC C[C@H](N)c1ccc(Cl)cc1Br 84530275 VSMZRZUTLAHOGD-YFKPBYRVSA-N 234.524 3.122 0 30 BGAC c1ccc(CN2CCC(c3cccs3)=N2)cc1 172666 QPFGDKBRFDTDQD-UHFFFAOYSA-N 242.347 3.358 0 30 BGAC Oc1ccccc1-c1nc2cc(F)ccc2[nH]1 37439996 LJYGBDFLJBIMGO-UHFFFAOYSA-N 228.226 3.075 0 30 BGAC O=C(Cc1cccc(F)c1F)c1ccccc1 53765109 XDFZOLUCMKQYOL-UHFFFAOYSA-N 232.229 3.390 0 30 BGAC COc1cc(C)c2c(Cl)c(OC)ccc2n1 90516625 JDXORUMZWYWTTK-UHFFFAOYSA-N 237.686 3.214 0 30 BGAC CCOC(=O)c1cc2cc(C)c(Cl)cc2[nH]1 141088014 AZCVVCNSVHLVQA-UHFFFAOYSA-N 237.686 3.306 0 30 BGAC Clc1ccc(Cl)c(-c2cnc[nH]2)c1 198691383 LCLUSPLHOKXHGN-UHFFFAOYSA-N 213.067 3.384 0 30 BGAC O=C1Nc2ccccc2/C1=C\c1cccs1 4693320 QMTIIBUDOBNABZ-DHZHZOJOSA-N 227.288 3.241 0 30 BGAC COc1cccc(NC(=O)C(C)(C)C)c1Cl 40435318 YOXLYTMJZXZIFY-UHFFFAOYSA-N 241.718 3.333 0 30 BGAC FC(F)(F)c1cnc2c(Cl)nccc2c1 95774298 MEKGDCVFAXLYJE-UHFFFAOYSA-N 232.592 3.302 0 30 BGAC CC(F)(F)c1cnc(Br)s1 216524089 SGSVMOPXMYHONB-UHFFFAOYSA-N 228.061 3.017 0 30 BGAC OC[C@@H](Cc1ccccc1)c1ccccc1 3122024 IITXBLBBWAPMPY-OAHLLOKOSA-N 212.292 3.005 0 30 BGAC C[C@@H](NC[Si](C)(C)C)c1ccccc1 196956150 ZNLUTOAUUHFXKI-LLVKDONJSA-N 207.393 3.215 0 30 BGAC CC(C)=CCc1ccc([C@@H](C)C(=O)O)cc1 6037103 YZPIMMMQMYKRAK-LLVKDONJSA-N 218.296 3.383 0 30 BGAC Cc1ccc2cc(/C=C/[N+](=O)[O-])c(Cl)nc2c1 32099801 XJCZEPHWMDKULX-SNAWJCMRSA-N 248.669 3.444 0 30 BGAC c1ccc(-c2nncc3ccccc23)cc1 32236505 KHIILJVSYUGMSE-UHFFFAOYSA-N 206.248 3.297 0 30 BGAC CCC[C@@H](C)c1cc(C)c(N)c(C)c1N 33607806 HPRFHIODVYDJFL-MRVPVSSYSA-N 206.333 3.371 0 30 BGAC CC(C)(C)C1CCC(c2cc(N)[nH]n2)CC1 54668058 LLDFHERTBMQOLJ-UHFFFAOYSA-N 221.348 3.312 0 30 BGAC in-vitro CC(C)(C)[C@H](N)CCc1ccccc1F 36683929 XCIMZSRQJHVJQJ-GFCCVEGCSA-N 209.308 3.132 0 30 BGAC O=C1CC(c2ccccc2)(c2ccccc2)C1 143549989 GUAXWQNIMQCVIV-UHFFFAOYSA-N 222.287 3.336 0 30 BGAC Sc1c(Br)ccc2cccnc12 5421139 ZIPUIRKPZYIHLV-UHFFFAOYSA-N 240.125 3.286 0 30 BGAC O=[N+]([O-])/C=C/c1cc2ccccc2nc1Cl 32099799 MLZAIHJRGPFUSG-AATRIKPKSA-N 234.642 3.136 0 30 BGAC C/S(=N/C(=O)OC(C)(C)C)C(C)(C)C 39076090 XLICXSYUVRENLQ-UHFFFAOYSA-N 219.350 3.152 0 30 BGAC C[C@@H](N)c1ccc(SC(F)F)cc1 68576935 WXWQNZDMLQXMKZ-ZCFIWIBFSA-N 203.257 3.021 0 30 BGAC in-vitro CC(=O)Nc1cccc(NCc2ccccc2)c1 5138025 ZTGDAOSRFXNWKJ-UHFFFAOYSA-N 240.306 3.257 0 30 BGAC CCN1CC[C@@](C)(c2ccccc2)[C@@H](C)C1 39101950 CYPZMPNGPYIQRA-DZGCQCFKSA-N 217.356 3.306 0 30 BGAC FC(F)(F)[C@@H]1C[C@@H](C2CCCCC2)CN1 379800036 NIVSKRVYALPDTK-ZJUUUORDSA-N 221.266 3.107 0 30 BGAC c1ccc(-c2csc(-c3ccno3)n2)cc1 123685 JMFKJPNVXGXDHI-UHFFFAOYSA-N 228.276 3.465 0 30 BGAC CCc1ccc([C@H]2NCC[C@@H]2CC)cc1 3733439 ZBWLAIZYRGDTKF-JSGCOSHPSA-N 203.329 3.310 0 30 BGAC CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NC(=O)c1ccco1 4343328 ZYCVQMOBEKXSPE-VZJVUDMVSA-N 247.338 3.224 0 30 BGAC CSC(=N)Nc1cc(C)c(C)cc1C 4347973 FDYGEBPUZCBIRQ-UHFFFAOYSA-N 208.330 3.322 0 30 BGAC CO[C@@H](C)c1ccccc1Br 34116735 ARONTLUOKIMGCG-ZETCQYMHSA-N 215.090 3.157 0 30 BGAC COC(COCC[C@H](C)CCC=C(C)C)OC 6036267 NVDQZWFNNNAZNK-CYBMUJFWSA-N 244.375 3.395 0 30 BGAC COC1(c2cccc(Br)c2)CCC1 258445816 HOJVUOBYINTZGI-UHFFFAOYSA-N 241.128 3.475 0 30 BGAC CNCc1cc(Cl)ccc1C(F)(F)F 2265385767 QQOLTMPIXCMVSM-UHFFFAOYSA-N 223.625 3.078 0 30 BGAC Clc1cccc2c1OCCC[C@@H]2NC1CC1 35652808 BYOMVGHSUZTXDM-LBPRGKRZSA-N 237.730 3.306 0 30 BGAC Cc1cccc(C(=O)C[C@H]2CCC[C@@H]2C(=O)O)c1 83327432 NPMUCUJKBYLKQK-YPMHNXCESA-N 246.306 3.069 0 30 BGAC CC(=O)NCCc1ccc(-c2ccccc2)cc1 75001280 LPPLGDJNRBKKEI-UHFFFAOYSA-N 239.318 3.032 0 30 BGAC CCOC(=O)CCc1ccc(C(C)(C)C)cc1 34416898 FIVJKWSXOPITKW-UHFFFAOYSA-N 234.339 3.480 0 30 BGAC Cc1c(CN)sc2ccc(Cl)cc12 87969029 DINIHPVXSYVZQU-UHFFFAOYSA-N 211.717 3.322 0 30 BGAC in-vitro COc1ccccc1[C@H](N)c1ccc(Cl)cc1 19414284 RSMQTZSHUGQIDP-CQSZACIVSA-N 247.725 3.397 0 30 BGAC Clc1ccc(CC[C@@H]2CCCN2)cc1 41219179 LFIGJTJVGOWSDV-LBPRGKRZSA-N 209.720 3.025 0 30 BGAC Clc1nccc2nc(-c3ccccc3)[nH]c12 95935582 AJWHMSVVFSBWIA-UHFFFAOYSA-N 229.670 3.278 0 30 BGAC CCCCC(=O)N(C)C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C 256766073 OBNUNRDHJJUGLP-XUXIUFHCSA-N 237.387 3.317 0 30 BGAC FC(F)Cc1cccc(Br)c1 215840268 RTJPWXXEWAFBSU-UHFFFAOYSA-N 221.044 3.257 0 30 BGAC O=S(c1ccc(F)cc1)c1ccc(F)cc1 39350399 GVYKABJIEOOUOX-UHFFFAOYSA-N 238.258 3.132 0 30 BGAC CCCNC(=O)[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 33606344 VHLYQNIIJBSJPU-YNEHKIRRSA-N 225.376 3.221 0 30 BGAC CCOCC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 255955175 DXGZIMYAPNIRHS-RWMBFGLXSA-N 242.359 3.027 0 30 BGAC CCOC(=O)/C=C1/CCC[C@@H](C(F)(F)F)C1 757122996 QCLPSYIKABJKPE-UFGYOYAJSA-N 236.233 3.228 0 30 BGAC C/C(=C\c1ccc(Br)s1)[N+](=O)[O-] 4709216 UHUDRXOZKDYQCP-SNAWJCMRSA-N 248.101 3.148 0 30 BGAC CCOc1nc2c(C)cc(OC)cc2s1 45237221 IHBITPPNLCMPBK-UHFFFAOYSA-N 223.297 3.012 0 30 BGAC FC(F)(F)Oc1cccc2cccnc12 95929974 PGNPNPJDOVWGSX-UHFFFAOYSA-N 213.158 3.133 0 30 BGAC CC(C)(C)[C@@H]1CC[C@@H]2OC(=O)CC[C@H]2C1 255979282 IPKVISRDFCIXEA-AXFHLTTASA-N 210.317 3.154 0 30 BGAC Nc1ccc(Cl)c(SCC2CC2)c1 85929012 VJYPOUGLYALDMI-UHFFFAOYSA-N 213.733 3.424 0 30 BGAC CC(=O)c1ccccc1N=C[C@H]1CCCCC1=O 257354601 YSVNHQKRTQOLCP-GFCCVEGCSA-N 243.306 3.351 0 30 BGAC COc1cc(OC(C)C)ccc1Br 39077379 YERKTUFRISJBOQ-UHFFFAOYSA-N 245.116 3.245 0 30 BGAC CCCCCC[C@@]1(C)N([O])C(C)(C)C(C)=[N+]1C 100074196 FFZLDZFUARTODH-CQSZACIVSA-N 240.391 3.216 0 30 BGAC O[C@@H]1CCCCc2cc(Br)ccc21 238718364 OHLSXBSZCLTSGQ-LLVKDONJSA-N 241.128 3.209 0 30 BGAC CC(=O)Nc1cc(Cl)sc1Cl 5160595 NUJDRHKCNHWCGX-UHFFFAOYSA-N 210.085 3.013 0 30 BGAC NC(=O)c1ccc(-c2ccc(Cl)cc2)s1 106876 JXYHJZWEDUROGS-UHFFFAOYSA-N 237.711 3.167 0 30 BGAC Cc1n[nH]c(=S)n1[C@@H]1CCC[C@H](C)C1 37256420 JVCUKOSWNXMSJY-IONNQARKSA-N 211.334 3.000 0 30 BGAC in-vitro CCCC(=O)O[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 256081342 KYZBDSLEMDHLBR-FIQHERPVSA-N 210.317 3.154 0 30 BGAC C[C@H](C(=O)O)c1ccc(Oc2nccs2)cc1 851 RXZTWBVFHQLTBU-QMMMGPOBSA-N 249.291 3.124 0 30 BGAC in-man C/C=C/CC[C@](C)(OC)C(=O)Oc1ccccc1 223667118 COQLOBBIVQAISB-RGDDUWESSA-N 248.322 3.353 0 30 BGAC O=Cc1ccc(OC2CCCCC2)cc1 20079291 DTVIRRALOYOZDS-UHFFFAOYSA-N 204.269 3.211 0 30 BGAC CC(C)Oc1cc(C(=O)O)cc(C(F)(F)F)c1 725432046 VMTKWGNIIUGRPN-UHFFFAOYSA-N 248.200 3.191 0 30 BGAC CC(=O)SCc1cnc2ccccc2c1 38363867 PXNHGFXOYAWKJM-UHFFFAOYSA-N 217.293 3.015 0 30 BGAC O=C(c1ccccc1)c1cccc2[nH]ccc12 59079872 UHUZJORSZJFKEL-UHFFFAOYSA-N 221.259 3.399 0 30 BGAC in-vitro CC1=C(C)[C@]2(F)C(F)(F)C(F)(F)[C@@]12F 137234934 ZZIIKPOSXGWMMR-PHDIDXHHSA-N 216.124 3.037 0 30 BGAC Cc1cc([C@H](C)N)cc(C(F)(F)F)c1 202636785 VCGPMGXSGWUAEF-ZETCQYMHSA-N 203.207 3.034 0 30 BGAC c1ccc2c(c1)Oc1cccnc1S2 13606114 RCNJANXZETXNAA-UHFFFAOYSA-N 201.250 3.339 0 30 BGAC Nc1ccc(N2CCCCCCC2)c(F)c1 26514869 QKAITWXBEFKRHC-UHFFFAOYSA-N 222.307 3.178 0 30 BGAC in-vitro CC(C)CNC(=O)[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 38633803 ITJYYFZIWYPAGQ-MELADBBJSA-N 239.403 3.467 0 30 BGAC CC/C(C=O)=C(/Cl)c1ccc(F)cc1 38635575 ZGIFYCALAOVWQJ-FLIBITNWSA-N 212.651 3.385 0 30 BGAC Cc1ccc(-n2nc(C)cc2Cl)cc1 85018770 ZRGQBIQPLBQTJF-UHFFFAOYSA-N 206.676 3.143 0 30 BGAC CC[C@@H]1CCN[C@H]1c1cc(C)cc(C)c1 3733253 LPYYSLCBWFJMBV-TZMCWYRMSA-N 203.329 3.364 0 30 BGAC CC[C@@H](C)C(=O)O[C@@H](C)c1ccccc1 33609583 KOQHMJIFZXCPNR-MNOVXSKESA-N 206.285 3.337 0 30 BGAC Cc1cc(C)n(-c2ccc(-n3cccc3)cc2)n1 109967 JESGXNHYIMULQV-UHFFFAOYSA-N 237.306 3.280 0 30 BGAC CC1(C)CC(=O)C=C(c2ccc(N)cc2)C1 5138486 KMDFZRUKDNJUKH-UHFFFAOYSA-N 215.296 3.041 0 30 BGAC CCC[C@H](C)COC(=O)[C@H](C)CCC 5841288 UMFWRNLJDQMTFR-WDEREUQCSA-N 200.322 3.402 0 30 BGAC CCNC(=O)[C@@]1(C(C)C)CCCCC[C@H]1C 5852813 UVRKUXJUOHSYTP-TZMCWYRMSA-N 225.376 3.365 0 30 BGAC CCc1cc(Br)cc2c1NCCC2 88125487 YAXQGNHWYRLMFK-UHFFFAOYSA-N 240.144 3.370 0 30 BGAC CC(C)Cc1ccc(CC(=O)O)cc1Cl 2032876 BEDNWFVESJXIEG-UHFFFAOYSA-N 226.703 3.166 0 30 BGAC CC1(C)[C@H](C[C@H]2C[C@]2(C)CO)C[C@H]2C[C@@]21C 203912329 OAKFACUIGQLOCA-NUNXZZDCSA-N 222.372 3.467 0 30 BGAC CCOC(=O)[C@H]1C(C)(C)[C@]12C=Cc1ccccc12 34065052 ILSQQIOQNIKPAG-BBRMVZONSA-N 242.318 3.170 0 30 BGAC CC1(C)O[C@@H](OCc2ccccc2)C(C)(C)O1 96346992 MKFHISMFOBYVTP-GFCCVEGCSA-N 236.311 3.091 0 30 BGAC O=C1CC[C@H]1c1ccc(Cl)c(Cl)c1 1542988925 KVCDZSSDQYTFEI-ZETCQYMHSA-N 215.079 3.440 0 30 BGAC Cc1ccc2nc(Cl)c(/C=C/[N+](=O)[O-])cc2c1 32099800 CVJQXKBBDRGVPM-SNAWJCMRSA-N 248.669 3.444 0 30 BGAC N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F 55234162 MTTDMGKJIKPRFW-GXSJLCMTSA-N 229.245 3.300 0 30 BGAC in-vitro CC(C)CC(=O)[C@H]1CCOC2(CCCC2)C1 86908931 RBCFQEOTCGWISN-LBPRGKRZSA-N 224.344 3.341 0 30 BGAC CC(C)c1ccc(C=Cc2ccc(O)nn2)cc1 2265276345 YFQXWHIKCKUEJN-UHFFFAOYSA-N 240.306 3.476 0 30 BGAC Cc1cccc(O)c1NC(=O)OC(C)(C)C 95642506 KMCZDRVWSNSEOK-UHFFFAOYSA-N 223.272 3.048 0 30 BGAC in-vitro Cc1c(Br)ccc2c1CCCC2=O 238504454 XTKLZFGAIYYNIK-UHFFFAOYSA-N 239.112 3.277 0 30 BGAC C[C@H](Br)c1ccc(Cl)nc1 148273963 LRUAICUSKXAQPP-YFKPBYRVSA-N 220.497 3.191 0 30 BGAC CC(=O)O[C@@H](C)C(C)(C)Cc1ccccc1 6020280 QLKMBJWEWZIWQJ-NSHDSACASA-N 220.312 3.207 0 30 BGAC CCc1c(-c2ccccc2)coc1C(=O)OC 39102969 KBGKNKGOQRBHOI-UHFFFAOYSA-N 230.263 3.296 0 30 BGAC CC(C)(C)[C@@H](O)c1cc(F)ccc1F 39115525 XSVSDBCQMIHMKP-JTQLQIEISA-N 200.228 3.044 0 30 BGAC Cc1ccc(Sc2ccc3cnnn3c2)cc1 44138832 WKIMEGPGUPREIM-UHFFFAOYSA-N 241.319 3.189 0 30 BGAC Cc1nc2cccc(Br)c2cc1O 220380619 ZXYLNJMLSHBKOY-UHFFFAOYSA-N 238.084 3.011 0 30 BGAC FC(F)(F)C1(c2ccncc2)CCC1 2265385147 HOOKSODBOIWYAS-UHFFFAOYSA-N 201.191 3.066 0 30 BGAC CC12CC3(C)CC(C)(C1)CC(CO)(C2)C3 4321856 NPNVLTCNVYCHJE-UHFFFAOYSA-N 208.345 3.365 0 30 BGAC CCCCCC[C@H]1C[C@@](C)(Cl)C(=O)O1 33606653 DEEWWKCLWPGBBC-GXSJLCMTSA-N 218.724 3.270 0 30 BGAC CCCC1(c2ccccc2)CCNCC1 33607266 XJHVGQIPMUJULI-UHFFFAOYSA-N 203.329 3.108 0 30 BGAC C[C@H]1CCCCN1c1ccc2c(c1)CCCN2 84896014 YNIWAAMOJYLGPB-LBPRGKRZSA-N 230.355 3.424 0 30 BGAC C[C@@H]1CC[C@]2(O)[C@H](C)CC[C@@H]3[C@@H]([C@@H]12)C3(C)C 242648399 QWRTXOOFEHOROQ-BQVODAHPSA-N 222.372 3.466 0 30 BGAC biogenic CC(C)(C)c1cn2nc(C(C)(C)C)sc2n1 91919 MAZYMGYUHZQRRY-UHFFFAOYSA-N 237.372 3.386 0 30 BGAC Cc1cc([C@H]2CN(C(C)(C)C)CO2)cc(C)c1N 26891718 FJMSXUDQWAEDET-CYBMUJFWSA-N 248.370 3.015 0 30 BGAC CCCCn1nc(-c2ccccc2)cc1O 101707180 PTWLMDUNYRBHTM-UHFFFAOYSA-N 216.284 3.056 0 30 BGAC O=C(C=Cc1ccco1)Nc1ccc(F)c(F)c1 2265239496 CAOLIBGERUDYLC-UHFFFAOYSA-N 249.216 3.210 0 30 BGAC FC(F)(F)c1cnc(S)c(C(F)(F)F)c1 4365482 LDSAPCNCJDEHAP-UHFFFAOYSA-N 247.163 3.408 0 30 BGAC CCNC(=O)[C@]1(C(C)C)CCCCC[C@H]1C 5852723 UVRKUXJUOHSYTP-OCCSQVGLSA-N 225.376 3.365 0 30 BGAC O=C(O)c1cc2cc(Cl)c(Cl)cc2[nH]1 12506048 PITVZRMNFBGRFW-UHFFFAOYSA-N 230.050 3.173 0 30 BGAC in-vitro Cc1cc(O)c2c(C=O)c(O)cc(C(C)C)c2c1 14777145 RAHDJVQISCYINY-UHFFFAOYSA-N 244.290 3.495 0 30 BGAC biogenic N[C@H]1CCCc2c(Cl)ccc(Cl)c21 54742680 PCRJPMFIQCIZAC-VIFPVBQESA-N 216.111 3.330 0 30 BGAC Oc1ccc(/C=C/c2cccc(O)c2)cc1 13833126 UFGKEFGYNRJIGO-SNAWJCMRSA-N 212.248 3.268 0 30 BGAC in-vitro C[C@]12C[C@@H](c3ccccc3)CC(=O)CCC[C@@H]1O2 536553480 GBJHOVOCKMCSGU-BPUTZDHNSA-N 244.334 3.461 0 30 BGAC biogenic O=c1oc(-c2cccs2)nc2cccc(F)c12 166431 BXVLIGXKRSTHMJ-UHFFFAOYSA-N 247.250 3.056 0 30 BGAC COc1cc(-c2ccccc2)cc(Cl)n1 196165961 XMQDNQOPMWMTSY-UHFFFAOYSA-N 219.671 3.411 0 30 BGAC CCCC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 267330488 YMXRBJAUZVMBOC-NAWOPXAZSA-N 222.328 3.154 0 30 BGAC CCCCc1nc[nH]c1Cc1ccccc1 22000824 PPXHSCDLAZGQKX-UHFFFAOYSA-N 214.312 3.343 0 30 BGAC COC(=O)CSc1cc(C)c(Cl)cc1C 91113 MBKCDHGTEKPTAK-UHFFFAOYSA-N 244.743 3.222 0 30 BGAC Cc1ccc(C(=O)C[C@H]2CCC[C@@H]2C(=O)O)cc1 83317263 RSWKQPLRONUBRY-OLZOCXBDSA-N 246.306 3.069 0 30 BGAC CC(C)[C@]1(Cc2ccccc2)CCCN1 85702036 ZLAYJTUYJQNGBZ-CQSZACIVSA-N 203.329 3.007 0 30 BGAC Cc1cc([C@@H](C)N)cc(C(F)(F)F)c1 202636762 VCGPMGXSGWUAEF-SSDOTTSWSA-N 203.207 3.034 0 30 BGAC [N-]=[N+]=Nc1cccc2c(S(=O)(=O)O)cccc12 31517301 PIRBORZPOWYWQY-UHFFFAOYSA-N 249.251 3.028 0 30 BGAC OCCCCCCCCNCc1ccccc1 44069074 IBPIDYZSOUSSOS-UHFFFAOYSA-N 235.371 3.109 0 30 BGAC Nc1cc(Cl)ccc1C(=O)c1ccc(F)cc1 79870450 ODMBUEHQKWFMSS-UHFFFAOYSA-N 249.672 3.292 0 30 BGAC in-vitro C[C@H](C(=O)O)[C@H](C)c1ccc(Cl)cc1 87926229 KAVNSHUXJODQBB-YUMQZZPRSA-N 212.676 3.164 0 30 BGAC Cc1cc2cc3c(C)cc(=O)oc3cc2o1 6069632 GJYYXSDOKGEWNX-UHFFFAOYSA-N 214.220 3.156 0 30 BGAC CCN[C@H](C)C(=O)c1ccc2sccc2c1 707988078 OZTBWQYMGDZCTF-SECBINFHSA-N 233.336 3.082 0 30 BGAC O=C(O)c1cc2ccccc2cc1OC(F)F 19441012 GZOINMMLARRYIO-UHFFFAOYSA-N 238.189 3.139 0 30 BGAC CCc1ccc2n1ccc1ccc(CC)n12 38363778 AZLOKYSNZFBUSP-UHFFFAOYSA-N 212.296 3.317 0 30 BGAC C=CC(=O)OC1(CC)[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 2265340017 NLNVUFXLNHSIQH-VOIJVTEESA-N 234.339 3.321 0 30 BGAC CC(C)OC(=O)C[C@@H](C)CC(C)(C)C 5760756 DPRDCWLARMPWSR-SNVBAGLBSA-N 200.322 3.400 0 30 BGAC Cc1c(Cl)c(=O)[nH]c2c(Cl)cccc12 8637134 AKAUKXHUFDEWHO-UHFFFAOYSA-N 228.078 3.143 0 30 BGAC Nc1ccc(F)cc1OCC1CCCCC1 19805230 OFNOJXWJIPYBTK-UHFFFAOYSA-N 223.291 3.367 0 30 BGAC O=C(O)c1ccc([C@@H]2CC(F)(F)C2(F)F)cc1 584881489 SNZSWNRQWITRIV-QMMMGPOBSA-N 248.175 3.143 0 30 BGAC CCC[C@H](NC(C)C)C(=O)c1ccc(C)cc1 2265384851 ORANKUVKNRXMTQ-AWEZNQCLSA-N 233.355 3.344 0 30 BGAC CC(C)(C)c1cc(Br)cc(N)c1O 95883941 FWTKQUPMASQSCY-UHFFFAOYSA-N 244.132 3.034 0 30 BGAC in-vitro CN1C(=O)c2ccccc2Nc2ccccc21 2010730 NLKSFKLPWZLDGG-UHFFFAOYSA-N 224.263 3.020 0 30 BGAC CSC(C)(C)[C@H]1CC[C@H](C)CC1=O 14589086 HJFSNLWDUINFTB-IUCAKERBSA-N 200.347 3.133 0 30 BGAC biogenic CCSc1cccc(-c2ccccn2)n1 35654013 PYTAHXAHIXLUCM-UHFFFAOYSA-N 216.309 3.256 0 30 BGAC CCOC(=O)Cc1ccc(C(C)(C)C)s1 223761639 DFWACDPQWYEFPR-UHFFFAOYSA-N 226.341 3.151 0 30 BGAC CC(C)NC(=O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 6030977 MTOKWHLXXJOHAZ-JHJVBQTASA-N 225.376 3.219 0 30 BGAC c1ccc(C[C@H]2Cc3ccccc3N2)cc1 38417016 VVAJLLNURZDAGM-AWEZNQCLSA-N 209.292 3.266 0 30 BGAC in-vitro CCOC[C@@H](C)Nc1c(C)cccc1CC 39102266 TUCNMBBYXHWXJC-GFCCVEGCSA-N 221.344 3.394 0 30 BGAC CC[C@@H](C)COC(=O)/C=C/c1ccccc1 5922161 SEGJDCGIQJESDC-BZYZDCJZSA-N 218.296 3.289 0 30 BGAC c1ccc(N2CCNc3ccccc32)cc1 118652506 VGNRZXNRCPQLBD-UHFFFAOYSA-N 210.280 3.250 0 30 BGAC N[C@@H](CC(F)(F)F)c1ccc(Cl)cc1 19421847 CFWADCJNLVSUEU-QMMMGPOBSA-N 223.625 3.292 0 30 BGAC in-vitro N[C@@H](CCc1cccc(F)c1)c1ccccc1 37115694 OCLCNWDDPHWZSR-HNNXBMFYSA-N 229.298 3.458 0 30 BGAC N[C@@H](c1ccccc1)c1nc2ccccc2s1 55359189 LCUXOKKXLIBQKQ-ZDUSSCGKSA-N 240.331 3.344 0 30 BGAC Cc1ccc(-c2nc(=O)c3ccccc3o2)cc1 157648 IIGYEVFLZBMDAQ-UHFFFAOYSA-N 237.258 3.163 0 30 BGAC c1ccc(CN[C@H]2CCc3ccccc32)cc1 19899518 PCOXFQPFGPYUBK-INIZCTEOSA-N 223.319 3.464 0 30 BGAC CC(=O)C(=CN(C)C)Sc1ccc(C)cc1 123279 DSRNZLZIGPMMBK-UHFFFAOYSA-N 235.352 3.079 0 30 BGAC CC1[C@H](C)OC(Cc2ccccc2)O[C@H]1C 5767873 SZDSPAWGINTJBP-ATJQQHLPSA-N 220.312 3.015 0 30 BGAC CC(C)(C)c1ccc(-c2csc(NN)n2)cc1 19788154 QBOMUSYYDHRFQO-UHFFFAOYSA-N 247.367 3.393 0 30 BGAC CC(C)[C@H]1CCC[C@](N)(C(F)(F)F)CC1 83438327 WIXJMNQMCNQCRX-VHSXEESVSA-N 223.282 3.483 0 30 BGAC CCC(=O)Nc1nc(C)c(C(C)(C)C)s1 247176 JLWSDQZQKQVJOI-UHFFFAOYSA-N 226.345 3.098 0 30 BGAC Oc1ccccc1[C@H]1CCc2ccccc2O1 39120126 KROHAAWTBFRVMS-OAHLLOKOSA-N 226.275 3.459 0 30 BGAC FC(F)(F)[C@@H]1CCNc2ccccc21 82382315 RMSJJHZOMXZVMU-MRVPVSSYSA-N 201.191 3.148 0 30 BGAC in-vitro CCC(=O)c1cc(O)c2c(C)c(C)oc2c1O 2005946 RAPPODMWSJOVMS-UHFFFAOYSA-N 234.251 3.054 0 30 BGAC CC(=O)c1c(C)[nH]c(-c2ccccc2Cl)c1N 2013758 TXTMRLJHSIIYMB-UHFFFAOYSA-N 248.713 3.428 0 30 BGAC CCCCC12COC(c3ccccc3)(OC1)OC2 33865618 HKBXBUSPPGNWTA-UHFFFAOYSA-N 248.322 3.051 0 30 BGAC FC(F)c1ccnc(Cl)c1Br 238527316 HWADOXCXSXVDIG-UHFFFAOYSA-N 242.450 3.435 0 30 BGAC C[C@](N)(CCC(F)(F)F)c1ccccc1 328345816 NVSSMSNYNSRKFN-JTQLQIEISA-N 217.234 3.203 0 30 BGAC CCOCO[C@@H]1C[C@H](C)CC(C)(C)C1 39111274 UNLXQJFUEVOBIS-WDEREUQCSA-N 200.322 3.212 0 30 BGAC C[C@H](O)c1ccc(SC(F)(F)F)cc1 82677197 HSJRMALTSZKPOV-LURJTMIESA-N 222.231 3.352 0 30 BGAC in-vitro Cc1ccc([C@H]2NCCc3ccccc32)cc1 11597154 OMRKUZDQUXNJDA-MRXNPFEDSA-N 223.319 3.230 0 30 BGAC CC(C)COc1ccc(C[C@@H]2CCCCN2)cc1 32099148 NQWCJLHKCCWEEO-HNNXBMFYSA-N 247.382 3.406 0 30 BGAC CC(C)(C)c1ccc2sc(O)nc2c1 145620293 DOGQRSRBFNAWCD-UHFFFAOYSA-N 207.298 3.299 0 30 BGAC CC(C)C[C@H](C)C[C@H](C)COCCCN 5759960 PYGQSOZHWWYOSL-STQMWFEESA-N 215.381 3.060 0 30 BGAC Cc1ccc(C)n1[C@@H]1C=C[C@@](C(=O)O)(C(C)C)C1 72191351 YXAJQLUEPZZFJT-HIFRSBDPSA-N 247.338 3.333 0 30 BGAC CC(C)c1ccc(Br)cc1O 95710431 CYBXJXANDXGSDM-UHFFFAOYSA-N 215.090 3.278 0 30 BGAC C/C(=C\c1ccccc1)C(=O)N1CCC(C)CC1 6308960 NEDJKIYIOPJMPC-WYMLVPIESA-N 243.350 3.348 0 30 BGAC CCOC(=O)CCc1ccc(CC(C)C)cc1 39117776 HQCIUZLBNNCORC-UHFFFAOYSA-N 234.339 3.381 0 30 BGAC Cc1ccc(N2CC[C@@H](C)C2=O)cc1Cl 2035744 IDCUDPFNBCHCDL-SECBINFHSA-N 223.703 3.021 0 30 BGAC CC1(C)Cc2ccc(Br)cc2[C@H]1O 238245890 MUUQNZRBXJZFDO-SNVBAGLBSA-N 241.128 3.065 0 30 BGAC CC[C@H](C)C(=O)OC/C=C/c1ccccc1 5924489 OQFRRXKRZQFDEI-PMDBQALLSA-N 218.296 3.289 0 30 BGAC NC(=S)N(c1ccccc1)C1CCCCC1 39125097 BSFLLGAUWKIZOT-UHFFFAOYSA-N 234.368 3.069 0 30 BGAC Cc1ccncc1N[C@@H]1CCC[C@@H](C)C1 70957716 YJPLMAOASZOZSG-ZYHUDNBSSA-N 204.317 3.381 0 30 BGAC in-vitro CC(C)(C)c1cnc(Br)s1 95634909 MPYAUHBDNAUDNV-UHFFFAOYSA-N 220.135 3.203 0 30 BGAC CC(=O)Nc1cccc(Oc2cccc(O)c2)c1 40435091 DJEXVQMETIFKRU-UHFFFAOYSA-N 243.262 3.143 0 30 BGAC c1ccc(-c2csc([C@H]3CCCCN3)n2)nc1 53251592 YDUOLTIXGCXRIS-LLVKDONJSA-N 245.351 3.020 0 30 BGAC Clc1cc(OC2CCCCC2)ccn1 82605376 SBSLVJWNBABGPU-UHFFFAOYSA-N 211.692 3.447 0 30 BGAC CNCCC1c2ccccc2-c2ccccc21 1535834769 DAGFFENGDRSMIB-UHFFFAOYSA-N 223.319 3.408 0 30 BGAC CC(C)C(=O)OCC1=CC[C@H]2C[C@H]1C2(C)C 100126742 HPAQTXNDJUZELN-NWDGAFQWSA-N 222.328 3.178 0 30 BGAC ONc1ccc(Oc2ccccc2)cc1 6116058 PFRFIDRGSIUQLP-UHFFFAOYSA-N 201.225 3.280 0 30 BGAC CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1ccco1 13465768 LXYWFGIARBAFBQ-UPJWGTAASA-N 249.354 3.470 0 30 BGAC CC[C@@H]1O[C@H](c2ccccc2)CC(=O)[C@@H]1C 39102020 ZRYJDLYWAZYNEV-BPNCWPANSA-N 218.296 3.132 0 30 BGAC Brc1cc(C2CCC2)ccn1 44118932 JXHDGDJENXFWJV-UHFFFAOYSA-N 212.090 3.112 0 30 BGAC FC1(F)CCc2cc(Br)ccc21 63361106 WXLDNJUQEYUTPC-UHFFFAOYSA-N 233.055 3.487 0 30 BGAC C[C@H](N)c1ccc(SC(F)F)cc1 68576933 WXWQNZDMLQXMKZ-LURJTMIESA-N 203.257 3.021 0 30 BGAC in-vitro O=C(O)CCCn1ccc2cc(Cl)ccc21 75233879 JNVVALOVWUAIQU-UHFFFAOYSA-N 237.686 3.160 0 30 BGAC CC(C)COc1ccc([C@H]2C[C@H](C)CN2)cc1 3705138 PKDPZEJXGDPBMN-SWLSCSKDSA-N 233.355 3.392 0 30 BGAC O[C@@H]1C[C@@H](c2ccc(F)cc2)c2ccccc21 33609292 UGJGBFDLCVVAQK-LSDHHAIUSA-N 228.266 3.395 0 30 BGAC CC(C)CCc1cc2ccccc2oc1=O 98089818 MUTDFGUDDPWCGY-UHFFFAOYSA-N 216.280 3.382 0 30 BGAC C[C@H](N)c1ccc(Br)cc1Cl 84530257 HIVILXRPZVDOLD-YFKPBYRVSA-N 234.524 3.122 0 30 BGAC Nc1ccc(C(F)(F)C(F)(F)Cl)cc1 150257193 FKEAGADCMSGFME-UHFFFAOYSA-N 227.588 3.192 0 30 BGAC CCCCC(=O)C[C@H](Cc1ccccc1)N(C)C 32192554 UAEZYSWSWFBWSI-HNNXBMFYSA-N 247.382 3.309 0 30 BGAC Cc1nn(Cc2ccccc2)c2ccccc12 2579289 LZTZFGBSJUIHRJ-UHFFFAOYSA-N 222.291 3.393 0 30 BGAC C=Cc1nc2cc(Br)ccc2o1 113940285 SJFNTQSFNAYHDB-UHFFFAOYSA-N 224.057 3.233 0 30 BGAC O=C(Oc1cncc(Cl)c1)c1cccs1 92958 PAVJYVVZIJTAHT-UHFFFAOYSA-N 239.683 3.016 0 30 BGAC CC(C)(C)CCO[C@@H](C(=O)O)c1ccccc1 90347984 ILXDJVUNIOATOY-GFCCVEGCSA-N 236.311 3.265 0 30 BGAC FC(F)(F)c1ccccc1[C@H]1CCCNC1 35570781 GMBXLAPSTOMCJI-VIFPVBQESA-N 229.245 3.172 0 30 BGAC CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]([C@@H]31)[C@H]2CO 137223663 VZJHQHUOVIDRCF-PFFFPCNUSA-N 222.372 3.467 0 30 BGAC CCCc1cc(=O)c2c(C)ccc(C)c2[nH]1 32099920 LCWPYCQOFVCDPN-UHFFFAOYSA-N 215.296 3.097 0 30 BGAC CC(C)(C)OC(=O)Nc1cccc(S)c1 96331785 FKQZBRIRXCOQJC-UHFFFAOYSA-N 225.313 3.322 0 30 BGAC C[C@@]1(Cc2cc(Cl)cs2)CCCN1 134345539 CDWYHSPANTYBRQ-JTQLQIEISA-N 215.749 3.086 0 30 BGAC C/C=C/C(=O)O[C@H]1CCC[C@@H]1C1CCCC1 5132763 IBCFURUUOKXNFW-PROVMUHDSA-N 222.328 3.465 0 30 BGAC CC(=O)OC[C@H]1C[C@H](C(C)C)CC=C1C 5767282 UJOATSGMIACOJR-CHWSQXEVSA-N 210.317 3.178 0 30 BGAC Cc1cccc(C(=O)C(F)(F)C(F)F)c1 39054620 IPBSJMCIQBJIMF-UHFFFAOYSA-N 220.165 3.078 0 30 BGAC Cc1cc(=O)c2c(ccc3ccccc32)o1 32237974 SABIKCKVFBNFFB-UHFFFAOYSA-N 210.232 3.255 0 30 BGAC C/C=C(\C)CCOC(=O)Cc1ccccc1 44709899 ZSWBBBXEPCSQNE-KGVSQERTSA-N 218.296 3.129 0 30 BGAC Cc1noc2nc(Cl)cc(C(F)(F)F)c12 75895862 TVOUJMTXQBSXQE-UHFFFAOYSA-N 236.580 3.203 0 30 BGAC CSC[C@H](N)c1ccc(C(F)(F)F)cc1 55229640 MVRBFXYRJBBGAB-VIFPVBQESA-N 235.274 3.068 0 30 BGAC Cc1csc(Oc2ccc(N)cc2Cl)n1 36984731 DGFMKQCJSMVJGT-UHFFFAOYSA-N 240.715 3.479 0 30 BGAC in-vitro CCC[C@@H](CCc1ccccc1)C(=O)O 39018654 QHQWYLVUSIWEDA-LBPRGKRZSA-N 206.285 3.120 0 30 BGAC C[C@H]1CCCn2cc(-c3cccc(N)c3)nc21 49820875 IMSZVRXKKPJISL-JTQLQIEISA-N 227.311 3.030 0 30 BGAC CCCC[C@@H](CC)COC(=S)S 33985827 VYDAODLKTMVFQI-MRVPVSSYSA-N 206.376 3.434 0 30 BGAC CC(=O)[C@@H]1C[C@H]1c1ccc(Cl)s1 36379879 RBWMCVNJDRDXPE-NKWVEPMBSA-N 200.690 3.094 0 30 BGAC O=C(O)c1ccc(C(F)(F)F)cc1C1CC1 91690921 DJMGUQUJFDRWBM-UHFFFAOYSA-N 230.185 3.281 0 30 BGAC O=Cc1ccc(Cl)cc1N1CCCCC1 139674152 BHZJUVLWOBQFQA-UHFFFAOYSA-N 223.703 3.143 0 30 BGAC CCCCCC(=O)CC(=O)c1ccc(OC)cc1 37307130 FQDVRSVQUOWQAF-UHFFFAOYSA-N 248.322 3.417 0 30 BGAC CC[C@H](CO)c1ccc2c(c1)CCCC2 41213007 RGLJINNHJBJOBR-LLVKDONJSA-N 204.313 3.051 0 30 BGAC Clc1ccc2[nH]c3ncccc3c2c1 196731582 VFVLHNSJIBMDGM-UHFFFAOYSA-N 202.644 3.370 0 30 BGAC COc1cc(Br)c2ccoc2c1 238454783 HWJWPPQQMCWFMP-UHFFFAOYSA-N 227.057 3.204 0 30 BGAC Cc1cc(C)cc(CCOC(=O)C(C)C)c1 33637107 XZMQEOBINXEKCC-UHFFFAOYSA-N 220.312 3.045 0 30 BGAC COc1ccc(C=C2CCC(=O)CC2)cc1 86322 OZGSIPSDEILNMU-UHFFFAOYSA-N 216.280 3.222 0 30 BGAC C[C@@H](NC(C)(C)C)C(=O)c1c[nH]c2ccccc12 6035986 FDKZRRNAMSHPEL-SNVBAGLBSA-N 244.338 3.127 0 30 BGAC FC(F)(F)Oc1ccc(Cl)nc1Cl 82162594 UZNKQXQAUXQPCC-UHFFFAOYSA-N 231.988 3.287 0 30 BGAC Nc1ccc(-c2ccnc3ccccc23)cc1 96328178 QNIYOKLZBFUQHS-UHFFFAOYSA-N 220.275 3.484 0 30 BGAC O=C(CCc1ccccc1)C(F)(F)Cl 34612940 SZMFMSBWDKHDTJ-UHFFFAOYSA-N 218.630 3.020 0 30 BGAC in-vitro NC[C@@H](c1ccc(F)cc1Cl)C(F)(F)F 86501857 NRRKJPYBKROHRC-ZETCQYMHSA-N 241.615 3.084 0 30 BGAC CC1(C)Cc2ccc(Br)cc2[C@@H]1N 141644157 DJLYGKSAQUKOAN-JTQLQIEISA-N 240.144 3.031 0 30 BGAC CCc1cc(O)c2oc(C)c(C)c2c1O 5688556 YLTURFBJNZVQNF-UHFFFAOYSA-N 206.241 3.023 0 30 BGAC C[C@@H](c1ccccc1C(F)(F)F)[C@@H](C)N 63029100 UQBSLKCKICAAGQ-HTQZYQBOSA-N 217.234 3.156 0 30 BGAC in-vitro CC(C)=CC(=O)C[C@@](C)(O)[C@@H]1CC=C(C)CC1 14444298 WDXJULFVOJUQJU-UKRRQHHQSA-N 236.355 3.409 0 30 BGAC biogenic Cc1c(C)c(C)c2[nH]c(=S)[nH]c2c1C 15923465 WWDNLCITBFQBSH-UHFFFAOYSA-N 206.314 3.459 0 30 BGAC COc1cc2ncc(F)c(Cl)c2cc1OC 34584231 BNPHXGLBSOUUJE-UHFFFAOYSA-N 241.649 3.045 0 30 BGAC CC(C)(C)[C@]1(O)C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 250703481 OVTMMWBQALGBLP-MOWSAHLDSA-N 208.345 3.220 0 30 BGAC CC(C)(C)C(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21 257157486 SARNDXMIYRKJOG-QNWJLWSRSA-N 234.339 3.176 0 30 BGAC CC(C)(C)OC(=O)Nc1sccc1F 306907363 DRNYLQMIHDHTGV-UHFFFAOYSA-N 217.265 3.234 0 30 BGAC C=Cc1ccc(C(=O)OC(C)(C)C)cc1 34061570 HPBNICVODIHXKB-UHFFFAOYSA-N 204.269 3.285 0 30 BGAC CCCN1C(=O)C(C)(C)[C@H]1c1ccccc1 32169061 BVZDXMGNBZUIEH-GFCCVEGCSA-N 217.312 3.006 0 30 BGAC O=C(O)/C=C/c1cc(Cl)sc1Cl 34226965 VZYYRNZLJGQSRS-OWOJBTEDSA-N 223.080 3.153 0 30 BGAC C1=NC[C@H]2c3ccccc3CCc3cccc1c32 3636259 DRBGWXWNTQCBGB-INIZCTEOSA-N 233.314 3.350 0 30 BGAC CC(C)(C1CCC(N)CC1)C1CCC(N)CC1 5355856 BDBZTOMUANOKRT-UHFFFAOYSA-N 238.419 3.048 0 30 BGAC O=c1ccoc2cc(Cl)c(Cl)cc12 138281660 UZTLURXESPNHDF-UHFFFAOYSA-N 215.035 3.100 0 30 BGAC C[C@@H](O)CCc1ccc(C(C)(C)C)cc1 2020432 OATMQLUGSMOYRV-LLVKDONJSA-N 206.329 3.298 0 30 BGAC Fc1ccccc1-n1nccc1-c1nccs1 72190507 ZGYBGSRCKABENI-UHFFFAOYSA-N 245.282 3.135 0 30 BGAC Fc1ccc2c(c1)-c1nc(C3CC3)ncc1CO2 108310 RJEDHQMQSBNWOE-UHFFFAOYSA-N 242.253 3.053 0 30 BGAC CCOC(=O)Oc1ccc(Cl)cc1C 72267275 JFVXMJSKJBMRBC-UHFFFAOYSA-N 214.648 3.184 0 30 BGAC COc1cc(Cl)nc2ccc(F)cc12 95756329 LZTCKQKFSJPYOI-UHFFFAOYSA-N 211.623 3.036 0 30 BGAC CC(C)(C)c1cccc([C@@H]2CCCN2)c1 72201849 VQHRPNGNLUOSMW-ZDUSSCGKSA-N 203.329 3.409 0 30 BGAC O=C(O)/C=C\c1cccc(Cl)c1Cl 33364597 RCEWIEGWGDHVNK-PLNGDYQASA-N 217.051 3.091 0 30 BGAC CC[C@]1(CCc2ccccc2)CCCN1 85699112 GIXFQXXBIUWPQX-CQSZACIVSA-N 203.329 3.151 0 30 BGAC CCOC(=O)c1ccc(C2CCC(=O)CC2)cc1 90470727 AVTIPFKCYBJCJO-UHFFFAOYSA-N 246.306 3.090 0 30 BGAC CC(=O)c1sc(-c2cccs2)cc1N 116164 PFKPQQACVRXISQ-UHFFFAOYSA-N 223.322 3.261 0 30 BGAC O=Cc1ccc(Cc2cccs2)cc1 40460489 COVDNSXFIDXCDX-UHFFFAOYSA-N 202.278 3.151 0 30 BGAC CC(C)(C)C(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21 257157484 SARNDXMIYRKJOG-NAWOPXAZSA-N 234.339 3.176 0 30 BGAC CS[C@]1(C)CC[C@H](C(C)C)C(=O)C1 5761433 KYJOFNFLQSJNHO-MWLCHTKSSA-N 200.347 3.133 0 30 BGAC COc1ccc2c(c1)C[C@@H](Cc1ccncc1)C2 13736319 OTULJXWJFSDNIU-ZDUSSCGKSA-N 239.318 3.048 0 30 BGAC CC[C@@]1(c2ccccc2)C(N)=Nc2ccccc21 173423 GXFMRQNBMIFYHA-INIZCTEOSA-N 236.318 3.385 0 30 BGAC CC(C)c1cccc2c1O[C@@H](C(C)C)C(=O)N2 4361985 SXLOLHQJLWCUDR-LBPRGKRZSA-N 233.311 3.166 0 30 BGAC Brc1ccc(NC2CC2)cc1 38856241 ZLKSFXIYHJMEAD-UHFFFAOYSA-N 212.090 3.023 0 30 BGAC in-vitro O=[N+]([O-])c1cccc(/C=C/C(F)(F)F)c1 139388227 ZWZFNZQPQSEOFG-SNAWJCMRSA-N 217.146 3.170 0 30 BGAC CC(C)(C)Cc1nc(Cl)nc(N)c1CCl 238790137 WWCFWKPPQTXMRZ-UHFFFAOYSA-N 248.157 3.040 0 30 BGAC O=C(O)c1c[nH]cc1-c1ccc(Cl)s1 36379755 DSHDVBHHAGCNAE-UHFFFAOYSA-N 227.672 3.095 0 30 BGAC in-vitro CC(C)[C@@H]1CCC[C@](N)(C(F)(F)F)CC1 83438326 WIXJMNQMCNQCRX-NXEZZACHSA-N 223.282 3.483 0 30 BGAC Nc1cc(Cl)ccc1Nc1ccncc1 158735 LSMXFIQZRFSQBH-UHFFFAOYSA-N 219.675 3.061 0 30 BGAC O=C(O)CCCCSSc1ccccn1 96032052 RKFJMYDHLLROQP-UHFFFAOYSA-N 243.353 3.077 0 30 BGAC Cc1c(Br)cncc1C(F)F 238512431 RVUOPUSAYVGPIX-UHFFFAOYSA-N 222.032 3.090 0 30 BGAC c1csc(-c2cnc3[nH]ccc3c2)c1 45815043 XALJIPKFNJMBRK-UHFFFAOYSA-N 200.266 3.291 0 30 BGAC Brc1cccnc1C1CCC1 204628249 IKRIBIBHDPCGRC-UHFFFAOYSA-N 212.090 3.112 0 30 BGAC Cc1csc(NC(=O)c2ccc(C)c(C)c2)n1 5618112 SEAIJXAOJZEZGH-UHFFFAOYSA-N 246.335 3.321 0 30 BGAC CC(C)(C)c1nc(Br)cs1 44117813 MBCNEXNLPXCWIP-UHFFFAOYSA-N 220.135 3.203 0 30 BGAC OCc1ccc(Oc2cccc(F)c2F)cc1 62615810 JAQPAOGBWVQDGF-UHFFFAOYSA-N 236.217 3.249 0 30 BGAC CC1(C)[C@H](C[C@H]2C[C@]2(C)CO)C[C@@H]2C[C@@]21C 79269664 OAKFACUIGQLOCA-OGMFBOKVSA-N 222.372 3.467 0 30 BGAC CC(C)c1cccc(S(=O)(=O)O)c1C(C)C 5761670 DFKNUKQYBKNNMA-UHFFFAOYSA-N 242.340 3.180 0 30 BGAC C[C@H]1CC(c2ccccc2)(c2ccccc2)CN1 21998666 KNLBIETWTWULLC-AWEZNQCLSA-N 237.346 3.355 0 30 BGAC Cc1ccc(-c2cnc(N)s2)c(C)c1 38069258 JMERVMVHXNLRMQ-UHFFFAOYSA-N 204.298 3.009 0 30 BGAC in-vitro CC(=O)c1ccc(OCc2ccccc2)c(O)c1 39171139 VZAWEXLHZPLCGE-UHFFFAOYSA-N 242.274 3.174 0 30 BGAC FC(F)(F)c1ccnc(NC2CCC2)c1 39325649 RSDCFQUSPYJOHC-UHFFFAOYSA-N 216.206 3.065 0 30 BGAC N[C@H](c1ccc(C2CC2)cc1)C(F)(F)F 87013496 HDRPIUWJHWRYOU-SNVBAGLBSA-N 215.218 3.126 0 30 BGAC Clc1cc(NCc2ccccc2)ccn1 95775788 DMAFBUMRGGATMO-UHFFFAOYSA-N 218.687 3.347 0 30 BGAC in-vitro Cc1sc2ncccc2c1Br 144172963 VIPRDICSJRCMOI-UHFFFAOYSA-N 228.114 3.367 0 30 BGAC Cc1ccc(Cl)cc1C1CCNCC1 33487506 DGCODHWYHOSLAP-UHFFFAOYSA-N 209.720 3.115 0 30 BGAC Fc1ccc(-c2ccn(C3CC3)n2)cc1 116504690 HGJVGZLDKDRGED-UHFFFAOYSA-N 202.232 3.024 0 30 BGAC CCCCCCNC(=O)NCCCCCC 4336162 QSTQPLFBYDUDHN-UHFFFAOYSA-N 228.380 3.446 0 30 BGAC O[C@H](c1csc2ccccc12)C(F)(F)F 40258480 WAYSUEKROXOKQO-SECBINFHSA-N 232.226 3.497 0 30 BGAC in-vitro CC(C)Oc1ccc([C@H]2CCC[C@H]2N)cc1 55265156 OGLPMUZEQSBRQN-ZIAGYGMSSA-N 219.328 3.069 0 30 BGAC in-vitro Cc1cc(Cl)nc([C@@H]2CCC(F)(F)C2)n1 300927980 QPHIGFYGGGGJNR-SSDOTTSWSA-N 232.661 3.341 0 30 BGAC NCCCCCCOc1ccc(Cl)cc1 2583913 LTUFMALBFAADRT-UHFFFAOYSA-N 227.735 3.238 0 30 BGAC in-vitro O[C@@]12CCCc3cccc(c31)-c1ccccc12 38171359 OVSQBVKUKPDWKD-MRXNPFEDSA-N 222.287 3.239 0 30 BGAC CC[C@@H]1C[C@H]1CCOC(=O)c1ccccc1 39102078 QFZQFRJDJIPGSX-DGCLKSJQSA-N 218.296 3.280 0 30 BGAC N[C@@H]1CCCc2c(Cl)ccc(Cl)c21 54742681 PCRJPMFIQCIZAC-SECBINFHSA-N 216.111 3.330 0 30 BGAC N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 55234163 MTTDMGKJIKPRFW-MWLCHTKSSA-N 229.245 3.300 0 30 BGAC in-vitro CP(C(=O)C(C)(C)C)C(F)(F)F 223551044 LWAQDRKUQJKYGX-UHFFFAOYSA-N 200.140 3.191 0 30 BGAC S=C(NCC1CC1)Nc1ccc(Cl)cc1 89942 CSGNUUPCHSZPLM-UHFFFAOYSA-N 240.759 3.036 0 30 BGAC CC1[C@@H](C)OC(Cc2ccccc2)O[C@@H]1C 5767877 SZDSPAWGINTJBP-CBKZZEEASA-N 220.312 3.015 0 30 BGAC C/C=C/c1ccc(OC(=O)C(C)C)c(OC)c1 33951688 HEOQGBRLGAJSLZ-AATRIKPKSA-N 234.295 3.290 0 30 BGAC Fc1cccc(-n2nccc2-c2cccnc2)c1 72190561 CMVZNBUYCQXNPQ-UHFFFAOYSA-N 239.253 3.073 0 30 BGAC O=C(O)c1cccc([C@@H]2CC(F)(F)C2(F)F)c1 958624233 ASHSPSMOWNUZAQ-QMMMGPOBSA-N 248.175 3.143 0 30 BGAC COC(=O)c1sccc1NCc1ccccc1 116228 QGKIQYIWOVGRER-UHFFFAOYSA-N 247.319 3.147 0 30 BGAC CC(C)(C)c1cc(=O)c2ccccc2o1 22004625 PCXZUUWQDATSLS-UHFFFAOYSA-N 202.253 3.091 0 30 BGAC COc1cccc(COc2cccc(N)c2C)c1 35056496 QFWVCGVKJWOKSQ-UHFFFAOYSA-N 243.306 3.165 0 30 BGAC in-vitro CC(C)C(=O)C1=C2CC(=O)CC[C@@]2(C)CC1 223596730 GQLWSHJQQFCVHD-AWEZNQCLSA-N 220.312 3.061 0 30 BGAC CCOC(=O)c1cc2cc(CC)ccc2nc1C 32099215 ZCSLMAZHOOCIJE-UHFFFAOYSA-N 243.306 3.282 0 30 BGAC OCCCCCc1cccc(Br)c1 145373430 LTUDVEJNTKPQGN-UHFFFAOYSA-N 243.144 3.154 0 30 BGAC c1ccc(CN[C@H]2CCCC23CCC3)cc1 307596274 MFDAPFSBEHYLQY-AWEZNQCLSA-N 215.340 3.499 0 30 BGAC CC(C)(C)c1ccc(-c2cnc[nH]2)cc1 41210350 HDXUCBPNAZOBIU-UHFFFAOYSA-N 200.285 3.374 0 30 BGAC CCN(c1ccccc1)c1cc(Cl)ncn1 48631080 IQKYMOWURQEHGP-UHFFFAOYSA-N 233.702 3.288 0 30 BGAC FC(F)c1ncc(Br)cc1Cl 238620243 CNPBAPDKFJPWRX-UHFFFAOYSA-N 242.450 3.435 0 30 BGAC Cc1cc(C2CCC2)ncc1Br 725343509 QLPVOEDSWKYNSV-UHFFFAOYSA-N 226.117 3.420 0 30 BGAC Cc1cc(F)ccc1Nc1nnc(S)s1 98713 DHBKGYFMNULWTJ-UHFFFAOYSA-N 241.316 3.018 0 30 BGAC CC(C)SCCCCCCC(=O)O 1852692 NFWKZYBIWDXGQR-UHFFFAOYSA-N 204.335 3.163 0 30 BGAC C(/C=C/c1ccncc1)=C\c1ccncc1 5332423 JWHUNJBKTXKJEQ-ZPUQHVIOSA-N 208.264 3.203 0 30 BGAC Cc1cc(C)c2c(c1)[C@H](NC1CC1)CCCO2 35654988 AJQONRIGTCLSOK-CQSZACIVSA-N 231.339 3.269 0 30 BGAC CCCCC(=O)O[C@@H]1CC[C@@H]2CCC[C@@H]21 38646165 SXGFRANIZFQQGA-SDDRHHMPSA-N 210.317 3.299 0 30 BGAC Cc1cc(Cl)ccc1[C@@H](N)C(F)(F)F 72194918 MQYIIPRFEWCFHP-MRVPVSSYSA-N 223.625 3.211 0 30 BGAC CCCCC(=O)O[C@@H]1CC[C@H]2CCC[C@H]21 256081555 SXGFRANIZFQQGA-IJLUTSLNSA-N 210.317 3.299 0 30 BGAC C[C@@H](O)c1ccccc1-c1ccccc1[C@@H](C)O 133354 KKIBIEIVGYMITA-VXGBXAGGSA-N 242.318 3.460 0 30 BGAC CCCCC1(O)CCN(Cc2ccccc2)CC1 3138547 KTLNULDALWGMKW-UHFFFAOYSA-N 247.382 3.204 0 30 BGAC c1ccc2c(c1)O[C@@H]1c3ccccc3[C@H]1O2 6117481 SSPWYTLOLFBHPK-ZIAGYGMSSA-N 210.232 3.254 0 30 BGAC CC(F)(F)c1csc(Br)n1 216524043 LVJCNMGOPZFWGT-UHFFFAOYSA-N 228.061 3.017 0 30 BGAC Cc1cc(F)ccc1NC(=O)OC(C)(C)C 34349361 ZVWQHSHJTZCHGP-UHFFFAOYSA-N 225.263 3.481 0 30 BGAC COC(=S)Nc1ccc(C(C)C)cc1 138352 ZDFJKZJSCNRRFU-UHFFFAOYSA-N 209.314 3.153 0 30 BGAC CC(C)(C)C(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1C=CC[C@H]21 5351199 SARNDXMIYRKJOG-UJPOAAIJSA-N 234.339 3.176 0 30 BGAC O=c1ccc2ccccc2n1Cc1ccccc1 32256888 OKZVGSVWYGCZBL-UHFFFAOYSA-N 235.286 3.050 0 30 BGAC N#C[C@@H]1C(=O)c2ccccc2Nc2ccccc21 34606642 OZXFNWPZRZATNT-LBPRGKRZSA-N 234.258 3.234 0 30 BGAC CC1(C)OC[C@@H](C/C=C/C[Si](C)(C)C)O1 195965174 RUEIETRNUOSHQT-XUIVZRPNSA-N 228.408 3.422 0 30 BGAC O=C(Sc1ccc(Cl)cc1)c1ccno1 122104 NZEYPWZXYOPKJG-UHFFFAOYSA-N 239.683 3.261 0 30 BGAC Cc1cc(NC(=O)OC(C)(C)C)c(Cl)cn1 95642097 ZREIPEUXKWFVMQ-UHFFFAOYSA-N 242.706 3.390 0 30 BGAC Clc1nc2cc3ccccc3cc2[nH]1 149140966 ANSVSQMFENFGGU-UHFFFAOYSA-N 202.644 3.370 0 30 BGAC CCc1ccc(C2=C[C@H]3CC[C@@H](C2)N3)cc1 300918612 KVWQSXMKYOHLPD-CABCVRRESA-N 213.324 3.157 0 30 BGAC CCCCCCNc1ccc(C(=O)O)cc1 2145700 LXOKKPODGWECLI-UHFFFAOYSA-N 221.300 3.377 0 30 BGAC O=C(c1ccccc1)c1ccnc2ccccc12 39209293 SFNPLKFRSAOPJZ-UHFFFAOYSA-N 233.270 3.466 0 30 BGAC C[C@H]1CC[C@@H](C)N1C(=O)Nc1ccccc1 2009641 XJPOOEMIUDHWSO-PHIMTYICSA-N 218.300 3.091 0 30 BGAC CC(C)CCCCCCCOP(=O)(O)O 5758312 OZFLRNPZLCUVFP-UHFFFAOYSA-N 238.264 3.092 0 30 BGAC O=C(O)c1ccc2c(c1)Cc1ccccc1O2 40443170 SYMSHCCNDCDLPA-UHFFFAOYSA-N 226.231 3.081 0 30 BGAC FC(F)(Br)c1ccccc1 78774336 RINSMVSYCNNAGC-UHFFFAOYSA-N 207.017 3.131 0 30 BGAC in-vitro c1coc(CSCc2ccc3nonc3c2)c1 168947 DWEQQTZLVXPGIF-UHFFFAOYSA-N 246.291 3.249 0 30 BGAC CC(C)(C)OC(=O)Sc1ccc(N)cc1 223779701 YXADSLPXHMULFM-UHFFFAOYSA-N 225.313 3.296 0 30 BGAC Oc1ccc(-c2ccc(S)cc2)cc1 113034092 ACSKPUYTJYRIIP-UHFFFAOYSA-N 202.278 3.348 0 30 BGAC C/C(=C\c1ccc(C(F)(F)F)cc1)[N+](=O)[O-] 21304225 GUPURCVJIWJCRK-VOTSOKGWSA-N 231.173 3.343 0 30 BGAC Brc1cccc(CC2CC2)c1 77946890 MLGWOAMARPSFQE-UHFFFAOYSA-N 211.102 3.402 0 30 BGAC Brc1cnccc1C1CCC1 96135143 ZQVDHOMOACRPIT-UHFFFAOYSA-N 212.090 3.112 0 30 BGAC COc1ccc2ccc(Cl)nc2c1F 606281137 BTPRGNBJAAQSAZ-UHFFFAOYSA-N 211.623 3.036 0 30 BGAC CC(C)Cc1ncccc1Br 84308440 VBWCYSUVMKTGKU-UHFFFAOYSA-N 214.106 3.043 0 30 BGAC CCOC(=O)c1c[nH]cc1-c1ccc(C)cc1 96331742 LLYZSPVLUMIWIY-UHFFFAOYSA-N 229.279 3.167 0 30 BGAC CCO[C@H]1C[C@@H](C)Nc2ccc(C)cc21 39099363 HGKYVZNOMXOEKP-MFKMUULPSA-N 205.301 3.277 0 30 BGAC Cc1ccccc1[C@H]1CCCC[C@@H](O)C1 70776651 OMWLGIXNRGBAAW-QWHCGFSZSA-N 204.313 3.404 0 30 BGAC in-vitro O=C(c1ccc2c(c1)CCC2)C1CCC1 1043685 KYIOVSADXOMEKA-UHFFFAOYSA-N 200.281 3.158 0 30 BGAC C[C@H](COc1ccc(Cl)cc1)C(=O)Cl 138732394 JTYLHQDHIAWRJI-SSDOTTSWSA-N 233.094 3.120 0 30 BGAC CCCCc1ccc(C(=O)CCN(C)C)cc1 3119082 KDYXMRKKCLXREV-UHFFFAOYSA-N 233.355 3.164 0 30 BGAC O=C(O)c1ccc(N2CCCCCCC2)cc1 21017178 CULUFRBBPMPINI-UHFFFAOYSA-N 233.311 3.155 0 30 BGAC CC1=C(OCC(C)C)CCC(C)(C)C1=O 34563311 SXLMFWKZJWAAIB-UHFFFAOYSA-N 210.317 3.322 0 30 BGAC Cc1ccncc1N[C@@H]1CCC[C@H](C)C1 70957708 YJPLMAOASZOZSG-CMPLNLGQSA-N 204.317 3.381 0 30 BGAC in-vitro CN(C)CCC=C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 2265293952 VHOVJHZDVFIBCX-KPWCQOOUSA-N 219.372 3.321 0 30 BGAC CC1(C)CC2=Cc3cocc3C[C@](C)(O)[C@H]2C1 15168824 GWFZQKNWKSJEIN-ZFWWWQNUSA-N 232.323 3.406 0 30 BGAC biogenic CC(C)=CC[C@@H](C)C(=O)[C@@H](C)C(=O)C(C)C 31374182 VNEFXHWAHYWLHU-NEPJUHHUSA-N 224.344 3.409 0 30 BGAC CC(C)CO[C@H](C)OCCc1ccccc1 33638446 LADOWCFANOYUTJ-CYBMUJFWSA-N 222.328 3.264 0 30 BGAC CCC[C@H](CCc1ccccc1)C(=O)O 39018655 QHQWYLVUSIWEDA-GFCCVEGCSA-N 206.285 3.120 0 30 BGAC CCOC(=O)c1c(C)[nH]c2cc(Cl)ccc12 95616725 RWFMTRRLFGTGBF-UHFFFAOYSA-N 237.686 3.306 0 30 BGAC O=C(O)C1(Cc2ccccc2F)CCCCC1 41269543 ALGOGYWEHFUCLL-UHFFFAOYSA-N 236.286 3.403 0 30 BGAC O=C(O)c1ccncc1Cc1ccc(Cl)cc1 2524948 NJENTRVCKGPCPI-UHFFFAOYSA-N 247.681 3.024 0 30 BGAC Cc1ccc2c(c1C)N[C@@H](c1ccncc1)C2 6267841 OPWQJRMZETUYHB-CQSZACIVSA-N 224.307 3.408 0 30 BGAC CN(C)C=C(C=O)c1c(Cl)cccc1Cl 8663809 WLOYCTPIOMZSHG-UHFFFAOYSA-N 244.121 3.095 0 30 BGAC C/C=C/C(=O)O[C@@H]1CCC[C@H]1C1CCCC1 33953537 IBCFURUUOKXNFW-MFNRBIAXSA-N 222.328 3.465 0 30 BGAC [N-]=[N+]=NCc1cccc(OC(F)(F)F)c1 220190124 KGZGEQHTMIHHNC-UHFFFAOYSA-N 217.150 3.396 0 30 BGAC Nc1ccnc2cc(Cl)cc(Cl)c12 32099398 RBNQZFHCJNQMDC-UHFFFAOYSA-N 213.067 3.124 0 30 BGAC FC1(F)CCc2c(Br)cccc21 216746890 FEUWSISFUFMHMQ-UHFFFAOYSA-N 233.055 3.487 0 30 BGAC NCCc1cccc2c1Oc1ccccc1O2 82293798 HAJSPBLQIMGWNY-UHFFFAOYSA-N 227.263 3.086 0 30 BGAC Cc1nc(C)c(Br)cc1Cl 238509815 HCMGPFUPCSABOQ-UHFFFAOYSA-N 220.497 3.114 0 30 BGAC CC(C)(C)c1ncc(Br)s1 44117219 ZODTWXIHGGSFSN-UHFFFAOYSA-N 220.135 3.203 0 30 BGAC CC(C)=CCc1ccc([C@H](C)C(=O)O)cc1 6030329 YZPIMMMQMYKRAK-NSHDSACASA-N 218.296 3.383 0 30 BGAC COc1ccc(Nc2ccccc2OC)cc1 32255595 ACSWUODVYUAQPV-UHFFFAOYSA-N 229.279 3.447 0 30 BGAC in-vitro CCc1c2c(nc3ccccc13)O[C@@H](C)C2 8609429 BDDSNGFMDCHWQQ-VIFPVBQESA-N 213.280 3.121 0 30 BGAC CC(C)CNC(=O)[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 33606360 ITJYYFZIWYPAGQ-BFHYXJOUSA-N 239.403 3.467 0 30 BGAC CC(C)[C@@](C)(N)c1ccc(Br)cc1 37380055 QTDHCZAEUJISPT-LLVKDONJSA-N 242.160 3.279 0 30 BGAC CC(C)(C)[Si](C)(C)N1CCC(CCO)CC1 206029395 NIMNNOHZXFTWHK-UHFFFAOYSA-N 243.467 3.086 0 30 BGAC c1cc(-c2ccc3c(c2)CCN3)c2cc[nH]c2n1 820430515 ZQEWYSGNRLZMDD-UHFFFAOYSA-N 235.290 3.198 0 30 BGAC C[C@@H](N)C1(c2ccc(Cl)cc2)CCC1 39391060 BRJQECFROQSHGI-SECBINFHSA-N 209.720 3.109 0 30 BGAC CC(=O)c1conc1-c1ccc(Cl)cc1 40435052 ABAYZBGGKIHLRK-UHFFFAOYSA-N 221.643 3.198 0 30 BGAC CCCc1ccc(-c2csc(NN)n2)cc1 4294008 RHJGNALVEGADHZ-UHFFFAOYSA-N 233.340 3.048 0 30 BGAC Cc1ccc(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 6478894 ZLZKTMGCTCLVMV-OKILXGFUSA-N 245.366 3.042 0 30 BGAC O=C(O)Nc1cccc(-c2ccccc2)c1 32249812 DRECIEYEWWKVNA-UHFFFAOYSA-N 213.236 3.444 0 30 BGAC Cc1cc(C(F)F)cnc1Br 238511917 QKWXUCXEHUXQOR-UHFFFAOYSA-N 222.032 3.090 0 30 BGAC CC1(C)[C@@H](C(=O)O)[C@@H]1/C=C(/Cl)C(F)(F)F 95887429 SPVZAYWHHVLPBN-DGWAAEPVSA-N 242.624 3.028 0 30 BGAC COc1ccc(C2=NCCc3sccc32)cc1 107350 BYZQPJHAZYJXRH-UHFFFAOYSA-N 243.331 3.150 0 30 BGAC CC(C)CCOC(=O)OCCC(C)C 1846708 DWWPOAYNAWHBKI-UHFFFAOYSA-N 202.294 3.232 0 30 BGAC C=C(Cl)c1c(C)[nH]c(C(=O)OCC)c1C 2515969 XEOVBSBMXHTEFJ-UHFFFAOYSA-N 227.691 3.018 0 30 BGAC Cc1cccc2nc3n(c12)CCC[C@@H]3C 59268467 IGFXIIJRDFXFST-JTQLQIEISA-N 200.285 3.242 0 30 BGAC Nc1cc(C(F)(F)F)c(Br)s1 106991596 SDOBPSPORDVNHI-UHFFFAOYSA-N 246.051 3.112 0 30 BGAC O=NC(=C(NO)c1ccccc1)c1ccccc1 2265369659 ZXBLMXOUGVRCCH-UHFFFAOYSA-N 240.262 3.258 0 30 BGAC CCOC(=O)/C=C1/CCC[C@H](C(F)(F)F)C1 757122980 QCLPSYIKABJKPE-FUOZMLNRSA-N 236.233 3.228 0 30 BGAC COc1cc2c(cc1OC)[C@H](C)N(C(C)C)CC2 1845148 XYZMYPVDTLUISQ-NSHDSACASA-N 249.354 3.031 0 30 BGAC Cc1cc(Cl)cc2cc(CO)c(Cl)nc12 11727627 KHBPODDZJJQNEC-UHFFFAOYSA-N 242.105 3.342 0 30 BGAC CC(C)(C)c1cc(CCl)cc(C=O)c1O 90496400 XCBPLYMYMBRWTA-UHFFFAOYSA-N 226.703 3.241 0 30 BGAC c1cncc(Oc2nc3ccccc3s2)c1 33506358 TUDRTMMRQNPVLZ-UHFFFAOYSA-N 228.276 3.484 0 30 BGAC CCOC(=O)C[C@H]1CCCc2ccccc21 39207195 PHRUMYUPGUAJSG-GFCCVEGCSA-N 218.296 3.060 0 30 BGAC c1ccc2c(CC[C@H]3CCCNC3)c[nH]c2c1 76675811 MFCNTWPTEPRQDX-GFCCVEGCSA-N 228.339 3.100 0 30 BGAC CCN(CC)CCSc1ccccc1C 1999770 NUBSVZKBUCRIBZ-UHFFFAOYSA-N 223.385 3.429 0 30 BGAC CC(C)(C)c1ccc([C@@H](O)C2CC2)cc1 32010330 MWCIRDOGSTYYAM-ZDUSSCGKSA-N 204.313 3.428 0 30 BGAC CCCC(=O)O[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 256081343 KYZBDSLEMDHLBR-NOOOWODRSA-N 210.317 3.154 0 30 BGAC COc1cc2c(cc1Cl)C(=O)[C@@H](CCF)C2 72233035 UNHXWOOCKNZRQJ-ZETCQYMHSA-N 242.677 3.063 0 30 BGAC CC(=Cc1ccccc1)C(C)(C)C(=O)O 1567416 GAPDJIOVEVVKED-UHFFFAOYSA-N 204.269 3.201 0 30 BGAC Cc1onc(-c2ccccc2)c1Br 98178122 BOAIRCXZUYJGKO-UHFFFAOYSA-N 238.084 3.413 0 30 BGAC Cc1cccc2cc(/C=C/[N+](=O)[O-])c(Cl)nc12 32099802 HQGAWPNIBDCSMC-AATRIKPKSA-N 248.669 3.444 0 30 BGAC CC(C)C(=O)OC[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 256334935 XUTGZCOUWNUKQS-HTVCTNPSSA-N 236.355 3.258 0 30 BGAC Brc1ccc2c(c1)CCCCN2 38876684 RFJIXWJKZNGFLA-UHFFFAOYSA-N 226.117 3.197 0 30 BGAC in-vitro O=C(O)c1cc(-c2ccc(F)cc2)cs1 47204958 NMVWJNPEKUCHOS-UHFFFAOYSA-N 222.240 3.252 0 30 BGAC Nc1cccnc1-c1ccc(C(F)(F)F)cc1 4244126 SBTNDNJRYMKVJN-UHFFFAOYSA-N 238.212 3.350 0 30 BGAC Oc1ccccc1OCc1ccc(F)cc1 36896825 BRHZGGYVHPPROK-UHFFFAOYSA-N 218.227 3.110 0 30 BGAC in-vitro CCC[C@H](C)COC(=O)[C@@H](C)CCC 5841263 UMFWRNLJDQMTFR-QWRGUYRKSA-N 200.322 3.402 0 30 BGAC Cc1cc(C)c(-c2cc(N)ccn2)c(C)c1 34638868 KQRGLKBOGQEULN-UHFFFAOYSA-N 212.296 3.256 0 30 BGAC C/C(C=[N+]1CCCCC1)=C/C=C/N1CCCCC1 90756028 DGXXNSJVNJOSJG-UHFFFAOYSA-N 247.406 3.200 0 30 BGAC CCC(=O)O[C@H]1CC(=C(C)C)CC[C@H]1C 5768396 BJSRPZMUHWIMMD-PWSUYJOCSA-N 210.317 3.465 0 30 BGAC c1ccc(-c2nc3n(n2)CCc2ccccc2-3)cc1 6116814 JYELTQXYQDVIIM-UHFFFAOYSA-N 247.301 3.168 0 30 BGAC Oc1ccc(Cl)c2c(Cl)ccnc12 6525337 PBAMBOGVKVVQCN-UHFFFAOYSA-N 214.051 3.247 0 30 BGAC Cc1ccc(N=c2scc(C)n2C)c(C)c1 309362177 YIGQOPSTDNTPLW-UHFFFAOYSA-N 232.352 3.244 0 30 BGAC N[C@@H](c1ccc(F)c(C(F)(F)F)c1)C1CC1 95664482 XYTFFAHMGICHMX-SNVBAGLBSA-N 233.208 3.254 0 30 BGAC Cc1cc(Br)c2c(c1)CCC2 108324532 QUZVDEOFAZTTGJ-UHFFFAOYSA-N 211.102 3.246 0 30 BGAC C[C@@]1(c2ccc(Br)s2)CCO1 222941055 WMIMGCQNZLVHLC-QMMMGPOBSA-N 233.130 3.146 0 30 BGAC COc1cc(SC)c(OC)cc1SC 136034 CJXKRKDHVGYORB-UHFFFAOYSA-N 230.354 3.148 0 30 BGAC Cc1ccc(C[C@@H]2Cc3ccccc3[C@H]2N)cc1 43647767 AGHOFAOQAXOGHB-WBVHZDCISA-N 237.346 3.410 0 30 BGAC OC[C@H](Cc1ccccc1)c1ccccc1 3122023 IITXBLBBWAPMPY-HNNXBMFYSA-N 212.292 3.005 0 30 BGAC C[C@H](NCC(F)(F)F)c1ccc(F)cc1 19505446 HNOYRSXIJOHWMC-ZETCQYMHSA-N 221.197 3.039 0 30 BGAC Cc1c(Cl)ccc(C(C)(C)C(=O)O)c1F 75902504 RYCYOBQXAWWOBB-UHFFFAOYSA-N 230.666 3.150 0 30 BGAC Cc1c(F)c(F)c(F)c(F)c1Br 86862152 XPQFIPQOSFSBOD-UHFFFAOYSA-N 242.997 3.314 0 30 BGAC FC(F)c1ncc(Cl)cc1Br 95704968 VDBVLTIEQDPSQU-UHFFFAOYSA-N 242.450 3.435 0 30 BGAC Cc1ccc2c(c1C)N[C@H](c1ccncc1)C2 6267839 OPWQJRMZETUYHB-AWEZNQCLSA-N 224.307 3.408 0 30 BGAC C[C@@H]1CCCC[C@@H]1C(=O)N1CCCCCC1 1733524 CJLSOGGQZIXSMO-OLZOCXBDSA-N 223.360 3.215 0 30 BGAC CNC[C@@H](C)Cc1ccc(C(C)(C)C)cc1 34155431 PWSCRZWBXSRVNG-LBPRGKRZSA-N 219.372 3.382 0 30 BGAC FC(F)(F)c1cc2cnccc2c(Cl)n1 238587356 WXFBRVPMXFVGFH-UHFFFAOYSA-N 232.592 3.302 0 30 BGAC Cc1ccc(NC(=O)NC=Cc2ccco2)cc1 1388895 QYURLYBFWXTBLC-UHFFFAOYSA-N 242.278 3.380 0 30 BGAC ON(Cc1ccccc1)C(=S)c1ccccc1 1629968 ODICBYUPKZRFOG-UHFFFAOYSA-N 243.331 3.254 0 30 BGAC CC(C)NCCOc1ccc(Cl)cc1Cl 20360820 OGCZOVMNLOSLEI-UHFFFAOYSA-N 248.153 3.370 0 30 BGAC CN(C)CCC(=O)c1cc(Cl)ccc1Cl 38676142 IUPUAZXDHJVUSF-UHFFFAOYSA-N 246.137 3.128 0 30 BGAC CCN1CCc2cc(-c3ccccc3)oc2C1 39102704 GJEBHRBUCVCQRF-UHFFFAOYSA-N 227.307 3.325 0 30 BGAC CCC[C@@H](C=O)O[Si](C)(C)C(C)(C)C 220069689 WPHJSDCDDOKLIL-JTQLQIEISA-N 216.397 3.376 0 30 BGAC CCCCCC1(c2cccc(OC)c2)CN(C)C1 5511280 QJFLONLIVRRVHF-UHFFFAOYSA-N 247.382 3.459 0 30 BGAC COC(=O)c1conc1-c1c(C)cc(C)cc1C 39119891 FLSSJMJUGWXGKM-UHFFFAOYSA-N 245.278 3.053 0 30 BGAC CC(C)(C)Oc1cc(N)cc(Br)c1 232555873 PCWCRJSGVBFQAP-UHFFFAOYSA-N 244.132 3.209 0 30 BGAC Cc1c(C(=O)N(C)C)oc2cccc(Cl)c12 33884787 DUAMOCRWBIDBTG-UHFFFAOYSA-N 237.686 3.096 0 30 BGAC Cc1ccc(NC(=O)OC(C)(C)C)c(O)c1 40887353 KVIREUWUDYUECY-UHFFFAOYSA-N 223.272 3.048 0 30 BGAC in-vitro CC(C)(C)c1cccc([C@H]2CCCN2)c1 72201850 VQHRPNGNLUOSMW-CYBMUJFWSA-N 203.329 3.409 0 30 BGAC Cc1sc(C)c2sc(C(=O)O)cc12 205356459 LHHDPBDSCYVCTP-UHFFFAOYSA-N 212.295 3.278 0 30 BGAC O=C(O)Cc1csc2cccc(Cl)c12 258030501 ZBULKKJLBKCGDG-UHFFFAOYSA-N 226.684 3.182 0 30 BGAC Oc1cccc(-c2csc(Cl)n2)c1 259270262 GVXCDMYCDQEPNC-UHFFFAOYSA-N 211.673 3.169 0 30 BGAC Cc1nn(C(C)(C)C)c(N)c1-c1ccccc1 269406 DOXLNMCPYVRQBU-UHFFFAOYSA-N 229.327 3.196 0 30 BGAC C/C=C(\C)C(=O)OC/C=C/c1ccccc1 2568156 KRNURAJANZKGQN-IBIBRXRCSA-N 216.280 3.209 0 30 BGAC C[C@@H](Cc1ccccc1)NCc1ccccc1 23504861 JLCDKDGHTWGGQM-AWEZNQCLSA-N 225.335 3.407 0 30 BGAC in-vitro OCc1ccc2cccc(Br)c2c1 34347631 WUSYDRAWBSPYCZ-UHFFFAOYSA-N 237.096 3.095 0 30 BGAC Nc1cccc(SCCCCCC(=O)O)c1 85926890 XASAVWZTDQUUPG-UHFFFAOYSA-N 239.340 3.006 0 30 BGAC O=C1Nc2ccccc2[C@@H]1Cc1cccs1 137057 LMYJZLPZMDKYGL-NSHDSACASA-N 229.304 3.027 0 30 BGAC CC(C)(C)OC(=O)N1N=CC[C@@H]1c1ccccc1 5950416 ORLDPIQSTMUUAA-GFCCVEGCSA-N 246.310 3.354 0 30 BGAC CCOC(=O)c1cn(C)cc1-c1ccc(C)cc1 96331743 WWCYTLPUGASUOI-UHFFFAOYSA-N 243.306 3.177 0 30 BGAC O=C(CCNc1ccccc1)c1cccs1 172506 MTZFTGXHHKVMDO-UHFFFAOYSA-N 231.320 3.433 0 30 BGAC c1cc(-c2ccncc2)nc(-c2ccncc2)c1 5162016 KUWORGFJPZWJPK-UHFFFAOYSA-N 233.274 3.206 0 30 BGAC O=Cc1cccn(-c2ccccc2)c1=S 33605126 HWIVIFYITAJUPW-UHFFFAOYSA-N 215.277 3.019 0 30 BGAC CCC[C@H](O)CO[C@@H]1[C@@H](C)CCCC1(C)C 33609603 MVJUTJROMROTCV-RWMBFGLXSA-N 228.376 3.379 0 30 BGAC CC1=C(C)CC(C(=O)C(F)(F)F)=CC1 39055354 JBZHHSMCUBQDOU-UHFFFAOYSA-N 204.191 3.174 0 30 BGAC C[C@H](NC(C)(C)C)C(=O)c1c[nH]c2ccccc12 6020265 FDKZRRNAMSHPEL-JTQLQIEISA-N 244.338 3.127 0 30 BGAC C[C@H]1CCC=CCN1C(=O)OCc1ccccc1 35874842 VREBIURYOUWZMM-ZDUSSCGKSA-N 245.322 3.364 0 30 BGAC CCC[C@@H]1C[C@]1(N)c1ccc(Cl)cc1 86204939 KCXKNYHLEXPQGX-PWSUYJOCSA-N 209.720 3.314 0 30 BGAC in-vitro CCC[C@H]1CO[C@H](c2ccccc2)OC1 299803295 GXARQSKXDXFENY-AULYBMBSSA-N 206.285 3.148 0 30 BGAC Cc1n[nH]c(C)c1SCc1ccccc1 95348063 AIHQCCUMKYCYIP-UHFFFAOYSA-N 218.325 3.319 0 30 BGAC in-vitro N#CC(=O)c1cccc(Oc2ccccc2)c1 95860141 RBJUQCDEOCYPBM-UHFFFAOYSA-N 223.231 3.185 0 30 BGAC Cc1cc(Cl)ccc1N[C@@H]1CCO[C@@H]1C 96034024 GTYTVFWCYRIHFR-BXKDBHETSA-N 225.719 3.238 0 30 BGAC in-vitro CC(C)CC(=O)O[C@@H]1CC[C@H]2CCC[C@H]21 256081441 NRSRDHUBEUUTHZ-IJLUTSLNSA-N 210.317 3.154 0 30 BGAC Cc1ccc([C@H]2CC(=O)C23CCC3)cc1 700887663 CYNHCHOCSBAZKG-GFCCVEGCSA-N 200.281 3.222 0 30 BGAC Cc1ccc(-c2cc(O)ccc2O)cc1 2149458 BRDIEXWCAJNNQS-UHFFFAOYSA-N 200.237 3.073 0 30 BGAC COc1nn(Cc2ccccc2)c2ccccc12 13820690 WKRXNLHIWBMTPM-UHFFFAOYSA-N 238.290 3.093 0 30 BGAC COC(=O)[C@H]1CCC[C@@H]2C1=CCCC2(C)C 197720912 HRIQOBOIPVQKCV-NWDGAFQWSA-N 222.328 3.322 0 30 BGAC COc1cccc(Oc2ccccc2C(=O)O)c1 138402 SYHDRSQBOSNTHM-UHFFFAOYSA-N 244.246 3.186 0 30 BGAC CC(=O)Nc1ccc2c(c1)[nH]c1ccccc12 5160864 QYMUFCDNSROFHA-UHFFFAOYSA-N 224.263 3.280 0 30 BGAC Cc1ccc2nc3c(nc2c1)-c1ccccc1C3=O 90633 OZJMCMMIVLWOEH-UHFFFAOYSA-N 246.269 3.150 0 30 BGAC Cc1cccc2c1N[C@H](c1ccccn1)C2 6895986 JYNVSIUURSFDOA-ZDUSSCGKSA-N 210.280 3.099 0 30 BGAC C[C@@H](N)c1ccc(C(F)(F)F)cc1Cl 212710789 SQDYNHWWIVDWAV-RXMQYKEDSA-N 223.625 3.379 0 30 BGAC Oc1cccc2cc(OC(F)(F)F)ccc12 196165049 RIDSXOUTISCTHL-UHFFFAOYSA-N 228.169 3.444 0 30 BGAC CC(C)=Cc1ccc([C@H](C)C(=O)O)cc1 6030327 WYUJTWQSJJRVIG-JTQLQIEISA-N 204.269 3.298 0 30 BGAC in-vitro CC(C)CO[C@@H](C)OCCc1ccccc1 33638445 LADOWCFANOYUTJ-ZDUSSCGKSA-N 222.328 3.264 0 30 BGAC COc1cccc(CCCc2ccncc2)c1 197081915 UOHYSFUQXZNGSQ-UHFFFAOYSA-N 227.307 3.266 0 30 BGAC CCOC(=O)c1cc2cccnc2cc1Cl 204179580 TXHJCQRFVDYGBL-UHFFFAOYSA-N 235.670 3.065 0 30 BGAC NC[C@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12 2265340022 UWARBRXWIXCVNO-LQAWEQHXSA-N 235.330 3.242 0 30 BGAC CCOc1ccc2[nH]c3c(c2c1)CCC3 39099049 KMJYUGOMIHAOOL-UHFFFAOYSA-N 201.269 3.055 0 30 BGAC Fc1cccc(C(F)(F)Br)c1 113387033 NLPMMAYMXBPOOA-UHFFFAOYSA-N 225.007 3.270 0 30 BGAC CCC(=O)[C@H](C)C(=O)[C@H](C)CC=C(C)C 31372549 IJGCQHHZHDMDOD-MNOVXSKESA-N 210.317 3.163 0 30 BGAC Oc1ccccc1OCc1ccccc1F 36896851 HQOGBZVFXOGURV-UHFFFAOYSA-N 218.227 3.110 0 30 BGAC in-vitro CCc1c2n(c3ccc(C)cc13)CCN[C@H]2C 5529322 NBEWIUGRGMDDCU-NSHDSACASA-N 228.339 3.176 0 30 BGAC CCOC(=O)c1cc2cccc(CC)c2nc1C 32099663 KVVVRICGINAPNV-UHFFFAOYSA-N 243.306 3.282 0 30 BGAC Oc1ccc(-c2ccc(O)c(F)c2)cc1F 32153068 OXGQXNQNMPUWNP-UHFFFAOYSA-N 222.190 3.043 0 30 BGAC CN(Cc1ccccc1)C(=O)OC(C)(C)C 34563867 LPXIOYIHXNPBCQ-UHFFFAOYSA-N 221.300 3.054 0 30 BGAC Cc1ccc(C[C@@H]2Cc3ccccc3[C@@H]2N)cc1 43647765 AGHOFAOQAXOGHB-NVXWUHKLSA-N 237.346 3.410 0 30 BGAC O=Cc1cccc(-c2nc3ccccc3[nH]2)c1 90669359 MPDAOJPPIOVYAQ-UHFFFAOYSA-N 222.247 3.042 0 30 BGAC CCON[C@@H](C)c1cccc(Br)c1 133787666 NVJHHSGLLVDZSG-QMMMGPOBSA-N 244.132 3.051 0 30 BGAC COc1ccccc1[C@@H](N)c1ccc(Cl)cc1 19414282 RSMQTZSHUGQIDP-AWEZNQCLSA-N 247.725 3.397 0 30 BGAC CCOP(=O)(OCC)c1ccc(C)cc1C 21986974 GXGVNACBXUBUIE-UHFFFAOYSA-N 242.255 3.195 0 30 BGAC C[C@@H](NCC(F)(F)F)c1ccc(F)cc1 19505445 HNOYRSXIJOHWMC-SSDOTTSWSA-N 221.197 3.039 0 30 BGAC CSC(F)(F)C(=O)C1CCCCC1 36467219 JUVZFIGVMSGOAN-UHFFFAOYSA-N 208.273 3.092 0 30 BGAC C=C(OC)c1ccccc1Br 95934694 CZYXSXQFIDQJBM-UHFFFAOYSA-N 213.074 3.066 0 30 BGAC CCc1cc(F)ccc1Br 113567679 CJFDAIJZICZYEB-UHFFFAOYSA-N 203.054 3.151 0 30 BGAC Fc1ccc(C2=CN3CCC2CC3)c(F)c1 521399162 GFSSSOPOQZCBMQ-UHFFFAOYSA-N 221.250 3.031 0 30 BGAC COc1ccc([C@H]2C[C@H](C)CN2)c(Cl)c1 3704962 XHEFECWUYHIJGJ-QPUJVOFHSA-N 225.719 3.019 0 30 BGAC FC(F)c1c(Br)ccnc1Cl 238570877 UDMRJVJGFKVJIJ-UHFFFAOYSA-N 242.450 3.435 0 30 BGAC C[C@H]1Oc2ccc(Br)cc2[C@H]1C 1535538968 SRFPLWAUHXFLAY-NKWVEPMBSA-N 227.101 3.334 0 30 BGAC CCCCC[C@H]1CC(Cl)(Cl)C(=O)O1 5821033 CWLQYNYPWWUCTQ-ZETCQYMHSA-N 225.115 3.056 0 30 BGAC Oc1ccc(C[C@H]2NCCC3=C2CCCC3)cc1 34318981 FLPQWEDKJCCQKB-MRXNPFEDSA-N 243.350 3.167 0 30 BGAC C[C@H]1CSC(SCCC=C(F)F)=N1 35855314 CSOHTACSBLXJSZ-LURJTMIESA-N 223.313 3.381 0 30 BGAC COc1cccc([C@@H](N)C2CCCCC2)c1 37465996 MJDVLXWUVJECOQ-AWEZNQCLSA-N 219.328 3.275 0 30 BGAC C[C@@H](CC(=O)O)c1cccc(OC(F)(F)F)c1 130783958 UTTRNFDDZUUHRK-ZETCQYMHSA-N 248.200 3.163 0 30 BGAC Clc1cnc(Br)cc1C1CC1 253388073 BAQYBXBSBUNXTF-UHFFFAOYSA-N 232.508 3.375 0 30 BGAC Cc1cc(Cl)c2nc(C)cc(N)c2c1 32099440 AYANOFUQUNPWCS-UHFFFAOYSA-N 206.676 3.087 0 30 BGAC FC(F)(F)c1cc(Cl)c2nsnc2c1 71508 LRXUJWQJCUIVBG-UHFFFAOYSA-N 238.621 3.364 0 30 BGAC Nc1ccc(-c2nc3ccccc3s2)cc1N 3888805 ICSPQPFVCIHHSE-UHFFFAOYSA-N 241.319 3.128 0 30 BGAC in-vitro CCN1CC=C(c2ccccc2C)[C@H](C)C1 39101814 MRJMMNLYZHMTMG-CYBMUJFWSA-N 215.340 3.350 0 30 BGAC O=C1CC(c2cccc(-c3ccncc3)c2)C1 1535184731 IOZKELANWJXIGR-UHFFFAOYSA-N 223.275 3.195 0 30 BGAC Cc1ccc(N2CC[C@H](C)C2=O)cc1Cl 2035746 IDCUDPFNBCHCDL-VIFPVBQESA-N 223.703 3.021 0 30 BGAC COc1cccc(OCc2ccccc2)c1 6019060 RWYJUAVONVYHPV-UHFFFAOYSA-N 214.264 3.274 0 30 BGAC Nc1csc(-c2cccc(Cl)c2)n1 77588344 UNEXJCJBOQYSJT-UHFFFAOYSA-N 210.689 3.046 0 30 BGAC OCC=C(c1ccccc1)c1ccccc1 38338069 VDZJHCQPPWSRFX-UHFFFAOYSA-N 210.276 3.111 0 30 BGAC C[C@@H]1CC[C@@]2(O)[C@@H]1[C@H]1[C@@H](CC[C@H]2C)C1(C)C 238773031 QWRTXOOFEHOROQ-LREAXHOUSA-N 222.372 3.466 0 30 BGAC biogenic Cc1ccc(C)c(Nc2nnc(S)s2)c1 98512 AIGPKCSIHWWCBX-UHFFFAOYSA-N 237.353 3.187 0 30 BGAC C=C(NCc1cccnc1)c1ccc(Cl)cc1 145279 RPSYQXWYRQFUHL-UHFFFAOYSA-N 244.725 3.496 0 30 BGAC CCc1nnc2cc(C)c3cc(C)ccc3n12 38272204 XAZGBAIYIPCHGK-UHFFFAOYSA-N 225.295 3.062 0 30 BGAC COC(=Nc1cccnc1)c1ccc(Cl)cc1 254493742 UZZKTVVROLULQY-UHFFFAOYSA-N 246.697 3.460 0 30 BGAC CC1=CCC[C@H](C(=O)CC(=O)CC(C)C)C1 5114586 QASVIWADBJDQAA-LBPRGKRZSA-N 222.328 3.307 0 30 BGAC S=C1CCc2cc(Br)ccc2N1 95751893 UBSBGKHZXQTNCJ-UHFFFAOYSA-N 242.141 3.135 0 30 BGAC Clc1cc2c3c(cccc3c1)CNC2 238581395 BSDOTTZQGYQPBB-UHFFFAOYSA-N 203.672 3.096 0 30 BGAC Fc1c([C@H]2CCCN2)cccc1C(F)(F)F 72202525 QGOGJELICIXMNC-SECBINFHSA-N 233.208 3.269 0 30 BGAC CC(C)C[C@@H](C[C@H](C)CC(C)C)OCCO 1850301 VKKFWRYCMZBXIG-KGLIPLIRSA-N 230.392 3.482 0 30 BGAC CCOC(=O)C[C@@H]1C[C@@H](C)CC(C)(C)C1 5855775 IETOGGAMSCXJPG-MNOVXSKESA-N 212.333 3.402 0 30 BGAC Cc1ccc(F)cc1CNCc1cccs1 62665618 ABXRMTQBBRAACB-UHFFFAOYSA-N 235.327 3.485 0 30 BGAC C/C(=C\c1ccccc1)C(=O)N1CCCC[C@H]1C 6470982 HVBCSEFUAPAVLB-XTZCOPOCSA-N 243.350 3.491 0 30 BGAC N[C@H](c1ccccc1)c1nc2ccccc2s1 55359194 LCUXOKKXLIBQKQ-CYBMUJFWSA-N 240.331 3.344 0 30 BGAC Clc1cc(Br)c2c(c1)NCCC2 216587904 IBLOHCCTDNVSTM-UHFFFAOYSA-N 246.535 3.461 0 30 BGAC C[C@@H]1CN[C@@H](c2cccc(Br)c2)C1 3704315 GBTNDEYFOVMNNI-GZMMTYOYSA-N 240.144 3.120 0 30 BGAC O=c1oc(-c2c(Cl)cccc2Cl)ns1 76412 CJDRYRFFPJNNNO-UHFFFAOYSA-N 248.090 3.070 0 30 BGAC O=C(O)c1ccccc1COc1ccc(F)cc1 11961341 IWCUTFHQTWLMDK-UHFFFAOYSA-N 246.237 3.103 0 30 BGAC Cc1ccccc1C(=O)Nc1csc(C=O)c1 39072985 JFHNOWWOFHHHIB-UHFFFAOYSA-N 245.303 3.121 0 30 BGAC Oc1ccc2c(c1Br)CCCC2 114270844 XNPHONZZCGCBTE-UHFFFAOYSA-N 227.101 3.034 0 30 BGAC Fc1c(Br)cc(F)c2[nH]ccc12 204796430 ZSKUJKDBKPEJPF-UHFFFAOYSA-N 232.027 3.209 0 30 BGAC C[C@@H]1c2ccsc2CCN1C(=O)c1ccco1 143577 FTWUTWQPGYQDDD-SECBINFHSA-N 247.319 3.101 0 30 BGAC CN1CC[C@](CC(C)(C)C)(c2cccc(O)c2)C1 3604822 KKDBMZZXJQGCGF-MRXNPFEDSA-N 247.382 3.402 0 30 BGAC CC(C)c1ccc(C[C@@H](C)C2OCCO2)cc1 5761598 GOWQWVLKPNPEIG-GFCCVEGCSA-N 234.339 3.362 0 30 BGAC CCCCC[C@@H]1CC(Cl)(Cl)C(=O)O1 5820908 CWLQYNYPWWUCTQ-SSDOTTSWSA-N 225.115 3.056 0 30 BGAC Cc1cc(=O)c2cc(Cl)c(Cl)cc2[nH]1 32099515 XZAAGMJDSBHAKQ-UHFFFAOYSA-N 228.078 3.143 0 30 BGAC Nc1cccc2cc(C(F)(F)F)ccc12 39214280 NDEGLSQZGJIGQG-UHFFFAOYSA-N 211.186 3.441 0 30 BGAC IC1=CCCCCC1 142740956 PRMDENQPCAFQSZ-UHFFFAOYSA-N 222.069 3.269 0 30 BGAC O=C(O)C1(Nc2cccc(F)c2)CCCCC1 2559567 VMFBOPOKTDDYPR-UHFFFAOYSA-N 237.274 3.025 0 30 BGAC CCOC(=O)CCc1ccc2ccccc2c1 34206837 BXSIHFSJIKHCNZ-UHFFFAOYSA-N 228.291 3.336 0 30 BGAC CC(C)CC(=O)O[C@@H]1CCC=CCCC1 38646117 NOCIMGBKIKPXQV-GFCCVEGCSA-N 210.317 3.465 0 30 BGAC Fc1cccc(-n2nccc2-c2nccs2)c1 72190508 CTVOJDBGYNGAEU-UHFFFAOYSA-N 245.282 3.135 0 30 BGAC Cc1c(Br)cc(Cl)cc1C(=O)O 168981098 VXQHVUGUBRYXJJ-UHFFFAOYSA-N 249.491 3.109 0 30 BGAC COc1ccc(Oc2ccccc2OC)cc1 88398 IWPMJLHVGKZTNY-UHFFFAOYSA-N 230.263 3.496 0 30 BGAC CCN(CC)C(Cl)=C(Cl)Cl 1845826 DVSJBCFGNHBBKG-UHFFFAOYSA-N 202.512 3.171 0 30 BGAC Cc1cccc(-c2nc3ccccc3o2)n1 32297675 AFEQKTSLKHQAKK-UHFFFAOYSA-N 210.236 3.198 0 30 BGAC Cc1ccc(C[C@H]2Cc3ccccc3[C@@H]2N)cc1 43647766 AGHOFAOQAXOGHB-DOTOQJQBSA-N 237.346 3.410 0 30 BGAC Cc1ccsc1CNC(=O)Nc1ccccc1 147827 BGORXNFBNSPREZ-UHFFFAOYSA-N 246.335 3.378 0 30 BGAC C[C@H](O)c1cc(F)c(Cl)cc1Cl 21952759 MNZGIFONSZRANH-BYPYZUCNSA-N 209.047 3.186 0 30 BGAC CC(F)(F)C(=O)c1cccc(Br)c1 575494001 SYWXEMHOUIOQQZ-UHFFFAOYSA-N 249.054 3.287 0 30 BGAC CCOC(=O)C[C@H]1C[C@@H](C)CC(C)(C)C1 5855929 IETOGGAMSCXJPG-GHMZBOCLSA-N 212.333 3.402 0 30 BGAC CC(C)C(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 256358331 AOQXHDOGCZXFEV-NAWOPXAZSA-N 222.328 3.010 0 30 BGAC Cc1cc(CN2C[C@H](C)C[C@@H](C)C2)cc(C)c1O 166606 MHNMNWZBRZMGEJ-VXGBXAGGSA-N 247.382 3.487 0 30 BGAC N[C@@H]1CC2(CCCC2)Oc2ccc(Cl)cc21 11730133 QXAJODYLQZMLAF-LLVKDONJSA-N 237.730 3.435 0 30 BGAC N[C@@H]1CCCc2cc(C(F)(F)F)ccc21 221811680 IPWBGIQKDHWQNE-SNVBAGLBSA-N 215.218 3.042 0 30 BGAC Fc1nc2ccc(Br)cc2s1 238553071 RTTFSLVSHXZVDY-UHFFFAOYSA-N 232.077 3.198 0 30 BGAC Cc1cccnc1NCc1cnc(Cl)s1 203418786 FPKKPPXMUGIKKC-UHFFFAOYSA-N 239.731 3.112 0 30 BGAC Cc1cccc(NC(=O)Nc2cccs2)n1 153950 AYUAKGBLUWCWIV-UHFFFAOYSA-N 233.296 3.096 0 30 BGAC CNc1cc(Br)ccc1Cl 61691456 WRMJNLGRYJFKEK-UHFFFAOYSA-N 220.497 3.144 0 30 BGAC c1cc([C@@H]2N=N[C@@H](c3ccncc3)S2)ccn1 31983024 USFUGZPSALNPPL-VXGBXAGGSA-N 242.307 3.373 0 30 BGAC c1csc(-c2scc3c2OCCO3)c1 34571491 NYZAOHBPTKJUBI-UHFFFAOYSA-N 224.306 3.248 0 30 BGAC CCCCc1ccc(-c2cnc[nH]2)cc1 41210353 KTGSHZDPPJUWMS-UHFFFAOYSA-N 200.285 3.419 0 30 BGAC O=C(NC=Cc1ccco1)OCc1ccccc1 2265233869 VBOUZHOUJCXUAA-UHFFFAOYSA-N 243.262 3.177 0 30 BGAC CCCC1=Cc2cc3c(cc2[C@H]1N(C)C)OCO3 4414 FFFVTTBAJGMAEI-HNNXBMFYSA-N 245.322 3.215 0 30 BGAC COC(=O)[C@H]1CC[C@H]2C(=CCCC2(C)C)C1 197720847 BBLPOKYPRGVQJI-RYUDHWBXSA-N 222.328 3.322 0 30 BGAC Cc1ccc(-c2nnc(-c3cc(C)on3)o2)cc1 121465 HHSHXARIIFCBIH-UHFFFAOYSA-N 241.250 3.008 0 30 BGAC Nc1cc(C(F)(F)F)c(F)cc1Cl 199213207 WAHMPPLIGCOKGX-UHFFFAOYSA-N 213.561 3.080 0 30 BGAC COc1c(Cl)cc(Cl)c(O)c1Cl 14769778 CKMBXEUDRVYVLB-UHFFFAOYSA-N 227.474 3.361 0 30 BGAC biogenic COc1cccc2[nH]cc(CCN(C)C(C)C)c12 22001979 BJIWLHLNPTWSGD-UHFFFAOYSA-N 246.354 3.059 0 30 BGAC CCCCCC(=O)Oc1ccc(C)cc1 31361811 CUKVJQWRXQTFRF-UHFFFAOYSA-N 206.285 3.481 0 30 BGAC C[C@]12c3ccccc3C[C@H](c3ccccc31)N2O 39245791 SOZAUWGJIRNSOQ-CVEARBPZSA-N 237.302 3.252 0 30 BGAC NC[C@@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12 2265340023 UWARBRXWIXCVNO-MZPVMMEZSA-N 235.330 3.242 0 30 BGAC Cc1[nH]c(-c2ccccc2)c(N)c1C(=O)C(C)C 1593 UMSWVMUFXHQAPJ-UHFFFAOYSA-N 242.322 3.411 0 30 BGAC in-man N[C@@H](c1ccccc1)c1cccc(OC(F)F)c1 36892195 WMSPWBYQVLEFCD-ZDUSSCGKSA-N 249.260 3.336 0 30 BGAC CC[C@H](C)Oc1ccc2nc(N)sc2c1 45237658 RUIDVZJNQVPPNA-ZETCQYMHSA-N 222.313 3.056 0 30 BGAC C[C@]1(c2cc(Br)cs2)CCO1 222941137 NFLLBXIUZQAIEV-MRVPVSSYSA-N 233.130 3.146 0 30 BGAC CCCn1ccc2nc(Cl)nc(Cl)c21 1565503784 ZGCUUMKXSWAGCA-UHFFFAOYSA-N 230.098 3.148 0 30 BGAC CCOC(=O)[C@]1(c2ccccc2)C[C@H]2C=C[C@H]1C2 100405185 OTAUMCQINVLSGE-NOLJZWGESA-N 242.318 3.084 0 30 BGAC Fc1ccc2sc(-c3ccncc3)nc2c1 223727689 CSJHWYILZITNBI-UHFFFAOYSA-N 230.267 3.497 0 30 BGAC O=C(c1ccccc1)n1cnc(-c2ccccc2)c1 22000989 DEFRPKSDBUGDFP-UHFFFAOYSA-N 248.285 3.239 0 30 BGAC CCO/C1=C/CCOc2ccccc2CC1 39100364 QDZYEPSZSVBVTR-NTUHNPAUSA-N 218.296 3.322 0 30 BGAC C[Si](C)(C)c1cc(Br)cs1 263617723 PHSJATTVQJWOPL-UHFFFAOYSA-N 235.222 3.056 0 30 BGAC in-vitro CC(C)CCC1(C)OCC(C)(C)CO1 5440772 KJWBXOPQYZIDPU-UHFFFAOYSA-N 200.322 3.212 0 30 BGAC COc1ccc(F)c([Si](C)(C)C)c1Cl 198040518 YVQZKTRPUMDUFQ-UHFFFAOYSA-N 232.758 3.033 0 30 BGAC Cc1coc(=O)n1-c1ccc(Cl)c(Cl)c1 4335943 JRHNRDLUJSDWKT-UHFFFAOYSA-N 244.077 3.046 0 30 BGAC CCN[C@@H](C)C(=O)c1ccc2sccc2c1 707988082 OZTBWQYMGDZCTF-VIFPVBQESA-N 233.336 3.082 0 30 BGAC N[C@H](Cc1ccccc1)c1nc2ccccc2o1 34939385 GWKGYASZSOICTO-GFCCVEGCSA-N 238.290 3.070 0 30 BGAC COC(=O)[C@@H](C)CCc1cc(C)ccc1C 141693218 CBXSIOGUXFIPKP-LBPRGKRZSA-N 220.312 3.045 0 30 BGAC Cc1cc(O)cc(C)c1NC(=O)OC(C)(C)C 199539952 XNWTWTPFHRLTLZ-UHFFFAOYSA-N 237.299 3.356 0 30 BGAC CCC[C@H](O)CO[C@@H]1[C@H](C)CCCC1(C)C 38643758 MVJUTJROMROTCV-FRRDWIJNSA-N 228.376 3.379 0 30 BGAC CCOCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 38653048 DXGZIMYAPNIRHS-JHJVBQTASA-N 242.359 3.027 0 30 BGAC in-man Cc1cc(Cl)ccc1N[C@H]1CCO[C@@H]1C 96034025 GTYTVFWCYRIHFR-SKDRFNHKSA-N 225.719 3.238 0 30 BGAC in-vitro C=C[C@@]12CC[C@@H](C[C@H]1C(=O)C(F)(F)F)C2 396138959 HIFRNSOTWUWKJL-NRPADANISA-N 218.218 3.110 0 30 BGAC CC(C)c1noc2nc(C(C)(C)C)ncc12 1996419 RDDMWSDWKDYTNW-UHFFFAOYSA-N 219.288 3.039 0 30 BGAC COC(COCC[C@@H](C)CCC=C(C)C)OC 6020497 NVDQZWFNNNAZNK-ZDUSSCGKSA-N 244.375 3.395 0 30 BGAC c1ccc([C@@H](Cc2c[nH]cn2)c2cccnc2)cc1 11686824 FNTVGFWNSZPDQN-MRXNPFEDSA-N 249.317 3.179 0 30 BGAC CN(C(=O)OC(C)(C)C)c1cccs1 98181462 UXZGDYYNNFQQSH-UHFFFAOYSA-N 213.302 3.119 0 30 BGAC COC(F)(F)c1ccc(Br)cc1 116982683 XACPVAIECFJINJ-UHFFFAOYSA-N 237.043 3.145 0 30 BGAC CCC1(CC)CCN1Cc1ccccc1 238790271 OHKKQEFSOHKXDR-UHFFFAOYSA-N 203.329 3.451 0 30 BGAC CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccco1 4343327 ZYCVQMOBEKXSPE-PSOPSSQASA-N 247.338 3.224 0 30 BGAC CN(C)C=CC(=O)c1ccc2ccccc2c1 12340067 IUVYDBZSZDZCMG-UHFFFAOYSA-N 225.291 3.098 0 30 BGAC Brc1occc1-c1cccnc1 72191929 XCMNMGUMZMKHFY-UHFFFAOYSA-N 224.057 3.104 0 30 BGAC CCC1(CC)CCN(c2ccc(C(=O)O)cc2)C1 94803881 QANBLEWCONRXHI-UHFFFAOYSA-N 247.338 3.401 0 30 BGAC CC(C)=CC[C@@H](C)C(=O)[C@H](C)C(=O)C(C)C 31374178 VNEFXHWAHYWLHU-VXGBXAGGSA-N 224.344 3.409 0 30 BGAC COc1ccc2ccc(C(C)=O)cc2c1 22004483 SOWWMGCWNOFKST-UHFFFAOYSA-N 200.237 3.051 0 30 BGAC Cc1cc(Cl)nc(N(C)c2ccccc2)n1 39617061 VSLQXADGAKIBPO-UHFFFAOYSA-N 233.702 3.206 0 30 BGAC COc1ccccc1Nc1cccnc1C 299805505 QUTHVEZRAURWQB-UHFFFAOYSA-N 214.268 3.142 0 30 BGAC COc1c(C)cc(Cl)cc1[C@H]1C[C@H](C)CN1 3705094 KXDRHQNQKYWVIL-QPUJVOFHSA-N 239.746 3.328 0 30 BGAC OCc1ccccc1SCc1ccccc1 5773880 JSUMKLFZCNFVRS-UHFFFAOYSA-N 230.332 3.471 0 30 BGAC in-vitro CC[C@@H](C)Oc1ccc2nc(N)sc2c1 45237657 RUIDVZJNQVPPNA-SSDOTTSWSA-N 222.313 3.056 0 30 BGAC CC(C)(C)[C@H]1CCCC[C@H]1OCCCCO 90156318 GFVWSUIPAJYAEG-QWHCGFSZSA-N 228.376 3.380 0 30 BGAC C[C@@]1(c2cc(Br)cs2)CCO1 222941211 NFLLBXIUZQAIEV-QMMMGPOBSA-N 233.130 3.146 0 30 BGAC Cc1ccnc(SCCC(F)=C(F)F)n1 5783240 NKPJVIJBXNJMEM-UHFFFAOYSA-N 234.246 3.345 0 30 BGAC CC1(C)OCc2cc(Br)ccc21 144649253 QVNAEBWABGTMPA-UHFFFAOYSA-N 227.101 3.214 0 30 BGAC CC(F)(F)c1ncc(Br)s1 216524197 KSPVWVQUKNKFNS-UHFFFAOYSA-N 228.061 3.017 0 30 BGAC O=C1c2ccccc2CCCCC1(F)F 1535641181 XQSPPRASTQCHFZ-UHFFFAOYSA-N 210.223 3.231 0 30 BGAC CCCCn1c(C(C)(C)CN)nc2ccccc21 2265384604 YQXUEHRCZWBPBS-UHFFFAOYSA-N 245.370 3.073 0 30 BGAC C/C=C(\C)c1nnc(NCC(C)(C)C)s1 166520 RESBFQKEGBCBFW-SOFGYWHQSA-N 225.361 3.419 0 30 BGAC CCC(=O)O[C@@H]1CC[C@H]2CCCC[C@H]2C1 256081465 OZTDQTXYXZFKJA-GRYCIOLGSA-N 210.317 3.299 0 30 BGAC CC1(C)COP(=O)(Cc2ccccc2)OC1 5454616 QULASSAQFUJMIP-UHFFFAOYSA-N 240.239 3.453 0 30 BGAC Cc1ccc(-c2cc(=O)c3cccnc3o2)cc1 44138836 LBCSJDUCWJJRDO-UHFFFAOYSA-N 237.258 3.163 0 30 BGAC CCC[C@H]1C[C@]1(N)c1ccc(Cl)cc1 86204940 KCXKNYHLEXPQGX-JQWIXIFHSA-N 209.720 3.314 0 30 BGAC in-vitro CC(C)C(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 256358338 AOQXHDOGCZXFEV-RXGFPQBGSA-N 222.328 3.010 0 30 BGAC CCCc1cc(=O)c2cc(CC)ccc2[nH]1 32099909 SKKXVGBBZMLZIS-UHFFFAOYSA-N 215.296 3.043 0 30 BGAC Oc1ccc2c(F)c(F)c(F)c(F)c2c1 147346467 VXJJHZZBDYCEEP-UHFFFAOYSA-N 216.133 3.102 0 30 BGAC Clc1cnccc1NCc1ccccc1 71254547 IOLZPDKLYGBZEG-UHFFFAOYSA-N 218.687 3.347 0 30 BGAC Fc1ccc(-n2nccc2-c2nccs2)cc1 72190509 ZMRHBQKIEULOKT-UHFFFAOYSA-N 245.282 3.135 0 30 BGAC CCc1cc(Br)cc(CC)c1O 82349586 JFCRPCJEBIFQTE-UHFFFAOYSA-N 229.117 3.280 0 30 BGAC CC(C)(C)C(=O)CCc1ccccc1F 36683732 RIFAVEIZJUVNRK-UHFFFAOYSA-N 208.276 3.374 0 30 BGAC c1ccc(N2C[C@@H]3CCc4ccccc4C3=N2)cc1 4362104 AZVVFDRHHIKULU-AWEZNQCLSA-N 248.329 3.473 0 30 BGAC CCOc1c(C)cc([C@@H](N)C2CC2)cc1C 3739249 OEAFIYXDWCNJOT-ZDUSSCGKSA-N 219.328 3.112 0 30 BGAC CC(C)CNC(=O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 33606364 ITJYYFZIWYPAGQ-MGPQQGTHSA-N 239.403 3.467 0 30 BGAC CC(C)Oc1ccc([C@@H]2CCC[C@H]2N)cc1 55265154 OGLPMUZEQSBRQN-UONOGXRCSA-N 219.328 3.069 0 30 BGAC in-vitro CN(C(=N)c1ccccc1)c1ccccc1 1617799 BKJFKLRVGOPJDG-UHFFFAOYSA-N 210.280 3.148 0 30 BGAC CC(C)(C)c1ccc([C@H](O)C2CC2)cc1 32010331 MWCIRDOGSTYYAM-CYBMUJFWSA-N 204.313 3.428 0 30 BGAC COC(=O)c1c(C)oc(C)c1-c1ccc(F)cc1 40435062 DUDWKWNKWPSPSN-UHFFFAOYSA-N 248.253 3.489 0 30 BGAC C[C@]1(Cc2ccccc2Cl)CCCN1 85698334 OYGVNYLYBTYCQK-GFCCVEGCSA-N 209.720 3.025 0 30 BGAC CC(=O)[C@H](C)[C@H](O)C[C@@H](C)CCC=C(C)C 6020505 DBYVTQFXXWPQMN-SGMGOOAPSA-N 226.360 3.345 0 30 BGAC Cc1cc(C)c2c3c([nH]c2n1)CCCC3 34500706 ZLWQHIQNOCASNW-UHFFFAOYSA-N 200.285 3.059 0 30 BGAC CC(=O)c1ccc(SC(F)F)cc1 68593735 PJZYCTROGSSATA-UHFFFAOYSA-N 202.225 3.204 0 30 BGAC in-vitro Cc1cc(N)cc(-c2ccccc2F)c1 232054835 HPSAFBPTYHFDDZ-UHFFFAOYSA-N 201.244 3.383 0 30 BGAC CC(C)C(=O)OC[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 256334943 XUTGZCOUWNUKQS-ODXJTPSBSA-N 236.355 3.258 0 30 BGAC Cc1ccc(C=Cc2cccc[n+]2C)c(C)c1 2265279672 QKQZYJUUBQROMS-UHFFFAOYSA-N 224.327 3.298 0 30 BGAC CC(C)=CC(=O)C[C@](C)(O)[C@@H]1CC=C(C)CC1 14444300 WDXJULFVOJUQJU-HIFRSBDPSA-N 236.355 3.409 0 30 BGAC biogenic Oc1ccc(SCc2ccccc2)nc1 238728389 LGXBKLQMECNMJA-UHFFFAOYSA-N 217.293 3.080 0 30 BGAC Cc1nc2ccc(C(F)(F)F)cc2nc1C 71522 QGUZEEUURVDTRV-UHFFFAOYSA-N 226.201 3.265 0 30 BGAC COC(=O)C1(c2ccccc2)CCCCC1 9280730 SGCPKFJYODXFOZ-UHFFFAOYSA-N 218.296 3.062 0 30 BGAC CC(C)(C)C(=O)Cc1ccc(Cl)cc1 21993487 OGJSXKLSNLMPCL-UHFFFAOYSA-N 210.704 3.498 0 30 BGAC O=C(Cc1ccccc1Cl)c1ccoc1 38125449 WHQQFZOJYYSEQT-UHFFFAOYSA-N 220.655 3.358 0 30 BGAC COc1cc(C2CC2)ccc1Br 72193344 BKHSINCNNLGUMK-UHFFFAOYSA-N 227.101 3.335 0 30 BGAC O=Cc1c(Cl)ccc(F)c1Br 82329933 JBCMRZAMPZKYLM-UHFFFAOYSA-N 237.455 3.054 0 30 BGAC CSc1cc(NC(=O)OC(C)(C)C)ccn1 96024852 XWMLWQOLIMZXJD-UHFFFAOYSA-N 240.328 3.151 0 30 BGAC S=c1[nH]c2cnc(Cl)cc2s1 200557484 IYZZEZJBZYCWRG-UHFFFAOYSA-N 202.691 3.007 0 30 BGAC CCC(=O)O[C@@H]1CC(=C(C)C)CC[C@H]1C 5768336 BJSRPZMUHWIMMD-ZYHUDNBSSA-N 210.317 3.465 0 30 BGAC OC[C@]12CCCc3cccc(c31)-c1ccccc12 38611976 REEDTDAAIXYAOV-KRWDZBQOSA-N 236.314 3.282 0 30 BGAC Fc1ccc(-n2nccc2-c2cccnc2)cc1 72190562 WFJAOQCZUKIROW-UHFFFAOYSA-N 239.253 3.073 0 30 BGAC CCOC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C 56512 QPTWKDNRYCGMJM-HTRCEHHLSA-N 237.126 3.141 0 30 BGAC CC1=CC(=O)O[C@]2(C[C@@H](C)CC[C@H]2C(C)C)O1 32135990 WEUGLSGCWUMGED-JKOKRWQUSA-N 238.327 3.252 0 30 BGAC C1=Nc2cc3scnc3cc2SC1 45238055 KIBVUYYZAYQRAH-UHFFFAOYSA-N 206.295 3.104 0 30 BGAC CC(=O)OCCCCCCC(=O)CC(C)C 223736364 FGBGPLUPAFAKDI-UHFFFAOYSA-N 228.332 3.115 0 30 BGAC O=C1CCc2cc(Cl)cc(Br)c21 238531949 SXDIYHHNWSMCMD-UHFFFAOYSA-N 245.503 3.231 0 30 BGAC CC(C)=CC[C@H](C)C(=O)[C@@H](C)C(=O)C(C)C 31374173 VNEFXHWAHYWLHU-RYUDHWBXSA-N 224.344 3.409 0 30 BGAC CCC[C@H](C)Nc1nc(CC)cnc1CC 39102309 YMDKLQPZSZMZQU-JTQLQIEISA-N 221.348 3.202 0 30 BGAC CC(C)(C)[C@]1(O)C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 250703476 OVTMMWBQALGBLP-FGPLHTHASA-N 208.345 3.220 0 30 BGAC CC[C@@H]1CCN[C@@H]1c1cc(C)cc(C)c1 3733255 LPYYSLCBWFJMBV-OCCSQVGLSA-N 203.329 3.364 0 30 BGAC Clc1cccc(-c2nnc(-c3ccno3)o2)c1 78496 TXSBBJQEYCKWNU-UHFFFAOYSA-N 247.641 3.045 0 30 BGAC CCCc1cc(=O)c2cccc(CC)c2[nH]1 32099910 WSKVYQCYWIBUCH-UHFFFAOYSA-N 215.296 3.043 0 30 BGAC CNc1cccc(-c2csc(C)n2)c1 62796816 FYJKADIDHIYTMQ-UHFFFAOYSA-N 204.298 3.160 0 30 BGAC Nc1nc2ccc3sc(Cl)nc3c2s1 85554862 JEELEXFZNOKNPR-UHFFFAOYSA-N 241.728 3.142 0 30 BGAC C[Si](C)(C)C(F)(F)c1cccc(N)c1 200055487 BUIJCBOSNIIPTB-UHFFFAOYSA-N 215.319 3.238 0 30 BGAC CCSc1nc(C)c([C@H](CC)C(=O)O)s1 669371719 TULFXUDKRQAMKW-ZETCQYMHSA-N 245.369 3.142 0 30 BGAC CC(C)Cn1ncc2c(Cl)[nH]c3nccc-3c21 953000039 OZZZFTMATJOJFS-UHFFFAOYSA-N 248.717 3.174 0 30 BGAC CCCO[P@@]1(=O)COc2ccccc2O1 6274204 DZESKJKXULIOQK-HNNXBMFYSA-N 228.184 3.035 0 30 BGAC COc1cc(N)c(Cl)cc1Nc1ccccn1 33609427 YTXHHNWAQVDITA-UHFFFAOYSA-N 249.701 3.069 0 30 BGAC O=C1CCCC[C@H]1Sc1ccc(F)cc1 35181545 PXGULRCPZMXZAE-GFCCVEGCSA-N 224.300 3.430 0 30 BGAC Cc1c(Br)cc(Cl)cc1C=O 263620150 AEUXWUQSTDHREU-UHFFFAOYSA-N 233.492 3.223 0 30 BGAC CN[C@H](c1cccc(Cl)c1)c1ccccn1 44568772 NORGYAXAFIIMRW-CYBMUJFWSA-N 232.714 3.044 0 30 BGAC CCc1c[nH]c2cc(Br)ccc12 224536108 ANRGLSVKOGXYMB-UHFFFAOYSA-N 224.101 3.493 0 30 BGAC CCCCOC(=O)/C=C/c1ccc(C)cc1 21995802 HSZFATWQHNKARJ-MDZDMXLPSA-N 218.296 3.352 0 30 BGAC CCOC(=O)c1ccc(F)c(C(C)C)c1 32914694 BBNAAJVIWBRMAY-UHFFFAOYSA-N 210.248 3.126 0 30 BGAC Nc1cccc(Cl)c1SCC(F)F 37756097 BNCQGWMLWMLWEN-UHFFFAOYSA-N 223.675 3.279 0 30 BGAC in-vitro CCO[C@@H]1C[C@H](C)Nc2cc(C)ccc21 39099364 ICLZDDHGBWPBBW-GXFFZTMASA-N 205.301 3.277 0 30 BGAC C[C@H]1c2ccsc2CCN1C(=O)c1ccco1 143574 FTWUTWQPGYQDDD-VIFPVBQESA-N 247.319 3.101 0 30 BGAC Cc1ccc2nc(C)c3c(c2c1)SCC3 158971 LCTYPILVQHNWPM-UHFFFAOYSA-N 215.321 3.500 0 30 BGAC CC[C@@H](C)C(=O)OCc1ccc(C)cc1 33637504 OUFFFGFYTMZJHK-LLVKDONJSA-N 206.285 3.084 0 30 BGAC C1=C2CCC3=CCC4=NSN=C(C1)C4=C23 96334855 UCQBNGASMOURAZ-UHFFFAOYSA-N 214.293 3.196 0 30 BGAC C[C@@H](C(=O)O)c1ccc(C(C)(C)C)cc1 345873 YEUZPPMNBARTOY-SECBINFHSA-N 206.285 3.172 0 30 BGAC Brc1ccc2[nH]c3cnccc3c2c1 5162055 DNUXGDOJLQYUTO-UHFFFAOYSA-N 247.095 3.479 0 30 BGAC biogenic,in-vitro CCc1cc(Cc2ccccc2N)cc(C)c1N 33610800 QAFCDBUOXXLIEE-UHFFFAOYSA-N 240.350 3.313 0 30 BGAC c1ccc(C2=N[C@@H](c3ccccc3)CO2)cc1 40567867 DTQJMAHDNUWGFH-CQSZACIVSA-N 223.275 3.205 0 30 BGAC in-vitro CCCOCCc1ccc(OCC)cc1 35976001 CBNFKSDFSGPSID-UHFFFAOYSA-N 208.301 3.054 0 30 BGAC Cc1ccc2onc(OC(=O)NC(C)(C)C)c2c1 75951 DSHREXXAHLQOGS-UHFFFAOYSA-N 248.282 3.023 0 30 BGAC CC1(C)C[C@](C)(c2ccccc2)CC1=O 196473733 SHZFCSMUTTUMRK-CQSZACIVSA-N 202.297 3.333 0 30 BGAC CCCCC(=O)N(C)C[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C 256766064 OBNUNRDHJJUGLP-RFGFWPKPSA-N 237.387 3.317 0 30 BGAC O[C@H](C=Cc1c[nH]c2ccccc12)C(F)(F)F 2265279262 YGQJAOQHDNLYFN-LLVKDONJSA-N 241.212 3.104 0 30 BGAC COc1cc(C2=CCCCC2)ccc1N 33607229 HWVHXMMUTPERMI-UHFFFAOYSA-N 203.285 3.235 0 30 BGAC Clc1ccc(-c2cnc[nH]2)cc1Cl 198686985 DDQLYDRGTMKLDJ-UHFFFAOYSA-N 213.067 3.384 0 30 BGAC CCC[C@H](O)CO[C@H]1[C@H](C)CCCC1(C)C 38643765 MVJUTJROMROTCV-AGIUHOORSA-N 228.376 3.379 0 30 BGAC CCCCCCC(C)(C)SCCO 33867784 TWOJWLVVIFAAOT-UHFFFAOYSA-N 204.379 3.461 0 30 BGAC NC1(Cc2ccccc2)CCCCCC1 37376640 HZLWBYRZYHSWKZ-UHFFFAOYSA-N 203.329 3.281 0 30 BGAC O[C@@H]1c2ccccc2CCCCC1(F)F 1535645127 VWCAUBIIMCTGHB-LLVKDONJSA-N 212.239 3.082 0 30 BGAC C[C@H]1CCCC[C@H]1C(=O)N1CCCCCC1 1733521 CJLSOGGQZIXSMO-QWHCGFSZSA-N 223.360 3.215 0 30 BGAC O=Cc1ccc2occ(Br)c2c1 90550662 PWQOMNPTXJBYIY-UHFFFAOYSA-N 225.041 3.008 0 30 BGAC in-vitro COc1ccc2cc(C[C@H](C)C(=O)O)ccc2c1 94064818 IEXRXFDCDLEDGZ-JTQLQIEISA-N 244.290 3.112 0 30 BGAC CNCCC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265291694 MVULMKAOOUHSOU-KPWCQOOUSA-N 207.361 3.202 0 30 BGAC CC(C)(C)n1ncc(C(=O)O)c1-c1ccccc1 6771758 SIRDLRVZQORBGV-UHFFFAOYSA-N 244.294 3.003 0 30 BGAC COC(=Cc1cccn1C)c1ccccc1 2265222005 YPQYOWODBFYAMT-UHFFFAOYSA-N 213.280 3.170 0 30 BGAC C[C@@H]1CCCCN1c1ccc2c(c1)CCCN2 84896012 YNIWAAMOJYLGPB-GFCCVEGCSA-N 230.355 3.424 0 30 BGAC CC1(C)CC(=O)C(N=Nc2ccccc2)C(=O)C1 254482190 DPBLLGQBAJCGJW-UHFFFAOYSA-N 244.294 3.097 0 30 BGAC COc1nc2ccc(Br)cc2s1 72204503 NWJQRJRIBQOMCI-UHFFFAOYSA-N 244.113 3.067 0 30 BGAC CC(=O)OC[C@@H]1C[C@@H](C(C)C)CC=C1C 5767163 UJOATSGMIACOJR-STQMWFEESA-N 210.317 3.178 0 30 BGAC Fc1cc(F)cc(Nc2ccc(Cl)nn2)c1 36924932 AYUVRKJEULIGOK-UHFFFAOYSA-N 241.628 3.152 0 30 BGAC CC(C)Oc1ccc([C@H]2CCC[C@@H]2N)cc1 55265152 OGLPMUZEQSBRQN-KGLIPLIRSA-N 219.328 3.069 0 30 BGAC in-vitro CC(=O)C1c2ccccc2-c2ccccc21 85662418 HTKCBQHKADUMRK-UHFFFAOYSA-N 208.260 3.388 0 30 BGAC CSc1nc2ncc(Cl)cc2s1 38861015 JJAFBJJBTOYNTC-UHFFFAOYSA-N 216.718 3.067 0 30 BGAC CNc1cc(Cl)cc(C(F)(F)F)c1 130935095 SIMOTWYIWOKRQT-UHFFFAOYSA-N 209.598 3.401 0 30 BGAC CC(=O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1CC(C)=CC[C@H]21 200782888 QPSUWMIIBURWTP-MEBFFEOJSA-N 204.313 3.204 0 30 BGAC N[C@H](c1ccc(F)c(C(F)(F)F)c1)C1CC1 95682359 XYTFFAHMGICHMX-JTQLQIEISA-N 233.208 3.254 0 30 BGAC Brc1cnc2ccsc2c1 214892109 ZMACQKOSXGDYJJ-UHFFFAOYSA-N 214.087 3.059 0 30 BGAC CC(=O)Oc1ccc(NNc2ccccc2)cc1 129341 AQQHVMGRRIUZPL-UHFFFAOYSA-N 242.278 3.051 0 30 BGAC CCOC(=O)CCCCCC[C@H]1CCCC1=O 2512336 FNXKYPCEPBQWRZ-LBPRGKRZSA-N 240.343 3.259 0 30 BGAC C/C(=C\c1ccccc1)C(=O)N1CCCC[C@@H]1C 6471387 HVBCSEFUAPAVLB-FNDVETGQSA-N 243.350 3.491 0 30 BGAC CC1(C)C=C(c2ccc(C=O)cc2)C(C)(C)N1 39111187 KMPHQAGLGKOUII-UHFFFAOYSA-N 229.323 3.043 0 30 BGAC O=C(Oc1cccc(F)c1)C1CCCCC1 66326794 YDRJRZATXHNIOV-UHFFFAOYSA-N 222.259 3.311 0 30 BGAC COc1ccc([C@@H](N)c2cccc(Cl)c2)cc1 19421772 IWXYQFXMPXWJNF-CQSZACIVSA-N 247.725 3.397 0 30 BGAC CC[C@@H]1C[C@@H]1CCOC(=O)c1ccccc1 39102076 QFZQFRJDJIPGSX-YPMHNXCESA-N 218.296 3.280 0 30 BGAC C[C@@H]1CC[C@]2(C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)O1 256410930 CYMMPGKBOROHLH-IKKURHKOSA-N 206.329 3.380 0 30 BGAC Clc1ccc(CC[C@H]2CCCN2)cc1 41219181 LFIGJTJVGOWSDV-GFCCVEGCSA-N 209.720 3.025 0 30 BGAC N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 55234161 MTTDMGKJIKPRFW-KOLCDFICSA-N 229.245 3.300 0 30 BGAC in-vitro Clc1c(Br)ccc2cnoc12 238558706 JGWSDDXPLLUTFY-UHFFFAOYSA-N 232.464 3.244 0 30 BGAC CCCCC(=O)O[C@@H]1CC[C@@H]2CCC[C@H]21 256081556 SXGFRANIZFQQGA-QJPTWQEYSA-N 210.317 3.299 0 30 BGAC c1cnc2nc(C3CCCCC3)oc2c1 74327486 CBPJONLWFITPKO-UHFFFAOYSA-N 202.257 3.271 0 30 BGAC C[C@H](C(=O)O)[C@@H](C)c1ccc(Cl)cc1 87926228 KAVNSHUXJODQBB-SFYZADRCSA-N 212.676 3.164 0 30 BGAC CC(C)Oc1cc(Cl)nc(Cl)c1 238150211 OSSQSPWFANGPIR-UHFFFAOYSA-N 206.072 3.176 0 30 BGAC O=C(O)CCCCCc1c[nH]c2ccccc12 2566960 MDAWQYLSKUSBQG-UHFFFAOYSA-N 231.295 3.355 0 30 BGAC OC1(c2ccc(Cl)s2)CCCC1 87335230 LIVXBKCSMOOPOO-UHFFFAOYSA-N 202.706 3.163 0 30 BGAC C[C@H](CC(=O)c1ccccc1)C(F)(F)F 34101720 KZOXIDQJTDQCNG-MRVPVSSYSA-N 216.202 3.458 0 30 BGAC N[C@H](CCc1cccc(F)c1)c1ccccc1 37115693 OCLCNWDDPHWZSR-OAHLLOKOSA-N 229.298 3.458 0 30 BGAC CCCCNC(=O)Oc1ccccc1CC 39102301 CJVFAYQQGJLPNA-UHFFFAOYSA-N 221.300 3.138 0 30 BGAC CC(C)CC(=O)[C@@H]1CCOC2(CCCC2)C1 86908928 RBCFQEOTCGWISN-GFCCVEGCSA-N 224.344 3.341 0 30 BGAC Cc1nn(CC(C)C)c(N)c1-c1ccccc1 91327296 RKTIDSAYPGTWTK-UHFFFAOYSA-N 229.327 3.097 0 30 BGAC c1ccc(CN[C@@H]2CCc3ccccc32)cc1 19899517 PCOXFQPFGPYUBK-MRXNPFEDSA-N 223.319 3.464 0 30 BGAC C[C@@H](N)c1ccc(Cl)cc1Br 84530277 VSMZRZUTLAHOGD-RXMQYKEDSA-N 234.524 3.122 0 30 BGAC COc1ncc(Br)cc1C(C)(C)C 95883701 BSUAJDOHRWBXLK-UHFFFAOYSA-N 244.132 3.150 0 30 BGAC CC(C)C(=O)c1cccc(Cl)c1F 82815842 QXMKRXIBIHJVHO-UHFFFAOYSA-N 200.640 3.318 0 30 BGAC in-vitro CC1(C)C[C@H](NCc2ccccc2)C(C)(C)O1 94422260 MAAYZBWOBUSFQI-ZDUSSCGKSA-N 233.355 3.122 0 30 BGAC in-vitro CC(=O)Nc1cccc2cc(Cl)ccc12 238091489 VKKOWQLUXQLZRM-UHFFFAOYSA-N 219.671 3.452 0 30 BGAC Cc1cc2c(cc1Br)CCC[C@H]2N 238489176 XIUZFEFTRXPSJN-LLVKDONJSA-N 240.144 3.094 0 30 BGAC Cc1cc(C)n2nc(C(C)(C)C)c(Cl)c2n1 169289 QFABZAFGDRYBID-UHFFFAOYSA-N 237.734 3.297 0 30 BGAC Cc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1 2017465 YRIYSOAVLYSFEW-MRVPVSSYSA-N 239.529 3.399 0 30 BGAC CCC[C@H]1O[C@H](CCC)C[C@H](OCC)O1 31361660 RPALXJBZCMATOD-GRYCIOLGSA-N 216.321 3.081 0 30 BGAC Fc1ccc2c(c1)-c1oncc1CS2 2548764 PLWMYVGPLPXDHF-UHFFFAOYSA-N 207.229 3.086 0 30 BGAC CCC1(CC)[C@@H](c2ccco2)O[C@H]1OC 39101413 JCUZNCSPTSXTMJ-GHMZBOCLSA-N 210.273 3.130 0 30 BGAC Nc1ccc2nc(Cl)sc2c1Cl 45237356 MNORRHJKCKZESK-UHFFFAOYSA-N 219.096 3.185 0 30 BGAC Cc1cc2nc3c(nc2cc1C)CCCC3 153841 CBFFSAVMOPHWIR-UHFFFAOYSA-N 212.296 3.125 0 30 BGAC CCCCCCOCCOC(=O)C(C)(C)C 5820325 YSKDJKMFKJVKLA-UHFFFAOYSA-N 230.348 3.173 0 30 BGAC CCOC(=O)CCCCCCCCCCN 39418218 QHNDMDXXMVBFTM-UHFFFAOYSA-N 229.364 3.019 0 30 BGAC O=C(O)CCCCCOc1ccc(Cl)cc1 70595860 VPUFCRFTCKYPTA-UHFFFAOYSA-N 242.702 3.364 0 30 BGAC CCCc1cc(=O)c2c(Cl)ccc(C)c2[nH]1 32099928 GXEJWQDLCZMKBN-UHFFFAOYSA-N 235.714 3.442 0 30 BGAC COc1ccc([C@@H]2C=CC[C@H](C)O2)cc1 39105326 FLAKMYWISNAFLM-GWCFXTLKSA-N 204.269 3.101 0 30 BGAC O=C1CCCC[C@@H]1c1cc(F)c(F)c(F)c1 59078551 UUYBOSTZSMQZDL-MRVPVSSYSA-N 228.213 3.331 0 30 BGAC CC(C)c1ccc(C(F)(F)F)c(N)c1 238234600 LLKPKSNAOBZKJY-UHFFFAOYSA-N 203.207 3.411 0 30 BGAC CCN(CC)CCCOCCCc1ccccc1 3610050 GHSSEDHQUJRUBD-UHFFFAOYSA-N 249.398 3.368 0 30 BGAC CCOC(=O)[C@@H](C)Nc1ccc2ccccc2c1 38339880 IMKYFNUYIPBAQE-LLVKDONJSA-N 243.306 3.203 0 30 BGAC C1=CSC2=CCc3ncsc3C2=C1 95932805 LCKMEAVAHZRAAC-UHFFFAOYSA-N 205.307 3.227 0 30 BGAC C[C@]1(c2ccccc2)CC(Cl)(Cl)C(=O)O1 33610139 XKQSNNZQYQBCBF-SNVBAGLBSA-N 245.105 3.023 0 30 BGAC CC(C)(C)OC(=O)N1CCc2ccccc2CC1 67173003 CGNRHQXXVIRHAY-UHFFFAOYSA-N 247.338 3.022 0 30 BGAC O=C1CCC(=O)[C@@H]2[C@H]3CCCC3=C3CCC[C@H]3[C@@H]12 5191426 IVXUAWWMMYTWPE-VZAMPYOESA-N 244.334 3.061 0 30 BGAC Cc1ccc(Cl)c2cc(CO)c(Cl)nc12 11727632 STZYBZQTOCLIAP-UHFFFAOYSA-N 242.105 3.342 0 30 BGAC O=C(O)c1ccc(Oc2ccccc2Cl)nc1 22222340 LARAATUDIYMQMD-UHFFFAOYSA-N 249.653 3.226 0 30 BGAC CC(C)(C)n1nc(-c2ccccc2)cc1O 100241338 MZVBKACNIITAMX-UHFFFAOYSA-N 216.284 3.011 0 30 BGAC Cc1cc(N)c(OC(C)C)cc1-c1ccncc1 1774020847 LJZJXRBNKBWOSN-UHFFFAOYSA-N 242.322 3.426 0 30 BGAC CS[C@]1(C)CC[C@@H](C(C)C)C(=O)C1 5761207 KYJOFNFLQSJNHO-GXSJLCMTSA-N 200.347 3.133 0 30 BGAC CC(C)N(C(=S)C(C)(C)C)C(C)C 39124802 NOXMNNMEZSHPKU-UHFFFAOYSA-N 201.379 3.479 0 30 BGAC COC(=O)c1cccc(COc2ccccc2)c1 203307995 NLAVGFSXWNJDCE-UHFFFAOYSA-N 242.274 3.052 0 30 BGAC Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 204030078 WPRCUFHYPTYFBP-UHFFFAOYSA-N 244.077 3.481 0 30 BGAC FC(F)(F)c1cnc2ccc3n[nH]cc3c2c1 2265385648 WKSPSLZJLAUTNT-UHFFFAOYSA-N 237.184 3.130 0 30 BGAC O=c1cc(-c2ccccc2)oc2c(O)cccc12 1853908 XNUMOPPRKAGFPF-UHFFFAOYSA-N 238.242 3.166 0 30 BGAC c1nc(-c2ccc3ncsc3c2)cs1 45237860 BXEVCFBXOXARGM-UHFFFAOYSA-N 218.306 3.420 0 30 BGAC CC(C)C(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 256358333 AOQXHDOGCZXFEV-NJMOYASZSA-N 222.328 3.010 0 30 BGAC c1ccc2c(CC[C@@H]3CCCNC3)c[nH]c2c1 76675807 MFCNTWPTEPRQDX-LBPRGKRZSA-N 228.339 3.100 0 30 BGAC C[C@]12C[C@H](c3ccccc3)CC(=O)CCC[C@@H]1O2 536553483 GBJHOVOCKMCSGU-KBMXLJTQSA-N 244.334 3.461 0 30 BGAC biogenic C[C@H](O)CCc1ccc(C(C)(C)C)cc1 2020431 OATMQLUGSMOYRV-NSHDSACASA-N 206.329 3.298 0 30 BGAC Cc1cccc(NC(=S)Nc2ccccn2)c1 13658940 PQYWQBHBAVCIGA-UHFFFAOYSA-N 243.335 3.199 0 30 BGAC CC[C@@H](C)C(=O)Oc1ccc(CCC(C)=O)cc1 33608281 DTINVFQEAGADMV-LLVKDONJSA-N 248.322 3.160 0 30 BGAC Cc1sc2nc(-c3ccccn3)cn2c1C 35086148 HDLQJWRKWYANKV-UHFFFAOYSA-N 229.308 3.075 0 30 BGAC C/C1=C/CC[C@@]2(C)O[C@@H]2C(=O)c2c(C)coc2C1 102738093 CVIVANCKIBYAOP-LGIYYPAKSA-N 246.306 3.211 0 30 BGAC CC1=CC(=O)O[C@]2(C[C@H](C)CC[C@H]2C(C)C)O1 32135989 WEUGLSGCWUMGED-OSMZGAPFSA-N 238.327 3.252 0 30 BGAC C[C@@H]1Cc2sc(C(=O)O)cc2[C@H](C)C1 82830346 CRZFQBIPIXTJQU-NKWVEPMBSA-N 210.298 3.132 0 30 BGAC Brc1ccc(CC2CC2)cc1 114976272 GJOSCUMFZUVCPD-UHFFFAOYSA-N 211.102 3.402 0 30 BGAC CC(C)(O)CCCC1=CC[C@](C)(C(=O)O)CC1 198690401 SQYPJDBIHYRVEZ-AWEZNQCLSA-N 240.343 3.129 0 30 BGAC c1ccc2ncc([C@H]3CCCCN3)cc2c1 3734736 AKCWNPNUEGRCQW-CQSZACIVSA-N 212.296 3.049 0 30 BGAC CC(=O)[C@@H]1C[C@H]1c1cccc(Br)c1 31829291 FDJRSKBNQNNNFE-QWRGUYRKSA-N 239.112 3.142 0 30 BGAC CC[C@H](N)[C@@H](C)c1cccc(Br)c1 86161783 LQEIVMHVBVFBAO-KWQFWETISA-N 242.160 3.290 0 30 BGAC N[C@@H]1CCc2c(Cl)cc(Br)cc21 128801927 QNCZPAIGYTYUTD-SECBINFHSA-N 246.535 3.049 0 30 BGAC CC(=O)c1ccc(C2(C(F)(F)F)CC2)cc1 585164216 WUTRCAACSOSTCN-UHFFFAOYSA-N 228.213 3.483 0 30 BGAC COC(=S)Nc1cc(Cl)cc(Cl)c1 172818 JJNYLPZFIRIGGB-UHFFFAOYSA-N 236.123 3.337 0 30 BGAC C[C@H]1C[C@@]23C[C@H]1C(=O)[C@@H]2CCCC3(C)C 606573423 KECSZPXAXJKCSD-BBGACYKPSA-N 206.329 3.428 0 30 BGAC CCOC(CCC(=O)C1CCCCC1)OCC 32230484 YROGSDUHVYDAAA-UHFFFAOYSA-N 242.359 3.315 0 30 BGAC Brc1cccc(-c2ccco2)n1 44118860 KZZUWLBYMNBGMY-UHFFFAOYSA-N 224.057 3.104 0 30 BGAC Fc1ccc(/C=C\Br)cc1 90215805 GSOVTFWJZJYQSY-WAYWQWQTSA-N 201.038 3.191 0 30 BGAC C/C=C/COC(OC/C=C/C)OC/C=C/C 2563438 GCQIJZJDZVTVCJ-OTWDQPKHSA-N 226.316 3.048 0 30 BGAC Brc1nc2sccc2s1 38952791 XQSGAPBWHMXXLS-UHFFFAOYSA-N 220.116 3.120 0 30 BGAC COc1ccccc1Oc1cccc(OC)c1N 134871564 NSPCYMTZSXSKIJ-UHFFFAOYSA-N 245.278 3.078 0 30 BGAC Clc1nc2c(Br)cncc2s1 146905371 TUOWPSYZMJWVNH-UHFFFAOYSA-N 249.520 3.107 0 30 BGAC CC(C)[C@H]1CC=C(C[C@H]2CCC(=O)O2)CC1 33637369 WBQWMDBLUQLXSV-QWHCGFSZSA-N 222.328 3.465 0 30 BGAC CCC1(CC)[C@@H](OC)O[C@H]1c1ccco1 39101410 JCUZNCSPTSXTMJ-QWRGUYRKSA-N 210.273 3.130 0 30 BGAC N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 55231155 ARWAAPSLJYIWMJ-WDEREUQCSA-N 229.245 3.300 0 30 BGAC in-vitro C[C@H](N)c1cc(Br)ccc1Cl 83592828 AYRPXHNLJXNKGG-YFKPBYRVSA-N 234.524 3.122 0 30 BGAC CN[C@@H](c1ccc(Cl)cc1)C1CCOCC1 61671601 ZSLBNRHUYLKZEI-ZDUSSCGKSA-N 239.746 3.027 0 30 BGAC FC(F)(F)c1nccc(-c2ccccc2)n1 72190579 LBXJNAZJQSUIHC-UHFFFAOYSA-N 224.185 3.162 0 30 BGAC CCC[C@@H]1C[C@@]1(N)c1ccc(Cl)cc1 86204942 KCXKNYHLEXPQGX-ZYHUDNBSSA-N 209.720 3.314 0 30 BGAC in-vitro Fc1cccc(Br)c1OC1CC1 95734265 KCKIMSFHFUQYOY-UHFFFAOYSA-N 231.064 3.129 0 30 BGAC COC(=O)CCCc1cccc(C(F)(F)F)c1 95882071 VCWCYVHMDVVIGK-UHFFFAOYSA-N 246.228 3.201 0 30 BGAC CN[C@H](c1ccc(Cl)cc1)C1CCOCC1 61671602 ZSLBNRHUYLKZEI-CYBMUJFWSA-N 239.746 3.027 0 30 BGAC Cc1cc([Si](C)(C)C)c2ccccc2n1 195834944 FKTSBXOHPKBGNR-UHFFFAOYSA-N 215.372 3.088 0 30 BGAC CC[C@H](C)Oc1nc(C)cc(O[C@H](C)CC)n1 215507270 REXYFHHXRIRXKF-MNOVXSKESA-N 238.331 3.140 0 30 BGAC CCOC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C 56515 QPTWKDNRYCGMJM-XPUUQOCRSA-N 237.126 3.141 0 30 BGAC O=C1CCCc2c(F)ccc(Br)c21 238616341 HHFBDRUPPURJPW-UHFFFAOYSA-N 243.075 3.107 0 30 BGAC O=C(O)c1ccc(Oc2ccc(Cl)cc2)cn1 2017527 RXHAQWAUXWKINY-UHFFFAOYSA-N 249.653 3.226 0 30 BGAC CCOC(=O)[C@@H]1C(C)=C(C)CCC1(C)C 5856856 GUAPMIRFNRZYFI-NSHDSACASA-N 210.317 3.322 0 30 BGAC N[C@@H](c1nc2ccccc2[nH]1)C1CCCCC1 38036742 VUYWMOWHCWXKHG-CYBMUJFWSA-N 229.327 3.143 0 30 BGAC C[C@@H]1OCc2cc(-c3cccnc3)ccc2O1 39120018 QFKWIAMPUVTDSR-SNVBAGLBSA-N 227.263 3.004 0 30 BGAC c1ccc(-c2nc(-c3ccn[nH]3)cs2)cc1 122573 GGACODUBSVKDGG-UHFFFAOYSA-N 227.292 3.200 0 30 BGAC Oc1ccc2nc(Cl)cc(Cl)c2c1 82788794 CHIZTGDGXSNQGM-UHFFFAOYSA-N 214.051 3.247 0 30 BGAC COC(=O)[C@H]1CC[C@@H]2C(=CCCC2(C)C)C1 197720858 BBLPOKYPRGVQJI-NWDGAFQWSA-N 222.328 3.322 0 30 BGAC O=N/C(Br)=C\c1ccccc1 223679249 QXALZVKRLNTIEA-VURMDHGXSA-N 212.046 3.146 0 30 BGAC O=C1c2ccccc2-c2nc(O)cc3cccc1c23 1511259 NHOYROCTVIDOJP-UHFFFAOYSA-N 247.253 3.152 0 30 BGAC O=C1CCC(=O)[C@@H]2[C@@H]3CCCC3=C3CCC[C@H]3[C@@H]12 5191702 IVXUAWWMMYTWPE-MPTQWLOMSA-N 244.334 3.061 0 30 BGAC CCc1ccc2cc(C=O)c(Cl)nc2c1 32099369 QJGNUBYABNVQKB-UHFFFAOYSA-N 219.671 3.263 0 30 BGAC Brc1ccc2c(c1)CCCS2 82349561 IVHBQBNIGBXJKX-UHFFFAOYSA-N 229.142 3.487 0 30 BGAC in-vitro C[C@H](O)c1ccc(Cl)c(Br)c1 123702319 RGOUFUGNDAWVER-YFKPBYRVSA-N 235.508 3.156 0 30 BGAC CCC(CC)COC(=O)C[C@H]1C=CCC1 38648376 KCCAJFPBAQGCQC-LBPRGKRZSA-N 210.317 3.322 0 30 BGAC Nc1cccc(-c2cccc3cc[nH]c23)c1 757569561 UESHSQHYYTYFLE-UHFFFAOYSA-N 208.264 3.417 0 30 BGAC Cc1ccc([C@H](O)C(Cl)(Cl)Cl)cc1 2017464 YRIYSOAVLYSFEW-QMMMGPOBSA-N 239.529 3.399 0 30 BGAC FC(F)(F)c1ccc2c(Cl)n[nH]c2c1 14986011 DKBJSSGQCIDXNW-UHFFFAOYSA-N 220.581 3.235 0 30 BGAC CCC[C@@H]1O[C@H](OCC)C[C@@H](CCC)O1 31361657 RPALXJBZCMATOD-WOPDTQHZSA-N 216.321 3.081 0 30 BGAC COC1(c2ccc(Br)cc2)CCC1 116976764 JMPVLOKZTIEMHE-UHFFFAOYSA-N 241.128 3.475 0 30 BGAC O=C1CSc2ccc3ccccc3c21 6118331 KLRNDFGOYWAXOU-UHFFFAOYSA-N 200.262 3.128 0 30 BGAC Cc1sc[n+](Cc2ccccc2Cl)c1C 38647513 UCNGOCZYDJMIFS-UHFFFAOYSA-N 238.763 3.354 0 30 BGAC COCC[C@@H](N)c1ccc(Cl)c(Cl)c1 53147257 WDNFBDITRUKREU-SNVBAGLBSA-N 234.126 3.030 0 30 BGAC Oc1ccc(C[C@@H]2NCCC3=C2CCCC3)cc1 34318982 FLPQWEDKJCCQKB-INIZCTEOSA-N 243.350 3.167 0 30 BGAC CCOC(=O)c1cc2c(s1)CCCCC2 37116087 KBMORORBULHTMD-UHFFFAOYSA-N 224.325 3.194 0 30 BGAC C1=CCC2(CC1)COC([C@H]1C[C@H]3C=C[C@H]1C3)OC2 111900072 TVXXSLADYXYNTQ-QHSYURCPSA-N 246.350 3.298 0 30 BGAC C=C1c2ccccc2C(=O)N1c1ccc(F)cc1 104379 SZKORDTWGQTGOH-UHFFFAOYSA-N 239.249 3.457 0 30 BGAC CC(C)c1ccc(C[C@H](C)C2OCCO2)cc1 5761602 GOWQWVLKPNPEIG-LBPRGKRZSA-N 234.339 3.362 0 30 BGAC CC(C)(C)OC(=O)c1cc(F)c(F)c(F)c1 34409323 VULGYXGCRHVJAX-UHFFFAOYSA-N 232.201 3.059 0 30 BGAC CCCCc1cnc(N)nc1-c1ccccc1 95935691 STGUBJUYLOSODQ-UHFFFAOYSA-N 227.311 3.068 0 30 BGAC C#CC(CC)(CC)NC(=O)/C=C/c1ccccc1 145684 JMSOUPDAXGQIPE-OUKQBFOZSA-N 241.334 3.008 0 30 BGAC CC[C@H](C)Oc1cc(C)nc(O[C@@H](C)CC)n1 215507315 REXYFHHXRIRXKF-QWRGUYRKSA-N 238.331 3.140 0 30 BGAC CCON[C@H](C)c1cccc(Br)c1 133787888 NVJHHSGLLVDZSG-MRVPVSSYSA-N 244.132 3.051 0 30 BGAC C1=C(c2ccccc2)N2CCCCN=C2S1 144323 JBVANCRNXWGIDN-UHFFFAOYSA-N 230.336 3.184 0 30 BGAC Fc1c([C@@H]2CCCN2)cccc1C(F)(F)F 72202524 QGOGJELICIXMNC-VIFPVBQESA-N 233.208 3.269 0 30 BGAC Brc1cncc2ccsc12 84324433 RZFQVVYYJKTTCN-UHFFFAOYSA-N 214.087 3.059 0 30 BGAC Nc1ccc(Nc2ccc(Cl)cc2)cn1 19951918 IAXMEMCOXOYWSN-UHFFFAOYSA-N 219.675 3.061 0 30 BGAC NC1(C23CC4CC(CC(C4)C2)C3)CCCC1 26995916 JHVOJYUPDOQKIQ-UHFFFAOYSA-N 219.372 3.474 0 30 BGAC Cc1cccc(C)c1Nc1ncccc1C(=O)O 1694 HUIJQYKRBFBVAO-UHFFFAOYSA-N 242.278 3.140 0 30 BGAC in-man CC(C)C[C@H](C)C[C@@H](C)COCCCN 5759956 PYGQSOZHWWYOSL-QWHCGFSZSA-N 215.381 3.060 0 30 BGAC CC[C@H](C)c1ncc(CC(C)C)nc1OC 35855300 IDHPEMYHBNUQMC-JTQLQIEISA-N 222.332 3.197 0 30 BGAC C[C@H](CCC(=O)O)SSc1ccccn1 95628381 OOUPHXWHXYLQBK-MRVPVSSYSA-N 243.353 3.075 0 30 BGAC CCC[C@H](C=O)O[Si](C)(C)C(C)(C)C 220069763 WPHJSDCDDOKLIL-SNVBAGLBSA-N 216.397 3.376 0 30 BGAC c1ccc(COc2ccc3c(c2)OCCN3)cc1 2265385148 HRIDFIMYLPVMJU-UHFFFAOYSA-N 241.290 3.070 0 30 BGAC Cc1ccnc2ccc3ncsc3c12 32234787 BMIKRYOZXMGNLW-UHFFFAOYSA-N 200.266 3.153 0 30 BGAC Clc1nncc2c1oc1ccccc12 39220077 IINBKGDLGJNENQ-UHFFFAOYSA-N 204.616 3.029 0 30 BGAC CC(C)(C)c1ccc2occc(=O)c2c1 84770332 AEWCNPOKYFDMMA-UHFFFAOYSA-N 202.253 3.091 0 30 BGAC Clc1nn(Cc2ccccn2)c2ccccc12 98180690 MHIZZPLWHRNQGJ-UHFFFAOYSA-N 243.697 3.133 0 30 BGAC COC(=O)[C@H]1C/C(=C\c2ccccc2)C[C@@H]1C 195759826 UZKIHSNQACXHHX-DPUHMWKMSA-N 230.307 3.289 0 30 BGAC CCCC[C@]1(O)CCCc2ccccc21 33609227 DEPHQOGHQQLGNM-AWEZNQCLSA-N 204.313 3.401 0 30 BGAC CNc1ccc2ccc(Br)cc2n1 95775469 QEAYLYXHQWVAOF-UHFFFAOYSA-N 237.100 3.039 0 30 BGAC C[C@@H](OCc1ccccc1)C1CCOCC1 306840894 DEYKJAJOANDDOC-GFCCVEGCSA-N 220.312 3.018 0 30 BGAC N[C@@H](c1cc(Cl)ccc1Cl)[C@@H]1CCOC1 48623241 IEPFJYJWIRRJLA-RDDDGLTNSA-N 246.137 3.030 0 30 BGAC in-vitro CCOC(=O)[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2 100405192 MHLXHLFXWNSRON-NOLJZWGESA-N 244.334 3.308 0 30 BGAC COc1cc(C=O)cc(OCc2ccccc2)c1 5661027 LKCOVDDCOGBVEV-UHFFFAOYSA-N 242.274 3.087 0 30 BGAC C[C@@]1(O)c2ccccc2CC[C@@H]1c1cccnc1 21994607 CKGNGPQHAZSLBX-HZPDHXFCSA-N 239.318 3.019 0 30 BGAC Cc1ccc(C(=O)OCc2ccccc2)cc1O 58451103 CBBJWRQNCHLREG-UHFFFAOYSA-N 242.274 3.058 0 30 BGAC O=C1CCC(c2cc(F)cc(F)c2)CC1 91692780 LHELOYUWBUCWBE-UHFFFAOYSA-N 210.223 3.192 0 30 BGAC c1ccc(Oc2cccc3cccnc23)nc1 158604 WQJUGAMQYDCFQM-UHFFFAOYSA-N 222.247 3.422 0 30 BGAC COc1ccc(C(=O)OC2CCCCC2)cc1 1596291 GFKVZXQBNKIXQI-UHFFFAOYSA-N 234.295 3.185 0 30 BGAC Cc1n[nH]cc1-c1ccc(Br)cc1 30677781 YHAHQHWOMTWBPW-UHFFFAOYSA-N 237.100 3.148 0 30 BGAC CC(C)Oc1ccc([C@@H]2CCCC2=O)cc1 55264982 WEORLVGMPWWQKZ-ZDUSSCGKSA-N 218.296 3.310 0 30 BGAC in-vitro Nc1cnc(Cl)c2ccc(Cl)cc12 215221837 DBIGYDRMXJKKMB-UHFFFAOYSA-N 213.067 3.124 0 30 BGAC CC(=O)O[C@H](CC(C)C)c1ccccc1 5760050 PJHMVQZEQHALNW-CYBMUJFWSA-N 206.285 3.337 0 30 BGAC CC/C=C(\C)[C@H]1OC(CC)=CC(=O)[C@@H]1C 39101232 UWPZXASBFTWOSQ-CQPFPPBUSA-N 208.301 3.241 0 30 BGAC Brc1ccc2[nH]c3ccncc3c2c1 66054873 QQZKFCZEMHCHMK-UHFFFAOYSA-N 247.095 3.479 0 30 BGAC Fc1cc(Br)c2ccoc2c1 141323780 KETWIUONRSBTFF-UHFFFAOYSA-N 215.021 3.334 0 30 BGAC C[C@@H]1OC(C(C)(C)Cc2ccccc2)O[C@H]1C 6066885 SLFGDPCCOZHKSS-RYUDHWBXSA-N 234.339 3.405 0 30 BGAC Cc1ccccc1N(C(O)=S)C(C)C 39124807 PMOQBDBJFYHLQY-UHFFFAOYSA-N 209.314 3.053 0 30 BGAC O=C1C=Cc2ccccc2C1=NNc1ccccc1 256386461 ZONYAPYTDIVJGG-UHFFFAOYSA-N 248.285 3.099 0 30 BGAC Cc1cc2c(cc1N)Nc1cc(N)c(C)cc1C2 38611031 KIGDVYOAQWPIQX-UHFFFAOYSA-N 239.322 3.116 0 30 BGAC CC(=O)c1cnc(-c2ccccc2C)s1 41230013 BOEUYFSEXWUVNG-UHFFFAOYSA-N 217.293 3.321 0 30 BGAC COC(C[C@@H](C)CCC=C(C)C)OC 3881860 SEXUFKWNUNQRSS-NSHDSACASA-N 200.322 3.378 0 30 BGAC CCn1ccnc1/C=C/c1sccc1C 60110123 DQQJOZYUARJINM-SNAWJCMRSA-N 218.325 3.443 0 30 BGAC C[C@@]1(c2ccc(Br)cc2)CCO1 222090778 HHGDAOQADCPNMB-JTQLQIEISA-N 227.101 3.085 0 30 BGAC CC(C)(c1ccc(O)cc1)C1CCC(O)CC1 34002609 NGCNAHLZDSJVMU-UHFFFAOYSA-N 234.339 3.221 0 30 BGAC C[C@@H](CC(=O)c1ccccc1)C(F)(F)F 34101719 KZOXIDQJTDQCNG-QMMMGPOBSA-N 216.202 3.458 0 30 BGAC Nc1cccc2cc(OC(F)(F)F)ccc12 59613855 RRXVQBYRCLPVTE-UHFFFAOYSA-N 227.185 3.321 0 30 BGAC CCC(=O)[C@@H](C)C(=O)[C@@H](C)CC=C(C)C 31372541 IJGCQHHZHDMDOD-WDEREUQCSA-N 210.317 3.163 0 30 BGAC Cc1cc(C)c2c(ccc3scnc32)n1 32250361 FNUKEFMXXMIBRZ-UHFFFAOYSA-N 214.293 3.461 0 30 BGAC N[C@H](c1cc(Cl)ccc1Cl)[C@@H]1CCOC1 48623245 IEPFJYJWIRRJLA-HQJQHLMTSA-N 246.137 3.030 0 30 BGAC in-vitro CCCCn1c(=O)c(CC)c(O)c2ccccc21 100294416 UUYRFQFMHQZZOI-UHFFFAOYSA-N 245.322 3.070 0 30 BGAC O=C(Cc1ccc(Cl)cc1)c1ccc(O)cc1 76025 STMXDGLZXDOVJG-UHFFFAOYSA-N 246.693 3.471 0 30 BGAC CC(=O)CCNc1cccc2c(C)c(C)cnc12 21997213 IISIOOXSWPOTQG-UHFFFAOYSA-N 242.322 3.243 0 30 BGAC CC[C@@]1(c2cccc(OC)c2)CCCCN(C)C1 38612004 MJHKYIKIHNDTBK-MRXNPFEDSA-N 247.382 3.459 0 30 BGAC O=C1[C@@H](C(F)(F)F)CCC[C@@H]1C(F)(F)F 197183276 KUASYXJTQXDQFR-WHFBIAKZSA-N 234.139 3.096 0 30 BGAC C[C@@]1(Cc2ccc(C(F)F)cc2)CCCN1 134344741 ABRJOBFRBRJDLK-ZDUSSCGKSA-N 225.282 3.309 0 30 BGAC CN(C)/C(S)=C\Sc1ccccc1 205066373 NKVUKLNAYIRGSJ-CSKARUKUSA-N 211.355 3.069 0 30 BGAC O=C1CC[C@@H]1c1ccc(Cl)c(Cl)c1 1542988924 KVCDZSSDQYTFEI-SSDOTTSWSA-N 215.079 3.440 0 30 BGAC CC(C)SC(=O)N1CCCCCC1 5442509 LMHHRCOWPQNFTF-UHFFFAOYSA-N 201.335 3.124 0 30 BGAC CCOc1ccc(C=O)c(Cl)c1Cl 83225286 MMOWWHQQUDNRJS-UHFFFAOYSA-N 219.067 3.205 0 30 BGAC CN(C)c1ccc(Nc2ccc(O)cc2)cc1 5318067 PUYVXGYHLVKSKH-UHFFFAOYSA-N 228.295 3.202 0 30 BGAC CC1=CC[C@H]([C@@]2(C)CC[C@H](C(C)(C)O)O2)CC1 5767143 RKBAYVATPNYHLW-GZBFAFLISA-N 238.371 3.441 0 30 BGAC endogenous,in-man CC(C)CC1S[C@H](C)N[C@@H](C)S1 32166988 FVPPILNIVWRBNY-HTQZYQBOSA-N 205.392 3.120 0 30 BGAC endogenous,in-man C[C@@]1(Cc2cccc(C(F)(F)F)c2)CCCN1 91440578 BSCKWEDXPRAWFU-LBPRGKRZSA-N 243.272 3.390 0 30 BGAC Clc1ncc2ccn(-c3ccccc3)c2n1 95642428 RAYSFBMOEOAFRF-UHFFFAOYSA-N 229.670 3.074 0 30 BGAC O=C(O)[C@H]1CC[C@@H](c2ccc(F)cc2)CC1 142439056 MYZJNXIKUZTXDS-HOMQSWHASA-N 222.259 3.184 0 30 BGAC FC(F)(F)c1cc(Cl)nc2c1CCC2 521398982 HUQMXQSVAVAVMQ-UHFFFAOYSA-N 221.609 3.243 0 30 BGAC COc1ccc2c(Br)cncc2c1 220730209 YPXONQWWTCCUQT-UHFFFAOYSA-N 238.084 3.006 0 30 BGAC COc1ccc(Cl)c2c1CCC[C@@H]2N(C)C 426 MTWNWMGGMZUIMZ-NSHDSACASA-N 239.746 3.288 0 30 BGAC in-man Cc1ccc(NC(=S)Nc2cc(C)on2)cc1 13658911 QKVKGIHFCNXPHL-UHFFFAOYSA-N 247.323 3.100 0 30 BGAC Cc1cc(C)c(-c2ncccc2N)c(C)c1 82372453 YIOXQFGDNPZLOS-UHFFFAOYSA-N 212.296 3.256 0 30 BGAC CC(C)n1cnc2ccc(Br)cc21 76208710 ZMBCEUCYOIVNFM-UHFFFAOYSA-N 239.116 3.380 0 30 BGAC CC(C)Oc1ccc([C@H]2CCCC2=O)cc1 55264984 WEORLVGMPWWQKZ-CYBMUJFWSA-N 218.296 3.310 0 30 BGAC in-vitro Nc1ccccc1-c1c(F)cccc1F 69758768 DXMJVEDCYGZYQB-UHFFFAOYSA-N 205.207 3.214 0 30 BGAC in-vitro CC(C)[C@@H]1CCC[C@@](N)(C(F)(F)F)CC1 83438328 WIXJMNQMCNQCRX-ZJUUUORDSA-N 223.282 3.483 0 30 BGAC Cc1ccc([C@H](N)c2ccccc2)c(F)c1 87331492 MXRIXYPWQIREOR-CQSZACIVSA-N 215.271 3.182 0 30 BGAC Clc1ccccc1C[C@@H]1CCCCCN1 3735043 FPHRGKMQZIWWQQ-LBPRGKRZSA-N 223.747 3.415 0 30 BGAC in-vitro CCCOC(=O)c1csc(Br)c1 83021789 SIYNZVWMKOAUBO-UHFFFAOYSA-N 249.129 3.077 0 30 BGAC in-vitro CC(=O)c1ccc2ccc(Cl)nc2c1 220137533 WDKJHWRNVDWTJB-UHFFFAOYSA-N 205.644 3.091 0 30 BGAC CC1(C)CCC[C@@]2(C)[C@@H](CO)[C@@H]3CC[C@@H]2[C@H]31 108966587 VZJHQHUOVIDRCF-WHRXGGIHSA-N 222.372 3.467 0 30 BGAC CC1(C)C[C@@H]2C(=O)c3ccccc3[C@@H]2C1 149947174 CZEXQRHRIRBSAI-RYUDHWBXSA-N 200.281 3.403 0 30 BGAC CC(=O)c1ccc(C(F)(F)F)cc1C 226518697 DODDUWJIBQLCOZ-UHFFFAOYSA-N 202.175 3.216 0 30 BGAC CCCC(=O)OC[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 256333533 XTDIPJOCJZHMMU-CXOVXGEYSA-N 236.355 3.402 0 30 BGAC CCc1ccc([C@H]2NCC[C@H]2CC)cc1 3733441 ZBWLAIZYRGDTKF-OCCSQVGLSA-N 203.329 3.310 0 30 BGAC CC(C)[C@](C)(N)c1ccc(Br)cc1 37380054 QTDHCZAEUJISPT-NSHDSACASA-N 242.160 3.279 0 30 BGAC COc1ccc(N(C)c2ccccc2)cc1O 199982180 NGZCADKNPCVOCB-UHFFFAOYSA-N 229.279 3.169 0 30 BGAC O=C1CCC(=O)[C@@H]2[C@@H]3CCCC3=C3CCC[C@@H]3[C@H]12 5191438 IVXUAWWMMYTWPE-CRJCFHLZSA-N 244.334 3.061 0 30 BGAC N[C@@H]1CCCc2c1ccc(Cl)c2Cl 95642284 MWBLTXQYXDMWTF-SECBINFHSA-N 216.111 3.330 0 30 BGAC C=Cc1cc(OC)ccc1Br 114660523 WMCHARNDFAMFGD-UHFFFAOYSA-N 213.074 3.101 0 30 BGAC CC(C)C(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 256358335 AOQXHDOGCZXFEV-QNWJLWSRSA-N 222.328 3.010 0 30 BGAC ON[C@H](c1ccccc1)c1c[nH]c2ccccc12 1536221411 CWBCYMLKQCKXHO-OAHLLOKOSA-N 238.290 3.236 0 30 BGAC N[C@H]1CC2(CCCC2)Oc2ccc(Cl)cc21 11730134 QXAJODYLQZMLAF-NSHDSACASA-N 237.730 3.435 0 30 BGAC O=c1[nH]c(-c2cccc(C(F)(F)F)c2)cs1 34669824 XEMOEJIQHRVMCB-UHFFFAOYSA-N 245.225 3.122 0 30 BGAC in-vitro C[C@H](NC(=O)OC(C)(C)C)c1ccc(C=O)cc1 222607274 QJRGKGZVTLHEAI-JTQLQIEISA-N 249.310 3.085 0 30 BGAC COC(=O)/C=C/C1=C(C)CCCC1(C)C 5456992 RJLVIISLNKAFCY-BQYQJAHWSA-N 208.301 3.242 0 30 BGAC CCOC(=O)CCCCCC[C@@H]1CCCC1=O 32228852 FNXKYPCEPBQWRZ-GFCCVEGCSA-N 240.343 3.259 0 30 BGAC CCNCc1c(CC)oc2ccccc12 2009209 ARCYHQZBGUKSJI-UHFFFAOYSA-N 203.285 3.105 0 30 BGAC CCc1ccc([C@@H]2NCC[C@@H]2CC)cc1 3733438 ZBWLAIZYRGDTKF-GXTWGEPZSA-N 203.329 3.310 0 30 BGAC CCC(=O)O[C@@H]1CC(=C(C)C)CC[C@@H]1C 5768335 BJSRPZMUHWIMMD-CMPLNLGQSA-N 210.317 3.465 0 30 BGAC COC(=O)c1cc(Cl)c2cc(C)cc(C)c2n1 21986839 OERWKPNZDNNBOR-UHFFFAOYSA-N 249.697 3.292 0 30 BGAC Cc1ccc(O)c(-c2cc(C)ccc2O)c1 6070715 JIONXXHMDHBECT-UHFFFAOYSA-N 214.264 3.382 0 30 BGAC CSc1cc(=O)cc(-c2ccccc2)s1 15444006 IETMKYFYBRQFCW-UHFFFAOYSA-N 234.345 3.497 0 30 BGAC CC[C@@H]1CC[C@H]2CCc3ccccc3N12 39039459 RQECPVMZCYYSJU-CHWSQXEVSA-N 201.313 3.380 0 30 BGAC CCC(=O)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 5768340 OZTDQTXYXZFKJA-QJPTWQEYSA-N 210.317 3.299 0 30 BGAC NCc1ccccc1OCC1CCCCC1 19805222 HVAYQGHLKLBVTI-UHFFFAOYSA-N 219.328 3.104 0 30 BGAC NCc1cc(Cl)cc(Cl)c1OC(F)F 35661858 HMVGTNMWOUERFJ-UHFFFAOYSA-N 242.052 3.054 0 30 BGAC in-vitro CC(C)(C)[C@H](N)CCc1cccc(F)c1 36988321 UMHUXQYCSVSMKI-GFCCVEGCSA-N 209.308 3.132 0 30 BGAC Cc1cc(Br)c2ccncc2c1 82767293 DIRZYFXMAQTMSY-UHFFFAOYSA-N 222.085 3.306 0 30 BGAC Nc1ccnc2c(Cl)ccc(Cl)c12 32099400 VAMYJFOVVUCEHF-UHFFFAOYSA-N 213.067 3.124 0 30 BGAC CC(C)CNCc1ccc(F)c(Cl)c1 53155421 RXEBMVYOULIMHC-UHFFFAOYSA-N 215.699 3.225 0 30 BGAC in-vitro CC(C)c1ccccc1NC1=NCCS1 98742 IQMMGQSHSNTFLH-UHFFFAOYSA-N 220.341 3.325 0 30 BGAC c1csc([C@@H](NC2CCC2)C2CC2)c1 39711892 URXMYYOYTKOXSP-LBPRGKRZSA-N 207.342 3.341 0 30 BGAC CCc1ccc([C@@H]2NCC[C@H]2CC)cc1 3733440 ZBWLAIZYRGDTKF-TZMCWYRMSA-N 203.329 3.310 0 30 BGAC Fc1ccccc1-n1nccc1-c1ccncc1 72190548 UDTCLWWTLOLBNF-UHFFFAOYSA-N 239.253 3.073 0 30 BGAC CC(=O)OCC[C@@H]1CC[C@H]2C[C@H]1C2(C)C 256081584 UZGHWQCIIVCZLR-SDDRHHMPSA-N 210.317 3.012 0 30 BGAC CCC[C@]1(c2cccc(O)c2)CCN(C)[C@@H]1C 5560968 OBYDMLRGRMBDKW-DOMZBBRYSA-N 233.355 3.154 0 30 BGAC COC1=CC(C)(C)[C@H](C(C)=O)C(C)(C)C1 5438401 ZGMRSDALCWKJIM-NSHDSACASA-N 210.317 3.178 0 30 BGAC NCc1ccc2oc(-c3ccc(F)cc3)nc2c1 71551315 HGXWAIXARSPFRO-UHFFFAOYSA-N 242.253 3.093 0 30 BGAC CC1=C(C(F)(F)F)[C@]1(C)C(F)(F)F 136580198 AKXOAYDRRKXDIM-RXMQYKEDSA-N 204.113 3.447 0 30 BGAC CCCNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C 256091202 VHLYQNIIJBSJPU-FRRDWIJNSA-N 225.376 3.221 0 30 BGAC CCCC1=Cc2cc3c(cc2[C@@H]1N(C)C)OCO3 3802849 FFFVTTBAJGMAEI-OAHLLOKOSA-N 245.322 3.215 0 30 BGAC Cc1c(OCc2ccccc2)cccc1C(=O)O 36449679 XPDKUZUJUNYCBE-UHFFFAOYSA-N 242.274 3.272 0 30 BGAC O=C1c2ccccc2C[C@@H]1Cc1ccccc1 1717803 AKAKCEPCLVSYHK-AWEZNQCLSA-N 222.287 3.284 0 30 BGAC CC(C)c1noc(-c2ccc(N)c(Cl)c2)n1 70602042 LRYAWLSOPVWPNK-UHFFFAOYSA-N 237.690 3.096 0 30 BGAC in-vitro Cc1noc(C)c1-c1nc(-c2ccccc2)no1 114200 DMEVJGGIDSOCJF-UHFFFAOYSA-N 241.250 3.008 0 30 BGAC CCCC[C@H]1NCCc2cc(OC)c(OC)cc21 32099110 JSGZZUYMFCLWLL-CYBMUJFWSA-N 249.354 3.081 0 30 BGAC O=C(CCOCc1ccccc1)c1ccccc1 95080239 BHJJOUKVCYKSKR-UHFFFAOYSA-N 240.302 3.476 0 30 BGAC CC(C)(C)c1ccc(N)cc1OC1CC1 95737235 MJAZUVVGVPOAOK-UHFFFAOYSA-N 205.301 3.108 0 30 BGAC FC1(c2ccc(Br)cc2)CC1 220216716 GRHOXNNMMTYMNT-UHFFFAOYSA-N 215.065 3.408 0 30 BGAC COC(=O)c1scc(C)c1-n1c(C)ccc1C 81992 HJQQACPAWRYYMJ-UHFFFAOYSA-N 249.335 3.251 0 30 BGAC O=C1CCCC[C@H]1c1cc(F)c(F)c(F)c1 59078550 UUYBOSTZSMQZDL-QMMMGPOBSA-N 228.213 3.331 0 30 BGAC CC(C)[C@@H]1C[C@H](CC(=O)O)c2ccccc21 211961113 UXHQGKGQRVLIJD-MFKMUULPSA-N 218.296 3.388 0 30 BGAC c1cc[n+](Cc2cccc3ccccc23)cc1 4761447 ATLWKGZBNRCNMN-UHFFFAOYSA-N 220.295 3.176 0 30 BGAC CCOC(=O)c1c(F)cccc1C(F)(F)F 44200368 LCNXNRPQQLLALD-UHFFFAOYSA-N 236.164 3.021 0 30 BGAC Cc1nc(Br)ccc1C(F)F 238481187 WCXMQKFXRVDTIS-UHFFFAOYSA-N 222.032 3.090 0 30 BGAC CC1=C[C@@]2(O)O[C@]3(CC2=C(C)C)[C@H]1CC[C@H]3C 15160853 ISFMXVMWEWLJGJ-PAPYEOQZSA-N 234.339 3.177 0 30 BGAC endogenous,in-man C[C@H](CCO)c1ccc2c(c1)CCCC2 41213011 UQWYXNUSGNOMCF-LLVKDONJSA-N 204.313 3.051 0 30 BGAC N[C@H](CCC(F)(F)F)c1ccccc1 70917719 AJWAQBPTOKKZKY-SECBINFHSA-N 203.207 3.029 0 30 BGAC Cc1ccc(C)c(I)c1C 98179154 KILSMPAHFYBPSN-UHFFFAOYSA-N 246.091 3.216 0 30 BGAC O=C(C[C@H]1C[C@]1(F)Cl)OCc1ccccc1 205075119 CTNMTVBLUPIJFD-CMPLNLGQSA-N 242.677 3.044 0 30 BGAC Brc1ccc(C=Cc2ncc[nH]2)cc1 2265233896 OLXAXIBZRFWEEO-UHFFFAOYSA-N 249.111 3.343 0 30 BGAC O=C(C[C@H]1C[C@@]1(F)Cl)OCc1ccccc1 205075086 CTNMTVBLUPIJFD-JQWIXIFHSA-N 242.677 3.044 0 30 BGAC CC(=O)[C@H]1C[C@@H]2C=C(C)[C@H]1C[C@H]2C(C)C 223607424 MUKZVYSKXMCCLW-IGQOVBAYSA-N 206.329 3.450 0 30 BGAC COC(=O)[C@H](c1cccs1)C(C)(C)C 261159625 WNWPGKKBUZELTB-VIFPVBQESA-N 212.314 3.051 0 30 BGAC COc1ccc2sc(C(C)C)nc2c1 45236197 ZKYDLJPTRIBIKQ-UHFFFAOYSA-N 207.298 3.428 0 30 BGAC O=C1CCC[C@H](c2ccc(F)c(F)c2)C1 70737895 ZEYZNMXQNJUPIH-QMMMGPOBSA-N 210.223 3.192 0 30 BGAC O=C1c2ccccc2CC[C@@H]1Cc1nccs1 94968528 XGKXJCSFUQXZTL-LLVKDONJSA-N 243.331 3.131 0 30 BGAC CC(=O)c1cccc(OC2CCCC2)c1 19504129 RCBNCKLOZFLVJF-UHFFFAOYSA-N 204.269 3.211 0 30 BGAC CC(C)Cc1nnc(-c2cc3ccccc3[nH]2)o1 616582895 QGEXTCQRZNMXCZ-UHFFFAOYSA-N 241.294 3.416 0 30 BGAC N[C@@H](CC1CC1)c1cccc(Br)c1 82327944 GEWLRYOMLAPARU-NSHDSACASA-N 240.144 3.249 0 30 BGAC C=C(F)c1ccc(Br)cc1 113311180 HMYCFEQIZGEBIC-UHFFFAOYSA-N 201.038 3.389 0 30 BGAC Fc1nccc2cc(Br)ccc12 306930129 BNZRFLMNPXIRMT-UHFFFAOYSA-N 226.048 3.136 0 30 BGAC CCCOc1ccc2c(c1)C[C@H](C)N[C@@H]2C 82785495 LSCPXXITGHPXSH-WDEREUQCSA-N 219.328 3.071 0 30 BGAC CCC[C@H](c1cccc(O)c1)[C@@H]1CCN(C)C1 33867956 BIOSACPTBMYVEM-UKRRQHHQSA-N 233.355 3.228 0 30 BGAC CCC[C@@H](Oc1ccc(Cl)cc1C)C(=O)O 66055864 ZHZGAUZWQHJWOG-LLVKDONJSA-N 242.702 3.281 0 30 BGAC C[C@@H]1CC[C@]2(C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)O1 256410937 CYMMPGKBOROHLH-UCKQBZRPSA-N 206.329 3.380 0 30 BGAC O=C(Nc1csc2ccccc12)NC1CC1 159397 YIPYEHXTQXSVAU-UHFFFAOYSA-N 232.308 3.185 0 30 BGAC CC(=O)O[C@H](C)C(C)(C)Cc1ccccc1 6035999 QLKMBJWEWZIWQJ-LLVKDONJSA-N 220.312 3.207 0 30 BGAC COc1ccc(NCc2ccccc2)cc1OC 19908847 ISFAKKYTEKYAMC-UHFFFAOYSA-N 243.306 3.316 0 30 BGAC Cc1cccc(-n2nc(-c3ccco3)cc2N)c1 20284791 GZCSCZTZGDDDSJ-UHFFFAOYSA-N 239.278 3.023 0 30 BGAC c1ccc(C2CCC3(CC2)OCCO3)cc1 21984617 PSNYNMATNZGQSI-UHFFFAOYSA-N 218.296 3.087 0 30 BGAC C[C@@]1(Cc2ccc(Cl)c(F)c2)CCCN1 134345133 DEEYDYMOOUAFJT-LBPRGKRZSA-N 227.710 3.164 0 30 BGAC CCc1cc(I)ccc1C 224069311 CMGJEWGQEDSFPM-UHFFFAOYSA-N 246.091 3.162 0 30 BGAC CCCCCOC(=O)c1ccc(C)cc1O 33637117 VVBBTBUELOAEDJ-UHFFFAOYSA-N 222.284 3.048 0 30 BGAC O=C1CCC[C@@H]1c1ccc(Br)cc1 38218958 JYANSFIFWZNVFJ-SNVBAGLBSA-N 239.112 3.286 0 30 BGAC O=C(Nc1cccc(F)c1)c1ccccc1S 39073031 KTDFIJXMJAXZMV-UHFFFAOYSA-N 247.294 3.367 0 30 BGAC CCc1cc(Oc2ccccc2)cc(N)c1O 39102864 FJMAWWONFHKONM-UHFFFAOYSA-N 229.279 3.329 0 30 BGAC O=C/C=C/C=C/C/C=C/C/C=C/CCCC(=O)O 96341814 CNXCBELVIOVCAD-GRLPUFMBSA-N 248.322 3.445 0 30 BGAC COC(=O)[C@H]1CCC[C@H]2C1=CCCC2(C)C 197720899 HRIQOBOIPVQKCV-RYUDHWBXSA-N 222.328 3.322 0 30 BGAC c1ccc2c(c1)O[C@H]1c3ccccc3[C@H]1O2 6117485 SSPWYTLOLFBHPK-OKILXGFUSA-N 210.232 3.254 0 30 BGAC O=C1Nc2ccccc2/C1=C\[C@H]1C[C@H]2C=C[C@H]1C2 100242005 SHMJVHGBOKXAFD-NHBGNBJLSA-N 237.302 3.234 0 30 BGAC COc1ccccc1N1CCNc2ccccc21 259317486 MOIHSPFYOWNDCP-UHFFFAOYSA-N 240.306 3.259 0 30 BGAC O=C1c2ccccc2COc2ccc(Cl)cc21 332574 KIEQOHOJVVIDNO-UHFFFAOYSA-N 244.677 3.463 0 30 BGAC C/C=C/CC[C@@](C)(OC)C(=O)Oc1ccccc1 223667171 COQLOBBIVQAISB-MBVDDHJVSA-N 248.322 3.353 0 30 BGAC CC(C)C[C@H](C)C[C@H](CC(C)C)OCCO 1850302 VKKFWRYCMZBXIG-KBPBESRZSA-N 230.392 3.482 0 30 BGAC CCCOc1ccc2c(c1)C[C@@H](C)N[C@@H]2C 82785496 LSCPXXITGHPXSH-GHMZBOCLSA-N 219.328 3.071 0 30 BGAC CCCC1=C(N(C)C)c2cc3c(cc2C1)OCO3 5819830 RPIHQEMUCDCKPK-UHFFFAOYSA-N 245.322 3.044 0 30 BGAC COc1ccc(OCc2ccccc2)cc1OC 34445387 UDMVNTNJIKGEKN-UHFFFAOYSA-N 244.290 3.283 0 30 BGAC in-vitro CN[C@@H]1CCCc2ccc(Br)cc21 36427541 NIJJBISNXZZKOQ-LLVKDONJSA-N 240.144 3.046 0 30 BGAC C=C(C(=O)OC1=CCCC1)C1=CCCC1 82113866 HHNVJDSLBWUVLK-UHFFFAOYSA-N 204.269 3.264 0 30 BGAC CC1=C(C)[C@]2(F)C(F)(F)C(F)(F)[C@]12F 137234878 ZZIIKPOSXGWMMR-OLQVQODUSA-N 216.124 3.037 0 30 BGAC COc1nc(Cl)cc2cc(F)ccc12 215550465 SMCWFHMWYOVEGT-UHFFFAOYSA-N 211.623 3.036 0 30 BGAC Cc1ccc([C@H](C(=O)O)C(C)(C)C)cc1 114003920 LHFYPVWJMNBRGX-LLVKDONJSA-N 206.285 3.209 0 30 BGAC CC(C)(C)C(=O)N1CCC[C@H]1c1ccsc1 83924837 VWDLUSNCEWOCJC-NSHDSACASA-N 237.368 3.458 0 30 BGAC in-vitro CCCC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 267330490 YMXRBJAUZVMBOC-NJMOYASZSA-N 222.328 3.154 0 30 BGAC CCOC(=O)[C@H]1C(C)(C)[C@@]12C=Cc1ccccc12 34065050 ILSQQIOQNIKPAG-XJKSGUPXSA-N 242.318 3.170 0 30 BGAC Oc1ccc(-c2ccc(F)cc2)cc1F 47204488 FFWWGEFPDLIWEG-UHFFFAOYSA-N 206.191 3.337 0 30 BGAC CCCC(=O)O[C@@H](CC)c1ccccc1 1850768 SNUDRKNHOSAKGS-LBPRGKRZSA-N 206.285 3.481 0 30 BGAC endogenous,in-man O=[N+]([O-])c1ccc(O[C@H]2[C@H]3C[C@@H]3[C@H]3CC[C@@H]23)cc1 198663343 GQGCBORJUDIMNW-MQLXINIDSA-N 245.278 3.018 0 30 BGAC CC[C@](C)(N)Cc1cccc(C(F)(F)F)c1 33868249 CRAOLAMDWMFNOZ-NSHDSACASA-N 231.261 3.375 0 30 BGAC CC(=S)Nc1ccc2nc(C)sc2c1 45238146 HCVHFIUZVBRPHC-UHFFFAOYSA-N 222.338 3.364 0 30 BGAC C[C@@](F)(C(=O)O)c1cccc(Cl)c1Cl 958753454 BGQOCQRWGGEHQM-VIFPVBQESA-N 237.057 3.263 0 30 BGAC CCCCCCOC(=O)c1ccccc1OC 32155562 UMXZQFHEWNEFNM-UHFFFAOYSA-N 236.311 3.432 0 30 BGAC Cc1cc(Br)c(Cl)c(C(=O)O)c1 34751180 WWBCWHSPJLLRAB-UHFFFAOYSA-N 249.491 3.109 0 30 BGAC CC(C)CCCCCOC(=O)CCCC(=O)O 38656986 CTXSTFRGAWSIFV-UHFFFAOYSA-N 244.331 3.001 0 30 BGAC CC1=CC[C@H]([C@H](C)C[C@H]2CCC(=O)O2)CC1 33610953 QHJBCNKYSABBGA-FRRDWIJNSA-N 222.328 3.465 0 30 BGAC CC(C)CCC[C@H](C)[C@@H]1CCCOC1=O 33637132 PBJIRSQPYIGFLC-RYUDHWBXSA-N 212.333 3.402 0 30 BGAC C=CC(=O)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 5157579 ZKPBJHSNKLZLCD-QJPTWQEYSA-N 208.301 3.075 0 30 BGAC Cc1cccc(OC(=O)C2CCCCC2)c1 5834647 WSOGYYKXYMIDJU-UHFFFAOYSA-N 218.296 3.481 0 30 BGAC Cc1onc(-c2ccsc2Cl)c1C(=O)O 38611229 PJPKUIGUNDJSLO-UHFFFAOYSA-N 243.671 3.063 0 30 BGAC O=C1[C@H](C(F)(F)F)CCC[C@H]1C(F)(F)F 197183266 KUASYXJTQXDQFR-RFZPGFLSSA-N 234.139 3.096 0 30 BGAC CC1=CC[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)CC1 14859992 RKBAYVATPNYHLW-KCQAQPDRSA-N 238.371 3.441 0 30 BGAC endogenous,in-man CCOc1ccc(-c2cnc(Cl)[nH]2)cc1F 259174071 VOWVIOCLBHDUCN-UHFFFAOYSA-N 240.665 3.268 0 30 BGAC Brc1cccc(C2CCOCC2)c1 72193171 IPBWKEYGWQHXEC-UHFFFAOYSA-N 241.128 3.343 0 30 BGAC COC(=O)[C@H](C)CCc1cc(C)ccc1C 141693019 CBXSIOGUXFIPKP-GFCCVEGCSA-N 220.312 3.045 0 30 BGAC Clc1nc(Cl)c(Br)s1 204685390 VXWJHQWLNFDPAC-UHFFFAOYSA-N 232.917 3.212 0 30 BGAC Brc1ccc2c(c1)[C@H]1C=C[C@H]2O1 100185669 HSVGKYBQKBHYEU-NXEZZACHSA-N 223.069 3.131 0 30 BGAC CC[C@@H]1[C@@H]2Cc3ccccc3[C@]1(CC)CCN2 100264123 DXMJOBOFRQTVHL-VNQPRFMTSA-N 229.367 3.279 0 30 BGAC O=C(c1cccc(Cl)c1F)C(F)(F)F 106406273 AFINILYUQZVNMK-UHFFFAOYSA-N 226.556 3.224 0 30 BGAC CC1(C)OCc2ccc(Br)cc2O1 149908856 WTWXQLQBLUPRJS-UHFFFAOYSA-N 243.100 3.094 0 30 BGAC Cc1ccc(-c2cc(Br)on2)cc1 217064167 FDOIDGDPIWGRKV-UHFFFAOYSA-N 238.084 3.413 0 30 BGAC COC(F)(F)C(F)(F)c1ccc(Cl)nc1 958617997 JSGFAPFAUVWSEH-UHFFFAOYSA-N 243.587 3.066 0 30 BGAC O=C(C=Cc1ccco1)Nc1ccccc1F 2265239504 OCYLFWAMSCGFLB-UHFFFAOYSA-N 231.226 3.071 0 30 BGAC CC1=CC(=O)O[C@]2(C[C@@H](C)CC[C@@H]2C(C)C)O1 2526203 WEUGLSGCWUMGED-SUHUHFCYSA-N 238.327 3.252 0 30 BGAC Cc1cnc2cccc([N+](=O)[O-])c2c1Cl 34117075 CDWKPDLJNIANPE-UHFFFAOYSA-N 222.631 3.105 0 30 BGAC in-vitro CCOP(=O)(OCC)c1ccc(C)c(C)c1 34582261 OVDYSUKBHLHBSR-UHFFFAOYSA-N 242.255 3.195 0 30 BGAC CC1(C)C[C@@H]2C(=O)c3ccccc3[C@H]2C1 149946959 CZEXQRHRIRBSAI-NEPJUHHUSA-N 200.281 3.403 0 30 BGAC Cc1cccc2nc(-c3ccccc3)oc(=O)c12 152190 AQVDVCGLXXGBPF-UHFFFAOYSA-N 237.258 3.163 0 30 BGAC Nc1ccc(-c2cccc(Br)c2)cn1 96962270 NOUVJQWZYJECPB-UHFFFAOYSA-N 249.111 3.093 0 30 BGAC in-vitro Cc1ccccc1OC(=O)c1cccc(C)c1O 33608425 KFCUPCVFZAWPRP-UHFFFAOYSA-N 242.274 3.228 0 30 BGAC CC[C@@H](Oc1cc(Cl)cc(Cl)c1)C(=O)O 37374070 XBQZTXIEWGIKFR-SECBINFHSA-N 249.093 3.235 0 30 BGAC C[C@@H]1C[C@@]23C[C@H]1C(=O)[C@@H]2CCCC3(C)C 606573425 KECSZPXAXJKCSD-NJBDSQKTSA-N 206.329 3.428 0 30 BGAC CC(=O)OC[C@@H]1C[C@H](C(C)C)CC=C1C 5767290 UJOATSGMIACOJR-OLZOCXBDSA-N 210.317 3.178 0 30 BGAC Nc1ccc(SC2CCCC2)c(F)c1 37194601 OEULMNOKUHBVQN-UHFFFAOYSA-N 211.305 3.443 0 30 BGAC Cc1c(Br)ccc2c1CCCN2 95930592 METMKNFOLFCDJY-UHFFFAOYSA-N 226.117 3.116 0 30 BGAC COC(=O)[C@@H]1C/C(=C\c2ccccc2)C[C@H]1C 223662120 UZKIHSNQACXHHX-OIVWFDOYSA-N 230.307 3.289 0 30 BGAC Cc1cccc(NC(=S)N2CCC(C)CC2)c1 128643 IMOGHSBLILBAQB-UHFFFAOYSA-N 248.395 3.424 0 30 BGAC Cc1cc(-c2ccc(Cl)cc2)[nH]c1C(=O)O 536555925 WYHXKRNGYLCKKU-UHFFFAOYSA-N 235.670 3.342 0 30 BGAC Cc1cc2c(F)c(F)c(F)c(F)c2[nH]1 2539083 KIVIMAMVSYJCOO-UHFFFAOYSA-N 203.138 3.033 0 30 BGAC O=c1c(-c2ccc(O)cc2)coc2ccccc12 13555056 BJDQPQWMJZEAPE-UHFFFAOYSA-N 238.242 3.166 0 30 BGAC in-vitro O=C1CCCc2cc(OC(F)(F)F)ccc21 116879346 RIRDJSLCCPPYKA-UHFFFAOYSA-N 230.185 3.104 0 30 BGAC in-vitro CS[C@@]1(C)CC[C@H](C(C)C)C(=O)C1 5761444 KYJOFNFLQSJNHO-KOLCDFICSA-N 200.347 3.133 0 30 BGAC C(=C1\CCCCC12OCCO2)\c1ccccc1 38642618 WSTQUIZIWKMGSP-WYMLVPIESA-N 230.307 3.387 0 30 BGAC O=C(O)c1nc2cc(C(F)(F)F)ccc2s1 141615600 ONMLBVIBBVDKTA-UHFFFAOYSA-N 247.197 3.013 0 30 BGAC Brc1cnc2c(ccn2C2CC2)c1 205520415 SYGFTZXDDPYORE-UHFFFAOYSA-N 237.100 3.134 0 30 BGAC COc1ccc(Cl)c2nc(C)sc12 45236196 ZMCLFOKPJANGJC-UHFFFAOYSA-N 213.689 3.267 0 30 BGAC C[C@H](N)[C@@H](C)c1ccccc1C(F)(F)F 63029102 UQBSLKCKICAAGQ-SFYZADRCSA-N 217.234 3.156 0 30 BGAC in-vitro OCCCc1ccc(Cl)c(C(F)(F)F)c1 95629832 GRCCMHWVGGSIKB-UHFFFAOYSA-N 238.636 3.284 0 30 BGAC C[C@H]1C(N2CCCCC2)=Nc2ccccc21 100271484 LHTSBFACMKLNTM-LLVKDONJSA-N 214.312 3.320 0 30 BGAC CC(=O)OCC[C@H]1CC[C@H]2C[C@H]1C2(C)C 256081583 UZGHWQCIIVCZLR-GRYCIOLGSA-N 210.317 3.012 0 30 BGAC C1=C([C@H]2CCCCC23OCCO3)CCCC1 5133572 DWOHCTQVVVIMLI-CYBMUJFWSA-N 222.328 3.420 0 30 BGAC COC(=O)c1ccccc1NC1CCCCC1 34961100 SJXSNKDIVLBOKP-UHFFFAOYSA-N 233.311 3.218 0 30 BGAC in-vitro COC(=O)Sc1nc2ccccc2s1 45237611 WFHLJEXNRBLUBS-UHFFFAOYSA-N 225.294 3.155 0 30 BGAC CCC[N+]1=C[CH-]Oc2cc3c(O)cccc3cc21 96341927 BFQKRYLOCNUQMU-UHFFFAOYSA-N 241.290 3.224 0 30 BGAC FC(F)c1cscc1Br 215221486 ZWGZYQLSKPADEN-UHFFFAOYSA-N 213.046 3.448 0 30 BGAC CCSc1nc(C)c([C@@H](CC)C(=O)O)s1 669371718 TULFXUDKRQAMKW-SSDOTTSWSA-N 245.369 3.142 0 30 BGAC CC(C)COc1ccc([C@@H]2C[C@@H](C)CN2)cc1 3705137 PKDPZEJXGDPBMN-DOMZBBRYSA-N 233.355 3.392 0 30 BGAC CCCN(CCC)CN(CCC)CCC 19319190 NGCFMKFMMGSXJO-UHFFFAOYSA-N 214.397 3.188 0 30 BGAC CCC(=O)[C@@H](C)C(=O)[C@H](C)CC=C(C)C 31372546 IJGCQHHZHDMDOD-GHMZBOCLSA-N 210.317 3.163 0 30 BGAC CC(C)[C@H]1C(=O)C[C@H](C)[C@]12CC[C@H](C)C(=O)C2 105246356 AGUISGUERLMHFF-LWWSYDQCSA-N 236.355 3.243 0 30 BGAC FC(F)(F)C1(c2cccnc2)CCC1 2265385356 NGODPCUAOLLRRS-UHFFFAOYSA-N 201.191 3.066 0 30 BGAC Cc1ccc(C)c(C=Cc2nnc(C)o2)c1 2265233856 GGCZSMIOTPBZPY-UHFFFAOYSA-N 214.268 3.165 0 30 BGAC CC(C)CC(=O)O[C@@H](C)c1ccccc1 2563388 WYWVAOQKWGNZHN-NSHDSACASA-N 206.285 3.337 0 30 BGAC CC1(C)Cc2cc(C(C)(C)C)cc(O)c2O1 33610974 DNTDBYLWMUNDRX-UHFFFAOYSA-N 220.312 3.403 0 30 BGAC Oc1cccc(-c2cnc3ccccc3n2)c1 95934859 KMOLJNCMSIWPID-UHFFFAOYSA-N 222.247 3.002 0 30 BGAC C[C@]1(Cc2ccc(Cl)c(F)c2)CCCN1 134345116 DEEYDYMOOUAFJT-GFCCVEGCSA-N 227.710 3.164 0 30 BGAC CCC(=O)O[C@H]1CC(=C(C)C)CC[C@@H]1C 5768394 BJSRPZMUHWIMMD-JQWIXIFHSA-N 210.317 3.465 0 30 BGAC Cc1cccc2c1N[C@@H](c1ccccn1)C2 6895988 JYNVSIUURSFDOA-CYBMUJFWSA-N 210.280 3.099 0 30 BGAC CC(C)(C)C(=O)CCC(=O)c1ccccc1 21995442 IZBIILHAJJUBNU-UHFFFAOYSA-N 218.296 3.265 0 30 BGAC COc1ccc(-c2cccc(F)c2N)cc1OC 232137955 LPLFPYRJJWDGQY-UHFFFAOYSA-N 247.269 3.092 0 30 BGAC C[C@@H](C(=O)O)c1ccc(Oc2nccs2)cc1 1846293 RXZTWBVFHQLTBU-MRVPVSSYSA-N 249.291 3.124 0 30 BGAC in-man COc1cccc2ccnc(Br)c12 71482526 VAEDWVLWLKIXEX-UHFFFAOYSA-N 238.084 3.006 0 30 BGAC CCCCC(=O)N(C)C[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C 256766075 OBNUNRDHJJUGLP-ZOBORPQBSA-N 237.387 3.317 0 30 BGAC Cc1ccc(C)c([C@@H](C(=O)O)C(C)C)c1 19726428 LZMMILZUEOICIQ-LBPRGKRZSA-N 206.285 3.128 0 30 BGAC COc1ccc(F)c2nc(Cl)ccc12 87287296 FQSXIMYTYQXDIV-UHFFFAOYSA-N 211.623 3.036 0 30 BGAC Brc1nc2c(s1)CCCCC2 33975768 NTZSXLNKZILSFZ-UHFFFAOYSA-N 232.146 3.175 0 30 BGAC O=C(O)c1cccc2sc(C(F)(F)F)nc12 217853722 JFVHMQXKZFMJLR-UHFFFAOYSA-N 247.197 3.013 0 30 BGAC CC(=O)[C@H](C)C[C@]1(C)CC[C@H]2[C@H](C1=O)C2(C)C 256083213 JLDMXUUKIJKVPA-FQMFCJFBSA-N 236.355 3.243 0 30 BGAC Cc1sc(C(F)(F)F)nc1Br 709930921 KUGQORHKENIXQI-UHFFFAOYSA-N 246.051 3.233 0 30 BGAC CCCCCC[C@@H]1CCOC(C)(C)O1 2581142 NTQWEWCCBORJBD-LLVKDONJSA-N 200.322 3.498 0 30 BGAC Cc1ccc2c(c1)[C@@H](N)CC1(CCCCC1)O2 11730166 QHMOCKRHFKEFOW-ZDUSSCGKSA-N 231.339 3.480 0 30 BGAC Cn1c(C(=O)c2ccccc2)cc2ccccc21 32256793 NMPRIZDUHXAJTF-UHFFFAOYSA-N 235.286 3.409 0 30 BGAC Cc1ccc2c(c1C)OCCC[C@H]2NC1CC1 35653656 CSKMMMCBFDVUKM-CQSZACIVSA-N 231.339 3.269 0 30 BGAC O=C1CC(c2cccc(C(F)(F)F)c2)C1 84192943 YXFAJJYFSJEVQY-UHFFFAOYSA-N 214.186 3.152 0 30 BGAC CC1(C)C[C@@H](NCc2ccccc2)C(C)(C)O1 94422261 MAAYZBWOBUSFQI-CYBMUJFWSA-N 233.355 3.122 0 30 BGAC in-vitro Fc1ccc2oc(Br)cc2c1 215405645 HWCUPICHJGSWJV-UHFFFAOYSA-N 215.021 3.334 0 30 BGAC COCCNc1cc(Cl)ccc1Cl 20038866 DFEMHGYLXQRURP-UHFFFAOYSA-N 220.099 3.052 0 30 BGAC in-vitro [O-][n+]1ccc(-c2ccc(C(F)(F)F)cc2)cc1 95935465 YZMHTFXQZHZJSM-UHFFFAOYSA-N 239.196 3.006 0 30 BGAC C[C@]1(c2ccc(F)c(Br)c2)CCO1 958691586 BTRDHHZXGFRKIF-SNVBAGLBSA-N 245.091 3.224 0 30 BGAC CCC[C@@]1(c2cccc(O)c2)CCN(C)C[C@H]1C 1941 RTOHPIRUUAKHOZ-CZUORRHYSA-N 247.382 3.402 0 30 BGAC COC(=S)c1cc(Cl)cc(Cl)c1 35973680 PMGFOPSYGWNQLZ-UHFFFAOYSA-N 221.108 3.315 0 30 BGAC CCO[C@@H]1C[C@@H](C)Nc2ccc(C)cc21 39099362 HGKYVZNOMXOEKP-ZWNOBZJWSA-N 205.301 3.277 0 30 BGAC Cc1ccc([C@@H]2CC(=O)C23CCC3)cc1 700887665 CYNHCHOCSBAZKG-LBPRGKRZSA-N 200.281 3.222 0 30 BGAC CN(C)C(=S)Nc1cccc2ccccc12 6371816 HZBFIAGEXNGKHJ-UHFFFAOYSA-N 230.336 3.098 0 30 BGAC C/C(=C\c1cccc(C(F)(F)F)c1)[N+](=O)[O-] 21304221 KDMSDFWVSIRTOL-FNORWQNLSA-N 231.173 3.343 0 30 BGAC Cc1cc(OCc2ccccc2)nc(Cl)n1 52813847 NSRUAVFRZLOKLL-UHFFFAOYSA-N 234.686 3.017 0 30 BGAC Cc1ccccc1NC(=O)NCc1cccs1 171051 HHSDEBRCYYNJSH-UHFFFAOYSA-N 246.335 3.378 0 30 BGAC C[C@@](O)(c1ccc(Br)cc1)C1CC1 2024298 AKWHXCFLUPFEEX-NSHDSACASA-N 241.128 3.067 0 30 BGAC Cc1cc(Br)ccc1N1CCCC1 124084727 RPRHUPUPVKKDFB-UHFFFAOYSA-N 240.144 3.358 0 30 BGAC FC(F)(F)c1ccnc(-c2ccccc2)n1 66227 FOXYSQZDVZSHOK-UHFFFAOYSA-N 224.185 3.162 0 30 BGAC CC(=O)OC1CCC(c2ccccc2)CC1 1748023 BPTLOURWNCPYTR-UHFFFAOYSA-N 218.296 3.276 0 30 BGAC CCOC(=O)C[C@@H]1C[C@H](C)CC(C)(C)C1 5855768 IETOGGAMSCXJPG-QWRGUYRKSA-N 212.333 3.402 0 30 BGAC C[C@@H](O)c1cc(F)c(Cl)cc1Cl 21952758 MNZGIFONSZRANH-SCSAIBSYSA-N 209.047 3.186 0 30 BGAC CC(C)(C)c1cccc(C(C)(C)CN)c1 238125394 ILNQXNIREIZWDU-UHFFFAOYSA-N 205.345 3.220 0 30 BGAC C[C@@H]1CC[C@@]2(C)[C@@H](O)[C@H]3CC[C@@]2(C)[C@H]1C3 256350990 BWHOSYVFAXOIRI-ORWNZLQRSA-N 208.345 3.220 0 30 BGAC CC(=O)Nc1cccc(Nc2ccccc2)c1 21999256 XZMWUQGDKDBRCS-UHFFFAOYSA-N 226.279 3.389 0 30 BGAC Cc1cc(Nc2ccccc2)nc(Cl)n1 3625541 YSEHCMSEPMBOGK-UHFFFAOYSA-N 219.675 3.182 0 30 BGAC CC(C)C(O)(Cc1ccccc1)C(C)C 5359381 SCUFFASZSQKIIG-UHFFFAOYSA-N 206.329 3.272 0 30 BGAC CNn1cc(-c2ccccc2)c2ccccc21 5996637 IFFICPQMTHKYEI-UHFFFAOYSA-N 222.291 3.482 0 30 BGAC C/C(=C\c1ccccc1)C(=O)N1CCC[C@H](C)C1 6267915 ZXXFDMQZELJAEV-UQRISPGASA-N 243.350 3.348 0 30 BGAC C[C@@H]1CC[C@@]2(O)[C@@H]1[C@@H]1[C@@H](CC[C@H]2C)C1(C)C 242648400 QWRTXOOFEHOROQ-CGNPOWQISA-N 222.372 3.466 0 30 BGAC biogenic Cc1ccc(N=c2ssnc2Cl)cc1 254528394 NMXUDKKDUSZJDB-UHFFFAOYSA-N 242.756 3.399 0 30 BGAC C[C@@H]1CC[C@@]2(C)[C@H](O)[C@H]3CC[C@@]2(C)[C@H]1C3 256350998 BWHOSYVFAXOIRI-XNJGVTPASA-N 208.345 3.220 0 30 BGAC CC(C)CCOC(=O)CCCc1ccco1 95619718 RDRMEIURGDBOHW-UHFFFAOYSA-N 224.300 3.192 0 30 BGAC endogenous,in-man c1ccc(C2CC2)c(C[C@@H]2CCCCN2)c1 694089880 WRXUPQOJTMDJGD-AWEZNQCLSA-N 215.340 3.249 0 30 BGAC CCCC[C@H](N)CCC(=O)c1ccccc1 2265364162 LUYILOFVDYRUFG-ZDUSSCGKSA-N 219.328 3.167 0 30 BGAC FC1(CCCc2ccccc2)CCNCC1 98179169 QRMOAPDIXKKTAG-UHFFFAOYSA-N 221.319 3.101 0 30 BGAC OCc1ccc(Oc2cc(F)ccc2F)cc1 71167939 LFVBVFBPPFNAIO-UHFFFAOYSA-N 236.217 3.249 0 30 BGAC O=N[C@@H](Cl)c1c(F)cccc1Cl 80028674 ALPKHJXXNKPQQB-SSDOTTSWSA-N 208.019 3.483 0 30 BGAC CC(C)(C)[C@]1(O)C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 250703478 OVTMMWBQALGBLP-JLDUMIBSSA-N 208.345 3.220 0 30 BGAC Fc1cnc(C(F)(F)F)cc1Br 306753307 MAXDPUAKHCTLDZ-UHFFFAOYSA-N 243.985 3.002 0 30 BGAC Clc1ccc(-c2ccc(Cl)cn2)nc1 34100152 HYCKHRIFJYTAEM-UHFFFAOYSA-N 225.078 3.450 0 30 BGAC O=C(O)c1ccc(-c2ccc(Cl)s2)cn1 87336969 UZZLUZVXTOVNGS-UHFFFAOYSA-N 239.683 3.162 0 30 BGAC Cc1c(CO)cccc1OCc1ccccc1 113772586 FSPOUEPIDNNKTD-UHFFFAOYSA-N 228.291 3.066 0 30 BGAC CCNc1c(Cl)c(C)nc(C)c1Cl 32235792 LGEGEQGAVXXRNA-UHFFFAOYSA-N 219.115 3.437 0 30 BGAC O=Cc1ccc(OC(F)F)c(OC2CCC2)c1 39325626 BMFYWBXIAYGBBE-UHFFFAOYSA-N 242.221 3.032 0 30 BGAC in-vitro c1ccc(-c2csc([C@@H]3CCCCN3)n2)nc1 53251589 YDUOLTIXGCXRIS-NSHDSACASA-N 245.351 3.020 0 30 BGAC CCCCOC1=C[C@H](OC)c2ccccc2C1=N 238790223 UXQUZPRZWHMGTP-ZDUSSCGKSA-N 245.322 3.456 0 30 BGAC N=C1c2ccccc2CN1c1ccc(F)cc1 20255081 WPVDVKKMNBHPOQ-UHFFFAOYSA-N 226.254 3.171 0 30 BGAC C[C@@H]1O[C@@H](Cc2ccccc2)O[C@H](C)[C@H]1C 256002815 SZDSPAWGINTJBP-IUJZWZRDSA-N 220.312 3.015 0 30 BGAC CCC[C@H]1C[C@@]1(N)c1ccc(Cl)cc1 86204944 KCXKNYHLEXPQGX-CMPLNLGQSA-N 209.720 3.314 0 30 BGAC in-vitro COC1=NC[C@H](c2ccccc2)C(C)(C)C1 675050599 ZQSADWPQDIIFSC-GFCCVEGCSA-N 217.312 3.245 0 30 BGAC CCOC(OCC)Oc1ccc(Cl)cc1 57625 XAFMQMCKWRIGTQ-UHFFFAOYSA-N 230.691 3.075 0 30 BGAC c1ccc(-c2ccc3c(c2)NCCO3)cc1 62525370 PVPVQAUOEPGDIC-UHFFFAOYSA-N 211.264 3.158 0 30 BGAC CC(C)(C)Oc1ccc(CC2CCNCC2)cc1 71562336 NGDCODKURTZYIZ-UHFFFAOYSA-N 247.382 3.406 0 30 BGAC Cc1cccc(NC(=O)C=Cc2ccco2)c1 2265239474 GOEUPWQRQKJXAJ-UHFFFAOYSA-N 227.263 3.240 0 30 BGAC Cc1ccc(CNCC2CCCCC2)o1 37248323 RUILPKFGWLKIJW-UHFFFAOYSA-N 207.317 3.258 0 30 BGAC Cc1nc(NC(=O)C(C)(C)C)ccc1Cl 95642743 SHWMSUABIYHWDT-UHFFFAOYSA-N 226.707 3.028 0 30 BGAC CC[C@H]1CC[C@@H]2CCc3ccccc3N12 39039462 RQECPVMZCYYSJU-STQMWFEESA-N 201.313 3.380 0 30 BGAC CC1(C)C[C@@](C)(c2ccccc2)CC1=O 196473720 SHZFCSMUTTUMRK-AWEZNQCLSA-N 202.297 3.333 0 30 BGAC C[C@H](/C=C1/C[C@H]2CC[C@@]1(C)C2(C)C)CO 238790093 BPFCFJIEYYCEKW-VWFPXDMQSA-N 208.345 3.387 0 30 BGAC C/C(=C\c1ccccc1C(F)(F)F)[N+](=O)[O-] 21304216 ZGTFTHNTJHWLGZ-VOTSOKGWSA-N 231.173 3.343 0 30 BGAC CN[C@@H]1C[C@@H](c2ccccc2)c2ccccc21 29483327 CQAWOEOUYHDAIL-JKSUJKDBSA-N 223.319 3.483 0 30 BGAC c1ccc2c(c1)C[C@@H]1c3ccccc3CCN1C2 31350177 BRLDZKPJJNASGG-QGZVFWFLSA-N 235.330 3.342 0 30 BGAC in-vitro Clc1ccc(Br)c2c1NCCC2 61691085 RMGDWFZAFAQKFJ-UHFFFAOYSA-N 246.535 3.461 0 30 BGAC CC(C)c1cc(N)cc(C(F)(F)F)c1 201830836 ZCKHPVDWSVPPOG-UHFFFAOYSA-N 203.207 3.411 0 30 BGAC C[C@@H]1CCc2nc(Br)sc2C1 76499709 CIBOTBULJGEUMO-RXMQYKEDSA-N 232.146 3.030 0 30 BGAC Cc1sc(N)c(C(=O)c2cccs2)c1C 80292 ANFQRMBWHBVDIF-UHFFFAOYSA-N 237.349 3.240 0 30 BGAC Fc1ccc(OCOc2ccc(F)cc2)cc1 167793 IQPHWXMTVHYWDP-UHFFFAOYSA-N 236.217 3.380 0 30 BGAC C[C@@H](CC(=O)O)c1cccc(Br)c1 96878122 CVXWVKRMNAFDGY-ZETCQYMHSA-N 243.100 3.027 0 30 BGAC C[C@@H]1CCC[C@@H](Cc2ccccc2)C1=O 39236412 RADVUEMOCLDJMY-YPMHNXCESA-N 202.297 3.234 0 30 BGAC BrC12CC(c3ccccc3)(C1)C2 220120059 GAYLHOPBARFKFK-UHFFFAOYSA-N 223.113 3.256 0 30 BGAC O[C@@H](CCCN1CCCCC1)c1ccsc1 3624698 MZGKGMBEJWEFID-ZDUSSCGKSA-N 239.384 3.048 0 30 BGAC CCC[C@@H](c1cccc(O)c1)[C@@H]1CCN(C)C1 33867955 BIOSACPTBMYVEM-HIFRSBDPSA-N 233.355 3.228 0 30 BGAC C1=CC[C@@H](C2OCC3(CC=CCC3)CO2)CC1 34154376 GGKXOBDOBZUKPG-WLYUNCDWSA-N 234.339 3.442 0 30 BGAC CCCCC(=O)N(C)C[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C 256766068 OBNUNRDHJJUGLP-XDQVBPFNSA-N 237.387 3.317 0 30 BGAC COc1cccc([C@H](N)C2CCCCC2)c1 37465994 MJDVLXWUVJECOQ-CQSZACIVSA-N 219.328 3.275 0 30 BGAC Fc1cc(OC2CC2)ccc1Br 95735986 CISWWHKALFFKPB-UHFFFAOYSA-N 231.064 3.129 0 30 BGAC C=C1c2ccccc2C(=O)N1Cc1ccccc1 34146888 MHQUUAZBQMWFKI-UHFFFAOYSA-N 235.286 3.313 0 30 BGAC CSc1cscc1Br 34423157 PHAJZWXEVBDUOL-UHFFFAOYSA-N 209.133 3.233 0 30 BGAC Clc1ccc2c(c1)-c1n[nH]cc1CS2 15924206 RQRFXLOZMGZIBS-UHFFFAOYSA-N 222.700 3.336 0 30 BGAC CC1(C)CCn2c(nc3ccccc32)C1 34450853 FNYQNZVMUROFSL-UHFFFAOYSA-N 200.285 3.009 0 30 BGAC CCOc1nc2cc(Cl)ccc2s1 45237182 MHULQQVVDUGETN-UHFFFAOYSA-N 213.689 3.348 0 30 BGAC COC(=O)c1cc(C2CCCCC2)sc1N 84193733 SVUCTYASPQFMPN-UHFFFAOYSA-N 239.340 3.165 0 30 BGAC in-vitro CC1(C)Cc2ccc(Br)cc2[C@H]1N 141644351 DJLYGKSAQUKOAN-SNVBAGLBSA-N 240.144 3.031 0 30 BGAC CCCc1ccc(-c2ccc(C(N)=O)cc2)cc1 91248 HYLOEVXSFHWEOX-UHFFFAOYSA-N 239.318 3.405 0 30 BGAC CC(C)C[C@H](C)C[C@@H](CC(C)C)OCCO 1850299 VKKFWRYCMZBXIG-UONOGXRCSA-N 230.392 3.482 0 30 BGAC Cc1ccc(-c2nc(C)c(C)c(=O)[nH]2)cc1Cl 13468348 QGPSVZCHYYQOKR-UHFFFAOYSA-N 248.713 3.016 0 30 BGAC Cc1cn[nH]c1-c1ccc(Br)cc1 38580635 ICJRBQCMYWPUHG-UHFFFAOYSA-N 237.100 3.148 0 30 BGAC C1=C([C@@H]2CCCCC23OCCO3)CCCC1 5133571 DWOHCTQVVVIMLI-ZDUSSCGKSA-N 222.328 3.420 0 30 BGAC Nc1c(Cl)cc(Cl)c2cccnc12 77216 MKGCGXTYVJCXAT-UHFFFAOYSA-N 213.067 3.124 0 30 BGAC CCC[C@@]1(c2cccc(C)c2)CCN(C)C1 3640410 FQBIPKOLTLNHDX-OAHLLOKOSA-N 217.356 3.368 0 30 BGAC CC(C)(C)c1ccc(Br)cc1N 19801650 YHMAZMCTRSJZOK-UHFFFAOYSA-N 228.133 3.329 0 30 BGAC CC1(Cc2ccccc2)CCC(=O)CC1 60237172 QTEIPGHFGRLGHG-UHFFFAOYSA-N 202.297 3.379 0 30 BGAC in-vitro O=C(O)C1CCC(Cc2ccccc2)CC1 116801566 GEULETLKTAXMIV-UHFFFAOYSA-N 218.296 3.120 0 30 BGAC O=C(Nc1ccc2ccccc2n1)c1ccco1 152085 WSADRJQHSLAUGY-UHFFFAOYSA-N 238.246 3.080 0 30 BGAC Oc1ccc(-c2cnc(-c3cccnc3)o2)cc1 900036 FUXBKWOAAPDDGE-UHFFFAOYSA-N 238.246 3.109 0 30 BGAC biogenic,in-vitro N[C@@H]1C=CC(c2ccccc2)(c2ccccc2)C1 6095990 VNNFYMJTSULIAJ-MRXNPFEDSA-N 235.330 3.260 0 30 BGAC COc1cc(Br)c2ccncc2c1 238454762 FBXSAFYZRCURIQ-UHFFFAOYSA-N 238.084 3.006 0 30 BGAC Oc1ccc([C@H]2COc3ccccc3C2)cc1 34027853 CEBCNQDOUUFDEX-CYBMUJFWSA-N 226.275 3.111 0 30 BGAC CCOCO[C@@H]1C[C@@H](C)CC(C)(C)C1 39111276 UNLXQJFUEVOBIS-GHMZBOCLSA-N 200.322 3.212 0 30 BGAC Cc1ccccc1OC(=O)C1CCCC1 364980 UGVXBKWUWXZBOP-UHFFFAOYSA-N 204.269 3.091 0 30 BGAC CCCCCOC(=O)c1ccccc1OC 5512857 TYLMQMJLOUNOGK-UHFFFAOYSA-N 222.284 3.042 0 30 BGAC CCCC[C@@H](Cc1ccccc1)OC(C)=O 5821893 VBVKRNQURKLZNX-AWEZNQCLSA-N 220.312 3.351 0 30 BGAC FC(F)(F)c1cnc2c(Cl)c[nH]c2c1 44713063 SCZQVAIFDUJVHU-UHFFFAOYSA-N 220.581 3.235 0 30 BGAC Fc1cc2c(cc1Br)CCC2 211880153 DEYRNJOEMBSLQP-UHFFFAOYSA-N 215.065 3.077 0 30 BGAC CCN(CC)C(=O)SCc1ccccc1 21990824 BKXRWLMGHBHCFY-UHFFFAOYSA-N 223.341 3.382 0 30 BGAC O=C(Oc1ccc(O)cc1)c1ccc(Cl)cc1 38591953 QODPSUCGKVLBCA-UHFFFAOYSA-N 248.665 3.265 0 30 BGAC Cc1n[nH]c(C)c1Oc1ccc(Cl)cc1 123140 QXLYWPSHWUVDSH-UHFFFAOYSA-N 222.675 3.472 0 30 BGAC CCCC(CCC)CC1CCN(CCO)CC1 1846093 RWMSXNCJNSILON-UHFFFAOYSA-N 241.419 3.297 0 30 BGAC in-man CC[C@]12CCN(C)[C@@H](Cc3ccccc31)[C@@H]2C 100264066 GBFRUGKHVNVNGU-VBNZEHGJSA-N 229.367 3.231 0 30 BGAC CC(C)(C)c1cccc([C@@H]2CCNC2)c1 145837456 PZQVLTNTQSGAEG-GFCCVEGCSA-N 203.329 3.061 0 30 BGAC O=C1CCc2c(F)ccc(SC(F)F)c21 1775937641 HETSWFDJDIQHOI-UHFFFAOYSA-N 232.226 3.269 0 30 BGAC CC[C@H](C)C(=O)Oc1ccc(CCC(C)=O)cc1 33608283 DTINVFQEAGADMV-NSHDSACASA-N 248.322 3.160 0 30 BGAC CCc1cc(O)c(OC)cc1[C@@H](C)CC 34268740 QYBGZFCAOYHVTH-VIFPVBQESA-N 208.301 3.477 0 30 BGAC F[C@@H](c1cccc(Cl)n1)C(F)(F)F 142598507 UUFWEBZPYLMDJL-LURJTMIESA-N 213.561 3.308 0 30 BGAC CCCCOC(=O)COc1ccc(Cl)cc1 3181000 GZKDUBJVOZXJOU-UHFFFAOYSA-N 242.702 3.062 0 30 BGAC Clc1cccc(Cl)c1Cc1c[nH]cn1 33876223 AWQNDSCEDWOTCX-UHFFFAOYSA-N 227.094 3.307 0 30 BGAC CC(C)(C)C(=O)Nc1cc(Cl)c(Cl)cn1 38998950 FRMVYHSNVIYKNI-UHFFFAOYSA-N 247.125 3.373 0 30 BGAC N#Cc1ccc(OC(=O)C2CCCCC2)cc1F 66805256 GOEQUGKNPZMAKX-UHFFFAOYSA-N 247.269 3.183 0 30 BGAC C/C=C/C(=O)O[C@H]1CCC[C@H]1C1CCCC1 33953538 IBCFURUUOKXNFW-NLNDZEDMSA-N 222.328 3.465 0 30 BGAC N[C@H]1CCCc2cc(Cl)c(Cl)cc21 95642287 MWHCNDHYTRDREW-JTQLQIEISA-N 216.111 3.330 0 30 BGAC CC(C)(C(=O)O)C(C)(C)c1ccccc1 206119233 QTPYRGILGMEPKC-UHFFFAOYSA-N 206.285 3.075 0 30 BGAC C[C@H]1C[C@H](C)CN(c2cnc3ccccc3n2)C1 74881 MULOMKRPUBEFNZ-RYUDHWBXSA-N 241.338 3.112 0 30 BGAC Cc1nn(-c2ccccc2)c2sccc12 246359 SYEOQTDIMFRJQI-UHFFFAOYSA-N 214.293 3.395 0 30 BGAC Cc1ccc([C@@H]2NCCc3ccccc32)cc1 2391828 OMRKUZDQUXNJDA-INIZCTEOSA-N 223.319 3.230 0 30 BGAC CCCC[C@H]1C[C@@H](CCCC)OCO1 32184315 UCPAZYFDPOUDHP-TXEJJXNPSA-N 200.322 3.498 0 30 BGAC CCO[C@H]1C[C@H](C)Nc2ccc(C)cc21 39099361 HGKYVZNOMXOEKP-GWCFXTLKSA-N 205.301 3.277 0 30 BGAC Nc1c(Cl)cc(F)cc1C(F)(F)F 47843949 RUZIHSFQQGFKRE-UHFFFAOYSA-N 213.561 3.080 0 30 BGAC Cc1ccc2c(c1)[C@H](N)CC1(CCCCC1)O2 11730165 QHMOCKRHFKEFOW-CYBMUJFWSA-N 231.339 3.480 0 30 BGAC Clc1nc(Cc2ccccc2)cs1 70601622 RBQKNRCVVQUQEQ-UHFFFAOYSA-N 209.701 3.387 0 30 BGAC Clc1nc2ncc(Br)cc2s1 89229334 QKBMJZODSYDEFC-UHFFFAOYSA-N 249.520 3.107 0 30 BGAC CCC[C@@H]1C[C@H](OCC)O[C@H](CCC)O1 5839791 RPALXJBZCMATOD-IJLUTSLNSA-N 216.321 3.081 0 30 BGAC CCC[C@]1(c2cccc(O)c2)CCN(C)[C@H]1C 263589631 OBYDMLRGRMBDKW-WFASDCNBSA-N 233.355 3.154 0 30 BGAC O=C(O)Nc1ccccc1-c1ccccc1 32233423 QMOVGVNKXUTCQU-UHFFFAOYSA-N 213.236 3.444 0 30 BGAC CC(C)(C)[C@@H](N)CCc1cccc(F)c1 36988322 UMHUXQYCSVSMKI-LBPRGKRZSA-N 209.308 3.132 0 30 BGAC C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](CCO)(C3)C2 238438325 KHLNQUBFWFCMMK-KPWCQOOUSA-N 208.345 3.365 0 30 BGAC Cc1csc(=Nc2ccc(Cl)cc2)n1C 334157464 NTZZWUBXOUXQAY-UHFFFAOYSA-N 238.743 3.281 0 30 BGAC CCCCCc1ccc(C(=O)OC)cc1 5821131 STDGBCHZHMQCAE-UHFFFAOYSA-N 206.285 3.206 0 30 BGAC CCCc1cc(C=O)ccc1Br 21987116 ZFBAFYOQOUKSOK-UHFFFAOYSA-N 227.101 3.214 0 30 BGAC FC(F)CNc1cccc(Br)c1 37755778 HUUZYYUZLUQEED-UHFFFAOYSA-N 236.059 3.126 0 30 BGAC Cc1csc2ccc(Cl)cc2c1=O 47844190 CRMQGFYIVQOSFT-UHFFFAOYSA-N 210.685 3.223 0 30 BGAC in-vitro CC(=O)[C@H](C)C[C@]1(C)CC[C@@H]2[C@H](C1=O)C2(C)C 256083212 JLDMXUUKIJKVPA-CGEWXTDFSA-N 236.355 3.243 0 30 BGAC COC(=O)[C@](C)(Cc1ccccc1)C(C)C 44135098 ZLWHOWTZEHTXBS-CQSZACIVSA-N 220.312 3.064 0 30 BGAC CC1=CCC2=C(C)C(=O)O[C@]2(O)CC(C)=CCC1 1077997763 RNKGNLZCXUOTKL-OAHLLOKOSA-N 248.322 3.015 0 30 BGAC Cc1ccc2c(c1)[C@@H](N)CC1(CCCC1)O2 11730124 GNDXBTBITSCDAX-LBPRGKRZSA-N 217.312 3.090 0 30 BGAC CC[C@](OC)(c1cccc(O)c1)c1nccs1 34615893 XUJSTHPLYZTDJL-ZDUSSCGKSA-N 249.335 3.149 0 30 BGAC Cc1nc2c(C)c(C)c(C)c(C)c2nc1C 138568 QRQNHYFISFAVPV-UHFFFAOYSA-N 214.312 3.480 0 30 BGAC N[C@@H](c1ccc(C2CC2)cc1)C(F)(F)F 87013494 HDRPIUWJHWRYOU-JTQLQIEISA-N 215.218 3.126 0 30 BGAC COc1ccc(C2(N)CCCCCC2)cc1 33487413 ZLANZQXWMLXOFV-UHFFFAOYSA-N 219.328 3.203 0 30 BGAC in-vitro OCCCc1ccc(-c2ccccc2)cc1 82533667 XSOUQQQHMLZUOQ-UHFFFAOYSA-N 212.292 3.279 0 30 BGAC C[C@H]1CC[C@@]2(C)[C@@H](O)[C@H]3CC[C@@]2(C)[C@H]1C3 256350987 BWHOSYVFAXOIRI-LHEWDLALSA-N 208.345 3.220 0 30 BGAC CC(C)(C)C(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12 257157487 SARNDXMIYRKJOG-RXGFPQBGSA-N 234.339 3.176 0 30 BGAC NCc1cccc(Oc2cccc(F)c2)c1 59679631 HZQRKVJTELCYRU-UHFFFAOYSA-N 217.243 3.077 0 30 BGAC COc1cccc(C(=O)c2ccccc2)c1C 146840987 OOJLGFBCMCSUDZ-UHFFFAOYSA-N 226.275 3.235 0 30 BGAC CC(=O)CCc1ccc(OC(=O)CC(C)C)cc1 33608280 TXFRWSBGEBFNFP-UHFFFAOYSA-N 248.322 3.160 0 30 BGAC CCc1c(CCN(C)C)[nH]c2ccc(C)cc12 5956097 SXFIFTIAFXENDP-UHFFFAOYSA-N 230.355 3.143 0 30 BGAC O=c1[nH]c2cc(F)ccc2cc1-c1ccccc1 32099766 ACVUVFAPCDCHIR-UHFFFAOYSA-N 239.249 3.334 0 30 BGAC C[C@@H]1CC[C@]2(O)[C@H](C)CC[C@@H]3[C@H]([C@@H]12)C3(C)C 242648401 QWRTXOOFEHOROQ-RWXDJMAFSA-N 222.372 3.466 0 30 BGAC biogenic CN(C(=O)OC(C)(C)C)C1CCCCC1 75244764 NJCMYRUBEZOQTB-UHFFFAOYSA-N 213.321 3.186 0 30 BGAC BrC1=Cc2ccccc2CC1 113346218 AGCRAAGEEVNBDW-UHFFFAOYSA-N 209.086 3.369 0 30 BGAC CC[C@]1(C(=O)OC)CC(C)(C)c2ccccc21 32211743 YNOJPWNKTHBILL-HNNXBMFYSA-N 232.323 3.189 0 30 BGAC CC(C)(C)[C@@H]1CCCC[C@H]1OCCCCO 90156317 GFVWSUIPAJYAEG-CHWSQXEVSA-N 228.376 3.380 0 30 BGAC Cc1cc(Cl)ccc1N[C@@H]1CCO[C@H]1C 96034026 GTYTVFWCYRIHFR-JOYOIKCWSA-N 225.719 3.238 0 30 BGAC in-vitro Cc1cc2c(N)cccc2cc1Br 1565503607 KGNWKNVNNSQHGH-UHFFFAOYSA-N 236.112 3.493 0 30 BGAC C[C@@H](N)[C@H](C)c1ccccc1C(F)(F)F 63029101 UQBSLKCKICAAGQ-JGVFFNPUSA-N 217.234 3.156 0 30 BGAC in-vitro C[C@@H]1O[C@@H](C(C)(C)Cc2ccccc2)O[C@@H]1C 256001672 SLFGDPCCOZHKSS-IMRBUKKESA-N 234.339 3.405 0 30 BGAC Cn1c(=O)ccc2ccc(-c3ccccc3)cc21 514278534 LXNBUESRTNDOLS-UHFFFAOYSA-N 235.286 3.206 0 30 BGAC CC[C@H]1C[C@@H]1CCOC(=O)c1ccccc1 39102077 QFZQFRJDJIPGSX-AAEUAGOBSA-N 218.296 3.280 0 30 BGAC CCCOc1ccc2c(c1)C[C@@H](C)N[C@H]2C 82785498 LSCPXXITGHPXSH-MNOVXSKESA-N 219.328 3.071 0 30 BGAC CCn1ccc2ccc(Br)cc21 141223323 GFQPTVGPUTXTBG-UHFFFAOYSA-N 224.101 3.424 0 30 BGAC Cc1nc2c(F)cc(Br)cc2o1 147897528 YRIIBJDQDIQTAG-UHFFFAOYSA-N 230.036 3.038 0 30 BGAC CCCC(=O)OC[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 256306328 LFVHSFZDXRXNDS-ODXJTPSBSA-N 236.355 3.402 0 30 BGAC CC1(C)COP(=O)(Oc2ccccc2)OC1 1845587 VSKVZTVOVPEFOH-UHFFFAOYSA-N 242.211 3.247 0 30 BGAC CCC(=O)CCC(=O)c1ccc(Cl)cc1 21995452 GOPIHDJIGFSCCQ-UHFFFAOYSA-N 224.687 3.282 0 30 BGAC CC(C)CC(=O)O[C@H]1CCC=CCCC1 38646110 NOCIMGBKIKPXQV-LBPRGKRZSA-N 210.317 3.465 0 30 BGAC CC[C@@H](C)Oc1cc(C)nc(O[C@H](C)CC)n1 215507362 REXYFHHXRIRXKF-GHMZBOCLSA-N 238.331 3.140 0 30 BGAC COc1ccccc1C[C@@H](C)NCc1ccco1 31283463 RNCJWGNMKVTARX-GFCCVEGCSA-N 245.322 3.009 0 30 BGAC CC[C@@H](CO)c1ccc2c(c1)CCCC2 41213005 RGLJINNHJBJOBR-NSHDSACASA-N 204.313 3.051 0 30 BGAC CCCc1c(O)ccc2c(CC)noc12 72232949 DRKGLROZWQWRLV-UHFFFAOYSA-N 205.257 3.048 0 30 BGAC CCN[C@H](C)Cc1ccccc1C(F)(F)F 63034423 LKXHYVPQOWESNG-SECBINFHSA-N 231.261 3.246 0 30 BGAC IC=C1CCCCC1 135743961 RKHNNHCGGWQSDY-UHFFFAOYSA-N 222.069 3.269 0 30 BGAC Cc1ccc(CC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 6478895 ZLZKTMGCTCLVMV-ZIAGYGMSSA-N 245.366 3.042 0 30 BGAC FC(F)(NC1CC1)c1ccc(Cl)cc1 35570139 JWVRGESYVCMOMQ-UHFFFAOYSA-N 217.646 3.141 0 30 BGAC Clc1nc(-c2ccccc2Cl)no1 37926867 CYJHUZVIAQKYLV-UHFFFAOYSA-N 215.039 3.043 0 30 BGAC in-vitro CC[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C 39102737 LNTZIGGIYHQQSO-GHMZBOCLSA-N 227.348 3.432 0 30 BGAC Cc1cc(-c2ccccc2F)ccc1C(=O)O 47207134 ROKFCCBLVNJSMD-UHFFFAOYSA-N 230.238 3.499 0 30 BGAC CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)C1CCC1 4321612 YBHUPGZTPJLXBK-NJZAAPMLSA-N 235.371 3.118 0 30 BGAC N[C@@H]1CCc2c1ccc(Cl)c2Br 238627979 JLRTYJSCAWHGBW-MRVPVSSYSA-N 246.535 3.049 0 30 BGAC CCCC(=O)OC[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12 256334928 XTDIPJOCJZHMMU-XOBFJNJYSA-N 236.355 3.402 0 30 BGAC N[C@@H](CCC(F)(F)F)c1ccccc1 70917722 AJWAQBPTOKKZKY-VIFPVBQESA-N 203.207 3.029 0 30 BGAC Fc1ccc(N(CC2CC2)CC2CC2)cc1 725240097 YHIWDQOMJICFDN-UHFFFAOYSA-N 219.303 3.452 0 30 BGAC CCCO[P@]1(=O)COc2ccccc2O1 6274205 DZESKJKXULIOQK-OAHLLOKOSA-N 228.184 3.035 0 30 BGAC CCCc1c(C)nc(-c2cccc(C)c2)[nH]c1=O 18208607 JIBIEJGDSKGGAD-UHFFFAOYSA-N 242.322 3.006 0 30 BGAC O=C1CC(c2ccc(OC(F)(F)F)cc2)C1 59322801 GDWWQWDUGSHEAT-UHFFFAOYSA-N 230.185 3.032 0 30 BGAC CCNC(=O)[C@]1(C(C)C)CCCCC[C@@H]1C 5852717 UVRKUXJUOHSYTP-JSGCOSHPSA-N 225.376 3.365 0 30 BGAC COc1cc(F)ccc1NCc1ccccc1 42337607 JZBUWGJILZLVFT-UHFFFAOYSA-N 231.270 3.446 0 30 BGAC in-vitro O=C(O)[C@@H](F)c1ccc(Cl)cc1Cl 108279547 SGMWYPGLAVFOQA-ZETCQYMHSA-N 223.030 3.089 0 30 BGAC CC(F)(F)c1cc([N+](=O)[O-])ccc1Cl 117029390 BTTDCNQNVWHTGA-UHFFFAOYSA-N 221.590 3.360 0 30 BGAC O=N[C@H](Cl)c1c(F)cccc1Cl 80028677 ALPKHJXXNKPQQB-ZETCQYMHSA-N 208.019 3.483 0 30 BGAC C[C@H]1CCN2c3c(Cl)cccc3NC[C@H]2C1 229305520 CNOSMZVKRZCRLK-VHSXEESVSA-N 236.746 3.370 0 30 BGAC CCCc1cc(=O)c2ccc(Cl)c(C)c2[nH]1 32099930 TVFWHUFBDWZVOX-UHFFFAOYSA-N 235.714 3.442 0 30 BGAC COC(=O)c1cc(-c2ccc(C)cc2)ccc1N 82768094 PQMPAEXLNYUBPN-UHFFFAOYSA-N 241.290 3.031 0 30 BGAC CCNc1cc(Cl)c(Cl)cc1NC(C)=O 5853601 SFXFWZPDBVKUOF-UHFFFAOYSA-N 247.125 3.384 0 30 BGAC Cc1cc2c(cc(C)c3ccc(=O)oc32)o1 6070387 RINHXDAQQJHPOB-UHFFFAOYSA-N 214.220 3.156 0 30 BGAC O=C1CC=C(c2ccc(Cl)cc2)CC1 116926386 GAXFKHSPCKYIGD-UHFFFAOYSA-N 206.672 3.476 0 30 BGAC in-vitro N[C@@H](c1cc(Cl)ccc1Cl)C1CC1 3739234 VRSRQMBHNJEIJF-SNVBAGLBSA-N 216.111 3.403 0 30 BGAC CC1=CCC[C@@H](C(=O)CC(=O)CC(C)C)C1 5114589 QASVIWADBJDQAA-GFCCVEGCSA-N 222.328 3.307 0 30 BGAC CCCC[C@H](Cc1ccccc1)OC(C)=O 5822209 VBVKRNQURKLZNX-CQSZACIVSA-N 220.312 3.351 0 30 BGAC c1cc2c(cc1-c1cc3n(c1)CCCC3)OCO2 12357063 YXALXTKYNDKBCV-UHFFFAOYSA-N 241.290 3.220 0 30 BGAC O=C1CCC[C@@]2(C1)C[C@H]2c1ccccc1 39111292 HJYXAONTQXIVMD-UONOGXRCSA-N 200.281 3.303 0 30 BGAC CC1(C)O[C@H](OCc2ccccc2)C(C)(C)O1 96346993 MKFHISMFOBYVTP-LBPRGKRZSA-N 236.311 3.091 0 30 BGAC Cc1cc(Br)cc2c1CCC2 108324543 DLPWCQIMHZUKER-UHFFFAOYSA-N 211.102 3.246 0 30 BGAC O=P1(O)Oc2ccccc2-c2ccccc2O1 2512291 RMRHEPZUTYXELS-UHFFFAOYSA-N 248.174 3.225 0 30 BGAC CCC(=O)OCCC(C)(C)CC(C)C 5768252 XTUTYJWSYRBOJQ-UHFFFAOYSA-N 200.322 3.402 0 30 BGAC CC(C)(c1ccccc1)c1csc(N)n1 11833219 VARFGFLUZAGLDG-UHFFFAOYSA-N 218.325 3.051 0 30 BGAC C/C(=C\c1ccccc1Br)[N+](=O)[O-] 21304235 PJRAZNOJIMDDKU-VOTSOKGWSA-N 242.072 3.087 0 30 BGAC CCc1cccc([C@@H](C)c2ccccn2)n1 39101577 RRAJSFGXDIFPOZ-NSHDSACASA-N 212.296 3.191 0 30 BGAC Clc1ccc2nc(Br)cnc2c1 66347760 JYMWBDOULRMXOT-UHFFFAOYSA-N 243.491 3.046 0 30 BGAC C[C@H](c1cccc(Cl)c1)C1CCNCC1 85346283 BBMPCXVZCFFTJM-JTQLQIEISA-N 223.747 3.443 0 30 BGAC COC(=O)[C@H]1C/C(=C\c2ccccc2)C[C@H]1C 195759825 UZKIHSNQACXHHX-SYKXKWPBSA-N 230.307 3.289 0 30 BGAC Cc1cc(Br)cc(C(F)(F)F)n1 71864092 AVORHMWACJIOHE-UHFFFAOYSA-N 240.022 3.171 0 30 BGAC CC1=CC[C@H]([C@]2(C)CC[C@H](C(C)(C)O)O2)CC1 5767132 RKBAYVATPNYHLW-GUTXKFCHSA-N 238.371 3.441 0 30 BGAC endogenous,in-man CSC[C@@H](N)c1ccc(C(F)(F)F)cc1 55229642 MVRBFXYRJBBGAB-SECBINFHSA-N 235.274 3.068 0 30 BGAC CCCCOC(=O)/C=C/c1ccc(F)cc1 21995813 IYEAFHBANGFCLU-RMKNXTFCSA-N 222.259 3.182 0 30 BGAC FC(F)(F)c1cccc(NC2CCC2)n1 39325641 XQWLGXXGRSUAQU-UHFFFAOYSA-N 216.206 3.065 0 30 BGAC Cc1sc(Br)c(C)c1C 142945516 ODVGNPNMKTWAAJ-UHFFFAOYSA-N 205.120 3.436 0 30 BGAC O=C1CCC(=O)[C@@H]2[C@@H]3CCCC3=C3CCC[C@H]3[C@H]12 5191706 IVXUAWWMMYTWPE-BHTHQVBYSA-N 244.334 3.061 0 30 BGAC Cc1cc[n+](CCNc2ccccc2Cl)cc1 38635787 LCAJNHBHMKZUDO-UHFFFAOYSA-N 247.749 3.048 0 30 BGAC N[C@H]1CCc2cc(Cl)c(Br)cc21 238625508 KOCRJRQTCBCDAI-VIFPVBQESA-N 246.535 3.049 0 30 BGAC Nc1nc2c(s1)CC1(CCCCC1)CC2 39160120 AOMFBHWYJBBPEU-UHFFFAOYSA-N 222.357 3.165 0 30 BGAC CCCC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 267330495 YMXRBJAUZVMBOC-RXGFPQBGSA-N 222.328 3.154 0 30 BGAC Cc1ccc(SC(=O)c2cc(C)on2)cc1 121981 RMXYXKJDZCFPQL-UHFFFAOYSA-N 233.292 3.224 0 30 BGAC Nc1ccc(Sc2ccccc2N)cc1 5162259 SDFBOZZUDRGADA-UHFFFAOYSA-N 216.309 3.002 0 30 BGAC C[C@@H](C(=O)O)[C@@H](C)c1ccc(Cl)cc1 87926226 KAVNSHUXJODQBB-HTQZYQBOSA-N 212.676 3.164 0 30 BGAC C/C=C(/C)C(=O)OC/C=C/c1ccccc1 5132504 KRNURAJANZKGQN-QVSSJFJDSA-N 216.280 3.209 0 30 BGAC NCc1ccc(Sc2ccc(F)cc2)cc1 35720114 KJTXHQSTASGELX-UHFFFAOYSA-N 233.311 3.436 0 30 BGAC in-vitro O=C(O)c1nc2ccc(C(F)(F)F)cc2s1 75397962 WPCLUZKFINHELH-UHFFFAOYSA-N 247.197 3.013 0 30 BGAC OCC1([C@H]2CCCc3ccccc32)CCC1 1535869530 VQJAQFGFNOFTHJ-AWEZNQCLSA-N 216.324 3.269 0 30 BGAC O=C1CCCC[C@@H]1Sc1ccc(F)cc1 35181546 PXGULRCPZMXZAE-LBPRGKRZSA-N 224.300 3.430 0 30 BGAC N[C@H](c1ccccc1)c1cccc(OC(F)F)c1 36892196 WMSPWBYQVLEFCD-CYBMUJFWSA-N 249.260 3.336 0 30 BGAC CC(=O)[C@H](C)[C@@H](O)C[C@H](C)CCC=C(C)C 6036273 DBYVTQFXXWPQMN-DYEKYZERSA-N 226.360 3.345 0 30 BGAC C[C@@H](N)c1ccc(-c2ccc(N(C)C)cc2)cc1 38070079 TUQNAWCBQBBLDL-GFCCVEGCSA-N 240.350 3.439 0 30 BGAC in-vitro F/C(Br)=C/c1ccccc1 137170400 SWQFIDOJLLCOEV-SOFGYWHQSA-N 201.038 3.349 0 30 BGAC C[C@@H](COc1ccc(Cl)cc1)C(=O)Cl 138732273 JTYLHQDHIAWRJI-ZETCQYMHSA-N 233.094 3.120 0 30 BGAC Clc1ccccc1C[C@@H]1CCCCN1 3734696 UZBIBEMENMIFQP-NSHDSACASA-N 209.720 3.025 0 30 BGAC in-vitro COc1ccc2nc3c(c(N)c2c1)CCCCC3 5733906 RDDMAFNPIDJMBQ-UHFFFAOYSA-N 242.322 3.095 0 30 BGAC CSc1sc(SC)c(C)c(=O)c1C 15444002 CXMLVPCKQLTSMU-UHFFFAOYSA-N 232.395 3.169 0 30 BGAC CCOC(=O)[C@@H]1C(C)(C)[C@@]12C=Cc1ccccc12 34065049 ILSQQIOQNIKPAG-CZUORRHYSA-N 242.318 3.170 0 30 BGAC c1ccc(Cc2c[nH]c3ncccc23)cc1 79025620 GZMFYYLEABBTHR-UHFFFAOYSA-N 208.264 3.154 0 30 BGAC Fc1ncc(Br)cc1C(F)(F)F 307057646 ZKBFIHZBGWCNSD-UHFFFAOYSA-N 243.985 3.002 0 30 BGAC in-vitro O[C@H]1c2ccccc2CCCCC1(F)F 1535645129 VWCAUBIIMCTGHB-NSHDSACASA-N 212.239 3.082 0 30 BGAC CC[C@@](OC)(c1cccc(O)c1)c1nccs1 2576295 XUJSTHPLYZTDJL-CYBMUJFWSA-N 249.335 3.149 0 30 BGAC O=C1CC23CCCCCCC2(C1)CC(=O)C3 162769 PCXASZHJUJHLRY-UHFFFAOYSA-N 220.312 3.039 0 30 BGAC CCC(=O)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 5768341 OZTDQTXYXZFKJA-IJLUTSLNSA-N 210.317 3.299 0 30 BGAC CCO[C@@H]1CCc2ccccc2[C@H]1OCC 39098897 OJOFQHHEESKEEV-ZIAGYGMSSA-N 220.312 3.116 0 30 BGAC ON[C@@H](c1ccccc1)c1c[nH]c2ccccc12 1536221410 CWBCYMLKQCKXHO-HNNXBMFYSA-N 238.290 3.236 0 30 BGAC Cc1cc(=O)c2cc(Cl)ccc2s1 119662 ZZHSDABWPCCGQM-UHFFFAOYSA-N 210.685 3.223 0 30 BGAC CCC1(CC)[C@@H](OC)O[C@@H]1c1ccco1 39101411 JCUZNCSPTSXTMJ-MNOVXSKESA-N 210.273 3.130 0 30 BGAC CCc1nc2cc(C)c(C)cc2nc1CC 90498 ZTBLTIJGFQXHCA-UHFFFAOYSA-N 214.312 3.371 0 30 BGAC c1ccc(Sc2ncnc3ccsc23)nc1 116681 ZTUASKVDSYNCBG-UHFFFAOYSA-N 245.332 3.238 0 30 BGAC CC(=O)Nc1ccc(-c2ccccc2)cc1O 29476362 USYQPRSFXFKSHI-UHFFFAOYSA-N 227.263 3.018 0 30 BGAC CCC[C@H](c1cccc(O)c1)[C@H]1CCN(C)C1 33867958 BIOSACPTBMYVEM-DZGCQCFKSA-N 233.355 3.228 0 30 BGAC C[C@]1(CCCc2ccccc2)CCCN1 85698260 QNWOJYMOHUQYSZ-AWEZNQCLSA-N 203.329 3.151 0 30 BGAC CC(=O)NC=C1c2ccccc2-c2ccccc21 201390948 SHEDMMHYMHLVCT-UHFFFAOYSA-N 235.286 3.192 0 30 BGAC O=C(O)c1cc(Cl)c(Cl)c(Cl)c1O 2245246 LTBFHRWFTNPESC-UHFFFAOYSA-N 241.457 3.051 0 30 BGAC c1cc([C@@H]2CCCCCN2)c2cccnc2c1 6392051 PTAQRCYCWKOIAX-AWEZNQCLSA-N 226.323 3.440 0 30 BGAC O=c1cc(C2CC2)[nH]c2ccc(Cl)cc12 71008637 DJFMVRBMDIDTSU-UHFFFAOYSA-N 219.671 3.059 0 30 BGAC in-vitro COc1c(Br)cccc1C(F)F 216961818 KLTSSOUZCUPXSL-UHFFFAOYSA-N 237.043 3.395 0 30 BGAC C[C@]1(c2ccc(Br)s2)CCO1 222941001 WMIMGCQNZLVHLC-MRVPVSSYSA-N 233.130 3.146 0 30 BGAC CCCCCC[C@H](C[C@@H](OC)OCC)OC 1633948 JBLJTYZSYJSTNX-OLZOCXBDSA-N 232.364 3.371 0 30 BGAC Oc1cc(Cl)c(Cl)cc1-c1ccno1 238689975 JOVQJIQJDUPCPD-UHFFFAOYSA-N 230.050 3.354 0 30 BGAC FC(F)(F)c1ccc(-c2csnn2)cc1 106129 ZPFCZZHVPDIMFF-UHFFFAOYSA-N 230.214 3.224 0 30 BGAC O=C(O)[C@@H](CCc1ccccc1)c1ccccc1 1090533 FZFIAPLRITZLME-HNNXBMFYSA-N 240.302 3.488 0 30 BGAC CCC1=C(CC)C1(C(=O)OC)[Si](C)(C)C 396138792 GZNZKQFZIKHYOG-UHFFFAOYSA-N 226.392 3.368 0 30 BGAC CCO[C@@H]1C[C@@H](C)Nc2cc(C)ccc21 39099366 ICLZDDHGBWPBBW-ZWNOBZJWSA-N 205.301 3.277 0 30 BGAC C[C@@H](CCN)c1ccc2c(c1)CCCC2 11629502 WASDINLQOYESBT-NSHDSACASA-N 203.329 3.018 0 30 BGAC CC(=O)CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C 38652245 MDWSMUFPCWONGB-HSBSLETESA-N 234.339 3.473 0 30 BGAC CCNC(=O)[C@@]1(C(C)C)CCCCC[C@@H]1C 5852809 UVRKUXJUOHSYTP-GXTWGEPZSA-N 225.376 3.365 0 30 BGAC COc1cccc([C@@H](N)c2cccc(Cl)c2)c1 37533756 KFNONGCTYKLRHA-AWEZNQCLSA-N 247.725 3.397 0 30 BGAC CC(C)C[C@H](N)[C@H]1C[C@H]1c1ccccc1 253123655 OXDBOUHXTCSCEK-IHRRRGAJSA-N 203.329 3.164 0 30 BGAC CCNC(=O)[C@](C)([C@@H](C)CC)[C@H](C)CC 256756844 MDYMPPDUOKNKEI-PJXYFTJBSA-N 213.365 3.221 0 30 BGAC COc1ccc([C@@H]2Nc3ccccc3O2)cc1 144470 ONWHRGXSVKGNJZ-CQSZACIVSA-N 227.263 3.198 0 30 BGAC S=C(Cc1ccccc1)NNc1ccccc1 33842779 CTDNIRDCMCUQSC-UHFFFAOYSA-N 242.347 3.173 0 30 BGAC O=C1c2ccccc2CC[C@H]1Cc1nccs1 94968529 XGKXJCSFUQXZTL-NSHDSACASA-N 243.331 3.131 0 30 BGAC O[C@H](CC(F)(F)F)c1ccc(Cl)cc1 40243907 KFULPSDZEIHRRE-MRVPVSSYSA-N 224.609 3.326 0 30 BGAC CCN[C@@H](C)Cc1ccccc1C(F)(F)F 63034422 LKXHYVPQOWESNG-VIFPVBQESA-N 231.261 3.246 0 30 BGAC CC(C)=CC[C@H](C)C(=O)[C@H](C)C(=O)C(C)C 31374169 VNEFXHWAHYWLHU-NWDGAFQWSA-N 224.344 3.409 0 30 BGAC CCC[C@H](Oc1ccc(Cl)cc1C)C(=O)O 66055863 ZHZGAUZWQHJWOG-NSHDSACASA-N 242.702 3.281 0 30 BGAC FC1(F)CCc2cccc(Br)c21 220609170 NHIVOASMJIREER-UHFFFAOYSA-N 233.055 3.487 0 30 BGAC O=C(C[C@@H]1C[C@@]1(F)Cl)OCc1ccccc1 205075071 CTNMTVBLUPIJFD-PWSUYJOCSA-N 242.677 3.044 0 30 BGAC CC(C)C12CCCC(C(=O)O)(CCC1)C2 136264 ITYSOQBJOWINDS-UHFFFAOYSA-N 210.317 3.458 0 30 BGAC Clc1nccc2c3c([nH]c12)CCCC3 96321455 VTQMAYMOEGHEOZ-UHFFFAOYSA-N 206.676 3.095 0 30 BGAC in-vitro CNC1(Cc2ccccc2)CCCCC1 3621200 HOBAOIJTNQNFFT-UHFFFAOYSA-N 203.329 3.151 0 30 BGAC CCc1cc(Br)c(Cl)c(C=O)c1 263620207 XTLVCZQGPQQKAG-UHFFFAOYSA-N 247.519 3.477 0 30 BGAC C[C@](F)(C(=O)O)c1cccc(Cl)c1Cl 958753452 BGQOCQRWGGEHQM-SECBINFHSA-N 237.057 3.263 0 30 BGAC CC(C)NC(=O)[C@H]1C[C@H](C)CC[C@@H]1C(C)C 31334284 MTOKWHLXXJOHAZ-UPJWGTAASA-N 225.376 3.219 0 30 BGAC C(=NNc1ncnc2ccccc12)c1ccccc1 13118629 USQZQVMBYROFJP-UHFFFAOYSA-N 248.289 3.076 0 30 BGAC Cn1cnc2cc(Nc3ccccc3)ccc21 76208387 FEUKXSGSRAHNOK-UHFFFAOYSA-N 223.279 3.317 0 30 BGAC SCCNCCCCCCOC1CCCC1 96328038 XSNUZJIERZVWTJ-UHFFFAOYSA-N 245.432 3.025 0 30 BGAC N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F 55234160 MTTDMGKJIKPRFW-ONGXEEELSA-N 229.245 3.300 0 30 BGAC in-vitro CCC[C@@H](C)Nc1nc(CC)cnc1CC 39102308 YMDKLQPZSZMZQU-SNVBAGLBSA-N 221.348 3.202 0 30 BGAC Cc1c(Cl)cc(NC(=O)N(C)C)cc1Cl 308538215 HRVHKEKTLNYQNT-UHFFFAOYSA-N 247.125 3.395 0 30 BGAC C[C@@](CCC(F)(F)F)(C(=O)O)c1ccccc1 405122796 JMWFSFXSUJCTDN-NSHDSACASA-N 246.228 3.371 0 30 BGAC Cc1nnc(Nc2ccc(C)c(C)c2)s1 72569 KQQGSFNDHGJXPM-UHFFFAOYSA-N 219.313 3.207 0 30 BGAC CS[C@@]1(C)CC[C@@H](C(C)C)C(=O)C1 5761219 KYJOFNFLQSJNHO-ONGXEEELSA-N 200.347 3.133 0 30 BGAC O=Cc1cccc(OCc2ccccc2)c1F 96336549 ZERGBECELFZROK-UHFFFAOYSA-N 230.238 3.217 0 30 BGAC CN[C@@H]1Cc2ccccc2N(C)c2ccccc21 2019958 YXVZOBVWVRFPTE-CQSZACIVSA-N 238.334 3.271 0 30 BGAC biogenic,in-man COc1ccccc1[C@H](N)c1cccc(Cl)c1 37533763 AISPHBCJUHXMOQ-CQSZACIVSA-N 247.725 3.397 0 30 BGAC Fc1ccc(-n2nccc2-c2ccccn2)cc1 72190536 JQEQDNOMNJTRKQ-UHFFFAOYSA-N 239.253 3.073 0 30 BGAC O=C(CC1CC1)c1ccc(F)c(Cl)c1 82999724 HQXXFOQVKHHUGY-UHFFFAOYSA-N 212.651 3.462 0 30 BGAC Clc1cccnc1Nc1ccccc1 146612704 KZNJHGNLFGRYNA-UHFFFAOYSA-N 204.660 3.479 0 30 BGAC CC(C)COc1ccc([C@@H]2C[C@H](C)CN2)cc1 3705136 PKDPZEJXGDPBMN-WFASDCNBSA-N 233.355 3.392 0 30 BGAC CC(C)(c1ccc(N)cc1)C(F)(F)F 98095578 KXTYUOPCDWGZQW-UHFFFAOYSA-N 203.207 3.109 0 30 BGAC C[C@@H]1C(N2CCCCC2)=Nc2ccccc21 100271488 LHTSBFACMKLNTM-NSHDSACASA-N 214.312 3.320 0 30 BGAC C[C@H](OCc1ccccc1)C1CCOCC1 306840903 DEYKJAJOANDDOC-LBPRGKRZSA-N 220.312 3.018 0 30 BGAC COc1cccc([C@H](N)c2cccc(Cl)c2)c1 37533755 KFNONGCTYKLRHA-CQSZACIVSA-N 247.725 3.397 0 30 BGAC Brc1nsc2ccccc12 82371269 KUCHIQDYILFAQZ-UHFFFAOYSA-N 214.087 3.059 0 30 BGAC CC(C)[C@H]1CCC[C@@](N)(C(F)(F)F)CC1 83438329 WIXJMNQMCNQCRX-UWVGGRQHSA-N 223.282 3.483 0 30 BGAC Clc1ccc(-c2cncc(Cl)n2)cc1 84025100 IXNZYIPBGXYXFS-UHFFFAOYSA-N 225.078 3.450 0 30 BGAC CC1=C(C(F)(F)F)[C@@]1(C)C(F)(F)F 136580174 AKXOAYDRRKXDIM-YFKPBYRVSA-N 204.113 3.447 0 30 BGAC CCC[C@]1(c2cccs2)CCN(C)C1 33867212 MBDIDARHFXBCQN-LBPRGKRZSA-N 209.358 3.122 0 30 BGAC CC(=O)c1c(O)cccc1-c1ccccc1 44603228 BVJHQKVIQXONGG-UHFFFAOYSA-N 212.248 3.262 0 30 BGAC NCc1cccc(Oc2ccccc2F)c1 68983728 KTKFASDZHMHEQP-UHFFFAOYSA-N 217.243 3.077 0 30 BGAC C[C@@](N)(CCC(F)(F)F)c1ccccc1 328345817 NVSSMSNYNSRKFN-SNVBAGLBSA-N 217.234 3.203 0 30 BGAC COc1ccc([C@@H]2C[C@H](C)CN2)c(Cl)c1 3704960 XHEFECWUYHIJGJ-UFBFGSQYSA-N 225.719 3.019 0 30 BGAC CC(C)CC(=O)O[C@H](C)c1ccccc1 5360163 WYWVAOQKWGNZHN-LLVKDONJSA-N 206.285 3.337 0 30 BGAC Nc1cccc2ccc(OC(F)F)cc12 238635555 WHHFDLADUPJWJK-UHFFFAOYSA-N 209.195 3.023 0 30 BGAC C[C@]1(c2ccc(Br)c(F)c2)CCO1 958692161 OIACHCSKKURNGP-SNVBAGLBSA-N 245.091 3.224 0 30 BGAC Cc1nn(-c2ccccc2)c2ccccc12 142377673 HFZUNQHPBDQQAK-UHFFFAOYSA-N 208.264 3.334 0 30 BGAC CC[C@H](C)[C@H](C)S(=O)(=O)[C@@H](C)[C@H](C)CC 263583885 DDFDWDMMKMAJSK-USZNOCQGSA-N 234.405 3.270 0 30 BGAC CCCCOc1ccc(CC(=O)O)cc1Cl 2018719 LXZKVRZDXPACMC-UHFFFAOYSA-N 242.702 3.146 0 30 BGAC O[C@H](CCCN1CCCCC1)c1ccsc1 3624695 MZGKGMBEJWEFID-CYBMUJFWSA-N 239.384 3.048 0 30 BGAC C=CC(=O)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 5157580 ZKPBJHSNKLZLCD-IJLUTSLNSA-N 208.301 3.075 0 30 BGAC CC1(C)[C@H](C[C@H]2C[C@]2(C)CO)C[C@@H]2C[C@]21C 117096136 OAKFACUIGQLOCA-BUONHZGMSA-N 222.372 3.467 0 30 BGAC CC(C)CCCCCOC(=S)S 198711766 AGXXQUCUBQYXRL-UHFFFAOYSA-N 206.376 3.434 0 30 BGAC Cc1ccncc1N[C@H]1CCC[C@H](C)C1 70957712 YJPLMAOASZOZSG-JQWIXIFHSA-N 204.317 3.381 0 30 BGAC in-vitro Cc1ccc(N[C@H]2CCO[C@H]2C)cc1Cl 96033887 VQVNKMZNWRUUJA-CABZTGNLSA-N 225.719 3.238 0 30 BGAC Brc1ccc2c(c1)[C@H]1CC[C@H]2O1 221772678 NDPRZZHSPKHJJP-NXEZZACHSA-N 225.085 3.355 0 30 BGAC Fc1ccccc1-n1nccc1-c1cccnc1 72190560 OWWFXHSXKWXRBL-UHFFFAOYSA-N 239.253 3.073 0 30 BGAC CCOC(=O)CCSc1ccc(C)cc1 21990926 JHQSBVMORQJICP-UHFFFAOYSA-N 224.325 3.040 0 30 BGAC Clc1cc(OC2CCCCCC2)ncn1 48631068 IJGJUKCEOLLLSO-UHFFFAOYSA-N 226.707 3.232 0 30 BGAC Clc1nccc2c(Br)cncc12 95763480 LCNIJZYWJYLPDI-UHFFFAOYSA-N 243.491 3.046 0 30 BGAC CC(=O)Oc1cc(C(F)(F)F)ccc1Cl 140390034 NHUWEOODVDQOGV-UHFFFAOYSA-N 238.592 3.284 0 30 BGAC CC1=CC[C@H]([C@@H](C)C[C@H]2CCC(=O)O2)CC1 33610952 QHJBCNKYSABBGA-RWMBFGLXSA-N 222.328 3.465 0 30 BGAC CC[C@H](C)[C@H](C)S(=O)(=O)[C@@H](C)[C@@H](C)CC 263583882 DDFDWDMMKMAJSK-BJDJZHNGSA-N 234.405 3.270 0 30 BGAC C[C@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)O 87926227 KAVNSHUXJODQBB-JGVFFNPUSA-N 212.676 3.164 0 30 BGAC O[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1 299872269 LKOIMBDVTMGGHH-UMSPYCQHSA-N 210.704 3.359 0 30 BGAC Cc1cc(Cl)nc([C@H]2CCC(F)(F)C2)n1 300927981 QPHIGFYGGGGJNR-ZETCQYMHSA-N 232.661 3.341 0 30 BGAC O=C(O)[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)C1 1535645630 FAIXZJSJPCRBSS-DTORHVGOSA-N 244.212 3.284 0 30 BGAC CC(C)=CC(=O)C[C@](C)(O)[C@H]1CC=C(C)CC1 14444296 WDXJULFVOJUQJU-ZFWWWQNUSA-N 236.355 3.409 0 30 BGAC biogenic CCCCc1ccc2cccc(O)c2n1 32198481 ZEJFJWOEIMDWRL-UHFFFAOYSA-N 201.269 3.283 0 30 BGAC Cc1cc(=O)c2ccc3ccccc3c2o1 32237949 HSULZQNMIJZSHG-UHFFFAOYSA-N 210.232 3.255 0 30 BGAC Brc1cccc2c1SCCC2 82349564 PELPQYHYMCBRTL-UHFFFAOYSA-N 229.142 3.487 0 30 BGAC Oc1ccc(OCc2ccccc2F)cc1 36896743 BBMCDKQTDNUFBU-UHFFFAOYSA-N 218.227 3.110 0 30 BGAC FC(F)(F)C1(c2ccc(Cl)nc2)CC1 216658198 JDQZFQWJJTWPHB-UHFFFAOYSA-N 221.609 3.329 0 30 BGAC in-vitro C/C=C(\C)CCOC(=O)c1ccccc1 33955251 HXFDZDVKIPFWFE-QDEBKDIKSA-N 204.269 3.200 0 30 BGAC CCCCC(=O)O[C@@H]1CC[C@H]2CCC[C@@H]21 38646159 SXGFRANIZFQQGA-GRYCIOLGSA-N 210.317 3.299 0 30 BGAC CC(C)C(=O)C1=C2CC(=O)CC[C@]2(C)CC1 223596680 GQLWSHJQQFCVHD-CQSZACIVSA-N 220.312 3.061 0 30 BGAC CCc1ccnc(Cl)c1Br 307121490 UQQYDICXGUTDMC-UHFFFAOYSA-N 220.497 3.060 0 30 BGAC FC(F)(F)c1cnc2sc(Cl)nc2c1 95642484 DPKUZYAKAXXUFN-UHFFFAOYSA-N 238.621 3.364 0 30 BGAC Fc1cc(Br)c2c(c1)CCC2 211880257 KGXCCNOTVOBZIW-UHFFFAOYSA-N 215.065 3.077 0 30 BGAC CC(C)(C)c1cnc(Cl)nc1Cl 258625218 VABVSVZAESMOCH-UHFFFAOYSA-N 205.088 3.081 0 30 BGAC C[C@H]1C[C@@]23C[C@H]1C(=O)[C@H]2CCCC3(C)C 606573424 KECSZPXAXJKCSD-ICUOPCATSA-N 206.329 3.428 0 30 BGAC Nc1cc(-c2ccccc2)cc2cccnc12 5162593 VLTRZBCWTJABMY-UHFFFAOYSA-N 220.275 3.484 0 30 BGAC c1csc([C@H](NC2CCC2)C2CC2)c1 39711890 URXMYYOYTKOXSP-GFCCVEGCSA-N 207.342 3.341 0 30 BGAC Clc1ccc2ncnc(Br)c2c1 98179362 PXGBTWVJKJAAQS-UHFFFAOYSA-N 243.491 3.046 0 30 BGAC Cc1cc(C(=O)c2ccc(F)cc2)c(N)s1 105428549 XOGIMGDQPUBZDZ-UHFFFAOYSA-N 235.283 3.009 0 30 BGAC CC(C)(C)c1ccc(C(=O)N2CCCC2)s1 112027 NMXUYRLEYFWAEC-UHFFFAOYSA-N 237.368 3.282 0 30 BGAC CCCc1cc(Br)cs1 39186276 WUCPCORZZJWVHG-UHFFFAOYSA-N 205.120 3.463 0 30 BGAC CC[C@@H](N)[C@H](C)c1cccc(Br)c1 86161786 LQEIVMHVBVFBAO-LDYMZIIASA-N 242.160 3.290 0 30 BGAC CCc1ccc(I)cc1C 204452559 FESVPXRZWVZHMB-UHFFFAOYSA-N 246.091 3.162 0 30 BGAC O=C(O)c1cccc([C@H]2CC(F)(F)C2(F)F)c1 958624232 ASHSPSMOWNUZAQ-MRVPVSSYSA-N 248.175 3.143 0 30 BGAC CCc1sc(-c2ccccc2)nc1C(=O)OC 111340 AOPQFOSASLDWKM-UHFFFAOYSA-N 247.319 3.159 0 30 BGAC O=C1c2ccccc2OC[C@@H]1c1ccccc1 134619 RTRZOHKLISMNRD-CYBMUJFWSA-N 224.259 3.046 0 30 BGAC biogenic,in-vitro CC[C@]1(c2cccc(OC)c2)CCCCN(C)C1 38612003 MJHKYIKIHNDTBK-INIZCTEOSA-N 247.382 3.459 0 30 BGAC Fc1ccc(C(F)(F)Br)cc1 226093511 YBJGEBWVNMHZON-UHFFFAOYSA-N 225.007 3.270 0 30 BGAC Brc1cccc(NCC2CC2)c1 37118304 KDRFZHZRRVPEGJ-UHFFFAOYSA-N 226.117 3.271 0 30 BGAC CC(=O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1CC(C)=CC[C@@H]21 200782915 QPSUWMIIBURWTP-QSLWVIQJSA-N 204.313 3.204 0 30 BGAC C[C@]12C[C@@H](c3ccccc3)CC(=O)CCC[C@H]1O2 536553482 GBJHOVOCKMCSGU-IMJJTQAJSA-N 244.334 3.461 0 30 BGAC biogenic COc1cc2ccccc2c2c(=O)cc(C)oc12 32264091 DOWFWVOHCCEOHO-UHFFFAOYSA-N 240.258 3.263 0 30 BGAC CC(C)CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C 38633801 ITJYYFZIWYPAGQ-HZSPNIEDSA-N 239.403 3.467 0 30 BGAC FC(F)n1c(Cl)nc2ccccc21 2265381435 ADWBTAKDBGJMGY-UHFFFAOYSA-N 202.591 3.085 0 30 BGAC CC[C@]1(c2ccccc2)C(N)=Nc2ccccc21 173422 GXFMRQNBMIFYHA-MRXNPFEDSA-N 236.318 3.385 0 30 BGAC C[C@H](N)[C@H](C)c1ccccc1C(F)(F)F 63029103 UQBSLKCKICAAGQ-YUMQZZPRSA-N 217.234 3.156 0 30 BGAC in-vitro CC(C)(C)c1ccncc1Br 96135147 BQAWPKLIAUMEBD-UHFFFAOYSA-N 214.106 3.142 0 30 BGAC CCOC(=O)c1ccc2c(c1)C(C)(C)C(C)=N2 113529802 VWINJTRSUPGNAP-UHFFFAOYSA-N 231.295 3.247 0 30 BGAC CC(C)(c1ccc(CO)cc1)C(F)(F)F 224872891 JSCHONHLDDABSX-UHFFFAOYSA-N 218.218 3.019 0 30 BGAC C[C@H]1CC[C@@]2(C)[C@H](O)[C@H]3CC[C@@]2(C)[C@H]1C3 256350980 BWHOSYVFAXOIRI-GAURVVSWSA-N 208.345 3.220 0 30 BGAC Clc1ccc(-c2cnc3nccn3c2)cc1 37593756 BHZYOLZOAHMADA-UHFFFAOYSA-N 229.670 3.050 0 30 BGAC COc1ccc(C)cc1NCCC(F)(F)F 70912171 YCDNQBSAYYXSLR-UHFFFAOYSA-N 233.233 3.368 0 30 BGAC CCOC(=O)CCc1ccc(C(C)C)cc1 88359134 ZTHNFRDYDYKVEY-UHFFFAOYSA-N 220.312 3.306 0 30 BGAC Fc1ccccc1-n1nccc1-c1ccccn1 72190609 FTGLSZOYJVCFJQ-UHFFFAOYSA-N 239.253 3.073 0 30 BGAC FC(F)(F)Oc1cccc2[nH]ccc12 147075551 DDZCDMNRXYRXAZ-UHFFFAOYSA-N 201.147 3.067 0 30 BGAC CC(=Cc1ccc(Br)cc1)[N+](=O)[O-] 2244062 YHCYQNXJXRRFFM-UHFFFAOYSA-N 242.072 3.087 0 30 BGAC CCOC(=O)c1cc(F)cc(C(F)(F)F)c1 44200373 AGWDBAUOWZRDKX-UHFFFAOYSA-N 236.164 3.021 0 30 BGAC Nc1cc(F)c(-c2cccc(F)c2)cc1F 47206830 KVBIMEXGAFSBCK-UHFFFAOYSA-N 223.197 3.353 0 30 BGAC CC(C)[C@H]1OC(C)(C)N=C1c1ccccc1 143317567 JNGCJDBJSHESFK-CYBMUJFWSA-N 217.312 3.267 0 30 BGAC Cn1nccc1-c1cc(Cl)cc(Cl)c1O 13125190 GLPLNMOKYXFEPI-UHFFFAOYSA-N 243.093 3.100 0 30 BGAC c1ccc2c(CNCC3CCC3)c[nH]c2c1 51754048 JGHUJDHMKOHKER-UHFFFAOYSA-N 214.312 3.058 0 30 BGAC CC[C@@H](N)[C@@H](C)c1cccc(Br)c1 86161784 LQEIVMHVBVFBAO-GZMMTYOYSA-N 242.160 3.290 0 30 BGAC CC[C@@H](C)C(=O)OC/C=C/c1ccccc1 5922029 OQFRRXKRZQFDEI-OFFHKIPUSA-N 218.296 3.289 0 30 BGAC N[C@@H]1CCCc2sc(-c3ccc(F)cc3)nc21 86438678 OKGUVMKYAWJIHF-SNVBAGLBSA-N 248.326 3.285 0 30 BGAC in-vitro CC[C@H](C)OB(O[C@@H](C)CC)O[C@H](C)CC 195752546 MOFPNEADTSBYFQ-SDDRHHMPSA-N 230.157 3.417 0 30 BGAC COC(=O)[C@@H](c1cccs1)C(C)(C)C 261159624 WNWPGKKBUZELTB-SECBINFHSA-N 212.314 3.051 0 30 BGAC Clc1nccc(/C=C/c2ccccc2)n1 34273308 NEKOKWFCEVJIFS-VOTSOKGWSA-N 216.671 3.300 0 30 BGAC Oc1ccc2c(c1)CCCN2Cc1ccccc1 44857468 YYBOOOJMNHWZCM-UHFFFAOYSA-N 239.318 3.345 0 30 BGAC c1c2c(cc3c1OCCC[C@H]3NC1CC1)CCC2 35653971 XNDJMXVRQHOOME-OAHLLOKOSA-N 243.350 3.141 0 30 BGAC CC(=O)[C@H]1C[C@@H]2C=C(C)[C@H]1C[C@@H]2C(C)C 38633883 MUKZVYSKXMCCLW-REWJHTLYSA-N 206.329 3.450 0 30 BGAC C[C@@H](N)c1cc(Br)ccc1Cl 83592830 AYRPXHNLJXNKGG-RXMQYKEDSA-N 234.524 3.122 0 30 BGAC CCOC(=O)c1cc(C)cc2ccccc12 309167631 HEXFPIFGAJCLON-UHFFFAOYSA-N 214.264 3.325 0 30 BGAC CC(C)(C)OC(=O)Oc1cccc(Cl)n1 37593656 ZSDVHWGVKJCXLI-UHFFFAOYSA-N 229.663 3.049 0 30 BGAC FC(F)(F)[C@H]1CCNc2ccccc21 82382316 RMSJJHZOMXZVMU-QMMMGPOBSA-N 201.191 3.148 0 30 BGAC in-vitro CC(C)CCCOC(=O)c1ccc(N(C)C)cc1 33608045 UXQNDGIUVXGSEK-UHFFFAOYSA-N 249.354 3.346 0 30 BGAC Cc1cc(N)n(-c2cc(Cl)cc(Cl)c2)n1 41286246 CHRKCTSHSRJNHC-UHFFFAOYSA-N 242.109 3.070 0 30 BGAC Cc1nc(Cc2ccccc2)sc1[C@@H](C)O 44594087 KTWHUDHHHQIMHN-SNVBAGLBSA-N 233.336 3.096 0 30 BGAC in-vitro CC(C)Nc1cc(Br)cnc1Cl 116693023 XITXTFUBWUDYBS-UHFFFAOYSA-N 249.539 3.318 0 30 BGAC in-vitro OCc1cc(-c2ccc(Cl)c(Cl)c2)no1 76268 XPCAEGJGLQUQDO-UHFFFAOYSA-N 244.077 3.141 0 30 BGAC CC(C)Sc1ccc(F)c(C(=O)O)c1 21303328 YJWGBVQDJUKTGF-UHFFFAOYSA-N 214.261 3.024 0 30 BGAC COc1cccc(SCc2ccccc2)n1 95642762 MGWJFVAHNBHSMP-UHFFFAOYSA-N 231.320 3.383 0 30 BGAC COc1cc2oc3ccccc3c2cc1N 31484016 KYPCUWHXFBFCTI-UHFFFAOYSA-N 213.236 3.177 0 30 BGAC CN(C(=O)OC(C)(C)C)c1ccccc1 75290341 CKLRWXBZOPUEIE-UHFFFAOYSA-N 207.273 3.058 0 30 BGAC CCNC(=O)C(C)([C@@H](C)CC)[C@@H](C)CC 5924582 MDYMPPDUOKNKEI-QWRGUYRKSA-N 213.365 3.221 0 30 BGAC Cc1cc(Br)cc2c1C(=O)CS2 95935933 NXHMGCKIJQPNIE-UHFFFAOYSA-N 243.125 3.046 0 30 BGAC C[C@H](O)c1ccccc1-c1ccccc1[C@H](C)O 133356 KKIBIEIVGYMITA-RYUDHWBXSA-N 242.318 3.460 0 30 BGAC O=C(CC(F)(F)F)c1cccc(Cl)c1 44568533 DBHJEKCPSADYBT-UHFFFAOYSA-N 222.593 3.475 0 30 BGAC Cc1ccc2c(ncn2Cc2ccccc2)c1O 205015658 ZKMJSSWGNMZAGG-UHFFFAOYSA-N 238.290 3.099 0 30 BGAC O=C(O)c1sccc1-c1ccsc1 480695 JJBZTXXKIWKYRF-UHFFFAOYSA-N 210.279 3.175 0 30 BGAC Cc1ccc(CC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 6478897 ZLZKTMGCTCLVMV-KBPBESRZSA-N 245.366 3.042 0 30 BGAC O[C@@H]1C[C@H](c2ccc(F)cc2)c2ccccc21 33609296 UGJGBFDLCVVAQK-HUUCEWRRSA-N 228.266 3.395 0 30 BGAC C[C@@]1(c2ccc(F)c(Br)c2)CCO1 958691585 BTRDHHZXGFRKIF-JTQLQIEISA-N 245.091 3.224 0 30 BGAC c1csc([C@H]2Nc3ccccc3O2)c1 144680 KNNBQQQFNUWSAG-NSHDSACASA-N 203.266 3.251 0 30 BGAC CC(=O)c1ccc(-c2ccccc2)c(N)c1 33986043 RFHQDKCYTRLWBB-UHFFFAOYSA-N 211.264 3.138 0 30 BGAC CN(C)C=C(C=O)c1ccc(Cl)cc1Cl 8663811 AMURNPAKOWBJIB-UHFFFAOYSA-N 244.121 3.095 0 30 BGAC CCOC(=O)C[C@@H]1CCCc2ccccc21 39207194 PHRUMYUPGUAJSG-LBPRGKRZSA-N 218.296 3.060 0 30 BGAC Cc1ccc(-n2nccc2C(F)(F)F)cc1 72190474 GBIAGVVKHIFDCW-UHFFFAOYSA-N 226.201 3.200 0 30 BGAC Cc1cc(CN2C[C@@H](C)C[C@H](C)C2)cc(C)c1O 166604 MHNMNWZBRZMGEJ-RYUDHWBXSA-N 247.382 3.487 0 30 BGAC C[C@H](O)COc1ccc(Oc2ccccc2)cc1 390953 RVAHBQKJLFMRFE-LBPRGKRZSA-N 244.290 3.239 0 30 BGAC CC(C)(F)c1nc(Br)cs1 216301476 GRHLJFKEKUOLQI-UHFFFAOYSA-N 224.098 3.110 0 30 BGAC Clc1cc(Br)cnc1C1CC1 238568514 YXTGUSRMOWXKII-UHFFFAOYSA-N 232.508 3.375 0 30 BGAC CCc1cc(C)cc(O[C@@H](C)C[C@@H](C)O)c1 39102364 MCMOTEBWPATGRE-NEPJUHHUSA-N 222.328 3.096 0 30 BGAC F[C@H](c1cccc(Cl)n1)C(F)(F)F 142598714 UUFWEBZPYLMDJL-ZCFIWIBFSA-N 213.561 3.308 0 30 BGAC O=C(Nc1ccc2[nH]ccc2c1)c1cccs1 155223 NATNBAQTCHTIFV-UHFFFAOYSA-N 242.303 3.482 0 30 BGAC CCC[C@@H]1C[C@@H](OCC)O[C@H](CCC)O1 5839843 RPALXJBZCMATOD-UTUOFQBUSA-N 216.321 3.081 0 30 BGAC Clc1nc(-c2ccccc2)cn2ccnc12 98180520 VNHGRYDXWHFJKR-UHFFFAOYSA-N 229.670 3.050 0 30 BGAC COc1ccc(Cc2ccccc2OC)cc1 2576309 KVCVHSGCINIKCE-UHFFFAOYSA-N 228.291 3.295 0 30 BGAC Nc1ccncc1-c1cccc(C(F)(F)F)c1 70318391 CHRAELMJXLIMJQ-UHFFFAOYSA-N 238.212 3.350 0 30 BGAC Clc1cccc(-c2nc3ccncc3[nH]2)c1 5117136 HSUFOOCQPDHMPZ-UHFFFAOYSA-N 229.670 3.278 0 30 BGAC Fc1ccc2c(c1)[C@H]1CN[C@@H](C2)c2ccccc21 29567745 WSTMLPIHCJDBFV-HOTGVXAUSA-N 239.293 3.158 0 30 BGAC O=C(O)c1cc(C(F)F)cc2ccccc12 309358794 VMMMXILLNHJCHU-UHFFFAOYSA-N 222.190 3.476 0 30 BGAC Cc1ccc(Oc2c(C)nc(=S)[nH]c2O)cc1 123385 XYHXDAMNPHAFMN-UHFFFAOYSA-N 248.307 3.254 0 30 BGAC O=C1CCC[C@]2(C1)C[C@@H]2c1ccccc1 39111291 HJYXAONTQXIVMD-KGLIPLIRSA-N 200.281 3.303 0 30 BGAC CC(=O)[C@@H]1C(C)=C(C)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 256456212 RXOSUBQGTPGAAM-YHQUGGNUSA-N 204.313 3.204 0 30 BGAC O=C(Cc1ccccc1Cl)c1cscn1 87589001 OLBJMKRQJMFASQ-UHFFFAOYSA-N 237.711 3.222 0 30 BGAC C[C@@H](Br)c1ccc(Cl)cn1 117127499 YAEGOJJLYKVGKD-RXMQYKEDSA-N 220.497 3.191 0 30 BGAC COc1ccc(Cl)c2c1CCC[C@H]2N(C)C 2009618 MTWNWMGGMZUIMZ-LLVKDONJSA-N 239.746 3.288 0 30 BGAC in-man CN(C)c1ccc2cccc3c2c1C(=O)C=C3 5140650 ZETUHJUPYNMKTC-UHFFFAOYSA-N 223.275 3.115 0 30 BGAC C[C@H](CCN)c1ccc2c(c1)CCCC2 11629503 WASDINLQOYESBT-LLVKDONJSA-N 203.329 3.018 0 30 BGAC C=C(C(=O)OC)c1ccc(Cl)c(Cl)c1 231451358 DKHZSFPASRZZQC-UHFFFAOYSA-N 231.078 3.180 0 30 BGAC Nc1ccc2ccc(Cl)c(Cl)c2n1 70055140 ZDJPZTMVFHTDJP-UHFFFAOYSA-N 213.067 3.124 0 30 BGAC in-vitro Cc1cc(C)cc(-c2nc3ccccn3c2N)c1 34912509 JJDMYSPQDZIZMD-UHFFFAOYSA-N 237.306 3.200 0 30 BGAC O=C1CCC[C@@]2(C1)C[C@@H]2c1ccccc1 39111293 HJYXAONTQXIVMD-ZIAGYGMSSA-N 200.281 3.303 0 30 BGAC C[C@](CCC(F)(F)F)(C(=O)O)c1ccccc1 405122792 JMWFSFXSUJCTDN-LLVKDONJSA-N 246.228 3.371 0 30 BGAC CC[C@H](C)Oc1cc(C)nc(O[C@H](C)CC)n1 215507411 REXYFHHXRIRXKF-WDEREUQCSA-N 238.331 3.140 0 30 BGAC Fc1cc(OCc2ccccc2)c2cn[nH]c2c1 44185528 SXIXTDXCUTXRTQ-UHFFFAOYSA-N 242.253 3.281 0 30 BGAC in-vitro COc1cccc(Br)c1C(F)F 216961752 MQJFOJHXQNXTAJ-UHFFFAOYSA-N 237.043 3.395 0 30 BGAC CC(=O)[C@@H]1C[C@@H]2C=C(C)[C@H]1C[C@H]2C(C)C 223607468 MUKZVYSKXMCCLW-FQUUOJAGSA-N 206.329 3.450 0 30 BGAC CC(C)CCC[C@H](C)[C@H]1CCCOC1=O 33637134 PBJIRSQPYIGFLC-NWDGAFQWSA-N 212.333 3.402 0 30 BGAC S=C1CCCCCN1CCc1ccccc1 39125077 MSRGXJTUKBQWTN-UHFFFAOYSA-N 233.380 3.433 0 30 BGAC c1cc2c(cc1C1CCCCC1)CCNC2 71494765 MMLFEFFLSSJFEB-UHFFFAOYSA-N 215.340 3.380 0 30 BGAC CC(=O)c1ccc(-c2cccc(CO)c2)s1 71792003 GGBHMVVIFXYYAY-UHFFFAOYSA-N 232.304 3.110 0 30 BGAC CN(C)c1c(C(=O)O)cccc1-c1ccccc1 85471828 PRNKSVOEYDDZRK-UHFFFAOYSA-N 241.290 3.118 0 30 BGAC Cc1cc(F)c(C)c(Br)c1 139261438 HXLHKLGNFLEBER-UHFFFAOYSA-N 203.054 3.205 0 30 BGAC CCSc1cc(C(F)(F)F)ccc1N 238294649 WUPFEEHBUIGCPP-UHFFFAOYSA-N 221.247 3.400 0 30 BGAC CC(C)c1ccc(O)c(-c2ccno2)c1 2574002 LLFVBKFDJZAAAT-UHFFFAOYSA-N 203.241 3.171 0 30 BGAC Nc1ccc2ccn(Cc3ccccc3F)c2c1 37222394 VJCFITTXOBHGPF-UHFFFAOYSA-N 240.281 3.411 0 30 BGAC O=C1CCC[C@@H](c2ccc(F)c(F)c2)C1 70737894 ZEYZNMXQNJUPIH-MRVPVSSYSA-N 210.223 3.192 0 30 BGAC COC(=O)[C@@H]1C/C(=C\c2ccccc2)C[C@@H]1C 223662181 UZKIHSNQACXHHX-NGXJWPQESA-N 230.307 3.289 0 30 BGAC C[C@]12C[C@H](c3ccccc3)CC(=O)CCC[C@H]1O2 536553471 GBJHOVOCKMCSGU-BMFZPTHFSA-N 244.334 3.461 0 30 BGAC biogenic CCN(CC)CCOCCCCc1ccccc1 3610857 BEKBJUZTMZURQX-UHFFFAOYSA-N 249.398 3.368 0 30 BGAC Cc1c(Cl)ccc2cc(CO)c(Cl)nc12 11727630 PVIVNROWACGOBL-UHFFFAOYSA-N 242.105 3.342 0 30 BGAC CCO[C@H]1C[C@@H](C)Nc2cc(C)ccc21 39099367 ICLZDDHGBWPBBW-MFKMUULPSA-N 205.301 3.277 0 30 BGAC Clc1cc(Cl)c2c(c1)CCCN2 19802980 VJRWWRSKYXMFKO-UHFFFAOYSA-N 202.084 3.352 0 30 BGAC in-vitro C/C(=C\c1ccccc1)C(=O)N1CCC[C@@H](C)C1 6260787 ZXXFDMQZELJAEV-MBFWDRTGSA-N 243.350 3.348 0 30 BGAC OCCCCC1CCN(Cc2ccccc2)CC1 34484091 SXNYWACHEZSLBF-UHFFFAOYSA-N 247.382 3.061 0 30 BGAC CC1(C)CNc2cc(Br)ccc2N1 87261542 SSRFMEMOOCCGQK-UHFFFAOYSA-N 241.132 3.065 0 30 BGAC O=C(O)C1(c2cccc(Cl)c2)CC(F)(F)C1 258066262 UIHUWWOWVMHCHE-UHFFFAOYSA-N 246.640 3.092 0 30 BGAC Cc1ccc(O)c(Cc2ccccc2C=O)c1 45809386 RZCNMUOQIZTEID-UHFFFAOYSA-N 226.275 3.104 0 30 BGAC CC(=O)[C@H](C)C[C@]1(C)CC[C@H]2[C@@H](C1=O)C2(C)C 256083214 JLDMXUUKIJKVPA-ZFVXVEAMSA-N 236.355 3.243 0 30 BGAC C[C@]1(Cc2ccc(C(F)F)cc2)CCCN1 134344719 ABRJOBFRBRJDLK-CYBMUJFWSA-N 225.282 3.309 0 30 BGAC Cc1ccc2c(c1Br)CCCN2 216201698 ZQXQAHNIFJWQGS-UHFFFAOYSA-N 226.117 3.116 0 30 BGAC Cc1nc2c(C)cc(Cl)cc2cc1C(=O)O 32099552 IYKDDOVXIZQELN-UHFFFAOYSA-N 235.670 3.203 0 30 BGAC c1cncc(-c2csc(-c3cccnc3)n2)c1 74800 ITJUUTBLPGKSOG-UHFFFAOYSA-N 239.303 3.267 0 30 BGAC CCOC(=O)[C@@H](C)Cc1c[nH]c2ccc(F)cc12 261253111 FMDBQBRFCPPAOI-VIFPVBQESA-N 249.285 3.049 0 30 BGAC C[C@@H](O)COc1ccc(Oc2ccccc2)cc1 390954 RVAHBQKJLFMRFE-GFCCVEGCSA-N 244.290 3.239 0 30 BGAC Nc1ccnc(-c2ccc(C(F)(F)F)cc2)c1 72191775 YJVIDWJYLPBQSC-UHFFFAOYSA-N 238.212 3.350 0 30 BGAC CCCCC(=O)Oc1ccc(CCC(C)=O)cc1 33637458 VULZZNWKMGTYEE-UHFFFAOYSA-N 248.322 3.304 0 30 BGAC C/C(Br)=C(/C)Br 2579090 SDEHPRGMSHJNMU-ONEGZZNKSA-N 213.900 3.028 0 30 BGAC COc1ccc(NC2=NC(C)(C)C[C@@H](C)O2)cc1 33866762 VDHVRXDSZUMNAW-SNVBAGLBSA-N 248.326 3.051 0 30 BGAC CCCOc1nc2ccc(F)cc2s1 34368201 BDKNVXJVRQTNCW-UHFFFAOYSA-N 211.261 3.224 0 30 BGAC CCCC(=O)O[C@H](CC)c1ccccc1 1850769 SNUDRKNHOSAKGS-GFCCVEGCSA-N 206.285 3.481 0 30 BGAC endogenous,in-man CC(=O)O[C@@H](CC(C)C)c1ccccc1 5759833 PJHMVQZEQHALNW-ZDUSSCGKSA-N 206.285 3.337 0 30 BGAC Clc1nc(COc2ccccc2)cs1 147540202 XOILJEMMUXZRLX-UHFFFAOYSA-N 225.700 3.376 0 30 BGAC COC(=O)c1ccc(-c2ccc(C)cc2)o1 21988897 PDVROSJPXIBYSG-UHFFFAOYSA-N 216.236 3.042 0 30 BGAC O=C(O)c1c[nH]c2c(Cl)cc(Cl)cc12 44138063 KNHSHFDVTUDMFM-UHFFFAOYSA-N 230.050 3.173 0 30 BGAC CC(C)Oc1ccc([C@@H]2CCC[C@@H]2N)cc1 55265150 OGLPMUZEQSBRQN-KBPBESRZSA-N 219.328 3.069 0 30 BGAC in-vitro CC(C)(C)c1ccc(O)c(-c2cc[nH]n2)c1 90713941 RJYXFXJVAAVCJV-UHFFFAOYSA-N 216.284 3.080 0 30 BGAC C1=Cc2c(ccc3ncsc23)SC1 95936017 DIPGOWQHFXUTOL-UHFFFAOYSA-N 205.307 3.415 0 30 BGAC COc1ccc(-c2ncccc2Cl)cc1 36420983 AMWCLIWTMINMNZ-UHFFFAOYSA-N 219.671 3.411 0 30 BGAC CC(C)(C)OC(=O)N[C@@H]1CCCC(F)(F)C1 214951737 LMYPQIOLHJEZIQ-MRVPVSSYSA-N 235.274 3.089 0 30 BGAC Clc1cccc(C2(C3CCNCC3)CC2)c1 215179465 YWJJYIUHNBSSSW-UHFFFAOYSA-N 235.758 3.371 0 30 BGAC CC(C)n1ncc2c(Cl)[nH]c3nccc-3c21 953057858 ILVQTVZYJAVGST-UHFFFAOYSA-N 234.690 3.099 0 30 BGAC CCOP(=O)(C/C=C/Cl)OCC 5650771 XENNXUCIWBEUFL-AATRIKPKSA-N 212.613 3.005 0 30 BGAC CCC[C@@H](c1cccc(O)c1)[C@H]1CCN(C)C1 33867957 BIOSACPTBMYVEM-ZFWWWQNUSA-N 233.355 3.228 0 30 BGAC CC(C)(C)C(=O)CCc1ccc(F)cc1 36683718 OLJKHJRDAXAWQO-UHFFFAOYSA-N 208.276 3.374 0 30 BGAC O=C(Cc1ccc(Cl)cc1)c1ccccn1 37463976 JNWOQRGYQGWRAW-UHFFFAOYSA-N 231.682 3.160 0 30 BGAC in-vitro CCCCC(=O)c1ccc(N)cc1Cl 70042434 ZDKXLJGOAZBTIC-UHFFFAOYSA-N 211.692 3.295 0 30 BGAC CCCCn1c(=O)c(C)c(C)c2ccccc21 3138577 VFDBVZKIMMUGNA-UHFFFAOYSA-N 229.323 3.418 0 30 BGAC Nc1ccncc1-c1ccc(C(F)(F)F)cc1 70318395 YIZOOMZBAMWTCA-UHFFFAOYSA-N 238.212 3.350 0 30 BGAC Cc1ccc(C(C)C)c2c(=O)cc(N(C)C)oc12 101226191 OVFZCABVDALRTG-UHFFFAOYSA-N 245.322 3.291 0 30 BGAC CNc1nc(C23CC4CC(CC(C4)C2)C3)ns1 4382667 BIOIQHWMSOPSCW-UHFFFAOYSA-N 249.383 3.048 0 30 BGAC Nc1cccnc1Nc1ccccc1Cl 20317490 UGNLSLORCFETTK-UHFFFAOYSA-N 219.675 3.061 0 30 BGAC in-vitro CCCNC(=O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 33606348 VHLYQNIIJBSJPU-JHJVBQTASA-N 225.376 3.221 0 30 BGAC c1ccc(C2CC2)c(C[C@H]2CCCCN2)c1 694089882 WRXUPQOJTMDJGD-CQSZACIVSA-N 215.340 3.249 0 30 BGAC CN(C)c1ccc(CC(=O)c2ccccc2)cc1 1669443 GYZCLRQHTYJVEC-UHFFFAOYSA-N 239.318 3.178 0 30 BGAC O=C(OC1CCCCCCC1)c1ccncc1 2525018 WDLCNRFWRSEKCE-UHFFFAOYSA-N 233.311 3.351 0 30 BGAC CC(C)=Cc1ccc([C@@H](C)C(=O)O)cc1 6037101 WYUJTWQSJJRVIG-SNVBAGLBSA-N 204.269 3.298 0 30 BGAC in-vitro FC(F)(F)c1cc(Cl)[nH]c(=S)c1 19615748 JCKYGDOQICXVSH-UHFFFAOYSA-N 213.611 3.416 0 30 BGAC CC(=O)c1ccc(-c2ccc(F)cc2F)o1 142116 SUUQORKXDDWIQR-UHFFFAOYSA-N 222.190 3.427 0 30 BGAC CC1(C)Cc2ccc(Br)cc2O1 38293856 LECGLGPPTAQILF-UHFFFAOYSA-N 227.101 3.163 0 30 BGAC CC(=O)c1cccc(-c2ccncc2C)c1 85424603 YDLSKEVGZMBKGN-UHFFFAOYSA-N 211.264 3.260 0 30 BGAC COc1ccc2c(c1)C(=O)[C@@H]1CCCCC1=N2 101263669 WMUGJACFAGQICB-SNVBAGLBSA-N 229.279 3.154 0 30 BGAC COC(=O)[C@@H]1CC[C@@H]2C(=CCCC2(C)C)C1 197720873 BBLPOKYPRGVQJI-VXGBXAGGSA-N 222.328 3.322 0 30 BGAC O=NNc1cc(C(F)(F)F)ccc1Cl 200261812 MGJRWDMVYHRIDB-UHFFFAOYSA-N 224.569 3.452 0 30 BGAC CCCc1cc(=O)c2cc(C)cc(Cl)c2[nH]1 32099931 IKBKNEJXIKNURO-UHFFFAOYSA-N 235.714 3.442 0 30 BGAC NC1(c2ccc(Br)cc2Cl)CC1 222010790 NDHYCJVIKNXBMK-UHFFFAOYSA-N 246.535 3.050 0 30 BGAC Cc1ccc(-n2nc(C)c(C=O)c2Cl)cc1C 71563909 VRLOQAIMQACBBQ-UHFFFAOYSA-N 248.713 3.263 0 30 BGAC CCP(=O)(OC(F)(F)F)OC(F)(F)F 98090813 QATVHFYIURMLFI-UHFFFAOYSA-N 246.043 3.272 0 30 BGAC COc1ccc(Br)c2c1CCCC2 148358224 LLNRTRFMYAUIAV-UHFFFAOYSA-N 241.128 3.337 0 30 BGAC FC(F)Cc1ccc(Br)cc1 150220693 ZKYYBCSAJYZLDL-UHFFFAOYSA-N 221.044 3.257 0 30 BGAC CSC(=S)Nc1ccc(F)cc1F 91042 NZPGCSVBJUFVEI-UHFFFAOYSA-N 219.281 3.025 0 30 BGAC CC[C@H]1CCN[C@H]1c1cc(C)cc(C)c1 3733252 LPYYSLCBWFJMBV-GXTWGEPZSA-N 203.329 3.364 0 30 BGAC CCCN1C(=O)C(C)(C)[C@@H]1c1ccccc1 32169058 BVZDXMGNBZUIEH-LBPRGKRZSA-N 217.312 3.006 0 30 BGAC CCOC[C@H](C)Nc1c(C)cccc1CC 39102265 TUCNMBBYXHWXJC-LBPRGKRZSA-N 221.344 3.394 0 30 BGAC Brc1ccc(C2CCC2)cn1 42750182 HOAWXKTYMIYDQD-UHFFFAOYSA-N 212.090 3.112 0 30 BGAC CCCC[C@@H]1C[C@@H](CCCC)OCO1 32184313 UCPAZYFDPOUDHP-VXGBXAGGSA-N 200.322 3.498 0 30 BGAC N[C@@H](Cc1ccccc1)c1nc2ccccc2o1 34939384 GWKGYASZSOICTO-LBPRGKRZSA-N 238.290 3.070 0 30 BGAC O=[N+]([O-])c1cnc(Cl)c(-c2ccccc2)c1 47207374 NBOFTXBTCLHAJL-UHFFFAOYSA-N 234.642 3.310 0 30 BGAC CC(C)(C)C(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1C=CC[C@@H]21 299754794 SARNDXMIYRKJOG-KSSYENDESA-N 234.339 3.176 0 30 BGAC c1ccc(CNc2nc3cccnc3s2)cc1 14137 IHTWUZFGZMXDLY-UHFFFAOYSA-N 241.319 3.303 0 30 BGAC CC(=O)Cc1cccc(OCc2ccccc2)c1 2518624 ABANISFJNIMLEP-UHFFFAOYSA-N 240.302 3.397 0 30 BGAC CC[C@H](CCCCC1(CC)OCCO1)OC 143207462 PYXVZXBWKIGTNS-GFCCVEGCSA-N 230.348 3.125 0 30 BGAC C[C@H](N)c1ccc(-c2ccc(N(C)C)cc2)cc1 38070078 TUQNAWCBQBBLDL-LBPRGKRZSA-N 240.350 3.439 0 30 BGAC in-vitro Cc1c(F)cc(Br)c2cc[nH]c12 43220680 APJWRMDDRQDBDX-UHFFFAOYSA-N 228.064 3.378 0 30 BGAC in-vitro CC(C)(C)Cc1csc(Br)n1 2265381472 KEAGHQKQFBORHE-UHFFFAOYSA-N 234.162 3.494 0 30 BGAC Cc1cc(C)c(NC2=NCCS2)c(C)c1 17952085 QWVGZWUWCYGDGV-UHFFFAOYSA-N 220.341 3.127 0 30 BGAC COCc1csc(NC(=O)OC(C)(C)C)c1 521399267 XPVKLFPBXDOGKK-UHFFFAOYSA-N 243.328 3.242 0 30 BGAC CC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cn1 71676173 BTKFMFHSXIGWFU-UHFFFAOYSA-N 246.232 3.085 0 30 BGAC CCOC(=O)c1cc2c(Cl)c(C)ccc2[nH]1 390426357 WLRCVXSUUHJKGI-UHFFFAOYSA-N 237.686 3.306 0 30 BGAC CCOc1ccc(OCC)c(N(CC)CC)c1 5139378 XXJMDOIBGIZHNR-UHFFFAOYSA-N 237.343 3.330 0 30 BGAC CCNC(=O)C(C)([C@H](C)CC)[C@H](C)CC 5922076 MDYMPPDUOKNKEI-GHMZBOCLSA-N 213.365 3.221 0 30 BGAC CCOc1ccc(CC(F)(F)F)cc1 39099278 JAVKOWVSIYDPHH-UHFFFAOYSA-N 204.191 3.190 0 30 BGAC CCOC(=O)CCc1ccc(Cl)cc1Cl 43214517 OZBFTANALFSLEN-UHFFFAOYSA-N 247.121 3.489 0 30 BGAC O=C1c2ccccc2OC[C@H]1c1ccccc1 134623 RTRZOHKLISMNRD-ZDUSSCGKSA-N 224.259 3.046 0 30 BGAC biogenic,in-vitro c1ccc(-c2nccc3c2CCCC3)nc1 38212778 TXJSRHXPYVKTFK-UHFFFAOYSA-N 210.280 3.022 0 30 BGAC Cc1c(Br)cccc1[C@@H]1CCCN1 72202714 BMSYXCYQFFDZBY-NSHDSACASA-N 240.144 3.182 0 30 BGAC in-vitro CCCC[C@@H](NC(C)C)C(=O)c1ccccc1 2265384839 AZXKALLRCOCGBV-CQSZACIVSA-N 233.355 3.426 0 30 BGAC CC1(C)C[C@H]2C(=O)c3ccccc3[C@@H]2C1 149946743 CZEXQRHRIRBSAI-NWDGAFQWSA-N 200.281 3.403 0 30 BGAC CC[C@H]1C[C@H]1CCOC(=O)c1ccccc1 39102079 QFZQFRJDJIPGSX-WCQYABFASA-N 218.296 3.280 0 30 BGAC CCCCCCN1CCN(c2ccccc2)CC1 22007622 VBSTXRUAXCTZBQ-UHFFFAOYSA-N 246.398 3.389 0 30 BGAC CC(=O)[C@H](C)C[C@]1(C)CC[C@@H]2[C@@H](C1=O)C2(C)C 111898161 JLDMXUUKIJKVPA-NYMYIZQJSA-N 236.355 3.243 0 30 BGAC Clc1ccc(C=C2CCNCC2)cc1 86880970 MEIXEYGLIBALQM-UHFFFAOYSA-N 207.704 3.107 0 30 BGAC CC(C)(C)[C@@H]1CCCC[C@@H]1OCCCCO 90156315 GFVWSUIPAJYAEG-OLZOCXBDSA-N 228.376 3.380 0 30 BGAC Cc1cccc(Oc2cc(Cl)ncn2)c1 37342067 LWLIKTNTEGLOCQ-UHFFFAOYSA-N 220.659 3.231 0 30 BGAC Cc1csc(Nc2nc3ccccc3[nH]2)n1 4640 XVLVNBRVOHODDC-UHFFFAOYSA-N 230.296 3.071 0 30 BGAC N[C@@H]1CCc2cc(Cl)c(Br)cc21 238636823 KOCRJRQTCBCDAI-SECBINFHSA-N 246.535 3.049 0 30 BGAC CC(C)(C)CC(=O)OCc1ccccc1 5351828 WLTKXQISYPBOSS-UHFFFAOYSA-N 206.285 3.166 0 30 BGAC Cc1ccccc1[C@H]1CCCC[C@H](O)C1 70776648 OMWLGIXNRGBAAW-STQMWFEESA-N 204.313 3.404 0 30 BGAC in-vitro O=C1Nc2ccccc2/C1=C\[C@@H]1C[C@H]2C=C[C@H]1C2 100242003 SHMJVHGBOKXAFD-RQNDFKRMSA-N 237.302 3.234 0 30 BGAC CC(=O)c1ccccc1OC(=O)c1cccs1 78594 PCRBEFCJXDCGOM-UHFFFAOYSA-N 246.287 3.170 0 30 BGAC CC(=O)CCCc1ccc(Br)cc1 41284575 RQONWWZFAQLHMW-UHFFFAOYSA-N 241.128 3.361 0 30 BGAC CC(C)Oc1ccc2ccccc2c1N 45817186 YYEFTCMEXOSWKR-UHFFFAOYSA-N 201.269 3.209 0 30 BGAC CC1(C)C[C@@H]2c3ccccc3C(=O)[C@@H]2C1 149946531 CZEXQRHRIRBSAI-VXGBXAGGSA-N 200.281 3.403 0 30 BGAC CCOC(=O)[C@@]1(c2ccccc2)C[C@H]2C=C[C@H]1C2 100405187 OTAUMCQINVLSGE-DUVNUKRYSA-N 242.318 3.084 0 30 BGAC Clc1cc2nc(Br)sc2cn1 238557608 QYYGSQXZDSCTFJ-UHFFFAOYSA-N 249.520 3.107 0 30 BGAC Clc1ccc(-c2nnc(C3CC3)o2)cc1 120394 LYJQBIIIUNCLPW-UHFFFAOYSA-N 220.659 3.267 0 30 BGAC CC1=CC[C@@H](OC(=O)c2ccccc2)CC1 2047934 FJHFITFUGYVWLT-CYBMUJFWSA-N 216.280 3.342 0 30 BGAC Cc1cccc2nc3n(c12)CCC[C@H]3C 59268465 IGFXIIJRDFXFST-SNVBAGLBSA-N 200.285 3.242 0 30 BGAC CC(C)(C)[C@@]1(Cc2ccccc2)CCCN1 85702550 PPILGWOYLSTBOK-HNNXBMFYSA-N 217.356 3.397 0 30 BGAC CNc1cc(C)c(C)cc1Br 96841118 OCLYLRIADIYLNG-UHFFFAOYSA-N 214.106 3.108 0 30 BGAC CCOP(=O)(OCC)Oc1ccccc1 1532338 DHTQKXHLXVUBCF-UHFFFAOYSA-N 230.200 3.247 0 30 BGAC biogenic,in-vitro CCOCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 4213769 DXGZIMYAPNIRHS-FRRDWIJNSA-N 242.359 3.027 0 30 BGAC CCN1CCC=C(c2cccc3[nH]ccc23)C1 33885042 OHFSXVFFKNMVRS-UHFFFAOYSA-N 226.323 3.277 0 30 BGAC Fc1cc(Br)cc2c1CCC2 203766970 CHZUTJPIXUQKQP-UHFFFAOYSA-N 215.065 3.077 0 30 BGAC c1ccc(Nc2[nH]nc3ccccc23)cc1 5936814 MWKZLAQDGRSBHS-UHFFFAOYSA-N 209.252 3.307 0 30 BGAC Cc1cc(C(F)(F)F)cnc1Br 238495779 RNGBFMIZEULODE-UHFFFAOYSA-N 240.022 3.171 0 30 BGAC in-vitro O=C(Nc1ccc2ccccc2n1)c1ccccc1 152092 WPCHNALOYAPYPN-UHFFFAOYSA-N 248.285 3.487 0 30 BGAC Cc1cc(C(F)(F)F)n2nc(C(C)C)cc2n1 168560 PIXYUOUIURBFKF-UHFFFAOYSA-N 243.232 3.180 0 30 BGAC Cc1c(F)cccc1NC(=O)OC(C)(C)C 22005287 GOWOAABMUXCQKO-UHFFFAOYSA-N 225.263 3.481 0 30 BGAC CCOC(=O)C1(C(F)(F)F)CCCCC1 219510356 BIGSUMSLEYCXIS-UHFFFAOYSA-N 224.222 3.062 0 30 BGAC CC(C)(C)c1ccc2c(c1)[C@H](N)CCC2 19727419 YKXYZNXRTXTBEI-CYBMUJFWSA-N 203.329 3.320 0 30 BGAC in-vitro C[C@H]1CN[C@@H](c2cccc(Br)c2)C1 3704316 GBTNDEYFOVMNNI-LDYMZIIASA-N 240.144 3.120 0 30 BGAC CCC(=O)c1cc(F)cc(Br)c1 37594154 DSKFWYJZKMFSSZ-UHFFFAOYSA-N 231.064 3.181 0 30 BGAC in-vitro C=CC(=O)O[C@@H]1CC[C@H]2CCCC[C@H]2C1 256435221 ZKPBJHSNKLZLCD-GRYCIOLGSA-N 208.301 3.075 0 30 BGAC C[C@H]1CCCC[C@@H]1C(=O)N1CCCCCC1 5217949 CJLSOGGQZIXSMO-STQMWFEESA-N 223.360 3.215 0 30 BGAC O=C(O)c1ccc(F)cc1Nc1ccccc1 21999403 DQDYIKGGALFGSJ-UHFFFAOYSA-N 231.226 3.268 0 30 BGAC O=[S@](O)c1cccc2cccc(Cl)c12 2265385195 OSFPZDAJUWRHIB-UHFFFAOYSA-N 226.684 3.074 0 30 BGAC CC(C)(C(=O)O)c1ccc(C(F)(F)F)s1 307145222 MLWHMDCYFOWRDR-UHFFFAOYSA-N 238.230 3.129 0 30 BGAC CC(C)C[C@@H](C)C[C@H](C)COCCCN 5759696 PYGQSOZHWWYOSL-OLZOCXBDSA-N 215.381 3.060 0 30 BGAC COc1cc(C)nc2c(C)cc(C)cc12 39104983 JWGYRNDOZHZNLJ-UHFFFAOYSA-N 201.269 3.169 0 30 BGAC CC(=N)Nc1nc2c(C)cccc2s1 45236080 QYYCBMHJNFCNKW-UHFFFAOYSA-N 205.286 3.014 0 30 BGAC CC(C)[C@H]1CCCN1c1ccc(N)cc1F 84125301 VLFPCUDGQAXHTO-GFCCVEGCSA-N 222.307 3.033 0 30 BGAC in-vitro Cc1c(C(=O)O)[nH]c2ccc(C(F)(F)F)cc12 97758359 LECJPQOXBUBLQP-UHFFFAOYSA-N 243.184 3.193 0 30 BGAC COc1cccc2nc(C(C)C)sc12 45236199 UPEPABLDNSZCOO-UHFFFAOYSA-N 207.298 3.428 0 30 BGAC Cc1cc2c(F)cc(Br)cc2[nH]1 238501682 UEHNFZXIFKIMEY-UHFFFAOYSA-N 228.064 3.378 0 30 BGAC Clc1ncc(Br)c2c1CCCC2 307244663 LLQQCENFYKPBHW-UHFFFAOYSA-N 246.535 3.376 0 30 BGAC CC(C)(C)c1ccc2c(c1)[C@@H](N)CCC2 19727421 YKXYZNXRTXTBEI-ZDUSSCGKSA-N 203.329 3.320 0 30 BGAC in-vitro CC(C)CC1S[C@@H](C)N[C@H](C)S1 32166990 FVPPILNIVWRBNY-YUMQZZPRSA-N 205.392 3.120 0 30 BGAC endogenous,in-man COC(=O)C=C1CCC(c2ccccc2)CC1 34081332 XHTQDIAKNSUYJB-UHFFFAOYSA-N 230.307 3.444 0 30 BGAC in-vitro CC[C@@H](C)c1ncc(CC(C)C)nc1OC 35855298 IDHPEMYHBNUQMC-SNVBAGLBSA-N 222.332 3.197 0 30 BGAC COc1ccccc1COc1cccc(N)c1C 43457057 LNCUUAGXZYBMEF-UHFFFAOYSA-N 243.306 3.165 0 30 BGAC in-vitro O=Cc1cc(Cl)c(F)cc1C(F)(F)F 34365056 LBGBURWCMJJQKG-UHFFFAOYSA-N 226.556 3.310 0 30 BGAC NCCCCc1cc(Cl)sc1Cl 83687681 OFSHJCDAGYEWNN-UHFFFAOYSA-N 224.156 3.336 0 30 BGAC COc1c(C)cc(Cl)cc1[C@@H]1C[C@H](C)CN1 3705095 KXDRHQNQKYWVIL-UFBFGSQYSA-N 239.746 3.328 0 30 BGAC CC(C)(C)CCO[C@H](C(=O)O)c1ccccc1 90347983 ILXDJVUNIOATOY-LBPRGKRZSA-N 236.311 3.265 0 30 BGAC Cc1cc(=S)n2c3c(cccc13)OC2 39124797 AQULNGLHWQSXLT-UHFFFAOYSA-N 203.266 3.029 0 30 BGAC FC(F)(F)c1ccn2c(Cl)cnc2c1 514255795 LXYJUEWAMSLKAD-UHFFFAOYSA-N 220.581 3.007 0 30 BGAC c1ccc(-c2cc3ccccc3nn2)cc1 170760 AJUMVVYEUXGKQU-UHFFFAOYSA-N 206.248 3.297 0 30 BGAC CC[C@@]1(CCc2ccccc2)CCCN1 85699115 GIXFQXXBIUWPQX-AWEZNQCLSA-N 203.329 3.151 0 30 BGAC CCCSC(=O)N1CCCCCC1 5648399 CCHAJHCNTVMJPW-UHFFFAOYSA-N 201.335 3.126 0 30 BGAC Nc1nc(-c2cc(-c3ccccc3)no2)cs1 154733 FQDDGRPOSWOGTD-UHFFFAOYSA-N 243.291 3.047 0 30 BGAC CCCCNC(=O)c1cc2cc(CC)ccc2[nH]1 4365071 ZQVSZLWVTAJZKT-UHFFFAOYSA-N 244.338 3.260 0 30 BGAC C[C@@H](CCC(=O)O)SSc1ccccn1 95628380 OOUPHXWHXYLQBK-QMMMGPOBSA-N 243.353 3.075 0 30 BGAC Clc1cc(I)cs1 221961948 WVDYOBRGCZIDPH-UHFFFAOYSA-N 244.484 3.006 0 30 BGAC FC(F)c1nc(Br)ccc1Cl 238566824 FNEXXBBQQOJMHD-UHFFFAOYSA-N 242.450 3.435 0 30 BGAC C[C@@H]1CC[C@]2(C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)O1 256410933 CYMMPGKBOROHLH-IZMFDJJNSA-N 206.329 3.380 0 30 BGAC Fc1ccc2ccc(Br)cc2n1 498036729 UFLNYVMSQDPNBL-UHFFFAOYSA-N 226.048 3.136 0 30 BGAC CC1=CC(=O)O[C@]2(C[C@H](C)CC[C@@H]2C(C)C)O1 32135991 WEUGLSGCWUMGED-QKCSRTOESA-N 238.327 3.252 0 30 BGAC NC1(c2cccc(F)c2F)CCCCC1 69640488 CBGUIPOVLRXSBN-UHFFFAOYSA-N 211.255 3.083 0 30 BGAC CCSC(=O)c1ccc(Cl)cc1 82048329 PUGWLRJVMNHOCL-UHFFFAOYSA-N 200.690 3.233 0 30 BGAC Nc1cccnc1-c1ccc(Cl)s1 95942501 JCTUHMGHJHEGFF-UHFFFAOYSA-N 210.689 3.046 0 30 BGAC in-vitro c1ccc2c(c1)CC[C@@H](N1CCCCCC1)C2 3779218 NGYPTABXXSQOAZ-MRXNPFEDSA-N 229.367 3.420 0 30 BGAC CC(C)(C)c1cncc(Br)c1 79066702 XNZQADYGVBDTEF-UHFFFAOYSA-N 214.106 3.142 0 30 BGAC Fc1ccc(F)c(CNCC2CCCC2)c1 37257419 YPSAXYFPHGHDFA-UHFFFAOYSA-N 225.282 3.245 0 30 BGAC CC(C)(Cc1ccccc1)C1OCC=CCO1 38652400 JLJASZYKQUSLEF-UHFFFAOYSA-N 232.323 3.184 0 30 BGAC O=C1c2ccccc2Cc2ccc(Cl)cc21 39369883 DZJUUOUBBLVXSV-UHFFFAOYSA-N 228.678 3.475 0 30 BGAC CCCCC=C=CCCC(=O)NCC(C)C 5820076 MDXLCORVQOOIIY-UHFFFAOYSA-N 223.360 3.440 0 30 BGAC C[C@@H]1CCC=CCN1C(=O)OCc1ccccc1 35874841 VREBIURYOUWZMM-CYBMUJFWSA-N 245.322 3.364 0 30 BGAC CC1=C(C)[C@@]2(F)C(F)(F)C(F)(F)[C@]12F 137234839 ZZIIKPOSXGWMMR-WDSKDSINSA-N 216.124 3.037 0 30 BGAC COC(=O)[C@@H]1CCC[C@@H]2C1=CCCC2(C)C 197720934 HRIQOBOIPVQKCV-VXGBXAGGSA-N 222.328 3.322 0 30 BGAC CC(C)C[C@@H]1S[C@@H](C)N[C@@H](C)S1 245204666 FVPPILNIVWRBNY-BRPSZJMVSA-N 205.392 3.120 0 30 BGAC endogenous,in-man CCOC(=O)CCCCCc1cccc(O)c1 2265385070 WJCTYLRQOXXRMN-UHFFFAOYSA-N 236.311 3.058 0 30 BGAC NCc1ccc(Cl)cc1C(=O)c1ccccc1 32155807 YHSCBLSYYDIOFJ-UHFFFAOYSA-N 245.709 3.030 0 30 BGAC CCO[C@H]1c2ccccc2CC[C@H]1OCC 39098895 OJOFQHHEESKEEV-KGLIPLIRSA-N 220.312 3.116 0 30 BGAC N[C@@H](c1cc(Cl)ccc1Cl)[C@H]1CCOC1 48623248 IEPFJYJWIRRJLA-WRWORJQWSA-N 246.137 3.030 0 30 BGAC in-vitro CCOC(=O)[C@@]1(c2ccccc2)C[C@H]2CC[C@H]1C2 100405195 MHLXHLFXWNSRON-DUVNUKRYSA-N 244.334 3.308 0 30 BGAC CC(C)(C)C(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12 257157485 SARNDXMIYRKJOG-NJMOYASZSA-N 234.339 3.176 0 30 BGAC CCOc1ccc(-c2ccc(C)cn2)cc1 39099951 JAUPTIPWCUYPHX-UHFFFAOYSA-N 213.280 3.456 0 30 BGAC CC(C)(C)c1cccc([C@H]2CCNC2)c1 145837645 PZQVLTNTQSGAEG-LBPRGKRZSA-N 203.329 3.061 0 30 BGAC Cc1cc2cccnc2cc1Br 238513307 FOCSSPCKSNHEGI-UHFFFAOYSA-N 222.085 3.306 0 30 BGAC OCc1cccc(-c2c(F)cccc2F)c1 67803009 RQRNSDKUIAXBPS-UHFFFAOYSA-N 220.218 3.124 0 30 BGAC O=C(O)Nc1ccc(Cl)c(Cl)c1 5511714 VTAQLGRULYHNQX-UHFFFAOYSA-N 206.028 3.083 0 30 BGAC FC(F)(F)c1cccc([C@H]2CCCNC2)c1 33853013 NAAXALWMZKHEHY-JTQLQIEISA-N 229.245 3.172 0 30 BGAC in-vitro Brc1snc2ccccc12 60106753 YCFSBJXGDKDEFM-UHFFFAOYSA-N 214.087 3.059 0 30 BGAC Cc1ccc(-c2cncc(Cl)n2)cc1 84025117 SPNHICMLNGTAFL-UHFFFAOYSA-N 204.660 3.105 0 30 BGAC NCc1ccc2cc(Br)ccc2c1 116932495 QPJRNCVRMSXTKS-UHFFFAOYSA-N 236.112 3.061 0 30 BGAC CC1=CC[C@H](OC(=O)c2ccccc2)CC1 1675124 FJHFITFUGYVWLT-ZDUSSCGKSA-N 216.280 3.342 0 30 BGAC CC(C)[C@H](CC(=O)O)c1ccc(F)c(F)c1 36161986 PRRHJQZZGSWXRH-VIFPVBQESA-N 228.238 3.179 0 30 BGAC CCN1CC[C@@H](c2ccccc2)[C@@H](C)C1 39100844 FSXXSICSICILAI-GXTWGEPZSA-N 203.329 3.132 0 30 BGAC Cc1cc(F)c(-c2ccccc2)cc1N 232106120 HYWHWEPOUFCDRZ-UHFFFAOYSA-N 201.244 3.383 0 30 BGAC CC(=O)CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C 38652247 MDWSMUFPCWONGB-NPQIQWPPSA-N 234.339 3.473 0 30 BGAC CCc1cccc([C@H](C)c2ccccn2)n1 39101578 RRAJSFGXDIFPOZ-LLVKDONJSA-N 212.296 3.191 0 30 BGAC Nc1ccc2c(Br)csc2c1 212193826 LDSVFSBASQMGLG-UHFFFAOYSA-N 228.114 3.246 0 30 BGAC COC1=NC[C@@H](c2ccccc2)C(C)(C)C1 675050600 ZQSADWPQDIIFSC-LBPRGKRZSA-N 217.312 3.245 0 30 BGAC CC1=CCN(OCC(C)C)C=C1Br 1307282300 WTVFMHHWYWRUCM-UHFFFAOYSA-N 246.148 3.072 0 30 BGAC CCCCCOc1nncc(-c2ccccc2)n1 33864789 GBWOVXNOZNKGDR-UHFFFAOYSA-N 243.310 3.108 0 30 BGAC CC1(C)[C@H](C[C@H]2C[C@]2(C)CO)C[C@H]2C[C@]21C 148719233 OAKFACUIGQLOCA-CYHVGBIXSA-N 222.372 3.467 0 30 BGAC Cc1cc2c(F)ccc(Br)c2[nH]1 96379269 MJYFLHWYHASGRR-UHFFFAOYSA-N 228.064 3.378 0 30 BGAC CC[Si](CC)(CC)c1cnccc1Cl 196818503 GWNRVPLCUVNANO-UHFFFAOYSA-N 227.811 3.451 0 30 BGAC CNC(=S)c1sc2ccccc2c1C 172479 HYINHWYEHSICDI-UHFFFAOYSA-N 221.350 3.105 0 30 BGAC CN[C@H]1C[C@@H](c2ccccc2)c2ccccc21 29483330 CQAWOEOUYHDAIL-HOTGVXAUSA-N 223.319 3.483 0 30 BGAC NC1(CCc2ccccc2)CCCCC1 37463903 DJBIHDGQDKHFKB-UHFFFAOYSA-N 203.329 3.281 0 30 BGAC C[C@H](CO)c1ccc(Cl)c(Cl)c1 85657487 DARPFNFCRVPCRH-ZCFIWIBFSA-N 205.084 3.089 0 30 BGAC in-vitro CC[n+]1ccccc1-c1cn(C)c2ccccc12 223749497 LCYBFMIVBNPZLE-UHFFFAOYSA-N 237.326 3.153 0 30 BGAC CC[C@H](C)[C@H](C)S(=O)(=O)[C@H](C)[C@@H](C)CC 263583884 DDFDWDMMKMAJSK-FIQHERPVSA-N 234.405 3.270 0 30 BGAC Cc1nn(C(=O)OC(C)(C)C)c2ccccc12 34457658 MMUIKYZTKGHOEH-UHFFFAOYSA-N 232.283 3.128 0 30 BGAC Cc1ccc(C[C@H]2Cc3ccccc3[C@H]2N)cc1 43647768 AGHOFAOQAXOGHB-RDJZCZTQSA-N 237.346 3.410 0 30 BGAC COCC[C@H](N)c1ccc(Cl)c(Cl)c1 53147253 WDNFBDITRUKREU-JTQLQIEISA-N 234.126 3.030 0 30 BGAC Fc1cccc(-n2nccc2-c2ccccn2)c1 72190535 MSJZZOVWSOSNCU-UHFFFAOYSA-N 239.253 3.073 0 30 BGAC CNCC1c2ccccc2-c2ccccc21 2599314 FBSAGIUUWCAGIU-UHFFFAOYSA-N 209.292 3.018 0 30 BGAC Cc1ccc(-c2cn3cc(Cl)cnc3n2)cc1 15042914 IMCKHGRSSDFLEX-UHFFFAOYSA-N 243.697 3.358 0 30 BGAC Cc1ccc(-c2cccc(Br)n2)nc1 35653888 QBCBAEQKHOFINO-UHFFFAOYSA-N 249.111 3.215 0 30 BGAC CO[C@H](C)c1ccccc1Br 218897110 ARONTLUOKIMGCG-SSDOTTSWSA-N 215.090 3.157 0 30 BGAC O=C1c2ccccc2C[C@H]1Cc1ccccc1 4962095 AKAKCEPCLVSYHK-CQSZACIVSA-N 222.287 3.284 0 30 BGAC Nc1cccc2c(Br)cc(F)cc12 1565503609 LDBJFBNIMMSHFW-UHFFFAOYSA-N 240.075 3.324 0 30 BGAC CC(C)(C)[C@@H](N)CCc1ccc(F)cc1 36683894 JFHCPEUKOLRUHW-LBPRGKRZSA-N 209.308 3.132 0 30 BGAC CCO[C@H]1CCc2ccccc2[C@@H]1OCC 39098896 OJOFQHHEESKEEV-KBPBESRZSA-N 220.312 3.116 0 30 BGAC O[C@H]1CCCCCC[C@H]1CNCc1ccccc1 4262561 SZZGTRGCWTUUGR-HOTGVXAUSA-N 247.382 3.108 0 30 BGAC CCCCc1ccc(C[C@@H](N)CC)cc1 44400053 CMSLXOUMTQBDFA-AWEZNQCLSA-N 205.345 3.309 0 30 BGAC CCN(CC)C(=O)c1cc2sccc2s1 108361 IHGIUUOGBKMUGZ-UHFFFAOYSA-N 239.365 3.445 0 30 BGAC CCCCCC[C@@H](CCC)OP(=O)(O)O 5820440 VEUUGZQJNGFYBU-SNVBAGLBSA-N 238.264 3.235 0 30 BGAC CCNC(=O)C1([C@@H](C)CC)CCCCC1 33506998 CGGBZUIEPKRGGJ-NSHDSACASA-N 211.349 3.119 0 30 BGAC CCOCO[C@H]1C[C@@H](C)CC(C)(C)C1 39111277 UNLXQJFUEVOBIS-MNOVXSKESA-N 200.322 3.212 0 30 BGAC Cc1ncsc1-c1ccc([C@@H](C)N)cc1 616567821 CNZNRMWCDRNGBO-MRVPVSSYSA-N 218.325 3.138 0 30 BGAC CC[C@H](c1cccc(OC)c1)[C@@H](C)CN(C)C 34456061 JKVBTSJLQLSTHJ-WFASDCNBSA-N 235.371 3.387 0 30 BGAC Brc1c[nH]nc1C1CCCCC1 42415171 JWEHPPBHYMETMF-UHFFFAOYSA-N 229.121 3.220 0 30 BGAC in-vitro C[C@@H]1Cc2sc(C(=O)O)cc2[C@@H](C)C1 82830348 CRZFQBIPIXTJQU-BQBZGAKWSA-N 210.298 3.132 0 30 BGAC CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccco1 4343268 LXYWFGIARBAFBQ-JHJVBQTASA-N 249.354 3.470 0 30 BGAC CC(C)(C)[C@H](N)CCc1ccc(F)cc1 36683893 JFHCPEUKOLRUHW-GFCCVEGCSA-N 209.308 3.132 0 30 BGAC CC(C)(C)C(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1C=CC[C@H]12 31361005 SARNDXMIYRKJOG-NZEXEKPDSA-N 234.339 3.176 0 30 BGAC Oc1ccc([C@@H]2COc3ccccc3C2)cc1 34027852 CEBCNQDOUUFDEX-ZDUSSCGKSA-N 226.275 3.111 0 30 BGAC O=C(O)/C=C\c1cc(Cl)ccc1Cl 77034549 LYYBVUOVYNSRSE-RJRFIUFISA-N 217.051 3.091 0 30 BGAC Cc1cc(CN2C[C@@H](C)C[C@@H](C)C2)cc(C)c1O 166603 MHNMNWZBRZMGEJ-TXEJJXNPSA-N 247.382 3.487 0 30 BGAC Oc1ccc([C@H]2CCc3ccc(O)cc3O2)cc1 898785 YXMLGIGHGPSEKA-CQSZACIVSA-N 242.274 3.164 0 30 BGAC biogenic,in-vivo CCc1cc(O)c(OC)cc1[C@H](C)CC 34268741 QYBGZFCAOYHVTH-SECBINFHSA-N 208.301 3.477 0 30 BGAC CN[C@@H]1CC=CC[C@H]1c1ccccc1C 238325962 NRPPOQCDTHYBCR-UONOGXRCSA-N 201.313 3.017 0 30 BGAC Cc1oc(-c2ccc(Cl)cc2)cc1CO 4483156 GQHKNJRCVPQMQL-UHFFFAOYSA-N 222.671 3.401 0 30 BGAC CC(C)C(=O)OCC[C@@H](C)c1ccccc1 33608086 KHLORCDQQNVRAB-GFCCVEGCSA-N 220.312 3.379 0 30 BGAC CCCc1cc(=O)c2cc(C)cc(C)c2[nH]1 32099921 WYUWWDJRHHXESV-UHFFFAOYSA-N 215.296 3.097 0 30 BGAC CC(C)(C)C(=O)N1CCC[C@@H]1c1ccsc1 83924835 VWDLUSNCEWOCJC-LLVKDONJSA-N 237.368 3.458 0 30 BGAC in-vitro FC(F)(F)c1ccccc1C1(F)CCNCC1 126663581 KCVHAPMAAYEFKQ-UHFFFAOYSA-N 247.235 3.254 0 30 BGAC Cc1cccc([C@H](C)c2ncc[nH]2)c1C 56898872 FXJRDUKXWHFPND-NSHDSACASA-N 200.285 3.178 0 30 BGAC in-man COC(=O)c1ccc(OCC2CCCCC2)cc1 60694557 XLMVRKFZNFZUNP-UHFFFAOYSA-N 248.322 3.432 0 30 BGAC CC(C)(C)OC(=O)NC1CCC=CCC1 113901981 IYTPYHVOVYKGKE-UHFFFAOYSA-N 211.305 3.010 0 30 BGAC CC(C)[C@@H]1CC=C(C[C@@H]2CCC(=O)O2)CC1 33637367 WBQWMDBLUQLXSV-OLZOCXBDSA-N 222.328 3.465 0 30 BGAC O=C(O)c1ccc(-c2cccc3cccnc23)o1 37338183 GFHVRHGCUMUTBV-UHFFFAOYSA-N 239.230 3.193 0 30 BGAC in-vitro c1ccc(C[C@@H]2Cc3ccccc3N2)cc1 38417015 VVAJLLNURZDAGM-CQSZACIVSA-N 209.292 3.266 0 30 BGAC in-vitro Cc1cc(C(F)F)ncc1Br 238521014 RBHSMWMRFYGTAT-UHFFFAOYSA-N 222.032 3.090 0 30 BGAC CSc1ccc(C=Cc2cccc[n+]2C)cc1 2265279596 CWWCLJGOQRIHTN-UHFFFAOYSA-N 242.367 3.403 0 30 BGAC CC1=CC[C@H]([C@@H](C)C[C@@H]2CCC(=O)O2)CC1 33610950 QHJBCNKYSABBGA-AVGNSLFASA-N 222.328 3.465 0 30 BGAC CC1(C)CCc2nc(Br)sc2C1 96983894 WFTILCWJUXYCIR-UHFFFAOYSA-N 246.173 3.421 0 30 BGAC CC1(C)CN=C(Nc2ccccc2F)S1 161679 GTLQUHPYIWENFW-UHFFFAOYSA-N 224.304 3.119 0 30 BGAC Cc1cc(Br)cc2[nH]c(=S)[nH]c12 15042960 FAFYEJCLBCSEAD-UHFFFAOYSA-N 243.129 3.296 0 30 BGAC COc1ccc([C@H](N)c2cccc(Cl)c2)cc1 19421774 IWXYQFXMPXWJNF-AWEZNQCLSA-N 247.725 3.397 0 30 BGAC CC1(C)COc2cc(Br)ccc21 95764197 UCPHBYAQDAORRE-UHFFFAOYSA-N 227.101 3.119 0 30 BGAC CC(=O)SCc1coc(-c2ccccc2)n1 95829247 JWTRSFRVJVXWNM-UHFFFAOYSA-N 233.292 3.121 0 30 BGAC in-vitro C[C@H](Br)c1ccc(Cl)cn1 117127501 YAEGOJJLYKVGKD-YFKPBYRVSA-N 220.497 3.191 0 30 BGAC C[C@@H](CO)c1ccc(Cl)c(Cl)c1 85657485 DARPFNFCRVPCRH-LURJTMIESA-N 205.084 3.089 0 30 BGAC in-vitro Cc1sc(C)c(Br)c1C 200069107 BFJFNKVVMHQWOS-UHFFFAOYSA-N 205.120 3.436 0 30 BGAC N[C@@H](c1ccc2ccccc2c1)C(F)(F)F 72194955 OWHGHTQGZFFGAL-NSHDSACASA-N 225.213 3.402 0 30 BGAC COc1cc(OC)c(Cl)cc1Cl 32153717 BGNXWFHKYIWIEQ-UHFFFAOYSA-N 207.056 3.011 0 30 BGAC CC[C@H](Oc1cc(Cl)cc(Cl)c1)C(=O)O 37374068 XBQZTXIEWGIKFR-VIFPVBQESA-N 249.093 3.235 0 30 BGAC Cc1ccc([C@@H](N)c2ccccc2)c(F)c1 87331494 MXRIXYPWQIREOR-AWEZNQCLSA-N 215.271 3.182 0 30 BGAC Brc1cccc2csnc12 96328426 VRYOBBCFDBTBLB-UHFFFAOYSA-N 214.087 3.059 0 30 BGAC C[C@@H]1CCN2c3c(Cl)cccc3NC[C@H]2C1 229305510 CNOSMZVKRZCRLK-NXEZZACHSA-N 236.746 3.370 0 30 BGAC c1cc2c(cc1NCC1CCCCC1)OCCO2 19916075 DXWVJHCCBPLGMA-UHFFFAOYSA-N 247.338 3.450 0 30 BGAC O=C(Cl)c1cc(Cl)c(Cl)s1 143580372 SXMQLCWQBKSQSK-UHFFFAOYSA-N 215.488 3.434 0 30 BGAC Clc1cccc(/C=C/n2cccn2)c1 198508097 NFZAAQVIXFSIOY-VMPITWQZSA-N 204.660 3.164 0 30 BGAC CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1ccco1 162075 LXYWFGIARBAFBQ-AGIUHOORSA-N 249.354 3.470 0 30 BGAC Cc1n[nH]c(=S)n1[C@H]1CCC[C@@H](C)C1 37256426 JVCUKOSWNXMSJY-APPZFPTMSA-N 211.334 3.000 0 30 BGAC in-vitro CCCN(CCC)CCc1ccccc1 38363681 XKVJUEJDVGYAGS-UHFFFAOYSA-N 205.345 3.351 0 30 BGAC O[C@@H]1CCC[C@H]1Cc1cccc(Cl)c1 43655939 YODOSUXIFIKCCI-CMPLNLGQSA-N 210.704 3.044 0 30 BGAC in-vitro C[C@@H](O)c1ccc(Cl)c(Br)c1 123702523 RGOUFUGNDAWVER-RXMQYKEDSA-N 235.508 3.156 0 30 BGAC Brc1cccc2c1[nH]c1ccncc12 575440701 PIJJWOBFUYPXKA-UHFFFAOYSA-N 247.095 3.479 0 30 BGAC Oc1c[nH]c2ccc(Br)c(Cl)c12 13544494 AXCKOXONHIRKQP-UHFFFAOYSA-N 246.491 3.289 0 30 BGAC in-vitro CCCc1cc(=O)c2cc(Cl)cc(C)c2[nH]1 32099929 UJKVPPKHEIKNLN-UHFFFAOYSA-N 235.714 3.442 0 30 BGAC COc1cc2ccc(Cl)nc2cc1F 145642273 KXIUJIPISYINBN-UHFFFAOYSA-N 211.623 3.036 0 30 BGAC NCC(F)(F)c1cc(Cl)sc1Cl 236189476 NJOXOKUSUBBTHM-UHFFFAOYSA-N 232.082 3.105 0 30 BGAC CCOc1ccc2nc(OCC)ccc2c1 39100291 NVOVCPLIFBBJEF-UHFFFAOYSA-N 217.268 3.032 0 30 BGAC C[C@H](O)c1ccc(Br)c(Cl)c1 125766572 VEMGWGZRSYWIBT-YFKPBYRVSA-N 235.508 3.156 0 30 BGAC CCCCCC[C@H]1CCOC(C)(C)O1 5018824 NTQWEWCCBORJBD-NSHDSACASA-N 200.322 3.498 0 30 BGAC CCc1cc2ccc(OC)cc2nc1Cl 32099714 CENAQQALKXXNEE-UHFFFAOYSA-N 221.687 3.459 0 30 BGAC O=C1CCC[C@]2(C1)C[C@H]2c1ccccc1 39111290 HJYXAONTQXIVMD-KBPBESRZSA-N 200.281 3.303 0 30 BGAC CC[C@H](C)OB(O[C@@H](C)CC)O[C@@H](C)CC 195752545 MOFPNEADTSBYFQ-SRVKXCTJSA-N 230.157 3.417 0 30 BGAC CC(C)(C)[C@@H](N)CCc1ccccc1F 36683930 XCIMZSRQJHVJQJ-LBPRGKRZSA-N 209.308 3.132 0 30 BGAC C[C@@]1(c2ccc(Br)c(F)c2)CCO1 958692160 OIACHCSKKURNGP-JTQLQIEISA-N 245.091 3.224 0 30 BGAC COCCc1ccc(OC(C)(C)C)cc1 33608169 HBOCSQWJBVYGQZ-UHFFFAOYSA-N 208.301 3.053 0 30 BGAC CC(C)NC(=O)[C@H]1C[C@H](C)CC[C@H]1C(C)C 256090280 MTOKWHLXXJOHAZ-AGIUHOORSA-N 225.376 3.219 0 30 BGAC N[C@H](c1cc(Cl)ccc1Cl)[C@H]1CCOC1 48623251 IEPFJYJWIRRJLA-CPCISQLKSA-N 246.137 3.030 0 30 BGAC in-vitro Cc1c(C)n(C2CCCCC2)c2ncnc(O)c12 238853339 JDJVVTXNSDAMKK-UHFFFAOYSA-N 245.326 3.259 0 30 BGAC in-vitro C[C@@H]1C[C@@]23C[C@H]1C(=O)[C@H]2CCCC3(C)C 606573426 KECSZPXAXJKCSD-ZHSDAYTOSA-N 206.329 3.428 0 30 BGAC CC[C@@H](C)C(=O)O[C@H](C)c1ccccc1 33609587 KOQHMJIFZXCPNR-GHMZBOCLSA-N 206.285 3.337 0 30 BGAC CCO[C@@H]1C[C@H](C)Nc2ccc(C)cc21 39099360 HGKYVZNOMXOEKP-GXFFZTMASA-N 205.301 3.277 0 30 BGAC CC(C)(C)[Si](C)(C)OCCCCC(=O)O 196045053 SHPDANKLQUNHLA-UHFFFAOYSA-N 232.396 3.263 0 30 BGAC CCC(=O)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 256081466 OZTDQTXYXZFKJA-SDDRHHMPSA-N 210.317 3.299 0 30 BGAC CC(C)COc1ccc([C@H]2C[C@@H](C)CN2)cc1 3705139 PKDPZEJXGDPBMN-IUODEOHRSA-N 233.355 3.392 0 30 BGAC O=C(O)C1(Nc2ccccc2F)CCCCC1 4264395 ZKXKMSMSLQWXHE-UHFFFAOYSA-N 237.274 3.025 0 30 BGAC Nc1cc(C(F)(F)F)c(Cl)cc1F 202390642 FTWJRPLRTPYTJN-UHFFFAOYSA-N 213.561 3.080 0 30 BGAC CC1(C)Cc2sc(N)nc2-c2ccccc21 34963767 JFUNXKORJHTCMM-UHFFFAOYSA-N 230.336 3.226 0 30 BGAC CC(C)(C)c1cc([C@@H](N)CO)cc(C(C)(C)C)c1 72199079 GODKSIZLEOJZHJ-AWEZNQCLSA-N 249.398 3.274 0 30 BGAC CCCC[C@H](CC)COC(=S)S 33985828 VYDAODLKTMVFQI-QMMMGPOBSA-N 206.376 3.434 0 30 BGAC C1=Nc2ccc3ncsc3c2SC1 45237789 BJMRZMJPLKYZRY-UHFFFAOYSA-N 206.295 3.104 0 30 BGAC O=c1c(N2CCCCC2)csc2ccccc12 5202373 JZIGOSGKAQJDFZ-UHFFFAOYSA-N 245.347 3.252 0 30 BGAC Clc1nc2cc(Br)cnc2s1 91301703 BMHFKZSCFLPSPX-UHFFFAOYSA-N 249.520 3.107 0 30 BGAC Cc1ccccc1CNc1ccccc1N 48265834 MHGXYBDXVPPMGS-UHFFFAOYSA-N 212.296 3.189 0 30 BGAC Cc1cc(Cl)sc1Br 39628644 RPIZMUZGZZSEJZ-UHFFFAOYSA-N 211.511 3.472 0 30 BGAC c1cc([C@H]2CCCCCN2)c2cccnc2c1 6392052 PTAQRCYCWKOIAX-CQSZACIVSA-N 226.323 3.440 0 30 BGAC CSCC(=O)c1ccc(C(F)(F)F)cc1 39120873 JZJVYPCVACCIFG-UHFFFAOYSA-N 234.242 3.251 0 30 BGAC in-vitro Cc1ccc(Br)c2c1NCC2(C)C 88107842 NWHACQZKQYQJDL-UHFFFAOYSA-N 240.144 3.461 0 30 BGAC O=C=Nc1cc(F)c(Cl)cc1Cl 148169489 BLHMSURGLUZWTL-UHFFFAOYSA-N 206.003 3.100 0 30 BGAC CCCC1(c2ccccc2)CC(NC)C1 2265385764 QCOUTVSWXQVROA-UHFFFAOYSA-N 203.329 3.106 0 30 BGAC CCCc1cc(=O)c2c(C)cc(C)cc2[nH]1 32099919 PXIFTXJDJQUXQV-UHFFFAOYSA-N 215.296 3.097 0 30 BGAC CCCc1cc(=O)c2ccc(C)c(C)c2[nH]1 32099922 AAQVDNPROPYIJG-UHFFFAOYSA-N 215.296 3.097 0 30 BGAC Brc1cccc2cnsc12 82371267 LARBSDOBTWXILM-UHFFFAOYSA-N 214.087 3.059 0 30 BGAC CCCC(=O)OC[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 256333537 XTDIPJOCJZHMMU-MJDBTJCESA-N 236.355 3.402 0 30 BGAC Cc1cccc2nc(-c3cccs3)oc(=O)c12 152153 BLQXXXGKAYHLEZ-UHFFFAOYSA-N 243.287 3.225 0 30 BGAC c1ccc2ncc([C@@H]3CCCCN3)cc2c1 3734737 AKCWNPNUEGRCQW-AWEZNQCLSA-N 212.296 3.049 0 30 BGAC Cc1ccccc1C(=S)N1CCCCC1 32252935 FQVAVHZMXHGPBX-UHFFFAOYSA-N 219.353 3.156 0 30 BGAC Cc1ccccc1C(N)c1ccccc1C 37466900 PDPZUUCRTFJFOZ-UHFFFAOYSA-N 211.308 3.352 0 30 BGAC in-vitro CCOC(=O)/C=C1\Sc2ccccc2N1CC 39119002 VSWFXZOCQWHLEA-XFXZXTDPSA-N 249.335 3.023 0 30 BGAC C[C@@H](CCO)c1ccc2c(c1)CCCC2 41213009 UQWYXNUSGNOMCF-NSHDSACASA-N 204.313 3.051 0 30 BGAC CC(=O)c1ccc(C[Si](C)(C)C)cc1 195919220 JSOMWYBZKIAMHC-UHFFFAOYSA-N 206.361 3.309 0 30 BGAC CC(C)(C)c1cccc([C@@](C)(F)CN)c1 257827764 HXDNUZYOJNKQBZ-ZDUSSCGKSA-N 209.308 3.128 0 30 BGAC c1csc([C@@H]2Nc3ccccc3O2)c1 144678 KNNBQQQFNUWSAG-LLVKDONJSA-N 203.266 3.251 0 30 BGAC CCc1c2c(nc3ccccc13)O[C@H](C)C2 7991695 BDDSNGFMDCHWQQ-SECBINFHSA-N 213.280 3.121 0 30 BGAC C[C@@H](/C=C1/C[C@H]2CC[C@@]1(C)C2(C)C)CO 238790092 BPFCFJIEYYCEKW-CDTOFVCFSA-N 208.345 3.387 0 30 BGAC C=Cc1ccc(OC(C)(C)C(=O)OCC)cc1 5854727 BYZWKIOOOBNGRO-UHFFFAOYSA-N 234.295 3.050 0 30 BGAC Cc1cc(C(=O)O)cc(-c2ccccc2)c1 20397759 DRHBXDIFBLUNPI-UHFFFAOYSA-N 212.248 3.360 0 30 BGAC NCC(Cc1ccccc1)Cc1ccccc1 37245682 OUGPXHYMXCVURU-UHFFFAOYSA-N 225.335 3.047 0 30 BGAC CCC(=O)Cc1ccc(C(F)(F)F)cc1 50518432 CIHXVWXJECTSLZ-UHFFFAOYSA-N 216.202 3.227 0 30 BGAC in-vitro Clc1ccc(-c2ncc[nH]2)cc1Cl 39220238 KYJUUIWHGMPQDN-UHFFFAOYSA-N 213.067 3.384 0 30 BGAC CCCCCOC(=O)Oc1ccc(C=O)cc1 135864927 KOACVIOKTRPNAA-UHFFFAOYSA-N 236.267 3.205 0 30 BGAC FC(F)(F)c1ccc(C2=NCCC2)cc1 22002971 CQWLAMBVONGCJI-UHFFFAOYSA-N 213.202 3.288 0 30 BGAC CC[C@H]1OC(=O)c2cc(Br)ccc21 96988545 UGUYFSKFXCUNFI-SECBINFHSA-N 241.084 3.071 0 30 BGAC CCCCOC(=O)c1[nH]c2ccccc2c1S 1535645278 ULXOIFQMMUIZJT-UHFFFAOYSA-N 249.335 3.414 0 30 BGAC Cc1[nH]c2ccc(C(C)C)cc2c1CC(=O)O 84191 ALIINNFCFLDTPN-UHFFFAOYSA-N 231.295 3.227 0 30 BGAC COc1ccc(NC2=NC(C)(C)C[C@H](C)O2)cc1 33866763 VDHVRXDSZUMNAW-JTQLQIEISA-N 248.326 3.051 0 30 BGAC CC(=O)CCCN(Cc1ccccc1)C1CC1 307331543 PFBBWXMRJYKLFL-UHFFFAOYSA-N 231.339 3.020 0 30 BGAC CC(C)OC(Cc1ccccc1)OC(C)C 33610877 ITNRYYFLWPMNLN-UHFFFAOYSA-N 222.328 3.405 0 30 BGAC COc1cc2c(cc1Cl)C(=O)[C@H](CCF)C2 72233034 UNHXWOOCKNZRQJ-SSDOTTSWSA-N 242.677 3.063 0 30 BGAC C[C@@]1(Cc2ccccc2Cl)CCCN1 85698336 OYGVNYLYBTYCQK-LBPRGKRZSA-N 209.720 3.025 0 30 BGAC CCNC(=S)Nc1ccc(C(C)(C)C)cc1 117083 NNCXZQXVAPOZSF-UHFFFAOYSA-N 236.384 3.290 0 30 BGAC Cc1cc(O)c(Br)c(Cl)c1 148005924 DMEAHZRZTNPFBC-UHFFFAOYSA-N 221.481 3.117 0 30 BGAC CN[C@H](C)c1ccc(C(F)(F)F)cc1F 238333234 PDEMFFRGJUZSTP-ZCFIWIBFSA-N 221.197 3.125 0 30 BGAC c1ccc2c(c1)O[C@H]1c3ccccc3[C@@H]1O2 6117539 SSPWYTLOLFBHPK-KBPBESRZSA-N 210.232 3.254 0 30 BGAC CCC[C@@]1(c2cccc(O)c2)CCN(C)[C@H]1C 3640655 OBYDMLRGRMBDKW-SWLSCSKDSA-N 233.355 3.154 0 30 BGAC CC(=O)OC[C@H]1C[C@@H](C(C)C)CC=C1C 5767152 UJOATSGMIACOJR-QWHCGFSZSA-N 210.317 3.178 0 30 BGAC CC(C)(C)c1ccc2c(c1)[C@H](O)CCCO2 62610129 RNJGEBOJJBLVMS-GFCCVEGCSA-N 220.312 3.190 0 30 BGAC in-vitro C[C@@H](O)c1ccc(Br)c(Cl)c1 125766832 VEMGWGZRSYWIBT-RXMQYKEDSA-N 235.508 3.156 0 30 BGAC CC(C)CC(=O)O[C@@H]1CC[C@@H]2CCC[C@H]21 256081442 NRSRDHUBEUUTHZ-QJPTWQEYSA-N 210.317 3.154 0 30 BGAC CC(C)C(C)(C(=O)NC(C)(C)C)C(C)C 5359296 HLBUUBQQEJBMOQ-UHFFFAOYSA-N 213.365 3.219 0 30 BGAC CC(C)(C)OC(=O)Nc1ccc2c(c1)C(=O)CC2 150044354 SVWIEYYTVDIDOU-UHFFFAOYSA-N 247.294 3.163 0 30 BGAC CCOC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C 56514 QPTWKDNRYCGMJM-POYBYMJQSA-N 237.126 3.141 0 30 BGAC in-vitro Cc1cccc(-n2nc(O)c3ccccc32)c1C 3625772 QXMOQFIPCBKBDY-UHFFFAOYSA-N 238.290 3.348 0 30 BGAC CC[C@H](C)COC(=O)/C=C/c1ccccc1 5924768 SEGJDCGIQJESDC-VMPCVLLUSA-N 218.296 3.289 0 30 BGAC CC(C)CNCc1ccc(Cl)s1 20036909 XZBWKMGUJOVOMU-UHFFFAOYSA-N 203.738 3.147 0 30 BGAC CCCCCC[C@@H]1C[C@@](C)(Cl)C(=O)O1 33606651 DEEWWKCLWPGBBC-MWLCHTKSSA-N 218.724 3.270 0 30 BGAC CCOc1c(OC)ccc2ccccc12 39099107 NTMVPQFFANAWPR-UHFFFAOYSA-N 202.253 3.247 0 30 BGAC Cc1cccc2[nH]cc(Br)c12 36947670 LRPUTAYFKLABEX-UHFFFAOYSA-N 210.074 3.239 0 30 BGAC CCC[C@@H](NC(C)C)C(=O)c1ccc(C)cc1 2265384852 ORANKUVKNRXMTQ-CQSZACIVSA-N 233.355 3.344 0 30 BGAC NCc1c(Cl)cc(C(F)(F)F)cc1Cl 110953 JVCWQNOSSGHNTJ-UHFFFAOYSA-N 244.043 3.471 0 30 BGAC CCOC(=O)CC(=O)CC1CCC(C)(C)CC1 217615786 CRDUBMYNVZOHCC-UHFFFAOYSA-N 240.343 3.115 0 30 BGAC Cc1cccc(C(=O)O)c1Nc1ccccc1 21999429 VUDSJNWASUESGF-UHFFFAOYSA-N 227.263 3.437 0 30 BGAC CCCOc1cc2ccncc2cc1OC 39119753 OVUHZAWDUXSXGT-UHFFFAOYSA-N 217.268 3.032 0 30 BGAC N[C@H]1CCc2c(Cl)cc(Br)cc21 128802157 QNCZPAIGYTYUTD-VIFPVBQESA-N 246.535 3.049 0 30 BGAC C/C(=C\c1ccccc1)C(=O)N1CCCCC1 6301385 VHKRGAWQNPZMFO-OUKQBFOZSA-N 229.323 3.102 0 30 BGAC CCOC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C 56513 QPTWKDNRYCGMJM-SVRRBLITSA-N 237.126 3.141 0 30 BGAC Cc1c(C(C)(C)C)nn(C)c1C(C)(C)C 6069092 PNGZHMZNRTWVPT-UHFFFAOYSA-N 208.349 3.324 0 30 BGAC [O-][n+]1ccccc1-c1ccc(C(F)(F)F)cc1 35803817 PPOCUNBIQFKGRR-UHFFFAOYSA-N 239.196 3.006 0 30 BGAC CC(=S)N1c2ccccc2CC[C@H]1C 39124877 XVUPAUCDTQFRLB-SECBINFHSA-N 205.326 3.175 0 30 BGAC Cc1cc(Cl)ccc1N[C@H]1CCO[C@H]1C 96034027 GTYTVFWCYRIHFR-CABZTGNLSA-N 225.719 3.238 0 30 BGAC in-vitro CC1(C)CC(C)(C)c2cc(C=O)c(O)cc21 33610792 OUSUWJXYCHHCFC-UHFFFAOYSA-N 218.296 3.164 0 30 BGAC Clc1cn2cc(Cl)c(Cl)cc2n1 39169985 XBXKPYCRNDDSEE-UHFFFAOYSA-N 221.474 3.295 0 30 BGAC COC(=O)c1ccnc(-c2cccc(Cl)c2)c1 44857373 OAPKLGBPTCYVNO-UHFFFAOYSA-N 247.681 3.189 0 30 BGAC CC(C)[C@@H]1CCCN1c1ccc(N)cc1F 84125299 VLFPCUDGQAXHTO-LBPRGKRZSA-N 222.307 3.033 0 30 BGAC in-vitro CCCC[C@@]1(O)CCCc2ccccc21 33609225 DEPHQOGHQQLGNM-CQSZACIVSA-N 204.313 3.401 0 30 BGAC CN(C)[C@H]1[C@@H]2C=CC[C@@H]1c1ccc(Cl)cc1C2 136709281 YEONOFNETLNQQX-KMUNFCNLSA-N 247.769 3.486 0 30 BGAC CCN(C(=O)CF)c1cccc2ccccc12 2030954 CRIRLEILQZHEPZ-UHFFFAOYSA-N 231.270 3.162 0 30 BGAC CC(C)(C)[C@@H]1CC[C@@H]2OC(=O)CC[C@@H]2C1 5439708 IPKVISRDFCIXEA-MXWKQRLJSA-N 210.317 3.154 0 30 BGAC N[C@H]1CCCc2sc(-c3ccc(F)cc3)nc21 86438676 OKGUVMKYAWJIHF-JTQLQIEISA-N 248.326 3.285 0 30 BGAC in-vitro Cc1cccc2c(Br)cncc12 200210403 ORVGXQYZKFRLJA-UHFFFAOYSA-N 222.085 3.306 0 30 BGAC CC[C@H](C)OB(O[C@H](C)CC)O[C@H](C)CC 195752547 MOFPNEADTSBYFQ-UTUOFQBUSA-N 230.157 3.417 0 30 BGAC O=C1CCc2ccccc2N1Cc1ccccc1 79820 NSWBPHXMAGSXPV-UHFFFAOYSA-N 237.302 3.166 0 30 BGAC Cn1cc(-c2ccccc2)c(C(F)(F)F)n1 108717 BOFRKALUNVXCNK-UHFFFAOYSA-N 226.201 3.106 0 30 BGAC CC(=N)Nc1nc2c(C)cc(C)cc2s1 45236075 CSMPLHJIFDQNCL-UHFFFAOYSA-N 219.313 3.322 0 30 BGAC Cc1cc(O)c2[nH]c3ccccc3c2c1O 40976039 IOPJLRYTODPVSA-UHFFFAOYSA-N 213.236 3.041 0 30 BGAC CN[C@@H](C)c1ccc(C(F)(F)F)cc1F 238329165 PDEMFFRGJUZSTP-LURJTMIESA-N 221.197 3.125 0 30 BGAC c1ccc2c(c1)[nH]c1c(C3=NCCC3)nccc12 6117988 HWONJHNDNBCJGG-UHFFFAOYSA-N 235.290 3.299 0 30 BGAC biogenic C[C@H](N)C1(c2ccc(Cl)cc2)CCC1 39391059 BRJQECFROQSHGI-VIFPVBQESA-N 209.720 3.109 0 30 BGAC CC(C)(C)[C@@H]1CC[C@H]2OC(=O)CC[C@@H]2C1 5439705 IPKVISRDFCIXEA-GMTAPVOTSA-N 210.317 3.154 0 30 BGAC O=C1CCCc2c1cc(F)c(Cl)c2F 238539565 KUMGALNYUSFQDF-UHFFFAOYSA-N 216.614 3.137 0 30 BGAC Oc1ccccc1Sc1ccccc1O 496162 BLDLRWQLBOJPEB-UHFFFAOYSA-N 218.277 3.249 0 30 BGAC C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C 4098283 AYXPYQRXGNDJFU-AOWZIMASSA-N 222.372 3.466 0 30 BGAC in-vitro COc1ccc2cnc(Cl)cc2c1F 642885732 SXRDFMBNIWFAGN-UHFFFAOYSA-N 211.623 3.036 0 30 BGAC CCCC(=O)CCC(=O)c1ccccc1 21995437 AKIADVSHKRVDTG-UHFFFAOYSA-N 204.269 3.019 0 30 BGAC C[C@]1(O)c2ccccc2CC[C@H]1c1cccnc1 21994610 CKGNGPQHAZSLBX-HOTGVXAUSA-N 239.318 3.019 0 30 BGAC COc1ccccc1[C@@H](N)c1cccc(Cl)c1 37533764 AISPHBCJUHXMOQ-AWEZNQCLSA-N 247.725 3.397 0 30 BGAC Cc1ccc(C(=O)OC(C)(C)C)cc1F 68812895 OJDNXMUILZNVEA-UHFFFAOYSA-N 210.248 3.089 0 30 BGAC C[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1 83502323 JXKQKVZGBGJGNO-SNVBAGLBSA-N 227.348 3.480 0 30 BGAC COC(=O)c1ccc(-c2ccccc2)c(F)c1 199760030 MVVMRZRRVVVYKY-UHFFFAOYSA-N 230.238 3.279 0 30 BGAC O[C@H]1CCCCc2cc(Br)ccc21 238681607 OHLSXBSZCLTSGQ-NSHDSACASA-N 241.128 3.209 0 30 BGAC CC(=O)[C@@H]1C(C)=C(C)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12 256456205 RXOSUBQGTPGAAM-PEDHHIEDSA-N 204.313 3.204 0 30 BGAC Cc1cc(SC(F)(F)F)ccc1CN 2265362080 CYHDXNIVGGPIMY-UHFFFAOYSA-N 221.247 3.066 0 30 BGAC CCOc1cc2ccccc2cc1OC 39099106 BKSDMGMTRXGDIW-UHFFFAOYSA-N 202.253 3.247 0 30 BGAC COC(=O)[C@@H]1CCC[C@H]2C1=CCCC2(C)C 197720923 HRIQOBOIPVQKCV-NEPJUHHUSA-N 222.328 3.322 0 30 BGAC Cc1ccc2c(c1Br)CCC[C@H]2N 238506142 YSCDXGLYCTXWSP-SNVBAGLBSA-N 240.144 3.094 0 30 BGAC CCCCC[C@H](CO)Cc1ccccc1 2020274 CGMOOAUESLSUKM-AWEZNQCLSA-N 206.329 3.418 0 30 BGAC c1ccc(-c2cnn([C@H]3CCCCO3)c2)cc1 60289641 HROBQYIJFDPCMU-CQSZACIVSA-N 228.295 3.249 0 30 BGAC COC(=O)c1csc2cccc(Cl)c12 211947273 KEIDFCSCTYQKAA-UHFFFAOYSA-N 226.684 3.341 0 30 BGAC Cc1cc(Cl)nc(Cl)c1Br 230556056 GWIKWGBKSWHTOX-UHFFFAOYSA-N 240.915 3.459 0 30 BGAC Fc1cc(Cl)cc2nc(Cl)oc12 2265385426 WZCCHXOXUVSSGF-UHFFFAOYSA-N 206.003 3.274 0 30 BGAC CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)c1ccco1)C2 100231548 UGDSANXTSCLZRG-NVBFEUDRSA-N 247.338 3.224 0 30 BGAC Clc1ccc2nccc(Br)c2n1 238538586 NLWWGPNOSBDHLO-UHFFFAOYSA-N 243.491 3.046 0 30 BGAC CC(C)c1cccc2c1O[C@H](C(C)C)C(=O)N2 4361983 SXLOLHQJLWCUDR-GFCCVEGCSA-N 233.311 3.166 0 30 BGAC CC(C)CC(=O)O[C@@H]1CC[C@H]2CCC[C@@H]21 38646171 NRSRDHUBEUUTHZ-GRYCIOLGSA-N 210.317 3.154 0 30 BGAC O=C1[C@@H](C(F)(F)F)CCC[C@H]1C(F)(F)F 197183256 KUASYXJTQXDQFR-SYDPRGILSA-N 234.139 3.096 0 30 BGAC Cc1cc(/C=C/C(=O)O)ccc1C(F)(F)F 299805159 AHEGNYNFWURVAR-HWKANZROSA-N 230.185 3.112 0 30 BGAC in-vitro C/C=C/C(=O)O[C@@H]1CCC[C@@H]1C1CCCC1 5132758 IBCFURUUOKXNFW-CIWFBCQASA-N 222.328 3.465 0 30 BGAC CCOc1ccc(NCC2CCC2)cc1 39099338 ZPVCAEADBLYXJO-UHFFFAOYSA-N 205.301 3.297 0 30 BGAC CCOC(=O)[C@H](C)Cc1c[nH]c2ccc(F)cc12 261253107 FMDBQBRFCPPAOI-SECBINFHSA-N 249.285 3.049 0 30 BGAC