smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1nc2cc(C3CCCCC3)ccc2o1 394256 DGWODGVHOPMWNV-UHFFFAOYSA-N 215.296 4.184 0 50 BIAA Cc1ccc(C(C)(C)C[C@@H](C)NC2CCCC2)o1 5031809 XKEBGLJOUXTVGB-GFCCVEGCSA-N 249.398 4.176 0 50 BIAA CC(C)(C)c1ccc2nc(Cl)sc2c1 14985084 YGEKCUAQGKBCAJ-UHFFFAOYSA-N 225.744 4.247 0 50 BIAA in-vitro c1ccc(CSCc2cccs2)cc1 33719676 CNNBEAKUPJQLHS-UHFFFAOYSA-N 220.362 4.182 0 50 BIAA CCN1CCC[C@@H]2CCCC[C@@]21c1ccccc1 96026717 CMELFRMCKOTEJM-DLBZAZTESA-N 243.394 4.188 0 50 BIAA CCCCCCOc1cc(C)c(O)c(C)c1C 1538784 ATMNQRRJNBCQJO-UHFFFAOYSA-N 236.355 4.277 0 50 BIAA investigational C/C(=C/CCCCCCCC(C)C)C(=O)O 64858942 KIEFYHPOELIESE-QBFSEMIESA-N 226.360 4.404 0 50 BIAA in-vitro Clc1c2c(nc3ccccc13)CCCCC2 71002825 ZTPFUVLIFRJJTI-UHFFFAOYSA-N 231.726 4.157 0 50 BIAA in-vitro c1cc(-c2ccc(CC3CC3)cc2)c2cn[nH]c2c1 2325861374 OFSWJHMIRNMVQM-UHFFFAOYSA-N 248.329 4.182 0 50 BIAA CCC[C@H](C)C(=O)Nc1cccc(Cl)c1C 30880 BIQFQMXWTRNYFM-VIFPVBQESA-N 239.746 4.023 0 50 BIAA CCCC(c1ccc(O)cc1)c1ccc(O)cc1 1768579 GXDIDDARPBFKNG-UHFFFAOYSA-N 242.318 4.030 0 50 BIAA biogenic,in-vitro CC(C)(C)[C@@]1(CCc2ccc(Cl)cc2)CO1 5354895 QLCGXXYDHCTVKP-CQSZACIVSA-N 238.758 4.088 0 50 BIAA in-vitro CC(C)(C)Sc1ccc(Cl)cc1 6824443 WZFDKCVJTIMNTO-UHFFFAOYSA-N 200.734 4.231 0 50 BIAA C[Si](C)(C)C1(Sc2ccccc2)CC1 169837922 DEIZBLNWJYTTLE-UHFFFAOYSA-N 222.429 4.189 0 50 BIAA CCc1ccc2c(Cl)nc(Cl)cc2c1 38537515 ULIDIEBBNZJOLG-UHFFFAOYSA-N 226.106 4.104 0 50 BIAA in-vitro C[C@@H](CNC1CCCCCC1)c1ccccc1 10475313 ZLWZYRJRVODGJD-AWEZNQCLSA-N 231.383 4.103 0 50 BIAA c1ccc([C@H]2CCCC[C@H]2N2CCCCC2)cc1 33646824 YURAYUDSMXHYMT-IAGOWNOFSA-N 243.394 4.199 0 50 BIAA Fc1ccc(Cl)c(OCc2ccccc2)c1 230452291 FXJYOZUORYVTSV-UHFFFAOYSA-N 236.673 4.058 0 50 BIAA c1csc(-c2nc3ccccc3s2)c1 133512 CNDVGJHQJAJTJK-UHFFFAOYSA-N 217.318 4.025 0 50 BIAA in-vitro C=C1N(C)c2ccc3ccccc3c2C1(C)C 140632141 XQWHKLIJFAHNNR-UHFFFAOYSA-N 223.319 4.081 0 50 BIAA CCCCc1nc2ccccc2n1[C@H](C)CC 2689268 MKOQWOPAQAYFSF-GFCCVEGCSA-N 230.355 4.350 0 50 BIAA c1ccc2cc([C@@H]3CCCCCN3)ccc2c1 3735035 LPKABEPCBJDWOR-INIZCTEOSA-N 225.335 4.045 0 50 BIAA in-vitro S=c1ssc(S)c1-c1ccccc1 4284694 AQMVADRHHHVXAA-UHFFFAOYSA-N 242.415 4.495 0 50 BIAA in-vitro C[C@@H](NCc1ccccc1)[C@H](C)C1CCCCC1 408525884 DDFBSQMHZTVERY-LSDHHAIUSA-N 245.410 4.381 0 50 BIAA CSCc1ccc(-c2cc(C)ccc2C)nc1 426545138 QRHXVPXPVPDKQQ-UHFFFAOYSA-N 243.375 4.228 0 50 BIAA Cc1cccc(Cl)c1-c1cccc(C(=O)O)c1 65336936 KHYVLGDWTGENRF-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro Fc1cc(C(F)F)cc(Cl)c1Cl 263624296 PBLLFJWAKKLLNH-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA FC(F)(Cl)[C@@](F)(Cl)C1CCCCC1 64220316 NTMQOCVGFBDYTB-SSDOTTSWSA-N 235.076 4.303 0 50 BIAA C(=C\c1ccnc2ccccc12)\c1ccccc1 4533377 LAAWYSBJZGYHRT-KHPPLWFESA-N 231.298 4.405 0 50 BIAA Oc1ccccc1-c1ccc2ccccc2c1 33606770 DYXBPOGHFMDEDL-UHFFFAOYSA-N 220.271 4.212 0 50 BIAA C[C@H](N=O)C(C)(c1ccccc1)c1ccccc1 71779228 GVFBXGLUVMOQCS-ZDUSSCGKSA-N 239.318 4.148 0 50 BIAA Cc1cc(O)c(C(C)(C)C)cc1C(=O)CC(C)C 129731547 JLXQIEOPTLZELT-UHFFFAOYSA-N 248.366 4.227 0 50 BIAA CC(C)C1([Si](C)(C)C)SCCCS1 169819623 FHOQYLMNFBZPPA-UHFFFAOYSA-N 234.506 4.086 0 50 BIAA CCn1c(-c2ccccc2C)nc2ccccc21 40239441 RECVNKSEWVMGGI-UHFFFAOYSA-N 236.318 4.032 0 50 BIAA CC(C)(C)c1ccccc1C(=O)c1ccccc1 44559827 NBBLWZCKRCFVRM-UHFFFAOYSA-N 238.330 4.215 0 50 BIAA CC(C)c1cccc(NC(=O)OC(C)(C)C)c1 83502186 GGUAOCGNCXVUKA-UHFFFAOYSA-N 235.327 4.157 0 50 BIAA CC(C)Sc1c(Cl)cccc1Cl 98214286 PVXUJWNUIZSMBG-UHFFFAOYSA-N 221.152 4.494 0 50 BIAA in-vitro Cc1c(-c2ccccc2)oc(C(C)C)c1C(=O)O 958528644 REEDVOGQZBTTHC-UHFFFAOYSA-N 244.290 4.077 0 50 BIAA Brc1ccc2c(c1)Cc1ccccc1-2 1038911 FXSCJZNMWILAJO-UHFFFAOYSA-N 245.119 4.020 0 50 BIAA biogenic Nc1ccc2c3c(cccc13)-c1ccccc1-2 1841840 VHGJAFIHUSTRGB-UHFFFAOYSA-N 217.271 4.069 0 50 BIAA in-vitro CCCSCCCCSCCC 1635582 NKVHHVXGFXBRPN-UHFFFAOYSA-N 206.420 4.053 0 50 BIAA in-vitro Cc1ccc(Br)c(Cl)c1Cl 169195635 PSBWYSLQUVPSJI-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA CC1=CC(C)(C)Nc2cc(C(C)(C)C)c(O)cc21 5090779 RSBMWWDVXPFXJZ-UHFFFAOYSA-N 245.366 4.297 0 50 BIAA Cc1cc(Cl)c2cc(C(F)(F)F)ccc2n1 19721583 RPZVTQFAPZXWFN-UHFFFAOYSA-N 245.631 4.215 0 50 BIAA Nc1ccccc1-c1cc(Cl)cc(Cl)c1 95495637 OYTLRQNDXDWCCY-UHFFFAOYSA-N 238.117 4.243 0 50 BIAA CC(C)Oc1cc(C(F)(F)F)ccc1Cl 238207827 MJLPKVOCCYSALF-UHFFFAOYSA-N 238.636 4.146 0 50 BIAA CCCCCCSc1ccccc1C(=O)O 20519697 WWGRREFETLEGBL-UHFFFAOYSA-N 238.352 4.057 0 50 BIAA FCCSc1nc2cc(Cl)ccc2s1 148891840 MEKSQTYJMUUSCK-UHFFFAOYSA-N 247.747 4.011 0 50 BIAA CC[C@@H](C)Oc1cccc2ccccc12 2172052 FWSOIRMFVYTSIY-LLVKDONJSA-N 200.281 4.017 0 50 BIAA Cc1c(Cl)ccc(Cl)c1Br 221420343 XEBUYSOYJSYQNC-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA FC(F)(F)c1cccc(Cl)c1Cl 2539796 BJYHBJUWZMHGGQ-UHFFFAOYSA-N 215.001 4.012 0 50 BIAA in-vitro CC1=C(C)[C@@]2(c3ccccc3)CC=CC[C@@H]12 71786847 UFFUMVPZGAYMOF-JKSUJKDBSA-N 210.320 4.241 0 50 BIAA O=C(Oc1ccccc1)c1cccc2ccccc12 392723 IGJYWORNVRWOKZ-UHFFFAOYSA-N 248.281 4.059 0 50 BIAA COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 3900082 JVLXCCLBXVMRDG-UHFFFAOYSA-N 242.362 4.163 0 50 BIAA CC(C)COc1cc(Cl)cc(Cl)c1 201091818 TWHKOXLSXMUVFP-UHFFFAOYSA-N 219.111 4.028 0 50 BIAA Nc1ccc(Sc2ccccc2Cl)cc1 2173463 KAYQOCCQCIIXSP-UHFFFAOYSA-N 235.739 4.073 0 50 BIAA CC1=C(C2=C(C)C=CCS2)SCC=C1 514251840 MXEKLGADRSATMD-UHFFFAOYSA-N 222.378 4.140 0 50 BIAA CC[C@H](C)c1cc([C@H](C)CC)ccc1O 1640029 JERZAOOJWPHIDG-MNOVXSKESA-N 206.329 4.419 0 50 BIAA c1ccc(-c2ccc(-c3ccccc3)nc2)cc1 14982772 MOSQXYPUMBJMRR-UHFFFAOYSA-N 231.298 4.416 0 50 BIAA biogenic,in-vitro Fc1ccc(-c2cc3ccccc3[nH]2)cc1F 108664 KCJSNAZSJSHQCC-UHFFFAOYSA-N 229.229 4.113 0 50 BIAA in-vitro C[C@H](O)[C@]1(C)C[C@@H]2[C@@H](CCCC2(C)C)C[C@H]1C 248046803 XDFUNZJKZIEFPV-WZYWGQKZSA-N 238.415 4.246 0 50 BIAA biogenic O=CN(c1ccccc1)c1ccc2ccccc2c1 313720 PVSDKMXJGMUWFA-UHFFFAOYSA-N 247.297 4.134 0 50 BIAA CC1(C)c2ccccc2Oc2ccccc21 1081165 MTVNAPYHLASOSX-UHFFFAOYSA-N 210.276 4.118 0 50 BIAA in-vitro Fc1ccccc1Oc1ccc(Cl)cc1 142401327 NHEQLXXNBPYXPX-UHFFFAOYSA-N 222.646 4.271 0 50 BIAA COc1cccc(C2=CCCC(C)(C)C2)c1 725246017 OZKHLSZKQRZKHU-UHFFFAOYSA-N 216.324 4.289 0 50 BIAA CC(C)C1=C[C@@](C)(C[C@@H](O)c2ccccc2)CC1 43762256 JOWFAHVKZHOUNK-SJORKVTESA-N 244.378 4.493 0 50 BIAA CC1(C)CCCc2c1[nH]c1ccc(Cl)cc21 86851142 AFRFNINDPRGRIO-UHFFFAOYSA-N 233.742 4.435 0 50 BIAA COc1ccc(NC(C)(C)CC(C)(C)C)cc1 257355027 JOFXLHOWPPAMKB-UHFFFAOYSA-N 235.371 4.322 0 50 BIAA CCCOC(=O)Nc1c(C)cccc1C(C)C 1766752 QYYKNHJAZWYDGS-UHFFFAOYSA-N 235.327 4.077 0 50 BIAA FC(F)c1c(Cl)cccc1Br 112731919 MSQMEPQYYGNQPZ-UHFFFAOYSA-N 241.462 4.040 0 50 BIAA Sc1ccc(/C=C/c2ccc(S)cc2)cc1 43763989 FOYJDMJLWTYTCC-OWOJBTEDSA-N 244.384 4.434 0 50 BIAA Cc1nc(C)c(-c2c[nH]c3c(C)cccc23)s1 96149434 WXHIYWSJUBDJGG-UHFFFAOYSA-N 242.347 4.217 0 50 BIAA CC(C)(CC(=O)c1ccccc1)c1ccccc1 3136912 VMIPUMLMLXQEIV-UHFFFAOYSA-N 238.330 4.237 0 50 BIAA Fc1ccc(Nc2nc3ccccc3s2)cc1 3243455 KQKQLYWDIYNFJP-UHFFFAOYSA-N 244.294 4.179 0 50 BIAA Cc1cc(C)cc([C@H](O)c2cccc(Cl)c2)c1 4242425 MAXIRQJQZNTOSP-OAHLLOKOSA-N 246.737 4.039 0 50 BIAA CCCCCc1ccc(Br)s1 137088309 SOZIBLSTUIVYKC-UHFFFAOYSA-N 233.174 4.243 0 50 BIAA CC[C@]1(C)[C@]2(C)[C@@H]3CC[C@H]3[C@@]21c1ccccc1 252007489 PTZXKJVXMGQINX-OVYGPGRDSA-N 226.363 4.400 0 50 BIAA O=C(CCC1CCCCC1)Nc1cccc(F)c1 311741 NHOXSKOBVWBCJU-UHFFFAOYSA-N 249.329 4.125 0 50 BIAA c1ccc2c(c1)Sc1ccccc1S2 388139 GVIJJXMXTUZIOD-UHFFFAOYSA-N 216.330 4.302 0 50 BIAA in-vitro CC(C)CCCCCCCCCC(=O)O 2013445 SIOLDWZBFABPJU-UHFFFAOYSA-N 214.349 4.238 0 50 BIAA biogenic,in-vitro O=[N+]([O-])c1ccccc1Oc1cccc(Cl)c1 57366691 YOUXCORJALFMHP-UHFFFAOYSA-N 249.653 4.041 0 50 BIAA Cc1cc(C=O)ccc1-c1c(F)cccc1Cl 304352414 QQMSYBIUKIGLKA-UHFFFAOYSA-N 248.684 4.267 0 50 BIAA CC[C@@H]1CCCc2c1[nH]c1c(F)cccc21 675077110 XVOMWLHSQDQSTE-SECBINFHSA-N 217.287 4.137 0 50 BIAA Oc1cc(Cl)c(Cl)c(Cl)c1Cl 158340 RULKYXXCCZZKDZ-UHFFFAOYSA-N 231.893 4.006 0 50 BIAA in-vitro CCP(CC)CCP(CC)CC 2560584 MIOCUERTSIJEDP-UHFFFAOYSA-N 206.250 4.030 0 50 BIAA CC(C)=CCC/C(C)=C\CC/C(C)=C/CO 5225107 CRDAMVZIKSXKFV-GNESMGCMSA-N 222.372 4.398 0 50 BIAA biogenic,in-vitro c1ccc(C2(N3CCCCC3)CCCCC2)cc1 968311 JTJMJGYZQZDUJJ-UHFFFAOYSA-N 243.394 4.332 0 50 BIAA biogenic,in-man COc1ccc(-c2ccc(Cl)cc2)cc1 32252721 PUVSUQVVUYQOBK-UHFFFAOYSA-N 218.683 4.016 0 50 BIAA in-vitro FC(F)(F)c1c(Cl)ccc(S)c1Cl 71792192 DPIYZYYIOAEOOJ-UHFFFAOYSA-N 247.068 4.301 0 50 BIAA Cc1ccc(C)c2c1CC[C@]13C=C[C@@]21CC=CC3 101037663 DHXSFJCDEYWUKA-MSOLQXFVSA-N 236.358 4.394 0 50 BIAA Cc1ccc(-c2ccc(Br)cc2)cc1 1044389 MYWLXURJCXISCT-UHFFFAOYSA-N 247.135 4.425 0 50 BIAA in-vitro CCOP(=O)(OCC)[C@@H](C)c1ccccc1 2033753 FODNNPZZKXOLLX-NSHDSACASA-N 242.255 4.014 0 50 BIAA CC1=C2C[C@]3(C)CC[C@@H](O)C=C3C[C@]2(C)CCC1 71786178 OXGPWJQZDDLBAR-PVAVHDDUSA-N 246.394 4.374 0 50 BIAA C[Si](C)(C)[C@@H]1CCC[C@@]2(c3ccccc3)O[C@@H]12 216430569 UMEBJFXJJQDSSM-ILXRZTDVSA-N 246.426 4.173 0 50 BIAA C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](Br)(C3)C2 100044179 QUCXLVDIVQWYJR-CDECOKDKSA-N 243.188 4.130 0 50 BIAA in-vitro Cc1cc2c(cc1C)[C@H]1c3ccccc3[C@H]3[C@@H]2[C@@H]13 2173780 YTEILTGOYVJAMB-XDNAFOTISA-N 232.326 4.260 0 50 BIAA CCCNCc1ccc(-c2cccc(Cl)c2)o1 4868668 JJWHUJJUYSSAIQ-UHFFFAOYSA-N 249.741 4.100 0 50 BIAA C=C(c1ccccc1)c1ccccc1Cl 71611129 QUAWDTPUQBNQER-UHFFFAOYSA-N 214.695 4.402 0 50 BIAA Cc1ccc(-c2ccc(C3CCCC3)cc2)nn1 97323860 SCNRIHGYDYWEHC-UHFFFAOYSA-N 238.334 4.110 0 50 BIAA Cc1ccc(C(F)(F)F)cc1C(F)(F)F 2569251 ZBIUGZLUAUOIRQ-UHFFFAOYSA-N 228.135 4.033 0 50 BIAA biogenic,in-vitro Cc1cccc(-c2ccc(Cl)cc2)c1C(=O)O 65350335 KQKGRVRUDSVUEQ-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro CCn1c(/C=C/c2ccccc2)nc2ccccc21 4812758 MEAHBJZHTOKGMH-OUKQBFOZSA-N 248.329 4.227 0 50 BIAA CCCCCCC(C)(C)c1cc(O)cc(O)c1 2585696 GWBGUJWRDDDVBI-UHFFFAOYSA-N 236.355 4.346 0 50 BIAA in-vitro Clc1cc2nccc(Cl)c2cc1Cl 32099382 KGNQNRPJCCCDPE-UHFFFAOYSA-N 232.497 4.195 0 50 BIAA CC(C)c1cccc(C(C)C)c1NC(=O)N(C)C 397957 BLXRNQQCVFDWIE-UHFFFAOYSA-N 248.370 4.027 0 50 BIAA Cc1cc(C)cc(Oc2ccccc2C)c1 34530089 YCAZRHVXMXMPEY-UHFFFAOYSA-N 212.292 4.404 0 50 BIAA CCCCCc1ccc(Br)cc1 2169751 SGCJPYYTVBHQGE-UHFFFAOYSA-N 227.145 4.182 0 50 BIAA in-vitro CCC1=NCCC1(c1ccccc1)c1ccccc1 19877590 ZSZDLICNXAEVQW-UHFFFAOYSA-N 249.357 4.227 0 50 BIAA Fc1cc(Cl)c(OC(F)(F)F)cc1Cl 139971216 YSPDCZXZKZISSB-UHFFFAOYSA-N 248.990 4.031 0 50 BIAA Fc1ccc(-c2ccsc2)cc1Cl 669380510 MPCAOSOYNOLANN-UHFFFAOYSA-N 212.676 4.208 0 50 BIAA Brc1ccc(-c2ccccc2)cc1 967435 PKJBWOWQJHHAHG-UHFFFAOYSA-N 233.108 4.116 0 50 BIAA in-vitro CO/C=C1\CCCC2=CCC[C@@]3(C)[C@@H](C2)[C@@H]13 71786645 FVRVMRIGSVGIBX-RSWYFJNCSA-N 218.340 4.063 0 50 BIAA Brc1ccc(C2CCCC2)cc1 72193144 NVJMEQDYMUAAKL-UHFFFAOYSA-N 225.129 4.107 0 50 BIAA CCSc1nc2cc(Cl)ccc2s1 281240 XXHCIKXHYHDYKG-UHFFFAOYSA-N 229.757 4.062 0 50 BIAA Brc1cccc2oc3ccccc3c12 4798839 WUYYVOWEBMOELQ-UHFFFAOYSA-N 247.091 4.349 0 50 BIAA Cc1sc(-c2ccco2)nc1-c1ccccc1 25204776 ZIVWKOJLVGYDTC-UHFFFAOYSA-N 241.315 4.379 0 50 BIAA CC[C@H](C)c1ccc(NC(=O)C(C)(C)C)cc1 406718 SKBGKFDVAHUKML-NSHDSACASA-N 233.355 4.185 0 50 BIAA CCCCCC[C@]1(C)OC[C@H](c2ccccc2)O1 1682274 ZYMAQLGBEVTHJC-HZPDHXFCSA-N 248.366 4.461 0 50 BIAA CCCCSc1nc2ccccc2s1 2038700 PXSCUDKGNNWGBZ-UHFFFAOYSA-N 223.366 4.189 0 50 BIAA biogenic Clc1ncnc2cc(-c3ccccc3)sc12 2513576 TXCQNLBFPQAYGH-UHFFFAOYSA-N 246.722 4.012 0 50 BIAA Clc1cccc(CN2CCCCCCC2)c1 2811256 QYJLIEHXCDROAJ-UHFFFAOYSA-N 237.774 4.106 0 50 BIAA CCCCc1nc2ccccc2n1CCC(C)C 13809732 WDTICWRPKCPPFU-UHFFFAOYSA-N 244.382 4.425 0 50 BIAA CC(C)CCOc1cc(Cl)c(F)cc1F 261494125 QLTOFTQSILPNJL-UHFFFAOYSA-N 234.673 4.043 0 50 BIAA CCC[C@@H](C)C(=O)Nc1cc(Cl)ccc1C 30899 ZLUIYTMVNWUWMF-SNVBAGLBSA-N 239.746 4.023 0 50 BIAA Oc1ccc([C@@H]2C=CCC2)cc1[C@H]1C=CCC1 1699280 YXDQGDRZWGIFLJ-OLZOCXBDSA-N 226.319 4.259 0 50 BIAA CC[C@@](C)(c1ccccc1)[C@H](O)c1ccccc1 3132892 YJZHUAAIWMOILI-SJORKVTESA-N 240.346 4.088 0 50 BIAA C[C@@H](CC(=O)O)c1ccc(C2CCCCC2)cc1 5676631 LDAPXMKONPSPFA-LBPRGKRZSA-N 246.350 4.313 0 50 BIAA Cc1cccc2c(Cl)cc(C(F)(F)F)nc12 34612978 UTYTYFOXVYEJRI-UHFFFAOYSA-N 245.631 4.215 0 50 BIAA in-vitro CC1=CC[C@@]23CCCCC[C@@]2(CSC3)C1 44143740 GRVZLIXFVDBWAU-KGLIPLIRSA-N 222.397 4.410 0 50 BIAA CCCN1[C@@H](c2ccccc2)[C@H]1c1ccccc1 2564796 BLOUNKOJLURQAH-JWTNVVGKSA-N 237.346 4.195 0 50 BIAA CC(C)(C)[C@H]1CC[C@@](O)(c2ccccc2)CC1 100676158 ZNRSAQUSEPSLQP-SAZUREKKSA-N 232.367 4.111 0 50 BIAA Cc1ccc(NC(=O)O[C@@H]2CCCC[C@@H]2C)cc1 397356 IBSKPMFVVUOPBA-GXTWGEPZSA-N 247.338 4.122 0 50 BIAA Brc1ccc2c(c1)[nH]c1ccccc12 35323422 PJRGCJBBXGNEGD-UHFFFAOYSA-N 246.107 4.084 0 50 BIAA CCc1ccc(-c2ccc(CC)cc2)cc1 66351938 UMSGIWAAMHRVQI-UHFFFAOYSA-N 210.320 4.478 0 50 BIAA in-vitro Cc1c[nH]c2nccc(C3=CCC(F)(F)CC3)c12 2325802241 SVPXUOUFXWNNCU-UHFFFAOYSA-N 248.276 4.074 0 50 BIAA CC(C)(C)Cc1cccc(CC(C)(C)C)c1N 44784105 MVMYJQKKCVQHEN-UHFFFAOYSA-N 233.399 4.446 0 50 BIAA Cc1c(C(C)C)cc(C(C)C)c(C)c1C(=O)O 2017337 CKZVJRAHZOBJTJ-UHFFFAOYSA-N 234.339 4.248 0 50 BIAA C/C=C(\C)C(=O)OC/C=C(\C)CCC=C(C)C 2036789 OGHBUHJLMHQMHS-KRDNBFTESA-N 236.355 4.189 0 50 BIAA endogenous,in-man Fc1cccc(Cl)c1C(Cl)(Cl)Cl 2140826 PNAGDDZKFJHOOK-UHFFFAOYSA-N 247.911 4.306 0 50 BIAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1Cl 57352419 ZZWIQBKNQYALBP-UHFFFAOYSA-N 242.709 4.192 0 50 BIAA C1=C[C@@]23CCCC[C@]12CCc1ccccc13 101037081 HGCRANFVUNZHFU-JKSUJKDBSA-N 210.320 4.001 0 50 BIAA CCN(CC)c1ccc2c(c1)Cc1ccccc1-2 1724414 MOWSEYAQZPEENW-UHFFFAOYSA-N 237.346 4.104 0 50 BIAA Oc1cc(-c2ccccc2)c(-c2ccccc2)cn1 165251451 FUVPZUMEUQIXDY-UHFFFAOYSA-N 247.297 4.121 0 50 BIAA CO[C@@H](C)c1cccc(-c2sc(C)nc2C)c1 426444576 MCWAJSYSYNDQLN-JTQLQIEISA-N 247.363 4.134 0 50 BIAA CC(C)c1cccc(/C=C/Br)c1 685964832 VOFTVLFYOZWUBS-VOTSOKGWSA-N 225.129 4.176 0 50 BIAA CCCCCC[C@]1(C)OC[C@@H](c2ccccc2)O1 1682272 ZYMAQLGBEVTHJC-JKSUJKDBSA-N 248.366 4.461 0 50 BIAA Cc1c(C)c(C)c2c(c1C)CC2(Cl)Cl 3122087 ZEQOPJDFEDAUJR-UHFFFAOYSA-N 229.150 4.107 0 50 BIAA O=Cc1ccc(-c2cccc3ccccc23)cc1 2529010 ZXOOFVPFCOBAMN-UHFFFAOYSA-N 232.282 4.319 0 50 BIAA C=Cc1cc2ccc1CCc1ccc(cc1)CC2 3136801 ITQUKLNMBHVYJB-UHFFFAOYSA-N 234.342 4.213 0 50 BIAA C[C@@H]1SC[C@@]23CC=CC[C@]12CCCC3 104285109 SRWYIEUTFKSUCL-AVGNSLFASA-N 208.370 4.019 0 50 BIAA Cc1cc2c(C)nc3c(Cl)cccc3c2o1 229298 ZBROQHNMWCJCRR-UHFFFAOYSA-N 231.682 4.251 0 50 BIAA biogenic Fc1cc(Cl)cc(OC(F)(F)F)c1Cl 263622811 BCOHGKZFCVUHDB-UHFFFAOYSA-N 248.990 4.031 0 50 BIAA CC1(CNCc2ccccc2)CCCCCC1 306987652 ZHDBQLAVTVHRGN-UHFFFAOYSA-N 231.383 4.137 0 50 BIAA C[C@H](N)c1ccc(Oc2ccc(Cl)cc2)cc1 19873600 BEYJCEZXGJJEJE-JTQLQIEISA-N 247.725 4.152 0 50 BIAA CC1=C[C@H](C)[C@@H](CNc2ccccc2)[C@@H](C)C1 226152617 SMWWVQKQXJKMRK-OFQRWUPVSA-N 229.367 4.337 0 50 BIAA c1cc2c3c4c(ccc3c1)CCC[C@@H]4CC2 1674633 AEFBNJXWRHSZGO-CQSZACIVSA-N 208.304 4.206 0 50 BIAA CCCC(=O)OCC[C@@H](C)CCC=C(C)C 1677815 XQPZQXTWYZAXAK-ZDUSSCGKSA-N 226.360 4.102 0 50 BIAA endogenous,in-man Cc1cc(O)c(C(C)C)cc1C(=O)CC(C)C 129733589 KLCBQANLEZXIHI-UHFFFAOYSA-N 234.339 4.053 0 50 BIAA CC(C)NCc1ccc(-c2ccc(Cl)cc2)o1 10436248 MTMIWYSKWZFYMU-UHFFFAOYSA-N 249.741 4.098 0 50 BIAA CC(C)SC(=O)Nc1ccc(Cl)cc1 396646 IPJBGKYUIVPJQJ-UHFFFAOYSA-N 229.732 4.014 0 50 BIAA COc1cc(OC)c2c(c1)C(C)(C)CCC2(C)C 402291 MTKRQRCERDXZQL-UHFFFAOYSA-N 248.366 4.053 0 50 BIAA c1ccc2c(c1)ncn2CCC1CCCCC1 462495 BVDLXHAVILXVAF-UHFFFAOYSA-N 228.339 4.007 0 50 BIAA CCCCC[C@H](C)[C@@H](C)c1cc(O)cc(O)c1 1556587 LFAMTYOOZUPASP-NWDGAFQWSA-N 236.355 4.418 0 50 BIAA Fc1c(Cl)cc(Cl)c(Cl)c1Cl 138982713 NXNFFHOPOGLYKR-UHFFFAOYSA-N 233.884 4.439 0 50 BIAA CC(C)c1ccc(C(=O)Nc2ccccc2)cc1 475465 RQOGGEIIARVSOU-UHFFFAOYSA-N 239.318 4.062 0 50 BIAA O=C1CCCC[C@H]1c1ccc2ccccc2c1 3137230 QREZMNNBJZCNSK-HNNXBMFYSA-N 224.303 4.067 0 50 BIAA Cc1ccc([C@@H]2Cc3ccccc3N2)c(C)c1 3715044 QMGGBXQURHPIJP-INIZCTEOSA-N 223.319 4.013 0 50 BIAA in-vitro CC[C@@H](C)N(C(=O)Nc1ccccc1)[C@H](C)CC 6741353 NBEPXXNATRUTSU-CHWSQXEVSA-N 248.370 4.118 0 50 BIAA Cc1cc(C(F)F)cc(Cl)c1Cl 263623874 LMJWRODJGKHMQT-UHFFFAOYSA-N 211.038 4.239 0 50 BIAA CC1=CC(C)(C)C=C(S)N1c1ccccc1 409840 HJOANUKYWAKEPG-UHFFFAOYSA-N 231.364 4.208 0 50 BIAA c1ccc(Cc2c[nH]cc2Cc2ccccc2)cc1 2519490 ZGWMEKQEWCBLQH-UHFFFAOYSA-N 247.341 4.196 0 50 BIAA O=Cc1ccc2c3c(cccc13)-c1ccccc1-2 3132365 PVZBGCMQMBTMSR-UHFFFAOYSA-N 230.266 4.300 0 50 BIAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](Nc1ccccc1)C2 100733706 GQQDHADMSIWBFT-NOLJZWGESA-N 229.367 4.313 0 50 BIAA C[C@H](O)[C@]1(C)C[C@@H]2[C@H](CCCC2(C)C)C[C@H]1C 248046799 XDFUNZJKZIEFPV-JTTNIQEDSA-N 238.415 4.246 0 50 BIAA biogenic CCn1c(-c2ccc(C)cc2)nc2ccccc21 615631 BUCLJMQIZFOJKB-UHFFFAOYSA-N 236.318 4.032 0 50 BIAA CC[C@H](C)c1ccc(O)c([C@H](C)CC)c1 1640032 JERZAOOJWPHIDG-WDEREUQCSA-N 206.329 4.419 0 50 BIAA CC1C[C@H](C(C)(C)C)C(=O)[C@@H](C(C)(C)C)C1 1589902 LDPDMUPXRDWOPE-RYUDHWBXSA-N 224.388 4.310 0 50 BIAA CC(=O)Nc1c(C(C)(C)C)cccc1C(C)(C)C 5283550 BRAZYTXLNXLVMN-UHFFFAOYSA-N 247.382 4.240 0 50 BIAA Nc1ccccc1SCc1ccc(Cl)cc1 5740956 ICMGQEPYBCOVEA-UHFFFAOYSA-N 249.766 4.215 0 50 BIAA in-vitro C[C@H](Nc1ccnc2ccsc12)c1ccco1 301358887 NDEWNKCVUZFRGM-VIFPVBQESA-N 244.319 4.062 0 50 BIAA COc1cccc(Cl)c1-c1ccc(F)cc1 725375022 BUUFMXFMCUKYGM-UHFFFAOYSA-N 236.673 4.155 0 50 BIAA Cc1cc(C(=O)CC(C)C)c(C(C)C)cc1O 129732461 MDKIDUKNBSLHSA-UHFFFAOYSA-N 234.339 4.053 0 50 BIAA Cc1ccccc1NC1(C)CCCCC1 257355184 OOWWRVHRGSOQCQ-UHFFFAOYSA-N 203.329 4.130 0 50 BIAA CCCCCC[C@@]1(C)OC[C@@H](c2ccccc2)O1 1682271 ZYMAQLGBEVTHJC-HOTGVXAUSA-N 248.366 4.461 0 50 BIAA CCn1c(-c2ccccc2)cc2ccccc21 2156450 RAKSXVONTIQCGY-UHFFFAOYSA-N 221.303 4.328 0 50 BIAA in-vitro Fc1c(Cl)cccc1-c1ccsc1 669379325 BZVKOTWMHFMIHR-UHFFFAOYSA-N 212.676 4.208 0 50 BIAA c1ccc(Sc2cncc3ccccc23)cc1 15781056 ASKMIGSIGYTPAT-UHFFFAOYSA-N 237.327 4.386 0 50 BIAA biogenic Cc1ccc(Sc2ccccc2N)c(C)c1 19845562 BJHMYQKFVFJZDC-UHFFFAOYSA-N 229.348 4.037 0 50 BIAA in-vitro Cc1cc(-c2ccc(Cl)cc2)ccc1O 65340327 QDMDROJKABBRPY-UHFFFAOYSA-N 218.683 4.021 0 50 BIAA C1CC[C@H]2[C@H](C1)C21C[C@]12[C@H]1CCCC[C@H]12 252430831 MYPLXQOKAVQVOZ-XOBFJNJYSA-N 202.341 4.003 0 50 BIAA CC(C)(C)c1ccc(C[C@H]2CCCCCN2)cc1 4237820 PUTKMSDCSSFNIQ-MRXNPFEDSA-N 245.410 4.059 0 50 BIAA in-vitro CC(C)(C)CC(C)(C)Nc1ccc(F)cc1 526058836 CGHUBUTUMHPICI-UHFFFAOYSA-N 223.335 4.452 0 50 BIAA Oc1c(-c2ccc(F)cc2)ccc2ccccc12 71765966 FIAHNVJGYBREJH-UHFFFAOYSA-N 238.261 4.352 0 50 BIAA S=c1nc[nH]c2scc(-c3ccccc3)c12 118200 LNOFOMVIGAWPSJ-UHFFFAOYSA-N 244.344 4.021 0 50 BIAA CCCC[C@@H](c1ccccc1)c1ccccn1 1675602 ONMANTGELZYJGH-HNNXBMFYSA-N 225.335 4.404 0 50 BIAA Clc1ccc(-c2nc3ccccc3s2)cn1 8729884 KVUJOCVGIIXGBQ-UHFFFAOYSA-N 246.722 4.012 0 50 BIAA Cc1cc2c(Cl)c3c(nc2cc1F)CCCC3 130860662 TZVNNACIWLCSQS-UHFFFAOYSA-N 249.716 4.215 0 50 BIAA C=Cc1c(F)c(F)c(OC(C)(C)C)c(F)c1F 2525251 QRKPOBGCHDVVRQ-UHFFFAOYSA-N 248.219 4.063 0 50 BIAA Fc1ccc(-c2cccn2-c2ccccc2)cc1 5595466 OQLMDKJYVBWHQR-UHFFFAOYSA-N 237.277 4.283 0 50 BIAA CCC(CC)c1ccc(F)c(Cl)c1 669381003 VKQXIFABRHSFKX-UHFFFAOYSA-N 200.684 4.383 0 50 BIAA CCCc1ccc(-c2cc(C=O)ccc2F)cc1 109774659 OGHMGIKGQIQZFJ-UHFFFAOYSA-N 242.293 4.258 0 50 BIAA O[C@H]1C[C@H]2CCCCCCCCC[C@@H](C1)C2 257359049 YBHOUTWMAMBFSF-QDMKHBRRSA-N 224.388 4.288 0 50 BIAA C[C@@H](C1CCCCC1)[C@@H](C)NCc1ccccc1 408525883 DDFBSQMHZTVERY-HUUCEWRRSA-N 245.410 4.381 0 50 BIAA CCC[C@H](CC)Oc1nc2ccccc2s1 272918 ZWALQGKTJSYDFZ-JTQLQIEISA-N 235.352 4.254 0 50 BIAA Cc1nc(-c2oc3ccc(F)cc3c2C)cs1 1775965102 UREUGTCTXSBIIN-UHFFFAOYSA-N 247.294 4.312 0 50 BIAA Cc1cc(C)c(C)c(C(=O)c2ccccc2)c1C 2167452 SYWIOWXMHAQPTK-UHFFFAOYSA-N 238.330 4.151 0 50 BIAA C(=C\c1cc2ccccc2s1)\c1ccncc1 33758275 OLBCISIUYQHQPU-WAYWQWQTSA-N 237.327 4.467 0 50 BIAA CCN(Cc1ccccc1)c1cccc(C)c1 1586392 VIACAIAQHPLINF-UHFFFAOYSA-N 225.335 4.022 0 50 BIAA CC(=O)c1ccc2c(c1)Nc1ccccc1S2 119687 JWGBOHJGWOPYCL-UHFFFAOYSA-N 241.315 4.097 0 50 BIAA in-vitro Cc1ccc2cccc(OCc3ccccc3)c2n1 167627 IQPYORLIWUDPHP-UHFFFAOYSA-N 249.313 4.122 0 50 BIAA CC(C)(C)c1ccc(C(C)(C)C)c(F)c1 116872194 QERFVJGAFQUBSZ-UHFFFAOYSA-N 208.320 4.421 0 50 BIAA C[C@@H]1CC[C@H]2[C@H](C1)Nc1ccccc1C2(C)C 239174126 PIGHVUCWIPFICY-ZLDLUXBVSA-N 229.367 4.195 0 50 BIAA CC(C)(C)Sc1ccc(Br)cc1 169338 WHWRWEGAKBALHO-UHFFFAOYSA-N 245.185 4.340 0 50 BIAA in-vitro C[C@H]1[C@H]2CCC[C@H]2[C@H]2[C@@H]1C[C@@H]1CCC[C@@]12C 71786147 ZTPKOUWPOZUAKQ-JLXHXKRVSA-N 218.384 4.495 0 50 BIAA CC(=O)c1ccc(-c2ccc(C)c(F)c2)cc1 74937798 YTYXPYVWTUVHDM-UHFFFAOYSA-N 228.266 4.004 0 50 BIAA in-vitro Fc1cccc2c(Cl)cc(C(F)(F)F)nc12 161590 CFSUQVZKCFPECU-UHFFFAOYSA-N 249.594 4.046 0 50 BIAA in-vitro CC(C)n1c(-c2ccccc2)nc2ccccc21 238954 JNAYENKNLFJCBE-UHFFFAOYSA-N 236.318 4.284 0 50 BIAA Brc1ccc(Cc2ccccc2)cc1 1670367 NNEOYCMCJMLRSD-UHFFFAOYSA-N 247.135 4.040 0 50 BIAA in-vitro CCc1cc2ccc1CCc1ccc(cc1)CC2 3137307 PFQATFANMXBVGK-UHFFFAOYSA-N 236.358 4.133 0 50 BIAA CCCCSc1cccc(Br)c1 77863214 PCLAUBYRILXCJB-UHFFFAOYSA-N 245.185 4.341 0 50 BIAA CC(C)=C1[C@H]2CC[C@H]1C1=C2[C@H]2CC[C@H]1C2 257358606 VGWQPZDGPJOCRT-NNYUYHANSA-N 200.325 4.089 0 50 BIAA Cc1cccc(Oc2ccc(Cl)cc2)c1 39644840 HMZHVMPWQVXPOU-UHFFFAOYSA-N 218.683 4.441 0 50 BIAA O=C(O)c1ccc(-c2ccc3ccccc3c2)cc1 2529014 KICDLSXFZOBMEW-UHFFFAOYSA-N 248.281 4.205 0 50 BIAA Cc1cc(C(=O)O)ccc1-c1ccc(Cl)cc1 65350336 MPNRRVPAQIKJIW-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro COc1ccc(-c2ccc(Cl)cc2OC)cc1 85476979 DJBBJCYESMXEDA-UHFFFAOYSA-N 248.709 4.024 0 50 BIAA in-vitro Cc1ccc(Nc2cc(C)c(O)c(C)c2)cc1 245123 GLJKSGRGQVRXNX-UHFFFAOYSA-N 227.307 4.061 0 50 BIAA Cc1c(Cl)cc(C(F)F)cc1Cl 263623780 KQTGTNWYNDEGLK-UHFFFAOYSA-N 211.038 4.239 0 50 BIAA CCCCc1ccc(-c2ccc(N)cc2)cc1 34474416 NWGXDVIQTAEFBO-UHFFFAOYSA-N 225.335 4.278 0 50 BIAA c1ccc2c(c1)C1[C@H]3c4ccccc4[C@H]1[C@H]1C2[C@H]31 105195577 MKSHBBWNSZNYCZ-PGYNJLNWSA-N 230.310 4.008 0 50 BIAA CC(C)Cc1ccc(C2CCC(=O)CC2)cc1 259350202 SYFKAFHWTVOTEO-UHFFFAOYSA-N 230.351 4.112 0 50 BIAA CC(C)c1ccccc1NC(=O)CC(C)(C)C 373379 YIDRFXPZGIJOBZ-UHFFFAOYSA-N 233.355 4.185 0 50 BIAA Cc1cccc(NC(=O)O[C@@H]2CCCC[C@@H]2C)c1 397314 IRXGFSJOTYGZAS-GXTWGEPZSA-N 247.338 4.122 0 50 BIAA CC1=CC[C@@H]([C@@H](C)Cc2ccc(O)cc2)CC1 1694894 WSZBBEBJRASQNV-DZGCQCFKSA-N 230.351 4.317 0 50 BIAA CC(=O)c1ccc(-c2ccc(-c3ccco3)o2)o1 2519625 YKCNIVQZEKASBF-UHFFFAOYSA-N 242.230 4.002 0 50 BIAA Clc1ccc(CNCCC2=CCCCC2)cc1 2132380 FDVZEDBPEOPECS-UHFFFAOYSA-N 249.785 4.320 0 50 BIAA in-vitro CC(=O)C1CCCCCCCCCCC1 3881440 FTPUBZGARRXJIM-UHFFFAOYSA-N 210.361 4.496 0 50 BIAA C[C@@H]1C[C@H]2[C@@H](CC1=O)C(C)(C)CCC2(C)C 4578552 HAPDRSVNEVCRKW-GRYCIOLGSA-N 222.372 4.064 0 50 BIAA Cc1ccc(-c2ccc(F)cc2)c(C)c1 196706175 JRMXEZHKQZHYMI-UHFFFAOYSA-N 200.256 4.110 0 50 BIAA C1C[C@@H]2C[C@H]1C[C@H]2P[C@@H]1C[C@@H]2CC[C@H]1C2 71771896 HTYNGYAEADUMOE-GSZZWUTPSA-N 222.312 4.042 0 50 BIAA CCCSc1ccc(Cl)cc1Cl 95147712 DYCRATRCRRRDMH-UHFFFAOYSA-N 221.152 4.496 0 50 BIAA CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H]21 1043941 YPZUZOLGGMJZJO-LQKXBSAESA-N 236.399 4.408 0 50 BIAA biogenic,in-man Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1 13840576 CZUSUCKUEGOGJO-UHFFFAOYSA-N 238.208 4.078 0 50 BIAA Fc1ccccc1Nc1ccnc2ccccc12 41055552 CEEKTGBYOXKARJ-UHFFFAOYSA-N 238.265 4.118 0 50 BIAA CC1=CC=CC(=CC=C2C=Nc3ccccc32)N1C 1857525184 BXTRGRUSZNGIFN-UHFFFAOYSA-N 248.329 4.075 0 50 BIAA CCCCSC(=O)Nc1ccc(C)cc1C 2167703 LFVWVTWPRWYMJU-UHFFFAOYSA-N 237.368 4.369 0 50 BIAA Clc1ncccc1-c1nc2ccccc2s1 153406 BTZQMMNGDIRTEN-UHFFFAOYSA-N 246.722 4.012 0 50 BIAA COc1ccc(-c2cc3ccccc3[nH]2)cc1C 1519056 DJJHGWVHJAQWFH-UHFFFAOYSA-N 237.302 4.152 0 50 BIAA CCCSC(=O)Nc1c(C)cccc1CC 2167698 LWBHXJYGLSATGQ-UHFFFAOYSA-N 237.368 4.233 0 50 BIAA Cc1cc(C(=O)O)ccc1-c1cccc(Cl)c1 65350317 SZOUNCWDXCHSNP-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro CCCC(=O)OCC[C@H](C)CCC=C(C)C 2040977 XQPZQXTWYZAXAK-CYBMUJFWSA-N 226.360 4.102 0 50 BIAA endogenous,in-man CSCSc1ccc(Cl)c(Cl)c1 2160010 HHKZLSABXDJPNK-UHFFFAOYSA-N 239.192 4.406 0 50 BIAA CC(C)c1ccc(Cl)c(Br)c1 65356374 NSVFYXVTWMTRCY-UHFFFAOYSA-N 233.536 4.226 0 50 BIAA in-vitro CC1(C)SC(C)(C)SC(C)(C)S1 2040666 NBNWHQAWKFYFKI-UHFFFAOYSA-N 222.444 4.408 0 50 BIAA endogenous,in-man Fc1ccc(Nc2ccnc3ccccc23)cc1 41055556 CZOKVWWNBFPYRO-UHFFFAOYSA-N 238.265 4.118 0 50 BIAA c1ccc2c(c1)CC[C@@H]1CCCCC[C@H]1C2 71785728 PZCLYPYHCOEKMT-ZFWWWQNUSA-N 214.352 4.372 0 50 BIAA Cc1ccc([C@H]2Cc3ccccc3N2)c(C)c1 3715043 QMGGBXQURHPIJP-MRXNPFEDSA-N 223.319 4.013 0 50 BIAA in-vitro Cc1cn2cc(-c3cccc(Cl)c3)nc2s1 433052 GTWNWVFCRXUSRC-UHFFFAOYSA-N 248.738 4.025 0 50 BIAA C(CCCN1CCSC1)CCC1CCCC1 90628429 VHJMZSVEFNBENR-UHFFFAOYSA-N 241.444 4.133 0 50 BIAA CCSc1ccc(Cl)cc1Cl 95147709 GWJCIDFUIHOJHT-UHFFFAOYSA-N 207.125 4.105 0 50 BIAA Cc1ccc(Oc2ccc(Cl)cc2N)cc1 409866 OHGYKIYLSCVORI-UHFFFAOYSA-N 233.698 4.023 0 50 BIAA C=CC1=C[C@@](C)(C(C)C)[C@H]2C[C@H]1C2(C)C 101142301 LWKQPFCHMCTSQK-IPYPFGDCSA-N 204.357 4.437 0 50 BIAA C[C@@H]1C[C@H]2[C@H](CC1=O)C(C)(C)CCC2(C)C 105275425 HAPDRSVNEVCRKW-WOPDTQHZSA-N 222.372 4.064 0 50 BIAA c1ccc2c(c1)CC[C@@H]1CCCCC[C@@H]1C2 71785726 PZCLYPYHCOEKMT-DZGCQCFKSA-N 214.352 4.372 0 50 BIAA Cc1cc(Cl)c2nc(C)cc(Cl)c2c1 2564363 NVWVMGFHRHLJGD-UHFFFAOYSA-N 226.106 4.158 0 50 BIAA in-vitro CC(C)(C)CCP(=O)(O)CCC(C)(C)C 85221156 GEWAYNSSSMLHQZ-UHFFFAOYSA-N 234.320 4.129 0 50 BIAA CC(=O)c1ccc(Sc2ccccc2)cc1 143028 XUDYHODVSUXRPW-UHFFFAOYSA-N 228.316 4.040 0 50 BIAA in-vitro Oc1ccc([C@H]2C=CCC2)cc1[C@H]1C=CCC1 1699282 YXDQGDRZWGIFLJ-STQMWFEESA-N 226.319 4.259 0 50 BIAA CC1=C[C@H](C)[C@@H](CNC2CCCCC2)[C@@H](C)C1 226152489 SCIDAAFYEQBFPN-OFQRWUPVSA-N 235.415 4.147 0 50 BIAA CC(C)(C)c1ccc(/C=C/Br)cc1 606290591 WOZFBSZZFMZSID-CMDGGOBGSA-N 239.156 4.350 0 50 BIAA COc1c(Cl)cc(Cl)c(Cl)c1Cl 333860 ITXDBGLYYSJNPK-UHFFFAOYSA-N 245.920 4.309 0 50 BIAA endogenous,in-man O=C1CCCCCc2ccc(cc2)CCCC1 4529707 ZTTMERVBBRDHKD-UHFFFAOYSA-N 230.351 4.085 0 50 BIAA CCCc1nc2ccccc2n1C[C@@H](C)CC 616174 BHVBKWLTGGXBJU-LBPRGKRZSA-N 230.355 4.035 0 50 BIAA O=C1c2ccccc2-c2ccc3ccccc3c21 1044394 RNICURKFVSAHLQ-UHFFFAOYSA-N 230.266 4.051 0 50 BIAA O=C(Nc1ccccc1)O[C@H]1CCC=CCCC1 16918755 SRUBMSPCARYMFS-AWEZNQCLSA-N 245.322 4.124 0 50 BIAA CO[C@@H](C)c1cccc(-c2ncccc2Cl)c1 67514043 DNFHHJUSCDQOAQ-JTQLQIEISA-N 247.725 4.109 0 50 BIAA Oc1ccc(/C=C/C=C/c2ccccc2)cc1 2023296 VYFPDCCLCOGZFV-KBXRYBNXSA-N 222.287 4.119 0 50 BIAA Cc1ccc(OCCCSC(C)C)cc1C 2880331 FVGGEORYXJPEAF-UHFFFAOYSA-N 238.396 4.214 0 50 BIAA Cc1c(C)c(Cl)c(C)c(Br)c1C 391010 CZANMDXIDJPSMO-UHFFFAOYSA-N 247.563 4.336 0 50 BIAA C(=C/C1CCCCC1)\c1nncc2ccccc12 426685452 UWQMSCANYIAHOQ-ZHACJKMWSA-N 238.334 4.223 0 50 BIAA Fc1ccc(-c2cccc(Cl)c2F)cc1 669380789 PULJNSJUEPWPNJ-UHFFFAOYSA-N 224.637 4.285 0 50 BIAA CC[C@H](C)N(C(=O)Nc1ccccc1)[C@H](C)CC 13320855 NBEPXXNATRUTSU-BETUJISGSA-N 248.370 4.118 0 50 BIAA Cc1ccc(Cl)c(-c2cccc(C(=O)O)c2)c1 65336939 MCJPLAGDNFJVMH-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro FC(F)(F)c1ccc(-c2ccccc2)cc1 2529931 OUMKBAHMPRLISR-UHFFFAOYSA-N 222.209 4.372 0 50 BIAA in-vivo CCCCCc1ccc(C(=O)C(F)(F)F)cc1 2378558 VZFZMGGPQPIKOS-UHFFFAOYSA-N 244.256 4.164 0 50 BIAA CCCc1ccc(-c2ccc(C=O)c(F)c2)cc1 109774646 WSFOBHPKFHJZMC-UHFFFAOYSA-N 242.293 4.258 0 50 BIAA CNc1ccc(-c2nc3ccccc3s2)cc1 9200 FHJRKGXJBXPBGA-UHFFFAOYSA-N 240.331 4.005 0 50 BIAA CC1(C)O[C@@H]2c3ccccc3[C@]3(C)CC[C@H]1C[C@@H]23 239310437 IKOLIGYNXYWECM-RMIITELYSA-N 242.362 4.224 0 50 BIAA biogenic Cc1[nH]c2ccccc2c1-c1nc2ccccc2[nH]1 5257525 WITMFKCDJGLRRA-UHFFFAOYSA-N 247.301 4.020 0 50 BIAA CC[C@H]1CC[C@H]2CC=C(C)[C@H]3C=CC[C@H]3C(=O)[C@@H]12 71786263 GWGLVLDNJNROQB-GCSSGZNBSA-N 244.378 4.150 0 50 BIAA CCN1c2ccccc2Sc2ccccc21 394178 IQZBMUCMEBSKSS-UHFFFAOYSA-N 227.332 4.309 0 50 BIAA biogenic CC[C@H](C)c1cccc([C@@H](C)CC)c1O 2037232 FHTGJZOULSYEOB-QWRGUYRKSA-N 206.329 4.419 0 50 BIAA biogenic,in-vitro Brc1ccccc1-c1cccs1 4200680 GBJBSICXZXSQAJ-UHFFFAOYSA-N 239.137 4.178 0 50 BIAA in-vitro C[C@H](NCc1ccccc1)[C@H](C)C1CCCCC1 408525882 DDFBSQMHZTVERY-GJZGRUSLSA-N 245.410 4.381 0 50 BIAA COc1ccc(-c2ccc(C(C)(C)C)cc2)cn1 85477329 AUTYTLXYROVAAN-UHFFFAOYSA-N 241.334 4.055 0 50 BIAA in-vitro FC(F)c1ccc(Br)c(Cl)c1 79387269 FZWYGWWGQSFDLZ-UHFFFAOYSA-N 241.462 4.040 0 50 BIAA CC[C@H](C)C[C@@](C)(CC)c1ccc(O)cc1 71769525 RYIHVIPUIXFRNI-SWLSCSKDSA-N 220.356 4.496 0 50 BIAA C[C@@H]1SC[C@@]23CC=CC[C@@]12CCCC3 45027910 SRWYIEUTFKSUCL-RWMBFGLXSA-N 208.370 4.019 0 50 BIAA C[Si](C)(C)[C@@H]1CCC[C@]2(c3ccccc3)O[C@@H]12 216430656 UMEBJFXJJQDSSM-QLFBSQMISA-N 246.426 4.173 0 50 BIAA C[C@H](N[C@@H](C)c1ccccc1)c1ccccc1 1729680 NXLACVVNHYIYJN-KBPBESRZSA-N 225.335 4.098 0 50 BIAA biogenic,in-vitro CCCCn1c2ccccc2c2cc(N)ccc21 2000674 KJCWVKRTYSMRBA-UHFFFAOYSA-N 238.334 4.177 0 50 BIAA O=C1CCCC[C@@H]1c1ccc2ccccc2c1 3137229 QREZMNNBJZCNSK-OAHLLOKOSA-N 224.303 4.067 0 50 BIAA CC(C)(C)P(=O)(NC1CCCC1)C(C)(C)C 22014368 DRCUWQBHTWNFOG-UHFFFAOYSA-N 245.347 4.394 0 50 BIAA Brc1ccc2c(c1)oc1ccccc12 5046083 AZFABGHLDGJASW-UHFFFAOYSA-N 247.091 4.349 0 50 BIAA Nc1c(Cl)cc(-c2ccccc2)cc1Cl 21950858 NPPQHNGXMKRUDG-UHFFFAOYSA-N 238.117 4.243 0 50 BIAA CC(C)c1ccc(OC(=O)c2ccccc2)cc1 129668 KPVUCQCHICRYHH-UHFFFAOYSA-N 240.302 4.029 0 50 BIAA CCCC[C@H](CC)C[C@H]1CCCCC1=O 2169939 VZGTUZKVJMOVTC-QWHCGFSZSA-N 210.361 4.352 0 50 BIAA CCCCNC1(c2cccs2)CCCCC1 96026776 LYGBWEWIOOBKCE-UHFFFAOYSA-N 237.412 4.297 0 50 BIAA O[C@@H]1C[C@H]2CCCCCCCCC[C@H](C2)C1 257359048 YBHOUTWMAMBFSF-FICVDOATSA-N 224.388 4.288 0 50 BIAA CCCn1c(C(CC)CC)nc2ccccc21 462433 GATAOJICMOPURT-UHFFFAOYSA-N 230.355 4.350 0 50 BIAA CCOC(=O)c1cc(C(C)C)cc(C(C)C)c1 67802584 CIJXOYKLWFIWJM-UHFFFAOYSA-N 234.339 4.110 0 50 BIAA CC[C@H](C)c1cc(C(=O)C(C)(C)C)ccc1O 129730177 FPQBOIUFPLTFEY-JTQLQIEISA-N 234.339 4.135 0 50 BIAA CO[C@H](C)c1ccc(-c2ccc(C)nc2C)cc1 1506424653 LAKPADXSODBGDJ-CYBMUJFWSA-N 241.334 4.073 0 50 BIAA CC(C)Cn1c(CC(C)(C)C)nc2ccccc21 617435 QVEWOZUTVSTTCR-UHFFFAOYSA-N 244.382 4.281 0 50 BIAA CC(=O)c1cccc(-c2ccccc2Cl)c1 2525609 JYSZNJUGIIBJCB-UHFFFAOYSA-N 230.694 4.210 0 50 BIAA CCCCOc1ccc(Cl)c(Cl)c1 204878226 VCGVPUBATXRMTC-UHFFFAOYSA-N 219.111 4.172 0 50 BIAA Cc1ccc(-c2ocnc2CC2CC2)cc1Cl 2356153877 YJEZUDJQCJVARY-UHFFFAOYSA-N 247.725 4.256 0 50 BIAA Brc1ccc(C2=CCCC2)cc1 65337152 PDPOIVQOJPMXJJ-UHFFFAOYSA-N 223.113 4.016 0 50 BIAA in-vitro Cc1ccc(C2=CCCC(C)(C)C2)cc1N 725245070 FKYIUSRZJQFNOL-UHFFFAOYSA-N 215.340 4.171 0 50 BIAA c1ccc2c(-c3c[nH]c4ccccc34)c[nH]c2c1 1723297 WHJMXLYLQPXPSY-UHFFFAOYSA-N 232.286 4.316 0 50 BIAA biogenic,in-vitro FC(F)(F)c1ccc2[nH]c3c(c2c1)CCCC3 1869947 HINYVRIEKBPDTJ-UHFFFAOYSA-N 239.240 4.066 0 50 BIAA O=C1c2ccccc2-c2cc(Cl)cc(Cl)c21 398856 XBNSSQDCZSJECI-UHFFFAOYSA-N 249.096 4.205 0 50 BIAA Cc1c(C)n(-c2ccccc2)c2ccccc12 1234772 UATZPWAASBSTIN-UHFFFAOYSA-N 221.303 4.247 0 50 BIAA biogenic CCCCCC(C)(C)c1ccc(O)cc1 5860068 BTTSZRJAGSFTPE-UHFFFAOYSA-N 206.329 4.250 0 50 BIAA FC(F)c1cc(Cl)ccc1Br 238660132 CLFGGXBSYXJCJE-UHFFFAOYSA-N 241.462 4.040 0 50 BIAA CC(C)(C)c1cc(Cl)cc(Cl)c1 114622562 ZFHLUUHAMWNEJI-UHFFFAOYSA-N 203.112 4.291 0 50 BIAA C[C@@H]1SC[C@]23CC=CC[C@]12CCCC3 230110765 SRWYIEUTFKSUCL-XQQFMLRXSA-N 208.370 4.019 0 50 BIAA C[C@@H]1S[C@H](C)[C@@]23CC=CC[C@@]12CCCC3 101047421 IYGPWYRVAFXFBF-LVEBTZEWSA-N 222.397 4.407 0 50 BIAA Cc1cccc([C@@H]2C[C@H]3C[C@H]2[C@@H](C)C3(C)C)c1O 252694961 SIGXUQHUFHAALO-UXOAXIEHSA-N 244.378 4.486 0 50 BIAA biogenic CCc1ccc(NC(=O)CC2CCCCC2)cc1 859611 HWFSRLXRCFZRHX-UHFFFAOYSA-N 245.366 4.158 0 50 BIAA Fc1c(F)c(F)c(-c2ccccc2)c(F)c1F 1678655 BEKHDAJTCOSDPJ-UHFFFAOYSA-N 244.162 4.049 0 50 BIAA in-vitro CCc1cc(Br)cc(CC)c1Cl 63339349 OEFQUZJAISQYEJ-UHFFFAOYSA-N 247.563 4.227 0 50 BIAA FC(F)(F)C(F)(F)c1ccc(Cl)s1 91675934 SLSJEDLMFJIWGB-UHFFFAOYSA-N 236.592 4.056 0 50 BIAA Cc1ccsc1-c1cccc2ncccc12 1875321256 AEBBTEJQPVHGFM-UHFFFAOYSA-N 225.316 4.272 0 50 BIAA c1ccc(C2([C@@H]3CCCCN3)CCCCC2)cc1 96026996 WKTWCBBKUKAGSH-INIZCTEOSA-N 243.394 4.031 0 50 BIAA CCCOc1ccc(Cl)cc1C(F)(F)F 261494286 UGGBWEWMSCWPFF-UHFFFAOYSA-N 238.636 4.148 0 50 BIAA CC[C@H](C)Oc1cccc2ccccc12 2172054 FWSOIRMFVYTSIY-NSHDSACASA-N 200.281 4.017 0 50 BIAA CCC(CC)c1cc(Cl)ccc1F 669380416 MFEUYNHEVVKITA-UHFFFAOYSA-N 200.684 4.383 0 50 BIAA Cc1cc(C)cc([C@@H](O)c2ccc(Cl)cc2)c1 4242428 UVIRYAXWYKVCIH-HNNXBMFYSA-N 246.737 4.039 0 50 BIAA Brc1ccccc1Nc1ccccc1 5589819 WAAWAHYRHUWAFM-UHFFFAOYSA-N 248.123 4.193 0 50 BIAA in-vitro CCc1ccccc1-c1cccc(F)c1 147835248 VLJGMYUCIIWIDS-UHFFFAOYSA-N 200.256 4.055 0 50 BIAA Clc1ccc(CNC2CCCC2)cc1Cl 4681154 QBEWAWCVBHNCPZ-UHFFFAOYSA-N 244.165 4.026 0 50 BIAA CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1O 5187301 JLOKPJOOVQELMO-UHFFFAOYSA-N 235.327 4.385 0 50 BIAA FC(F)(F)CCSc1ccc(Cl)cc1 96024728 SEQJIJFCUDHWSA-UHFFFAOYSA-N 240.677 4.385 0 50 BIAA CC(C)CSc1ccc(Cl)cc1 167722580 QISRMHPCKWPHDK-UHFFFAOYSA-N 200.734 4.088 0 50 BIAA Fc1cc(C(F)F)c(Cl)cc1Cl 263625341 YXXKHCSEWJYNNI-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA CCC(C)(C)c1cc(Cl)c(O)c(Cl)c1 394915 PNVAMJAIDPAKST-UHFFFAOYSA-N 233.138 4.387 0 50 BIAA C[C@@H]1C[C@@H](c2ccccc2)c2ccccc21 2033954 JHIDJKSBZPNVKZ-WBMJQRKESA-N 208.304 4.326 0 50 BIAA Cc1cc(C)[n+](-c2ccccc2C(C)C)c(C)c1 5792755 TZSCMNOEBNFNMQ-UHFFFAOYSA-N 240.370 4.012 0 50 BIAA CCCOc1cc(C(F)(F)F)ccc1Cl 95738590 GXPIFPRZDFTBFH-UHFFFAOYSA-N 238.636 4.148 0 50 BIAA c1cc(-c2ccc(C3CCC3)cc2)c2cn[nH]c2c1 2325861113 GCIVJFOZZGGBQN-UHFFFAOYSA-N 248.329 4.497 0 50 BIAA C1CCc2c(c3c(c4c2CCCC4)CCCC3)C1 1634229 ODHYDPYRIQKHCI-UHFFFAOYSA-N 240.390 4.323 0 50 BIAA CCC[C@H](O)CC[C@H]1[C@@H](C)CCCC1(C)C 13511354 BVDMQAQCEBGIJR-IHRRRGAJSA-N 226.404 4.390 0 50 BIAA C1=C[C@@H]2CCC[C@H](C=C1)C2c1ccccc1 71786001 JGLDFDBRZIAVTE-XYPWUTKMSA-N 210.320 4.313 0 50 BIAA CC(C)(C)[Si](C)(C)n1ccc2c(O)cccc21 261493925 MAMMHGDVONGFLE-UHFFFAOYSA-N 247.414 4.200 0 50 BIAA CC(=O)c1ccc(-c2cccc(Cl)c2)cc1 2525612 DUFBYEORCCIAEY-UHFFFAOYSA-N 230.694 4.210 0 50 BIAA in-vitro Clc1cc(Cl)c(Cl)cc1Cl 136314 JHBKHLUZVFWLAG-UHFFFAOYSA-N 215.894 4.300 0 50 BIAA in-vitro ClC(Cl)=C=C(Cl)c1ccccc1 3075484 XOMLUXAZSYKHIX-UHFFFAOYSA-N 219.498 4.184 0 50 BIAA Cc1cc(Cl)cc2c3c([nH]c12)CC[C@H](C)C3 675077009 VYLCDVVPTMEWNE-QMMMGPOBSA-N 233.742 4.255 0 50 BIAA CCCC[C@@H](CC)C[C@@H]1CCCCC1=O 2169940 VZGTUZKVJMOVTC-OLZOCXBDSA-N 210.361 4.352 0 50 BIAA Brc1cccc2c1oc1ccccc12 6583910 DYTYBRPMNQQFFL-UHFFFAOYSA-N 247.091 4.349 0 50 BIAA Cc1cc(OCc2ccccc2)c2cc[nH]c2c1 14985655 MSBBKVWWPURXKR-UHFFFAOYSA-N 237.302 4.055 0 50 BIAA CC1=C2[C@H]3[C@@H](CC[C@@H](C)[C@H]2CC1)C3(C)C 59200506 SPCXZDDGSGTVAW-XIDUGBJDSA-N 204.357 4.415 0 50 BIAA endogenous,in-man CC(C)c1ccc(N)c2c1C(C)(C)C[C@H]2C 669374486 HTCYFAQAIRWFNN-SNVBAGLBSA-N 217.356 4.177 0 50 BIAA CC[C@@](C)(CCC(C)C)c1ccc(O)cc1 39120670 BGLUSMSXKMBLFS-HNNXBMFYSA-N 220.356 4.496 0 50 BIAA in-vitro Cc1c2c(c(C)c3c1[C@H]1CC[C@H]3O1)[C@H]1CC[C@H]2O1 254514725 RZIPUSJQIRJCFU-DDHJBXDOSA-N 242.318 4.116 0 50 BIAA CC1=CCc2c(C)coc2CC(C)=CCC1 255273251 VMDXHYHOJPKFEK-UHFFFAOYSA-N 216.324 4.359 0 50 BIAA biogenic,in-vitro CCC[C@@H](CC)Oc1nc2ccccc2s1 272917 ZWALQGKTJSYDFZ-SNVBAGLBSA-N 235.352 4.254 0 50 BIAA C/C=C/CC(C/C=C/C)c1ccccn1 1846682 XFZKOJSWZJWDEK-GGWOSOGESA-N 201.313 4.098 0 50 BIAA CCc1cccc2cccc(Br)c12 144150755 WCLMAQHFHULUJI-UHFFFAOYSA-N 235.124 4.165 0 50 BIAA CC[C@H](C)c1ccc(-c2ccc(N)cc2)cc1 38069238 HFRKFHZQJCDVOC-LBPRGKRZSA-N 225.335 4.449 0 50 BIAA Fc1c(Cl)cc(C(F)F)cc1Cl 263623532 IGPPNPANCYORBI-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA C[C@]12CCCC[C@]1(C)CC(=O)c1ccccc12 45027554 HFABMTQYPGDXBC-HZPDHXFCSA-N 228.335 4.111 0 50 BIAA Cc1ccc2nc(-c3ccccc3)sc2c1 402244 NNXGMQKTMUWZBW-UHFFFAOYSA-N 225.316 4.272 0 50 BIAA in-vitro Cc1ccnc(NCc2cccc3ccccc23)c1 533279 KQRHZSRVHPEIOH-UHFFFAOYSA-N 248.329 4.155 0 50 BIAA c1ccc2c(-c3nc4ncccc4o3)cccc2c1 2432262 DEEXYORJAHHXIN-UHFFFAOYSA-N 246.269 4.043 0 50 BIAA C1=C(c2ccccc2)[C@@H](N2CCCCC2)CCC1 96026780 OWPPZMPOTIEDDH-KRWDZBQOSA-N 241.378 4.108 0 50 BIAA Cc1ccc([C@@H]2C[C@H]3C[C@H]2[C@@H](C)C3(C)C)c(O)c1 248330702 GAFLGZGJEOWWEJ-UXOAXIEHSA-N 244.378 4.486 0 50 BIAA biogenic c1ccc(Sc2nc3ccccc3s2)cc1 400093 CASOXVQOUDGNOW-UHFFFAOYSA-N 243.356 4.448 0 50 BIAA Cc1ccc(Cc2cc(C)ccc2C)cc1 71787090 IPBUXQXAOGGGBK-UHFFFAOYSA-N 210.320 4.203 0 50 BIAA Fc1ccc(C(F)(F)F)c(Cl)c1Cl 149755959 REMVJYPCWOHMTP-UHFFFAOYSA-N 232.991 4.151 0 50 BIAA FC(F)(F)c1cc(Cl)cc(Cl)c1 165514 PCMPDUPKYRRIIP-UHFFFAOYSA-N 215.001 4.012 0 50 BIAA in-vitro CC[C@@](C)(C(=O)c1ccccc1)c1ccccc1 3136911 PERWPASJGOOSIM-QGZVFWFLSA-N 238.330 4.237 0 50 BIAA C[C@H](c1cccs1)N(C)Cc1ccsc1 157862626 FDQVUVVLIPOHMF-SNVBAGLBSA-N 237.393 4.003 0 50 BIAA Cc1cc(-c2ccccc2)ccc1Br 2171940 XYXSPXSTVLIYNL-UHFFFAOYSA-N 247.135 4.425 0 50 BIAA CCCSCc1ccccc1Br 42205763 OLCUZCFMPXOVMU-UHFFFAOYSA-N 245.185 4.092 0 50 BIAA in-vitro Clc1ccc2ccc(Br)cc2c1 66354353 YLTANKRXEFSANA-UHFFFAOYSA-N 241.515 4.256 0 50 BIAA in-vitro Cc1ccc(-c2ccccc2-c2ccccc2)nn1 67673367 CQCAMHGNTGIGSM-UHFFFAOYSA-N 246.313 4.119 0 50 BIAA Clc1ccc(-c2cc3ccccc3[nH]2)cc1 72427 KDNXKQSAAZNUCK-UHFFFAOYSA-N 227.694 4.488 0 50 BIAA aggregator,in-vitro CC(C)(C)C(=O)c1ccc2ccccc2c1 3132463 MFFZWYLERCEHHQ-UHFFFAOYSA-N 212.292 4.069 0 50 BIAA Oc1ccc(-c2cc3ccccc3s2)cc1 38392525 BTHAMNJTBJFIQX-UHFFFAOYSA-N 226.300 4.274 0 50 BIAA in-vitro Fc1cccc(Cl)c1OCc1ccccc1 40456677 AEGRIUGGOYNHLJ-UHFFFAOYSA-N 236.673 4.058 0 50 BIAA in-vitro Cc1c(Cl)cccc1-c1ccccc1 2504664 JNXJARJANRFDKX-UHFFFAOYSA-N 202.684 4.315 0 50 BIAA in-vitro Cc1cc(C)c(C=O)c(-c2ccc(F)cc2C)c1 44123186 ACSHXJFGDVXQAV-UHFFFAOYSA-N 242.293 4.230 0 50 BIAA CC(C)Oc1cc(Cl)cc(C(F)(F)F)c1 238149747 RZAOZFYUVWNIFH-UHFFFAOYSA-N 238.636 4.146 0 50 BIAA Cc1ccc(NC(=O)SC(C)C)cc1Cl 396768 LOPOYIJKFJNRGQ-UHFFFAOYSA-N 243.759 4.322 0 50 BIAA Cc1cccc(C)c1OCCCSC(C)C 2880330 QWLWVMBATXOBSJ-UHFFFAOYSA-N 238.396 4.214 0 50 BIAA CC=C1[C@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12 101049851 UAZKUESGXACAKI-RNFRBKRXSA-N 242.215 4.164 0 50 BIAA O=C1CC2(CCCCC2)c2sc(Cl)cc21 337212 ZGZFDSZMVATRIM-UHFFFAOYSA-N 240.755 4.190 0 50 BIAA CCCCN[C@H](C)CC[C@@H](C)Oc1ccccc1 5028660 PGCLEFQRVCOHAG-HUUCEWRRSA-N 249.398 4.012 0 50 BIAA Cc1noc(C)c1-c1cccc(CC2CCC2)c1 863974713 NRJMXMJJMCAJBH-UHFFFAOYSA-N 241.334 4.301 0 50 BIAA C[C@@H](NCc1ccccc1Cl)c1ccccc1 357587 LOSJSCRCNLVTTA-GFCCVEGCSA-N 245.753 4.191 0 50 BIAA in-vitro Cc1nc2ccc(-c3ccccc3)cc2s1 394224 QHLXZULIVMKONH-UHFFFAOYSA-N 225.316 4.272 0 50 BIAA O=C(c1ccccc1)c1cccc2ccccc12 1845878 CXAYOCVHDCXPAI-UHFFFAOYSA-N 232.282 4.071 0 50 BIAA in-vitro Fc1cc(Cl)cc(C(F)(F)F)c1Cl 167349825 JNLOLKJUCPCKIT-UHFFFAOYSA-N 232.991 4.151 0 50 BIAA Oc1cccc(-c2cc(Cl)cc(Cl)c2)c1 6092482 WJHDDTBKRIGOFZ-UHFFFAOYSA-N 239.101 4.366 0 50 BIAA in-vitro CO[C@@H](C)c1ccc(-c2ccc(C)nc2C)cc1 1506424678 LAKPADXSODBGDJ-ZDUSSCGKSA-N 241.334 4.073 0 50 BIAA C[C@@H]1C[C@H](c2ccccc2)c2ccccc21 2033956 JHIDJKSBZPNVKZ-MLGOLLRUSA-N 208.304 4.326 0 50 BIAA Fc1cc(Cl)cc(C(F)F)c1Cl 263623329 GOPFLALUQGCBBI-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA c1ccc(-c2cc(-c3ccccc3)on2)cc1 41714 HECRDSFKLUVCAY-UHFFFAOYSA-N 221.259 4.009 0 50 BIAA Clc1ccc2[nH]c(C3CCCCC3)nc2c1 5635272 UKHBTBNWIXGYOW-UHFFFAOYSA-N 234.730 4.264 0 50 BIAA Cc1cc(C(F)F)c(Cl)cc1Cl 263623934 LXTBDXJSLMZTGN-UHFFFAOYSA-N 211.038 4.239 0 50 BIAA CCCCc1nc2ccccc2c(N)c1CCC 2981388 WTXZTZYEYWCLKZ-UHFFFAOYSA-N 242.366 4.112 0 50 BIAA C[C@@H](c1cccs1)N(C)Cc1ccsc1 157862455 FDQVUVVLIPOHMF-JTQLQIEISA-N 237.393 4.003 0 50 BIAA S=c1nc[nH]c2sc(-c3ccccc3)cc12 87611 ODRXIJABAVSNSW-UHFFFAOYSA-N 244.344 4.021 0 50 BIAA CC1=CC[C@@H](Cc2nc3ccccc3o2)C1(C)C 286561 MBUVKBAKUNGMSB-LBPRGKRZSA-N 241.334 4.363 0 50 BIAA Clc1ccc2oc(Nc3ccccc3)nc2c1 33559155 YWNAVPSABPGECL-UHFFFAOYSA-N 244.681 4.225 0 50 BIAA in-vivo CC1=Nc2c(ccc3ccccc23)C1(C)C 5232452 MNRRNPKQXGBGBH-UHFFFAOYSA-N 209.292 4.223 0 50 BIAA in-vitro CCCCCc1ccc(NC(=O)C(C)C)cc1 6397409 MIDMYRFREYJJGF-UHFFFAOYSA-N 233.355 4.014 0 50 BIAA Cc1cc(Cl)nc2c(C)c(Cl)ccc12 439454 MDFVDASRXQFAFT-UHFFFAOYSA-N 226.106 4.158 0 50 BIAA C1=C[C@@H](Cc2ccccc2)c2ccccc21 2167185 NBHBNYRLTADHQY-HNNXBMFYSA-N 206.288 4.040 0 50 BIAA c1ccc2c(c1)-c1cc3ccccc3cc1-2 3124423 QGSZQJATRLETJZ-UHFFFAOYSA-N 202.256 4.487 0 50 BIAA C1=C(c2nc3ccccc3s2)c2ccccc2C1 402159 HGRBPBDWSUUJQH-UHFFFAOYSA-N 249.338 4.284 0 50 BIAA FC(F)(F)c1cccc(Cl)c1C(F)(F)F 67800067 BZLQMRBWUNXWOU-UHFFFAOYSA-N 248.553 4.378 0 50 BIAA Clc1cccc2cc(Br)ccc12 205400942 KUQJGFGVAJMCNG-UHFFFAOYSA-N 241.515 4.256 0 50 BIAA Fc1cc(Cl)c(C(F)F)cc1Cl 263625212 XSRNFPZLSNPUAR-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA FC(F)(F)c1ccc(C(F)(F)F)c(S)c1 36533031 HZYQKKOLYUTIIJ-UHFFFAOYSA-N 246.175 4.013 0 50 BIAA CC(C)[C@H]1CC[C@H](C)C=C1[Si](C)(C)C 169827486 BCVBHZODXNIAEP-NWDGAFQWSA-N 210.437 4.492 0 50 BIAA FC(F)(F)c1cccc(OC2CCCC2)c1 82046469 XVSVZOCDZOLUSY-UHFFFAOYSA-N 230.229 4.027 0 50 BIAA in-vitro Nc1ccccc1SC/C=C/c1ccccc1 2581974 RGJKZILYUANHCD-RMKNXTFCSA-N 241.359 4.074 0 50 BIAA Cc1cc(C)c(C2CCCCC2)cc1O 71773638 XOGQCCQVMXPSKM-UHFFFAOYSA-N 204.313 4.057 0 50 BIAA c1ccc2c(c1)SCc1sc(C3CC3)nc1-2 304296718 HYYMZXISHZSWNZ-UHFFFAOYSA-N 245.372 4.293 0 50 BIAA Clc1ccc2c3c(ccc(Cl)c13)CC2 297638 QQTNONSQLWTQPU-UHFFFAOYSA-N 223.102 4.245 0 50 BIAA Cc1cc(C(=O)CC(C)C)c(O)c(C(C)(C)C)c1 110161482 MHSHFYPZYIWNBX-UHFFFAOYSA-N 248.366 4.227 0 50 BIAA Clc1cccc(Nc2ccccc2)c1 157480 OHHIBZKYXJDQEU-UHFFFAOYSA-N 203.672 4.084 0 50 BIAA in-vitro Cc1cccc(Cl)c1OCc1ccccc1 90398314 ONXYOXBUHWPFDU-UHFFFAOYSA-N 232.710 4.227 0 50 BIAA CCNC(=O)Nc1c(C(C)C)cccc1C(C)C 397016 QUXQRMWAXFEOSJ-UHFFFAOYSA-N 248.370 4.075 0 50 BIAA CC(C)c1ccc(/C=C/Br)cc1 136128853 PTXGFGZKPGBHFX-BQYQJAHWSA-N 225.129 4.176 0 50 BIAA CC[C@@H](C)c1cccc([C@H](C)CC)c1O 2037233 FHTGJZOULSYEOB-GHMZBOCLSA-N 206.329 4.419 0 50 BIAA biogenic,in-vitro COc1ccc(-c2cc(=S)ss2)cc1 949 KYLIZBIRMBGUOP-UHFFFAOYSA-N 240.374 4.215 0 50 BIAA biogenic,world N#C[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 147466709 JEGBIVCKZOIQPW-AWEZNQCLSA-N 245.684 4.135 0 50 BIAA CC1=C[C@@H]2CC(C)(C)C[C@@]23[C@@H](C)CC[C@@H]13 71786072 YGIVIHRLDOVJLL-SFDCQRBFSA-N 204.357 4.415 0 50 BIAA O=C1C[C@@H]2CCCCCCCCC[C@@H](C1)C2 71786942 XKWGWHJOUPKQTI-ZIAGYGMSSA-N 222.372 4.496 0 50 BIAA CC1(C)C[C@]1(Cl)Sc1ccccc1 95627045 PVMKGOPHSALJRI-NSHDSACASA-N 212.745 4.144 0 50 BIAA CC(C)c1ccc(-c2ccc(C(=O)O)s2)cc1 9189764 NKIODYGXPIOIST-UHFFFAOYSA-N 246.331 4.237 0 50 BIAA in-vitro Clc1ccc(Sc2ccccc2)cc1 1682106 RKMZTRDJSKGOCM-UHFFFAOYSA-N 220.724 4.491 0 50 BIAA in-vitro CC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1 247655030 OQIHEFMTIUJJET-HDRKRICHSA-N 238.371 4.094 0 50 BIAA in-vitro CC[C@H](C(=O)O)C1CCC(C(C)(C)CC)CC1 714331379 BMYLHSDDICVZNV-BPCQOVAHSA-N 240.387 4.340 0 50 BIAA CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1 1081495 BRUITYMDHWNCIG-UHFFFAOYSA-N 218.340 4.094 0 50 BIAA biogenic Cc1c2c(c(C)c3c1CCCC3)CCCC2 71782888 YXEZYSUNRPJMIU-UHFFFAOYSA-N 214.352 4.061 0 50 BIAA CC1(C)CCC=C(c2ccc(C=O)cc2)C1 725245721 LNQWFQRRIQFENT-UHFFFAOYSA-N 214.308 4.093 0 50 BIAA Cc1ccc(-c2cccc(Cl)c2C(=O)O)cc1 65349497 RMCWZDZQMZCSEN-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA C1=CSC(=C2SC=CS2)S1 32315 FHCPAXDKURNIOZ-UHFFFAOYSA-N 204.366 4.015 0 50 BIAA biogenic,in-vitro Oc1ccc(Cl)cc1C1CCCCC1 164462 XRUHXAQEOJDPEG-UHFFFAOYSA-N 210.704 4.093 0 50 BIAA in-vitro CC(C)Nc1ccc(N(C)c2ccccc2)cc1 71774026 IQGDXUJPUMQWFN-UHFFFAOYSA-N 240.350 4.275 0 50 BIAA C[C@H](CN(C)C)c1ccc(-c2ccccc2)cc1 96027861 SMPHLVSDIGYIFC-CQSZACIVSA-N 239.362 4.019 0 50 BIAA CCc1ccccc1-c1ccc(F)cc1 145142388 XWDMMFVUJONNFR-UHFFFAOYSA-N 200.256 4.055 0 50 BIAA Cc1cccc(NC2(C)CCCCC2)c1 257354847 BSTVCBKDLWCHOS-UHFFFAOYSA-N 203.329 4.130 0 50 BIAA c1ccc(C(c2ccccc2)c2ccncc2)cc1 4521076 ZWLWOTHDIGRTNE-UHFFFAOYSA-N 245.325 4.262 0 50 BIAA CC1(C)[C@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1CC[C@@H]12 216354177 GYHRZNBLOQTVRQ-XNISGKROSA-N 240.350 4.172 0 50 BIAA Fc1cccc(Oc2cccc(Cl)c2)c1 225695685 KKLZAGWRLIZQEK-UHFFFAOYSA-N 222.646 4.271 0 50 BIAA CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)O 2508311 WJHFZYAELPOJIV-IJFRVEDASA-N 236.355 4.490 0 50 BIAA in-vitro CCCCc1ccc(-c2ccc(C)cc2O)nc1 13121850 NUSNSUWWFFIXST-UHFFFAOYSA-N 241.334 4.105 0 50 BIAA CCCCSc1ccc(Br)cc1 34291227 CYFJLXXVMAJKNN-UHFFFAOYSA-N 245.185 4.341 0 50 BIAA in-vitro Cc1ccc(C)n1CCCCn1c(C)ccc1C 1683959 OFTHAYNMJIBXNA-UHFFFAOYSA-N 244.382 4.004 0 50 BIAA CSc1cc(Cl)cc(C)c1Cl 263624390 QAUCYYYUPWPZKD-UHFFFAOYSA-N 207.125 4.024 0 50 BIAA C[C@H]1CC[C@@H](C)c2c1[nH]c1c(F)cccc21 675076580 PEZKBPIUGLTUEX-BDAKNGLRSA-N 217.287 4.308 0 50 BIAA CCCC(=O)c1ccc(-c2ccccc2)cc1 1405430 WOFNMZNJGZJHJO-UHFFFAOYSA-N 224.303 4.336 0 50 BIAA CSc1c(C)cc(Cl)cc1Cl 263623716 JZACBSMOEZYVOZ-UHFFFAOYSA-N 207.125 4.024 0 50 BIAA CCCCC1(c2ccnc(C)c2)CCSCC1 8701092 LASSGLGABLCEEM-UHFFFAOYSA-N 249.423 4.345 0 50 BIAA FC(F)(F)c1ccc2[nH]c3ccccc3c2c1 53243063 JGFJDDMRCMCZMU-UHFFFAOYSA-N 235.208 4.340 0 50 BIAA in-vivo Cc1cc(Cl)cc(Br)c1Cl 63339604 NMMXKMKQXFTETN-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA Cc1ccc(SCc2ccccc2)cc1 2167494 VCMADTQZCBWKAB-UHFFFAOYSA-N 214.333 4.287 0 50 BIAA Cc1cc(C2CC2)cc2c(C=O)cn(C(C)C)c12 140799389 MPNJYFKLYGABLX-UHFFFAOYSA-N 241.334 4.221 0 50 BIAA CCO[C@H](C)c1ccc(-c2c(C)noc2C)cc1 1529089635 RNWGKLFEVQKIOB-LLVKDONJSA-N 245.322 4.056 0 50 BIAA CC[C@]1(C)[C@]2(C)[C@@H]3CC[C@@H]3[C@]21c1ccccc1 216441245 PTZXKJVXMGQINX-ALYAQQCSSA-N 226.363 4.400 0 50 BIAA Oc1cccc(-c2cc3ccccc3s2)c1 65340042 WSPADDSVEQESNR-UHFFFAOYSA-N 226.300 4.274 0 50 BIAA Nc1cccc(-c2cc(Cl)cc(Cl)c2)c1 95495632 JYYVTJQZCTZZSE-UHFFFAOYSA-N 238.117 4.243 0 50 BIAA Cc1ccc(/C=C/c2cccs2)cc1 5380195 BOEZUVGDVWVKRQ-CMDGGOBGSA-N 200.306 4.227 0 50 BIAA CC(C)(C)[C@H]1CCC[C@H](C(C)(C)C)C1=O 1589898 BTNIGSUBTBPFBN-QWRGUYRKSA-N 210.361 4.064 0 50 BIAA O=C(O)CCCCCCCCc1ccccc1 2575485 URWLWLXGACJYCO-UHFFFAOYSA-N 234.339 4.044 0 50 BIAA in-vitro O=C1c2ccccc2-c2cccc3cccc1c23 3860207 HUKPVYBUJRAUAG-UHFFFAOYSA-N 230.266 4.051 0 50 BIAA biogenic,in-vitro CC(C)n1c2ccccc2c2cc(C=O)ccc21 12401766 SXXXISXCAUYTLT-UHFFFAOYSA-N 237.302 4.188 0 50 BIAA CC(=O)c1ccc(-c2ccc(F)c(C)c2)cc1 38069716 PSGDJOCKBQQNTQ-UHFFFAOYSA-N 228.266 4.004 0 50 BIAA in-vitro c1ccc(Nc2ccc(-c3cccnc3)cc2)cc1 144048636 BXOMRKCAPYLLAC-UHFFFAOYSA-N 246.313 4.492 0 50 BIAA CC1=CC[C@@H]([C@@H]2OC[C@H]3CC=C(C)[C@H]2C3)CC1 2139192 NFUGWSRCZPQFDC-JJXSEGSLSA-N 232.367 4.104 0 50 BIAA biogenic CC(C)COC(=O)Nc1cccc2ccccc12 2888905 VJIJIPVTJUOGEZ-UHFFFAOYSA-N 243.306 4.044 0 50 BIAA CC1(C)C[C@@]23C=C(Cl)[C@@]2(CC=CC3)C1 71785909 OQQKRWNELKKTNI-CHWSQXEVSA-N 208.732 4.266 0 50 BIAA CCCCNc1ccc2cnc(Cl)cc2c1 2325776414 KHRYYUXLCWPIRG-UHFFFAOYSA-N 234.730 4.100 0 50 BIAA Nc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 8699774 IELLSGLWKOTCFM-UHFFFAOYSA-N 238.117 4.243 0 50 BIAA O=C(CCC1CCCCC1)Nc1ccc(F)cc1 187142 BVCXICSGMYCWFX-UHFFFAOYSA-N 249.329 4.125 0 50 BIAA Clc1cccc(-c2cc3ccccc3[nH]2)c1 1519018 JIWIBMGGQWVFFC-UHFFFAOYSA-N 227.694 4.488 0 50 BIAA CCCC[C@@H](CC)C[C@H]1CCCCC1=O 2169937 VZGTUZKVJMOVTC-CHWSQXEVSA-N 210.361 4.352 0 50 BIAA CCCCCC[C@H](C)OC(=S)SC 3075314 JRBNJBTXYRBRLA-VIFPVBQESA-N 220.403 4.010 0 50 BIAA Clc1ccc(-c2csc(Cl)n2)cc1 22126042 RVWSKHMFWGXGQW-UHFFFAOYSA-N 230.119 4.117 0 50 BIAA in-vitro C[C@@H]1CC[C@@H](C)c2c1[nH]c1c(F)cccc21 675076584 PEZKBPIUGLTUEX-RKDXNWHRSA-N 217.287 4.308 0 50 BIAA Cc1ccc(CCc2ccc(C)cc2)cc1 2034878 XCCQFUHBIRHLQT-UHFFFAOYSA-N 210.320 4.089 0 50 BIAA biogenic,in-vitro CC(C)(C)c1ccc(-c2ccccn2)cc1 39365267 RHXQSMVSBYAGQV-UHFFFAOYSA-N 211.308 4.046 0 50 BIAA in-vitro CC[C@H](NCc1ccsc1)c1cccs1 42342358 BUYIVEQMVNKHDR-NSHDSACASA-N 237.393 4.051 0 50 BIAA CCC(CC)c1ccc(Cl)cc1F 669379810 HCSVVLFUTKXKKQ-UHFFFAOYSA-N 200.684 4.383 0 50 BIAA c1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1 186916 KXLJLJJNISGKPN-UHFFFAOYSA-N 244.297 4.383 0 50 BIAA aggregator,biogenic C1CC[C@@H]2[C@H](C1)[C@]21CC12[C@@H]1CCCC[C@H]12 252430830 MYPLXQOKAVQVOZ-NTASLKFISA-N 202.341 4.003 0 50 BIAA Cc1ccc(-c2[nH]c3ccccc3c2C=O)cc1C 3675809 PVIYVHWXJIXQFL-UHFFFAOYSA-N 249.313 4.264 0 50 BIAA in-vitro CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 4253304 KLQBBOAJYBGKHM-UHFFFAOYSA-N 246.693 4.335 0 50 BIAA in-vitro c1ccc2c(c1)C1c3ccccc3C2[C@@H]2CC[C@H]12 71784957 AVTFCNUAUWQNAU-OQSMONGASA-N 232.326 4.304 0 50 BIAA CCCCCC(CCO)CCCCC 114445737 ZRIVEULBLVCCSL-UHFFFAOYSA-N 200.366 4.146 0 50 BIAA c1ccc(-c2cccc(-c3ccccc3)n2)cc1 1038873 PJUOHDQXFNPPRF-UHFFFAOYSA-N 231.298 4.416 0 50 BIAA in-vitro CCCCSC(=O)Nc1cccc(Cl)c1 2161852 NBHJWJOHESILTL-UHFFFAOYSA-N 243.759 4.405 0 50 BIAA CC(C)(C)[Si](C)(C)n1ccc2cc(O)ccc21 196107397 GGYCXABNKBPFHV-UHFFFAOYSA-N 247.414 4.200 0 50 BIAA CCCCc1ccc(NC(=O)C2CCCC2)cc1 2086306 PVNKBSGFSAQDLU-UHFFFAOYSA-N 245.366 4.158 0 50 BIAA C1=C[C@H](Cc2ccccc2)c2ccccc21 2167183 NBHBNYRLTADHQY-OAHLLOKOSA-N 206.288 4.040 0 50 BIAA Clc1ccc2cc(Br)ccc2c1 71256904 NDDRCPBWWONGJR-UHFFFAOYSA-N 241.515 4.256 0 50 BIAA in-vitro CC(=O)c1cccc(-c2ccc(C)c(F)c2)c1 85476988 RIKFHGKTPXMYGD-UHFFFAOYSA-N 228.266 4.004 0 50 BIAA in-vitro Cc1ccc(-c2cc3ccccc3[nH]2)c(C)c1 970379 HWADCEDGVMYCLH-UHFFFAOYSA-N 221.303 4.452 0 50 BIAA in-vitro Cc1cc(-c2cc(F)ccc2F)cs1 675070032 OPLDBZZVWHPVNO-UHFFFAOYSA-N 210.248 4.002 0 50 BIAA CCCCNc1ccc(NCCCC)cc1 5297398 XWHKJSDRWVTJCH-UHFFFAOYSA-N 220.360 4.111 0 50 BIAA c1ccc2oc(-c3nccc4ncccc34)cc2c1 2356150180 PNHXYDXHDGWAGV-UHFFFAOYSA-N 246.269 4.043 0 50 BIAA COc1cc(Cl)c(Cl)c(Cl)c1Cl 409326 FUUHMSUPRUNWRQ-UHFFFAOYSA-N 245.920 4.309 0 50 BIAA C=C(c1ccccc1C)c1ccccc1C 2584497 MUZMRKGPXHDTOF-UHFFFAOYSA-N 208.304 4.365 0 50 BIAA in-vitro CC1(C)[C@@]2(c3ccccc3)N=N[C@]1(C)[C@@H]1CC[C@@H]12 45027788 GYHRZNBLOQTVRQ-CLWVCHIJSA-N 240.350 4.172 0 50 BIAA CC(C)(C)[C@H]1CC[C@](O)(c2ccccc2)CC1 100677052 ZNRSAQUSEPSLQP-AKAXFMLLSA-N 232.367 4.111 0 50 BIAA CC1(C)[C@]2(C)[C@@H]3CC[C@H]3[C@]12c1ccccc1 253592830 ZJXXAOMDVFFYIE-LUYZLQTOSA-N 212.336 4.010 0 50 BIAA CC1=C(/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 4430042 QPYAIIGNPFMEIE-ZDVGBALWSA-N 234.339 4.100 0 50 BIAA Cc1cccc(C(C)C)c1NC(=O)C(C)(C)C 140338 XUFHSDLXHBKELS-UHFFFAOYSA-N 233.355 4.103 0 50 BIAA c1ccc(-c2ccc(-c3ccccc3)[nH]2)cc1 1686759 RJCRXUOYULQDPG-UHFFFAOYSA-N 219.287 4.349 0 50 BIAA in-vitro CCCSC(=O)Nc1ccc(Cl)cc1C 2171793 QVZPPWAOIQHEMW-UHFFFAOYSA-N 243.759 4.324 0 50 BIAA Cc1c(Cl)ccc(Br)c1Cl 63339647 DGAYFCFQKDUHQN-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA CC(C)=CCC/C(C)=C\CNCc1ccco1 5031156 XMTILSZPRSYDMD-ZROIWOOFSA-N 233.355 4.062 0 50 BIAA CC1=CC2c3ccccc3C1c1ccccc12 71786092 CRIXIKOOHQYCJS-UHFFFAOYSA-N 218.299 4.224 0 50 BIAA CC1=CC[C@H](N[C@H](C)c2cc(C)oc2C)CC1 252497638 QLMUXMWVBPOYQT-OCCSQVGLSA-N 233.355 4.046 0 50 BIAA CCCc1ccc(-c2ccsc2C=O)cc1 725272140 MYJHMQBROHDBRQ-UHFFFAOYSA-N 230.332 4.180 0 50 BIAA c1ccc([C@@H]2SC[C@H]3CCCC[C@H]32)cc1 4155406 RVQGXWUCKKXRJV-MCIONIFRSA-N 218.365 4.281 0 50 BIAA CCC1(O)CCCCCCCCCCC1 4582895 LFMXXMJSRXDFMN-UHFFFAOYSA-N 212.377 4.432 0 50 BIAA CCC(=O)N[C@@H](CC)c1ccc([C@H](C)CC)cc1 6699608 JAIIEBZMJHEPPD-DOMZBBRYSA-N 247.382 4.177 0 50 BIAA Cc1ccc(C)c(SCCC(F)(F)F)c1 96024691 MRKUPQZBVWYFHR-UHFFFAOYSA-N 234.286 4.348 0 50 BIAA CCCCc1ccc(NC(=O)C(C)(C)C)cc1 5421487 ZPASUSFSPSBZOS-UHFFFAOYSA-N 233.355 4.014 0 50 BIAA N#C[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 147466917 JEGBIVCKZOIQPW-CQSZACIVSA-N 245.684 4.135 0 50 BIAA Cc1ccc2cc(-c3ccccc3)[nH]c2c1 970381 WHOVJSPCXWJPBL-UHFFFAOYSA-N 207.276 4.143 0 50 BIAA Cc1onc(-c2ccccc2)c1-c1ccccc1 12352313 ZXIRUKJWLADSJS-UHFFFAOYSA-N 235.286 4.317 0 50 BIAA in-vivo CCOc1ccc(Cl)c(Cl)c1Cl 33506178 YWHHNJLWIAEJKT-UHFFFAOYSA-N 225.502 4.046 0 50 BIAA CC(C)(C)[Si](C)(C)n1ccc2ccc(O)cc21 261493528 CVEWBNWNDWOIFR-UHFFFAOYSA-N 247.414 4.200 0 50 BIAA CC(=O)c1sc2ccc(Cl)cc2c1C 162026 FQFYTUVWAHAYMK-UHFFFAOYSA-N 224.712 4.066 0 50 BIAA in-vitro Cc1cc([N+]#N)c2ccccc2c1Br 4776355 FMWWTDHKSJMOCU-UHFFFAOYSA-N 248.103 4.395 0 50 BIAA CO/C=C1/CCCC2=CCC[C@@]3(C)[C@@H](C2)[C@@H]13 104307114 FVRVMRIGSVGIBX-HOJVHOTNSA-N 218.340 4.063 0 50 BIAA CCCCN[C@@H](C)CC[C@H](C)Oc1ccccc1 5028662 PGCLEFQRVCOHAG-GJZGRUSLSA-N 249.398 4.012 0 50 BIAA Clc1cc2c(cc1Cl)Cc1ccccc1C2 400389 CJYWIQALYIEQCU-UHFFFAOYSA-N 249.140 4.488 0 50 BIAA Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 13840578 AFPOYLCQXONCPX-UHFFFAOYSA-N 238.208 4.078 0 50 BIAA in-vivo c1ccc(CSc2nc3ccccc3o2)cc1 432689 CGOXJHMQMPSWCL-UHFFFAOYSA-N 241.315 4.120 0 50 BIAA CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1 1849759 RGZSQWQPBWRIAQ-CABCVRRESA-N 222.372 4.230 0 50 BIAA endogenous,world CCCCCC[C@@H](C)[S@](=O)c1ccccc1 4790273 GJKMCRLLUDLOHL-CZUORRHYSA-N 238.396 4.153 0 50 BIAA CC1=Nc2ccccc2/C1=C/C=C1C=CN(C)C=C1 334156979 OLPXQEGZLREYGL-OVCLIPMQSA-N 248.329 4.075 0 50 BIAA O=C1c2ccccc2-c2c(Cl)cc(Cl)cc21 398862 MIBTVQKTXMCJAB-UHFFFAOYSA-N 249.096 4.205 0 50 BIAA Sc1ccc2oc3ccc(S)cc3c2c1 4322367 LIFURHPURLAPEN-UHFFFAOYSA-N 232.329 4.163 0 50 BIAA CC(C)COc1ccc(Cl)c(Cl)c1 231138350 KOGSUKVDFGOCJA-UHFFFAOYSA-N 219.111 4.028 0 50 BIAA Cc1cc(NC2CCCCC2)nc2ccccc12 268806 WGNXEDUAEMATKI-UHFFFAOYSA-N 240.350 4.288 0 50 BIAA Nc1ccc(SCc2ccc(Cl)cc2)cc1 5571705 QXVCMXMHZFXHSG-UHFFFAOYSA-N 249.766 4.215 0 50 BIAA CCN1CCC[C@H]2CCCC[C@]21c1ccccc1 261361512 CMELFRMCKOTEJM-SJORKVTESA-N 243.394 4.188 0 50 BIAA CC[C@H]1CCCc2c1[nH]c1ccc(F)cc21 675075653 CTFFVAPTFOWLJZ-VIFPVBQESA-N 217.287 4.137 0 50 BIAA c1ccc2c(c1)-c1cccc3c1[C@H]2CCC3 1674632 VMBZUGDYWLFLEU-HNNXBMFYSA-N 206.288 4.135 0 50 BIAA biogenic CC(=O)c1cc2c(cc1C)C(C)(C)[C@H](C)C2(C)C 1229970 VDBHOHJWUDKDRW-LBPRGKRZSA-N 244.378 4.403 0 50 BIAA biogenic,in-vitro CCn1c2ccccc2c2cc(C(C)=O)ccc21 3880608 AAMBQMDRFSEKOF-UHFFFAOYSA-N 237.302 4.017 0 50 BIAA in-vitro CCCCC(CCCC)c1ccnc(N)c1 4716454 CZBMURBNJQQQDC-UHFFFAOYSA-N 220.360 4.128 0 50 BIAA NCC1(c2cccc3ccccc23)CCCCC1 11885008 XWHBDOLRNWCIGO-UHFFFAOYSA-N 239.362 4.000 0 50 BIAA Cc1ccc(Oc2ccc(N)cc2Cl)cc1C 14630068 BMCARPLEMPBICF-UHFFFAOYSA-N 247.725 4.331 0 50 BIAA CC(C)c1cc(Br)ccc1Cl 65356379 XJPCNKJPZYPGSP-UHFFFAOYSA-N 233.536 4.226 0 50 BIAA CCC[C@H]1CC[C@H](c2ccc(O)cc2)CC1 245204369 AHAZEMSUUYFDMM-JOCQHMNTSA-N 218.340 4.466 0 50 BIAA CC(C)(C)c1cc(C(C)(C)C)nc(C(C)(C)C)n1 404126 VYWSYEDVFVGRGG-UHFFFAOYSA-N 248.414 4.369 0 50 BIAA CC(C)CCCCCCC/C=C\C(=O)O 43772641 SNTXNGAQYNSTHI-LUAWRHEFSA-N 212.333 4.014 0 50 BIAA in-vitro CCCc1ccc(C(F)(F)C(F)(F)F)cc1 91675822 OMWVMLZLLHLICL-UHFFFAOYSA-N 238.199 4.293 0 50 BIAA CCCC1CCC(c2ccc(O)cc2)CC1 1506910 AHAZEMSUUYFDMM-UHFFFAOYSA-N 218.340 4.466 0 50 BIAA c1ccc2c(Oc3ccncc3)cccc2c1 71773178 NXFJPIDJXPXKMZ-UHFFFAOYSA-N 221.259 4.027 0 50 BIAA Fc1ccc(Oc2ccc(Cl)cc2)cc1 138771420 LGVLYNMZQTZTQI-UHFFFAOYSA-N 222.646 4.271 0 50 BIAA CC(C)Cc1ccc(-c2ccc(N)cc2)cc1 38069287 VMGPHQMQFBIYDE-UHFFFAOYSA-N 225.335 4.134 0 50 BIAA CCCc1ccc(-c2ccccc2)c(F)c1 63763091 WZEONZUXPIIMIA-UHFFFAOYSA-N 214.283 4.445 0 50 BIAA CC(C)c1ccccc1NC(=O)c1ccccc1 128489 LWNRYWRKZPBSLL-UHFFFAOYSA-N 239.318 4.062 0 50 BIAA Cc1cc(OCc2ccccc2)ccc1Cl 60273716 FKKWFONTHNNOGS-UHFFFAOYSA-N 232.710 4.227 0 50 BIAA Cc1ccccc1-c1ccc(C(=O)O)c(Cl)c1 65349458 GULHBLXAMZMSBB-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro O=C1c2ccccc2-c2c1ccc1ccccc21 2558833 USYWCEDYVLPNHH-UHFFFAOYSA-N 230.266 4.051 0 50 BIAA in-vitro CC(C)(C)CC(=O)Nc1ccc2ccccc2c1 312099 RPPHIFBSHMFTNW-UHFFFAOYSA-N 241.334 4.215 0 50 BIAA Cc1cc(Cl)cc(Cl)c1Br 71792237 FCVKDHNEVDHIQP-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA Cc1cc(C(C)(C)CC(C)(C)C)ccc1O 1693903 DYKCNMUCTREDMF-UHFFFAOYSA-N 220.356 4.414 0 50 BIAA CC(C)[C@H]1CC[C@@H](C)C=C1[Si](C)(C)C 169827484 BCVBHZODXNIAEP-VXGBXAGGSA-N 210.437 4.492 0 50 BIAA Clc1ccc(Cl)c2c(Cl)ccnc12 32099379 YHGCMJPZRPMARL-UHFFFAOYSA-N 232.497 4.195 0 50 BIAA O=Cc1cc(-c2ccccc2)[nH]c1-c1ccccc1 442462 IWYHVTRFSJPFOF-UHFFFAOYSA-N 247.297 4.161 0 50 BIAA CC(C)C1=C[C@@](C)(C[C@H](O)c2ccccc2)CC1 43762255 JOWFAHVKZHOUNK-IRXDYDNUSA-N 244.378 4.493 0 50 BIAA CCCCOc1ccc(OCCCC)cc1 1641138 ZROGCHDPRZRKTI-UHFFFAOYSA-N 222.328 4.044 0 50 BIAA CCCC/C=C\CCCCCCOC(C)=O 4543853 MUZGQHWTRUVFLG-SREVYHEPSA-N 226.360 4.246 0 50 BIAA in-vitro CC1=CC=C/C(=C/C=C2\C=Nc3ccccc32)N1C 334157080 BXTRGRUSZNGIFN-AIWUCEOPSA-N 248.329 4.075 0 50 BIAA CC(=O)c1cc(-c2ccc(Cl)cc2)oc1C 113383 AOCVLRAZYZGWMS-UHFFFAOYSA-N 234.682 4.111 0 50 BIAA CCCSc1nc(C)c2cc(C)cc(C)c2n1 2200088 HZNVZJAXJQAVCE-UHFFFAOYSA-N 246.379 4.057 0 50 BIAA CC(C)CSc1cccc(Cl)c1 261493555 DMLQGCBGLYHGLU-UHFFFAOYSA-N 200.734 4.088 0 50 BIAA c1ccc2oc(-c3ccnc4ccccc34)nc2c1 127676 ZWDKCUBLTZCXCX-UHFFFAOYSA-N 246.269 4.043 0 50 BIAA Cc1c(C)c(Cl)c(C)c(Cl)c1C 391556 FBIUCORIDFYNQN-UHFFFAOYSA-N 203.112 4.227 0 50 BIAA Clc1ccc2c(c1)Cc1ccccc1S2 1685277 HRJYGQAACVZSEO-UHFFFAOYSA-N 232.735 4.395 0 50 BIAA CCCCc1ccc(NC(=O)C(CC)CC)cc1 2086266 XHBYGHABDSXELA-UHFFFAOYSA-N 247.382 4.404 0 50 BIAA Clc1ccc2noc(-c3ccccc3)c2c1 160350 MUHJZJKVEQASGY-UHFFFAOYSA-N 229.666 4.148 0 50 BIAA biogenic,in-vitro Cc1cccc(NC(=O)OC2CCCCC2)c1C 396641 MICZHHBBBFNQIK-UHFFFAOYSA-N 247.338 4.185 0 50 BIAA C[C@H]1[C@H](C)CCC[C@H]1Nc1nc2ccccc2o1 242389704 ZZSAEVPJQASIEZ-GRYCIOLGSA-N 244.338 4.064 0 50 BIAA C[C@@H](CC1CCC1)Nc1cccc2cc[nH]c12 681399079 MPBGOKDBXSUNNR-NSHDSACASA-N 228.339 4.159 0 50 BIAA Cc1ccc(C)c2c1CC[C@@]13C=C[C@]21CC=CC3 101037665 DHXSFJCDEYWUKA-ZWKOTPCHSA-N 236.358 4.394 0 50 BIAA c1ccc(Cc2ncccc2-c2ccccc2)cc1 33605569 VAXDNHLGUWFZSI-UHFFFAOYSA-N 245.325 4.339 0 50 BIAA CCCOc1c(Cl)cc(Cl)cc1Cl 196364899 CUPUGQUBGFTFAB-UHFFFAOYSA-N 239.529 4.436 0 50 BIAA Cc1nc2ccccc2n1C/C=C/c1ccccc1 462680 ASNMRXAYAVNIHS-JXMROGBWSA-N 248.329 4.058 0 50 BIAA C[C@H]1C[C@H](c2ccccc2)c2ccccc21 2033955 JHIDJKSBZPNVKZ-BLLLJJGKSA-N 208.304 4.326 0 50 BIAA Fc1cc(Cl)ccc1-c1ccccc1 72194436 PSNGWQFGVRISIB-UHFFFAOYSA-N 206.647 4.146 0 50 BIAA CCCCCC[C@@H]1OC[C@H](c2ccccc2)O1 1677048 KTOWLVSBAQAKPG-HUUCEWRRSA-N 234.339 4.071 0 50 BIAA Cc1ccccc1NC(=O)O[C@@H]1CCCC[C@H]1C 395312 OLDLFKXPIKHUON-TZMCWYRMSA-N 247.338 4.122 0 50 BIAA Fc1ccc(CSc2ccccc2)cc1 2168459 HAKNESVFKIESDD-UHFFFAOYSA-N 218.296 4.118 0 50 BIAA Brc1cccc(Cc2ccccc2)c1 71774346 KMBNQIVUWJLMIN-UHFFFAOYSA-N 247.135 4.040 0 50 BIAA C[C@@H]1C[C@@H](C(C)(C)C)C(=O)[C@@H](C(C)(C)C)C1 242548219 LDPDMUPXRDWOPE-CNDDSTCGSA-N 224.388 4.310 0 50 BIAA C1=C[C@]23CCCC[C@@]12CCc1ccccc13 101037078 HGCRANFVUNZHFU-CVEARBPZSA-N 210.320 4.001 0 50 BIAA Fc1cc(Cl)c(Cl)cc1C(F)F 263624670 SMTBVPLBNBEAIS-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA CCCOC(c1ccccc1)c1ccccc1 2167695 RYBNGIBEGIRICU-UHFFFAOYSA-N 226.319 4.203 0 50 BIAA CCCSc1cc(Cl)ccc1Cl 96024767 QLNLFLFZAAKVTH-UHFFFAOYSA-N 221.152 4.496 0 50 BIAA CC(C)(C)c1ccc(Cl)c(Br)c1 63339624 ZMPAAERDSQBWMM-UHFFFAOYSA-N 247.563 4.400 0 50 BIAA Cc1ccc(S[C@@H]2C[C@H]3CC[C@H]2C3)cc1 100821911 GKSINZIJUQNPOG-SGMGOOAPSA-N 218.365 4.276 0 50 BIAA CCCC[C@H](CC)CCCC[C@@H](C)CO 2171316 GWLGHNGTPVNKTG-KGLIPLIRSA-N 214.393 4.392 0 50 BIAA CCOc1ccc(-c2ccc(O)cc2)c(Cl)c1 65340120 ANKIOAYESUDKNX-UHFFFAOYSA-N 248.709 4.111 0 50 BIAA CCCc1ccc(-c2cccc(F)c2C=O)cc1 395208955 IIKCYVDERDOYCP-UHFFFAOYSA-N 242.293 4.258 0 50 BIAA CC(C)c1ccc2c(c1N)[C@@H](C)CC2(C)C 669375316 WUXPILZYZHLJOT-JTQLQIEISA-N 217.356 4.177 0 50 BIAA c1ccc2c(c1)-c1cccc3c1[C@@H]2CCC3 2507829 VMBZUGDYWLFLEU-OAHLLOKOSA-N 206.288 4.135 0 50 BIAA biogenic COc1ccc(OC)c2c1[C@H]1CC[C@H]2C1=C(C)C 100940758 ZYHCGEIBMBRTPC-QWRGUYRKSA-N 244.334 4.015 0 50 BIAA Fc1cc(Cl)c(C(F)(F)F)c(Cl)c1 263623836 LDFIIGQPVHNLOQ-UHFFFAOYSA-N 232.991 4.151 0 50 BIAA CC[C@@H](C)c1ccc(NC(=O)CC(C)C)cc1 373252 DKEWPDLERBYLFD-GFCCVEGCSA-N 233.355 4.185 0 50 BIAA C[C@]12C[C@H]1C2(c1ccccc1)c1ccccc1 71785538 OLHYIBROAZYOOC-CVEARBPZSA-N 220.315 4.013 0 50 BIAA Cc1cc(C(=O)c2ccccc2)c2[nH]cc(C)c2c1 440736 LHMDRSDHUDETSV-UHFFFAOYSA-N 249.313 4.016 0 50 BIAA C[C@H](CC(=O)c1ccccc1)c1ccccc1 978796 GIVFXLVPKFXTCU-CYBMUJFWSA-N 224.303 4.063 0 50 BIAA in-vitro Cc1cc(Cl)c(C(F)F)c(Cl)c1 263623372 GVKMLJXQNKCAJP-UHFFFAOYSA-N 211.038 4.239 0 50 BIAA Cc1ccccc1Sc1ccccc1 2558912 KXCVWFIROSGRRF-UHFFFAOYSA-N 200.306 4.146 0 50 BIAA in-vitro O[C@H]1C=C2CCCCCCCCC[C@@]3(C=C[C@@H]13)C2 45072146 TZFDNBZBBGXTOR-YESZJQIVSA-N 246.394 4.374 0 50 BIAA COc1ccccc1NCC(C)(C)CC=C(C)C 301367 IDPVYCZXPXQHFO-UHFFFAOYSA-N 247.382 4.490 0 50 BIAA Cc1cccc(NC(=O)O[C@H]2CCCC[C@H]2C)c1 397311 IRXGFSJOTYGZAS-OCCSQVGLSA-N 247.338 4.122 0 50 BIAA CCCCN(CCCC)c1cccc(OC)c1 2173492 BHRRIXUIPSCYJA-UHFFFAOYSA-N 235.371 4.102 0 50 BIAA Cc1ccc(Cl)cc1OCc1ccccc1 84082828 BNTLJHWCFJVZAZ-UHFFFAOYSA-N 232.710 4.227 0 50 BIAA CC1=CC[C@H]([C@@H]2OC[C@H]3CC=C(C)[C@H]2C3)CC1 101138260 NFUGWSRCZPQFDC-JONQDZQNSA-N 232.367 4.104 0 50 BIAA CC[C@]1(C)[C@]2(C)[C@@H]3CC[C@H]3[C@]21c1ccccc1 252007487 PTZXKJVXMGQINX-MTSZKFMLSA-N 226.363 4.400 0 50 BIAA CCCCCCOc1ccc(Cl)cc1 1676336 NHRQHXRDQZDFIO-UHFFFAOYSA-N 212.720 4.299 0 50 BIAA CC(C)(CNCc1ccccc1)C1=CCCCC1 408525463 XEUZEMIHRGGXEL-UHFFFAOYSA-N 243.394 4.303 0 50 BIAA C[Si](C)(C)CCSCc1ccc(F)cc1 725245440 IITPNZAEZZACQK-UHFFFAOYSA-N 242.435 4.397 0 50 BIAA Cc1cccc(Cl)c1NC(=O)SC(C)C 398064 BWYUAHHUTYFYFZ-UHFFFAOYSA-N 243.759 4.322 0 50 BIAA CC(C)(C)c1ccc([C@@H](O)c2ccccc2)cc1 4242211 RIXWZJSPMCRTGU-INIZCTEOSA-N 240.346 4.066 0 50 BIAA Cc1ccc(Nc2cc(C)cc(C)c2N)c(C)c1 670426966 YIEZPUMISLTUKI-UHFFFAOYSA-N 240.350 4.246 0 50 BIAA Cc1ccc(C2(C)SCCCS2)cc1 392641 GMUTWUYSTCTPRO-UHFFFAOYSA-N 224.394 4.038 0 50 BIAA CC(=O)Oc1cc(C(C)(C)C)ccc1C(C)(C)C 45068987 SBFQAUJNCUTDJK-UHFFFAOYSA-N 248.366 4.207 0 50 BIAA CC(C)[C@]1(C)[C]2[CH][CH][CH][C]2[C@H]2C[C@H]1C2(C)C 257356233 GYAVKGRIQPNDEX-IJEWVQPXSA-N 215.360 4.100 0 50 BIAA c1ccc(Cc2ccc3ccccc3c2)cc1 1680759 JASHTKAXQWIZGF-UHFFFAOYSA-N 218.299 4.431 0 50 BIAA Cc1cc(C)cc([C@H](C)c2ccccc2)c1 2167571 LVUFHDXEVLCSII-CQSZACIVSA-N 210.320 4.455 0 50 BIAA CCCCc1ccc(Cl)c(Br)c1 65356426 GUCACDHBTJLVNU-UHFFFAOYSA-N 247.563 4.445 0 50 BIAA CCCCSc1ncc(-c2ccccc2)cn1 670420808 DAGVMKRWAICHEG-UHFFFAOYSA-N 244.363 4.036 0 50 BIAA CC[C@@H]1CCCc2c1[nH]c1ccc(F)cc21 675075649 CTFFVAPTFOWLJZ-SECBINFHSA-N 217.287 4.137 0 50 BIAA Nc1csc(C(F)(F)F)c1-c1ccccc1 108898 KBIPYEXWOYDDDL-UHFFFAOYSA-N 243.253 4.016 0 50 BIAA Clc1ccc2c(Cl)cc(Cl)nc2c1 1718723 NIESTINBJGQKPB-UHFFFAOYSA-N 232.497 4.195 0 50 BIAA Cc1cc(C)c(CNc2ccccc2)c(C)c1 3080597 QGCOCIOWGUIHMH-UHFFFAOYSA-N 225.335 4.224 0 50 BIAA CCOc1ccc(CNc2cccc(C)c2)cc1 355114 CYOCZKCWKOPGCA-UHFFFAOYSA-N 241.334 4.006 0 50 BIAA Brc1ccccc1-c1ccccc1 1694408 KTADSLDAUJLZGL-UHFFFAOYSA-N 233.108 4.116 0 50 BIAA Cc1ccc(NC(=O)CCC2CCCC2)c(C)c1 376408 JEKNOGZITCJIGK-UHFFFAOYSA-N 245.366 4.212 0 50 BIAA CC(C)CSc1cccc(Br)c1 40456679 YMZQKZSYYUVQLE-UHFFFAOYSA-N 245.185 4.197 0 50 BIAA in-vitro Cc1ccccc1CNc1ccc2cnccc2c1 1875268837 GVEBXWLGWAFRFZ-UHFFFAOYSA-N 248.329 4.155 0 50 BIAA CCCCCCC(O)CCCCCC 1606049 KWUWHKRBPALTGJ-UHFFFAOYSA-N 200.366 4.288 0 50 BIAA biogenic,in-vitro C=Cc1ccc2c3ccccc3n(CC)c2c1 25758516 QDZXSLUJYIHQDN-UHFFFAOYSA-N 221.303 4.457 0 50 BIAA c1ccc(CNc2ccc3ccccc3c2)cc1 2516946 KBOITYDYBXNTMF-UHFFFAOYSA-N 233.314 4.452 0 50 BIAA in-vitro COc1cc(C)c(Nc2ccccc2)c(C)c1 3098270 CEKITJDDRGSCSF-UHFFFAOYSA-N 227.307 4.056 0 50 BIAA Cc1cc(C)cc([C@@H](O)c2cccc(Cl)c2)c1 4242426 MAXIRQJQZNTOSP-HNNXBMFYSA-N 246.737 4.039 0 50 BIAA CCCCOc1c(F)cc(Cl)cc1Cl 261493833 KEGQKNVXVFCHLV-UHFFFAOYSA-N 237.101 4.311 0 50 BIAA Cc1cc(-c2ccc(C)c(F)c2)cs1 669384736 DAQXQZZJECGFOO-UHFFFAOYSA-N 206.285 4.171 0 50 BIAA Fc1cccc2c(Nc3ccccc3)ccnc12 32501654 NIIBPBJFOWUIOY-UHFFFAOYSA-N 238.265 4.118 0 50 BIAA C[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 238426374 BJZMMIXFCRXWOU-MRVPVSSYSA-N 219.715 4.261 0 50 BIAA S=C(Nc1ccc(Cl)cc1)c1ccccc1 330095 QTQYTNZDYLXLPM-UHFFFAOYSA-N 247.750 4.128 0 50 BIAA C[C@@H]1[C@H]2C[C@@H](C[C@H]2c2ccccc2O)C1(C)C 239403022 RJZHQMOKFMOSQY-WVWOOGAGSA-N 230.351 4.178 0 50 BIAA biogenic C[C@@H](NC1CCCC1)c1cc2ccccc2o1 19883650 JHRWDISKRNAPNZ-LLVKDONJSA-N 229.323 4.026 0 50 BIAA CC1(C)C[C@@]23C=C(Cl)[C@]2(CC=CC3)C1 104952563 OQQKRWNELKKTNI-OLZOCXBDSA-N 208.732 4.266 0 50 BIAA C[C@H](CC1CCC1)Nc1cccc2cc[nH]c12 681399067 MPBGOKDBXSUNNR-LLVKDONJSA-N 228.339 4.159 0 50 BIAA Fc1ccc(-c2cnc3cccc(F)c3c2)cc1 1239477290 UDWXUWBIRLJKEQ-UHFFFAOYSA-N 241.240 4.180 0 50 BIAA c1ccc([C@H]2CCCC[C@@H]2N2CCCCC2)cc1 33646820 YURAYUDSMXHYMT-SJORKVTESA-N 243.394 4.199 0 50 BIAA ClC(Cl)=Cc1cc(-c2ccccc2)on1 47831 UHKQVZNOJCRPQW-UHFFFAOYSA-N 240.089 4.118 0 50 BIAA CC(C)(C)OC(=O)Nc1cc2ccccc2s1 39416108 CNFLHJOYSZBEEL-UHFFFAOYSA-N 249.335 4.248 0 50 BIAA in-vitro CCC[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@@H]21 239377534 OBNQXLKCOCUQDR-XUWVNRHRSA-N 234.383 4.471 0 50 BIAA biogenic C[C@H](NCc1ccccc1)C12CCC(CC1)CC2 408525936 SDUMQRGCLNQHIH-UQPPLGOBSA-N 243.394 4.135 0 50 BIAA CC(C)(C)Sc1c(Cl)cccc1C=O 139099143 HGTGAKPEVRNVIN-UHFFFAOYSA-N 228.744 4.043 0 50 BIAA CCC(C)(C)C(=O)Nc1ccccc1C(C)C 30643 FIJVOQSHBNXKTA-UHFFFAOYSA-N 233.355 4.185 0 50 BIAA CSc1ccc(CN2CCCCCCC2)cc1 6661098 RNYOBXNHTLVWQI-UHFFFAOYSA-N 249.423 4.175 0 50 BIAA c1ccc2c(c1)-c1cccc3cccc-2c13 8585874 GVEPBJHOBDJJJI-UHFFFAOYSA-N 202.256 4.487 0 50 BIAA biogenic,in-vitro CC(C)c1cccc(C(C)C)c1-n1ccnc1 32936460 OWSXDWUAPKBLOI-UHFFFAOYSA-N 228.339 4.119 0 50 BIAA in-vitro Cc1ccc(S/C=C/C(F)(F)F)cc1 71791095 XUOIOTQFOOCXAQ-VOTSOKGWSA-N 218.243 4.163 0 50 BIAA FC(F)c1cc(C(F)(F)F)ccc1Cl 66323216 LOJJRQOHAPHBJX-UHFFFAOYSA-N 230.563 4.296 0 50 BIAA in-vitro C1=C\c2ccc(cc2)CCc2ccc(cc2)CC/1 71782868 NAXXEIVXYPINKN-IWQZZHSRSA-N 234.342 4.431 0 50 BIAA Fc1ccc2c(c1)Sc1ccccc1N2 100294845 PNDZYFUALQXWOY-UHFFFAOYSA-N 217.268 4.034 0 50 BIAA Fc1cc(Cl)ccc1-c1ccsc1 669379592 GKZVHRBCQDDASM-UHFFFAOYSA-N 212.676 4.208 0 50 BIAA Cc1ccc(Nc2nc(C3CC3)cs2)cc1 108757 JTILLJJRJYGQQA-UHFFFAOYSA-N 230.336 4.073 0 50 BIAA C[C@@H](N[C@H](C)c1ccccc1)c1ccccc1 1729683 NXLACVVNHYIYJN-ZIAGYGMSSA-N 225.335 4.098 0 50 BIAA biogenic,in-vitro CCCCC1(N2CCCCC2)CCCCC1 3634763 UVOCTPSBTXSDGC-UHFFFAOYSA-N 223.404 4.365 0 50 BIAA Cc1ccc(Nc2ccnc3ccccc23)cc1 5588733 SROJXUIEUGMDRM-UHFFFAOYSA-N 234.302 4.287 0 50 BIAA Fc1cc(Cl)cc(Cl)c1OC(F)(F)F 263623062 DJDLVBMUUAWHRL-UHFFFAOYSA-N 248.990 4.031 0 50 BIAA Brc1cccc(SC2CCC2)c1 40456675 LTCYNLBUEQSIOW-UHFFFAOYSA-N 243.169 4.094 0 50 BIAA in-vitro C/C(=C\c1ccco1)c1nc2ccc(C)cc2[nH]1 55118814 DQPPQLYOYIRECB-PKNBQFBNSA-N 238.290 4.025 0 50 BIAA CCCCN(CCCC)c1ccccc1 1850961 FZPXKEPZZOEPGX-UHFFFAOYSA-N 205.345 4.093 0 50 BIAA CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1 2029332 KXGYBSNVFXBPNO-UHFFFAOYSA-N 239.746 4.105 0 50 BIAA in-vitro CCCCc1cccc(-c2ccccc2)n1 3107431 DSCUZYVYDVDBTP-UHFFFAOYSA-N 211.308 4.091 0 50 BIAA in-vitro Oc1ccccc1-c1ccc(C(F)(F)F)cc1 16948315 ROYWNPVVVXHAHT-UHFFFAOYSA-N 238.208 4.078 0 50 BIAA in-vitro CC(C)=CCC[C@@H](C)[C@@H]1C=C[C@@](C)(O)CC1 71786119 VVCHIOKYQRUBED-RBSFLKMASA-N 222.372 4.086 0 50 BIAA CC[C@@H](C)c1cc(C(=O)C(C)(C)C)ccc1O 129729970 FPQBOIUFPLTFEY-SNVBAGLBSA-N 234.339 4.135 0 50 BIAA CC1(C)CCC=C(c2ccsc2C(=O)O)C1 725246273 SYMOCOAZPDUTQA-UHFFFAOYSA-N 236.336 4.040 0 50 BIAA Cc1ccc(CNc2ccc(Cl)cc2)cc1 410240 NEBOTWDYNFJHNQ-UHFFFAOYSA-N 231.726 4.261 0 50 BIAA CCCC[C@H](CC)CC[C@@H](O)CC(C)C 1690335 JKKBSZCOVNFRCQ-UONOGXRCSA-N 214.393 4.390 0 50 BIAA Cc1csc(=S)n1-c1ccc(Cl)cc1 1759682 LDTWIYPVOUYRNT-UHFFFAOYSA-N 241.768 4.230 0 50 BIAA Nc1ccc(-c2cccc3ccccc23)cc1 2529012 OGHOZWNRKYYYHY-UHFFFAOYSA-N 219.287 4.089 0 50 BIAA Fc1ccc(Cl)c(C(F)(F)F)c1Cl 263623288 GFZBMMIJVALWOF-UHFFFAOYSA-N 232.991 4.151 0 50 BIAA Cc1cc(Cl)c(Cl)c(C(F)F)c1 263623666 JMMRERZMWZKYND-UHFFFAOYSA-N 211.038 4.239 0 50 BIAA CC(C)CCn1c(CC(C)C)nc2ccccc21 452130 YTUAPPQVZXPPSE-UHFFFAOYSA-N 244.382 4.281 0 50 BIAA CC(C)CCC[C@H](C)NC(=O)Nc1ccccc1 6023162 MUNJCZHQMBBWTB-ZDUSSCGKSA-N 248.370 4.023 0 50 BIAA Cc1cccc(Nc2nc3c(s2)CCCC3)c1 281618 ROPKWTXXAWVJOY-UHFFFAOYSA-N 244.363 4.074 0 50 BIAA C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2545387 LFICVUCVPKKPFF-UHFFFAOYSA-N 240.146 4.367 0 50 BIAA COc1ccc2c(c1)C(C)(C)c1ccccc1-2 202133446 ZWBHUKZFZLEKKA-UHFFFAOYSA-N 224.303 4.002 0 50 BIAA Brc1ccccc1Cc1ccccc1 2031115 DLCYFIIONMLNAJ-UHFFFAOYSA-N 247.135 4.040 0 50 BIAA in-vitro CCCCC/C(=C/c1ccccc1)COC(C)=O 2165898 CMJSVJIGLBDCME-VBKFSLOCSA-N 246.350 4.213 0 50 BIAA endogenous,in-man c1ccc2c(c1)C1c3ccccc3C2[C@@H]2CC[C@@H]12 3127994 AVTFCNUAUWQNAU-MRLCAUJQSA-N 232.326 4.304 0 50 BIAA Fc1cccc(OCc2ccccc2)c1Cl 261494049 OOXYXCFRXYCOMM-UHFFFAOYSA-N 236.673 4.058 0 50 BIAA Cc1ccc(NP(C(C)C)C(C)(C)C)nc1 270632 OXGRMDNCPSNANW-UHFFFAOYSA-N 238.315 4.406 0 50 BIAA CCn1c2ccccc2c2cc(Cl)ccc21 2173242 MUFKWEXXRXIVKR-UHFFFAOYSA-N 229.710 4.468 0 50 BIAA Oc1cccc(-c2ccc(C(F)(F)F)cc2)c1 16946993 ADMXVFQXBMAXJX-UHFFFAOYSA-N 238.208 4.078 0 50 BIAA in-vitro FC(F)c1ccc(Cl)c(Br)c1 79387272 AUSXSEUWVKBNCN-UHFFFAOYSA-N 241.462 4.040 0 50 BIAA c1ccc2[nH]c(Cc3c[nH]c4ccccc34)cc2c1 85217582 SHXKYUYEFDONQC-UHFFFAOYSA-N 246.313 4.240 0 50 BIAA in-vitro CC(C)(C)c1cc(Br)ccc1Cl 71254429 FCQJUINLBFDQPV-UHFFFAOYSA-N 247.563 4.400 0 50 BIAA Clc1ccc(-c2cc3ccccn3c2)cc1 245571 JUFKIZACGBFMPH-UHFFFAOYSA-N 227.694 4.260 0 50 BIAA biogenic Cc1ccc2c(c1)C(C)(C)CCC2(C)C 2570684 AISXBZVAYNUAKB-UHFFFAOYSA-N 202.341 4.344 0 50 BIAA in-vitro Oc1ccc([C@H]2C=CCC2)cc1[C@@H]1C=CCC1 1699281 YXDQGDRZWGIFLJ-QWHCGFSZSA-N 226.319 4.259 0 50 BIAA ClC1(Cl)c2ccccc2-c2ccccc21 1703098 LSTBDYVWQHHYHU-UHFFFAOYSA-N 235.113 4.346 0 50 BIAA Nc1ccccc1SCc1cccc(Cl)c1 8435809 NCSIZOAAADJMMH-UHFFFAOYSA-N 249.766 4.215 0 50 BIAA in-vitro CSc1cc(C)c(Cl)cc1Cl 200019951 IQNJQEYXPMHJFD-UHFFFAOYSA-N 207.125 4.024 0 50 BIAA CO[C@H](C)c1cccc(-c2sc(C)nc2C)c1 426444585 MCWAJSYSYNDQLN-SNVBAGLBSA-N 247.363 4.134 0 50 BIAA c1ccc(/N=P/Nc2ccccc2)cc1 12494754 ZZRVACZASGFDFG-UHFFFAOYSA-N 214.208 4.475 0 50 BIAA FC(F)(Cl)[C@](F)(Cl)C1CCCCC1 64220315 NTMQOCVGFBDYTB-ZETCQYMHSA-N 235.076 4.303 0 50 BIAA CCc1ccccc1NC(=O)CCC1CCCC1 473325 BGZDGEMHXDKOTD-UHFFFAOYSA-N 245.366 4.158 0 50 BIAA Cc1cc2c(cc1[C@H](C)O)C(C)(C)CCC2(C)C 3122376 XNMMWZBUYZDJOL-LBPRGKRZSA-N 246.394 4.397 0 50 BIAA CCCCCc1c[nH]cc1C(=O)CCCC 2519462 CMABKCZRVUMECM-UHFFFAOYSA-N 221.344 4.120 0 50 BIAA Cc1cc(Cl)c2cc(Cl)cc(C)c2n1 2564320 CPJUQQYVCLNEHM-UHFFFAOYSA-N 226.106 4.158 0 50 BIAA in-vitro CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C 8234283 IRAQOCYXUMOFCW-OSFYFWSMSA-N 204.357 4.415 0 50 BIAA biogenic,in-man Cc1cccc(C)c1C(=O)c1c(C)cccc1C 2559790 ITIDCQRFFRKNNH-UHFFFAOYSA-N 238.330 4.151 0 50 BIAA in-vitro Clc1nnc(-c2cccs2)c2ccccc12 730570 RFNMBLLFIISECZ-UHFFFAOYSA-N 246.722 4.012 0 50 BIAA O=C(CC/C=C/c1ccccc1)c1ccccc1 2154878 FZVGNXFZRZIAKO-YRNVUSSQSA-N 236.314 4.363 0 50 BIAA CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C 3881431 IKTHMQYJOWTSJO-UHFFFAOYSA-N 244.378 4.411 0 50 BIAA endogenous,in-man Fc1c(Cl)ccc(Cl)c1C(F)F 263622809 BCBWOCULBNNNEG-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA CCN1CCCc2ccc(-c3ccccc3)cc21 1525647890 UWIPZZXJTUWMAC-UHFFFAOYSA-N 237.346 4.126 0 50 BIAA Cc1ccc(C)c(-c2nc(C)nc3ccccc23)c1 426582926 XLDWJVHMGVZQQC-UHFFFAOYSA-N 248.329 4.222 0 50 BIAA CCCC[C@H](CC)[C@H]1O[C@@H](C)CC(C)(C)O1 13563785 RNNZTHKVAQBLJZ-AVGNSLFASA-N 228.376 4.133 0 50 BIAA Fc1ccc(Oc2ccccc2Cl)cc1 142401548 XLPMBWRLVWWRHZ-UHFFFAOYSA-N 222.646 4.271 0 50 BIAA CCC(=O)N[C@H](CC)c1ccc([C@@H](C)CC)cc1 6699607 JAIIEBZMJHEPPD-SWLSCSKDSA-N 247.382 4.177 0 50 BIAA Cc1ccc2[nH]c3c(c2c1)CCOc1ccccc1-3 211287 XJRRKEHTZWRKGF-UHFFFAOYSA-N 249.313 4.078 0 50 BIAA biogenic COc1ccc(C)cc1-c1cc2ccccc2[nH]1 1519054 IIKGIENOMFAECG-UHFFFAOYSA-N 237.302 4.152 0 50 BIAA CC1=CC[C@H]([C@H]2OC[C@H]3CC=C(C)[C@H]2C3)CC1 2139196 NFUGWSRCZPQFDC-CAOSSQGBSA-N 232.367 4.104 0 50 BIAA biogenic Cc1cc(Cl)ccc1OCc1ccccc1 140981616 TXNWERIEJVSHIC-UHFFFAOYSA-N 232.710 4.227 0 50 BIAA Cc1ccc2nc(-c3ccccc3)ccc2c1 8382283 NMZURKQNORVXSV-UHFFFAOYSA-N 219.287 4.210 0 50 BIAA biogenic c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1 187911 VFTRKSBEFQDZKX-UHFFFAOYSA-N 246.313 4.240 0 50 BIAA biogenic,investigational CC(C)(C)P(c1ccccc1)C(C)(C)C 1765039 XOJNEFQLMRCOMS-UHFFFAOYSA-N 222.312 4.391 0 50 BIAA in-vitro CCN1CCC[C@H]2CCCC[C@@]21c1ccccc1 96026716 CMELFRMCKOTEJM-IAGOWNOFSA-N 243.394 4.188 0 50 BIAA CCCCCC[C@H](C)[S@](=O)c1ccccc1 4795005 GJKMCRLLUDLOHL-XJKSGUPXSA-N 238.396 4.153 0 50 BIAA Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 49949708 RFQXTZGKFOTWFL-UHFFFAOYSA-N 226.363 4.463 0 50 BIAA in-vitro Oc1ccc(Nc2cccc3ccccc23)cc1 59229714 XEUAVDZECNNQIO-UHFFFAOYSA-N 235.286 4.289 0 50 BIAA Cc1ccsc1-c1cccc2cccnc12 1875321524 LMXYKXFADZDSLH-UHFFFAOYSA-N 225.316 4.272 0 50 BIAA FC(F)(F)c1ccc(Cl)c(C(F)(F)F)c1 2382358 XIVDTLKMHDHQCB-UHFFFAOYSA-N 248.553 4.378 0 50 BIAA CC(C)(C)C1CCC(Cc2ccncc2)CC1 15782008 VZCDLDGIWFGGGW-UHFFFAOYSA-N 231.383 4.477 0 50 BIAA Clc1ccccc1Nc1ccccc1 21995848 CASDLXCHUTYPAO-UHFFFAOYSA-N 203.672 4.084 0 50 BIAA in-vitro CC(C)c1nc(Cl)c(C(C)C)nc1Cl 138851436 VIWJCQOQXHXBMS-UHFFFAOYSA-N 233.142 4.030 0 50 BIAA Fc1c(Cl)cc(OC(F)(F)F)cc1Cl 147077490 VGHLETKZVXGQIR-UHFFFAOYSA-N 248.990 4.031 0 50 BIAA O=C(CCC1CCCCC1)Nc1ccccc1F 310999 YOJHIMFINAFJGO-UHFFFAOYSA-N 249.329 4.125 0 50 BIAA CCC[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21 239377535 OBNQXLKCOCUQDR-YHUYYLMFSA-N 234.383 4.471 0 50 BIAA biogenic CCC[C@H](C)C(=O)Nc1c(CC)cccc1CC 620545 JSMVSJHHWKIYPU-LBPRGKRZSA-N 247.382 4.186 0 50 BIAA CC(=O)c1ccccc1-c1ccc(F)c(C)c1 38069719 ZPGHRCFJJZPZNY-UHFFFAOYSA-N 228.266 4.004 0 50 BIAA in-vitro Cc1ccc(Cl)c(OCc2ccccc2)c1 38537099 XVOREKXLRMZNBK-UHFFFAOYSA-N 232.710 4.227 0 50 BIAA CC(C)(C)n1c(=S)oc2ccc(Cl)cc21 196117238 LXMFAHVNESCDLP-UHFFFAOYSA-N 241.743 4.372 0 50 BIAA C[C@H](NCc1ccccc1)[C@@H](C)C1CCCCC1 408525881 DDFBSQMHZTVERY-CABCVRRESA-N 245.410 4.381 0 50 BIAA CCc1ccc(-c2ccccc2)c(F)c1 1405440 GEBUSPQBSWYLBN-UHFFFAOYSA-N 200.256 4.055 0 50 BIAA in-vitro CC1=Nc2cc(C)ccc2Oc2ccccc21 6627975 QHNGEDZXGYIXLB-UHFFFAOYSA-N 223.275 4.241 0 50 BIAA C=C[C@@]12CC[C@@H](/C(=C/C(C)(C)C)C1=O)C2(C)C 43762738 PZBRNGXUDNZRAY-VXRYWZBYSA-N 232.367 4.150 0 50 BIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](Nc1ccccc1)C2 100733701 GQQDHADMSIWBFT-BJJXKVORSA-N 229.367 4.313 0 50 BIAA Cc1cc(Cl)cc(Cl)c1C(F)(F)F 149606236 MCKRZTMPBICYOE-UHFFFAOYSA-N 229.028 4.321 0 50 BIAA C[C@H]1[C@H]2C[C@@H](C[C@@H]2c2ccccc2O)C1(C)C 216008503 RJZHQMOKFMOSQY-CDGCEXEKSA-N 230.351 4.178 0 50 BIAA biogenic c1csc(-c2ccc(-c3cccs3)[nH]2)c1 2518793 REHRCHHNCOTPBV-UHFFFAOYSA-N 231.345 4.472 0 50 BIAA in-vitro Clc1ccc([C@@H]2O[C@H]2c2ccccc2)cc1 6116504 AWZJRRBGXZWVOY-KBPBESRZSA-N 230.694 4.153 0 50 BIAA C[Si](C)(C)Cc1cccc2ccccc12 169828452 ZDVDCWGJCRZBHK-UHFFFAOYSA-N 214.384 4.260 0 50 BIAA Brc1ccc(-c2cccs2)s1 2380214 OMOAIGVIYUXYAU-UHFFFAOYSA-N 245.166 4.239 0 50 BIAA in-vitro C[C@@H]1[C@@H]2C[C@@H]3CCC[C@]3(C)[C@@H]2[C@@H]2CCC[C@H]12 257359350 ZTPKOUWPOZUAKQ-DUMGAFKDSA-N 218.384 4.495 0 50 BIAA O=C(Sc1ccc(Cl)cc1)c1ccccc1 4087888 VXAIIOQFGJBEKX-UHFFFAOYSA-N 248.734 4.273 0 50 BIAA Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1 65349494 MZJBKGMMCKVKLF-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro Fc1ccc(-c2cc(Cl)ccc2F)cc1 669379907 ICVIUJMCKDPMRH-UHFFFAOYSA-N 224.637 4.285 0 50 BIAA c1ccc([C@@H]2SC[C@H]3CCCC[C@@H]32)cc1 4155410 RVQGXWUCKKXRJV-RDBSUJKOSA-N 218.365 4.281 0 50 BIAA CCCCCN(CCCC)CCCCC 32164811 MBFFDRCECCIDSD-UHFFFAOYSA-N 213.409 4.469 0 50 BIAA C[C@@H](Nc1ccnc2ccsc12)c1ccco1 301358886 NDEWNKCVUZFRGM-SECBINFHSA-N 244.319 4.062 0 50 BIAA CC(C)C(C)(C)Nc1ccc(Cl)cc1 526058859 YXCUHFPTNYSXSJ-UHFFFAOYSA-N 211.736 4.187 0 50 BIAA Cc1ccc(CSc2ccccc2)cc1 2165360 NQBAGKCXIRIHMN-UHFFFAOYSA-N 214.333 4.287 0 50 BIAA CCCC[C@@H](CC)CCc1ccncc1 8701055 SDZDVGHEJYVEBQ-CYBMUJFWSA-N 205.345 4.231 0 50 BIAA CCCCCCc1ccc(C(C)=O)cc1 2168748 WWBVHJKFJZBRSO-UHFFFAOYSA-N 204.313 4.012 0 50 BIAA in-vitro CC1(C)Nc2ccccc2-n2c1cc1ccccc12 221166150 DYXAHZHOOHBQAY-UHFFFAOYSA-N 248.329 4.291 0 50 BIAA c1ccc(-c2ccccc2[C@@H]2CCCCN2)cc1 2582625 PCMRTTOHRPGDLD-KRWDZBQOSA-N 237.346 4.168 0 50 BIAA in-vitro CC[C@@H](C)c1ccc(O)c([C@H](C)CC)c1 1640031 JERZAOOJWPHIDG-GHMZBOCLSA-N 206.329 4.419 0 50 BIAA Brc1cccc2c1[nH]c1ccccc12 114583761 VCDOOGZTWDOHEB-UHFFFAOYSA-N 246.107 4.084 0 50 BIAA Clc1cc(Br)c2ccccc2c1 139575081 ABGYAXSJIBNZSF-UHFFFAOYSA-N 241.515 4.256 0 50 BIAA Br/C=C\c1ccc2ccccc2c1 83252699 FQFYZGOEEVKXQD-FPLPWBNLSA-N 233.108 4.205 0 50 BIAA S=c1sc2ccccc2n1-c1ccccc1 410154 DGQNHOUEAIUCKG-UHFFFAOYSA-N 243.356 4.421 0 50 BIAA CC(C)CCCCCCC/C=C/C(=O)O 51943814 SNTXNGAQYNSTHI-PKNBQFBNSA-N 212.333 4.014 0 50 BIAA in-vitro Fc1c(C(F)(F)F)ccc2c(Cl)ccnc12 165165158 YVUWGZHJKVNCQB-UHFFFAOYSA-N 249.594 4.046 0 50 BIAA CC(C)NCc1cccc2c1oc1ccccc12 4298825 PXERYCIMGDQEDC-UHFFFAOYSA-N 239.318 4.084 0 50 BIAA CC(=O)c1ccc(Oc2ccc(C)c(C)c2)cc1 20018971 ABRMUKBXEGDKFN-UHFFFAOYSA-N 240.302 4.298 0 50 BIAA CCCCOC(=O)Nc1cccc2ccccc12 2170724 ZCYZDPCLNIQOKH-UHFFFAOYSA-N 243.306 4.188 0 50 BIAA CCCC[C@@H](CC)CCCC[C@H](C)CO 2171317 GWLGHNGTPVNKTG-UONOGXRCSA-N 214.393 4.392 0 50 BIAA Cc1cccc(-c2noc(C3CCCCC3)n2)c1 464253 AGMJUJYILJWXOK-UHFFFAOYSA-N 242.322 4.093 0 50 BIAA CCCCC[C@@H](C)[C@@H](C)c1cc(O)cc(O)c1 1556586 LFAMTYOOZUPASP-VXGBXAGGSA-N 236.355 4.418 0 50 BIAA Brc1ccc(-c2cccs2)cc1 2548310 XKOJJKOSNQXQGP-UHFFFAOYSA-N 239.137 4.178 0 50 BIAA O=C1C[C@@H](c2ccccc2)Sc2ccccc21 4826742 AROXNAZKRPEIBY-HNNXBMFYSA-N 240.327 4.106 0 50 BIAA CC1(C)C[C@@]1(Cl)Sc1ccccc1 95627046 PVMKGOPHSALJRI-LLVKDONJSA-N 212.745 4.144 0 50 BIAA CC(C)(C)OC(=O)Nc1ccc2ccsc2c1 144579046 NSDBQCPRIOIETA-UHFFFAOYSA-N 249.335 4.248 0 50 BIAA CCCc1ccc(-c2ccc(C=O)cc2C)cc1 161630068 ZISADPOYZFLBOO-UHFFFAOYSA-N 238.330 4.427 0 50 BIAA O=Cc1cccc(-c2ccc3ccccc3c2)c1 2529017 BRFKOOFPFQKSIG-UHFFFAOYSA-N 232.282 4.319 0 50 BIAA Cc1ccccc1NC(=O)O[C@H]1CCCC[C@H]1C 395311 OLDLFKXPIKHUON-OCCSQVGLSA-N 247.338 4.122 0 50 BIAA C/C=C(\C)C(=O)OCC[C@@H](C)CCC=C(C)C 20231212 UCFQYMKLDPWFHZ-VYAXBHEWSA-N 238.371 4.268 0 50 BIAA endogenous,in-man CC1(C)[C@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1CC[C@@H]12 45027789 GYHRZNBLOQTVRQ-UGQVUOCMSA-N 240.350 4.172 0 50 BIAA c1ccc2c(c1)CC[C@H]1CCCCC[C@@H]1C2 71785727 PZCLYPYHCOEKMT-UKRRQHHQSA-N 214.352 4.372 0 50 BIAA CCCCCC(=O)c1cc(Cl)c(C)cc1O 2171760 LSLVZXGWIXKICO-UHFFFAOYSA-N 240.730 4.117 0 50 BIAA CC(C)Sc1ccc2nccc(Cl)c2c1 205715673 FMGHDXSJFAHCEA-UHFFFAOYSA-N 237.755 4.389 0 50 BIAA Cc1ccccc1-c1nc(C2CCCCC2)no1 180914 HDZUOMSZQYZXHJ-UHFFFAOYSA-N 242.322 4.093 0 50 BIAA CCOc1ccccc1-c1ccccc1OCC 399925 VBRABAVDCNSSSA-UHFFFAOYSA-N 242.318 4.151 0 50 BIAA FC(F)(F)Cc1ccc(Cl)cc1Cl 63361053 YLJMLXBCCKEDIS-UHFFFAOYSA-N 229.028 4.098 0 50 BIAA C(=C1C=C2C(=C1)[C@H]1CC[C@H]2C1)c1ccccc1 101080945 KDKBMVOXXHWUPP-GJZGRUSLSA-N 220.315 4.366 0 50 BIAA Cc1ccc(Sc2ccc(N)cc2)c(C)c1 3326662 XNHLEFMACARWAG-UHFFFAOYSA-N 229.348 4.037 0 50 BIAA Cc1cc(C)cc(-c2cc(O)cc(Cl)c2)c1 65343113 CUECOTSYRVEXRM-UHFFFAOYSA-N 232.710 4.329 0 50 BIAA Brc1cccc(Oc2ccccc2)c1 261811 AHDAKFFMKLQPTD-UHFFFAOYSA-N 249.107 4.241 0 50 BIAA CCCCOc1ccccc1OCCCC 2027332 GHKFGRVGAQYZNT-UHFFFAOYSA-N 222.328 4.044 0 50 BIAA c1ccc(-c2ccc([C@H]3CCCCN3)cc2)cc1 3734599 WQIHYIUYBRGORU-QGZVFWFLSA-N 237.346 4.168 0 50 BIAA Cc1cc(Cl)c(Cl)cc1Br 59131134 CVOIRRSQILKCTM-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA in-vitro Cc1cc(C)c2c(c1)[C@H](C)CC(C)(C)N2 59296074 CXEPKPZJCOEADT-LLVKDONJSA-N 203.329 4.001 0 50 BIAA Cc1cc2noc(-c3ccccc3)c2cc1Cl 397638 PLGFJTQMYDSPOS-UHFFFAOYSA-N 243.693 4.457 0 50 BIAA Nc1ccc(C2CCCC2)c2ccccc12 3131445 UEAOJCHPLHYZAC-UHFFFAOYSA-N 211.308 4.080 0 50 BIAA Fc1cc(Cl)cc(C(F)(F)C(F)(F)F)c1 95147670 AWFPXFQSBAMCBI-UHFFFAOYSA-N 248.553 4.133 0 50 BIAA C[C@@H]1C[C@@H](C(C)(C)C)[C@H](O)[C@@H](C(C)(C)C)C1 247922802 OIXQKWDQCODZGF-KVVVAFMNSA-N 226.404 4.102 0 50 BIAA in-vitro CCN(CC)C1(c2cccs2)CCCCC1 96026713 MTQFVRXGVGBZTI-UHFFFAOYSA-N 237.412 4.249 0 50 BIAA CCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1 242687910 VACLULPMEXHBMD-JOCQHMNTSA-N 246.350 4.459 0 50 BIAA CCN1CCC[C@@H]2CCCC[C@]21c1ccccc1 261361511 CMELFRMCKOTEJM-IRXDYDNUSA-N 243.394 4.188 0 50 BIAA COc1ccc(C2=CCCC(C)(C)C2)cc1 725246324 VAAGVECOZYGWIQ-UHFFFAOYSA-N 216.324 4.289 0 50 BIAA FC(F)(F)c1cc(S)cc(C(F)(F)F)c1 2584298 KCAQWPZIMLLEAF-UHFFFAOYSA-N 246.175 4.013 0 50 BIAA in-vitro CC12C=CC(C)(c3ccccc31)c1ccccc12 71784966 VYXHBQHIQICOHS-UHFFFAOYSA-N 232.326 4.182 0 50 BIAA c1ccc(Nc2ccc3cccc-3o2)cc1 165541746 VIFJBKCTATUILA-UHFFFAOYSA-N 209.248 4.128 0 50 BIAA c1ccc(NC2=Nc3cccc4cccc2c34)cc1 310206 PZDWMECEPSATFL-UHFFFAOYSA-N 244.297 4.344 0 50 BIAA Cc1ccccc1NC(=O)O[C@@H]1CCCC[C@@H]1C 395314 OLDLFKXPIKHUON-GXTWGEPZSA-N 247.338 4.122 0 50 BIAA Cc1ccc(C(=O)c2cccc(Cl)c2)cc1C 4242430 NGZPUFRJEQRALH-UHFFFAOYSA-N 244.721 4.188 0 50 BIAA Cc1cc(Br)cc(Cl)c1Cl 63339650 ICUYBMLOJZFUKF-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA CC(C)Sc1ccc(Cl)cc1Cl 95147702 WNAKNFCEFNKETQ-UHFFFAOYSA-N 221.152 4.494 0 50 BIAA Cc1cc(C)cc(NC(=O)CC2CCCCC2)c1 316947 YOPHBLBJFKMMSO-UHFFFAOYSA-N 245.366 4.212 0 50 BIAA Cc1cccc(NC(=O)O[C@@H]2CCCC[C@H]2C)c1 397312 IRXGFSJOTYGZAS-TZMCWYRMSA-N 247.338 4.122 0 50 BIAA CCCCN[C@H](C)CC[C@H](C)Oc1ccccc1 5028665 PGCLEFQRVCOHAG-CABCVRRESA-N 249.398 4.012 0 50 BIAA C[C@]12CCCC[C@@]1(C)c1ccccc1C(=O)C2 45027556 HFABMTQYPGDXBC-CVEARBPZSA-N 228.335 4.111 0 50 BIAA COC(C)(C)c1ccc(-c2ccccc2)cc1 45071301 CQISWVQXSSGFLS-UHFFFAOYSA-N 226.319 4.235 0 50 BIAA C1CC[C@@H]2[C@@H](C1)C21CC12[C@@H]1CCCC[C@H]12 229971373 MYPLXQOKAVQVOZ-FDYHWXHSSA-N 202.341 4.003 0 50 BIAA CC[C@H]1CCCc2c1[nH]c1c(F)cccc21 675077112 XVOMWLHSQDQSTE-VIFPVBQESA-N 217.287 4.137 0 50 BIAA CC1=C2CC[C@@H](C)[C@H]2[C@H]2[C@@H](CC1)C2(C)C 57989172 WGTRJVCFDUCKCM-FMKGYKFTSA-N 204.357 4.415 0 50 BIAA in-vitro COB1C2CCCC(CCC2)[C@H]1[Si](C)(C)C 170161041 AUJACFLHZMIAEG-WXRRBKDZSA-N 238.256 4.226 0 50 BIAA CCCCOP(=O)(CCC)OCCCC 1756529 XCUMIEFHVASVMQ-UHFFFAOYSA-N 236.292 4.223 0 50 BIAA CC(C)c1ccc(N)c2c1C(C)(C)C[C@@H]2C 669374485 HTCYFAQAIRWFNN-JTQLQIEISA-N 217.356 4.177 0 50 BIAA Cc1ccc(-c2ccsc2C)cc1F 669384710 BYIUDRREFHFSNR-UHFFFAOYSA-N 206.285 4.171 0 50 BIAA CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1 8857257 NGCHZYDKACGPOL-UHFFFAOYSA-N 243.137 4.212 0 50 BIAA Clc1ccccc1-c1cc2ccccn2c1 433071 SXCHNWLJMMYWHE-UHFFFAOYSA-N 227.694 4.260 0 50 BIAA CO[C@@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C 5735746 HRGPYCVTDOECMG-WALBABNVSA-N 236.399 4.264 0 50 BIAA c1ccc2cc(Oc3ccncc3)ccc2c1 71773181 ULVCPZKPQCBYST-UHFFFAOYSA-N 221.259 4.027 0 50 BIAA Brc1ccc(C2=CCCCC2)cc1 3203574 ISODRHQFKANYIX-UHFFFAOYSA-N 237.140 4.407 0 50 BIAA C[Si](C)(C)CCSCc1ccccc1F 725245843 MSBZEGRLGPEXFH-UHFFFAOYSA-N 242.435 4.397 0 50 BIAA O=C(O)c1cccc(-c2ccc3ccccc3c2)c1 2529015 QOPDOKREBSOVNG-UHFFFAOYSA-N 248.281 4.205 0 50 BIAA Fc1ccc2c(c1)Nc1ccccc1S2 1596085 GVIIQJJWPGIHCV-UHFFFAOYSA-N 217.268 4.034 0 50 BIAA in-vitro C[C@H]1C[C@@H](c2ccccc2)c2ccccc21 2033953 JHIDJKSBZPNVKZ-LRDDRELGSA-N 208.304 4.326 0 50 BIAA CC(C)(C)c1cc(S)cc(C(C)(C)C)c1O 19798150 NFVMNXZFSKGLDR-UHFFFAOYSA-N 238.396 4.276 0 50 BIAA in-vitro CCCCC/C(=C\c1ccccc1)C(OC)OC 31290813 QCHZKUPVENJLAW-FYWRMAATSA-N 248.366 4.269 0 50 BIAA CC(C)C(c1ccccc1)c1ccccc1 1709882 WYYWMBKUPQWNRU-UHFFFAOYSA-N 210.320 4.475 0 50 BIAA CCCCc1nc2ccccc2n1[C@@H](C)CC 2689266 MKOQWOPAQAYFSF-LBPRGKRZSA-N 230.355 4.350 0 50 BIAA CC(C)c1ccc2[nH]c(C(C)(C)C)c(C=O)c2c1 3675365 ZITTZZPRNHYPIN-UHFFFAOYSA-N 243.350 4.401 0 50 BIAA CCc1ccc2c(c1)[C@@H](C)c1ccccc1-2 3132291 MVJJABZKJBUCOL-NSHDSACASA-N 208.304 4.381 0 50 BIAA c1ccc([C@@H]2CCCC[C@H]2N2CCCCC2)cc1 33646822 YURAYUDSMXHYMT-DLBZAZTESA-N 243.394 4.199 0 50 BIAA c1ccc(C2([C@H]3CCCCN3)CCCCC2)cc1 96026997 WKTWCBBKUKAGSH-MRXNPFEDSA-N 243.394 4.031 0 50 BIAA CCC[C@H](C)CC(C)(C)c1ccc(O)cc1 90416323 ZZUSILGUGUPOGP-LBPRGKRZSA-N 220.356 4.496 0 50 BIAA C[C@H]1CC[C@@H](C)c2[nH]c3c(F)cccc3c21 675076581 PEZKBPIUGLTUEX-DTWKUNHWSA-N 217.287 4.308 0 50 BIAA ClC1(Cl)[C@H]2CC3=CC=CC=C(C3)C[C@@H]21 347927 FTYWYTUAMLRCGQ-QWRGUYRKSA-N 227.134 4.013 0 50 BIAA c1ccc(CNCc2cccc3ccccc23)cc1 4240732 KPAKEDUKXVSIAP-UHFFFAOYSA-N 247.341 4.130 0 50 BIAA Oc1ccccc1-c1cccc(C(F)(F)F)c1 16948318 URNHLNKPWUHBIO-UHFFFAOYSA-N 238.208 4.078 0 50 BIAA CC(=O)c1ccc(Oc2cc(C)cc(C)c2)cc1 21027373 HRUQYPGGAWPOSH-UHFFFAOYSA-N 240.302 4.298 0 50 BIAA CCCCCC[C@@H](C)[S@@](=O)c1ccccc1 4790267 GJKMCRLLUDLOHL-CJNGLKHVSA-N 238.396 4.153 0 50 BIAA FC(F)c1cc(Br)ccc1Cl 112731922 SLTHMVITKJWPRP-UHFFFAOYSA-N 241.462 4.040 0 50 BIAA CC(C)(C)[Si](C)(C)C1SCCCS1 170160718 JISLIURJHXAPTN-UHFFFAOYSA-N 234.506 4.230 0 50 BIAA CCCC[C@H](CC)CC[C@H](O)CC(C)C 1690333 JKKBSZCOVNFRCQ-KBPBESRZSA-N 214.393 4.390 0 50 BIAA CC(C)(C)[C@H]1CC=C(Br)CC1 63303210 RKWFCRMSUIJAOJ-QMMMGPOBSA-N 217.150 4.111 0 50 BIAA in-vitro CCOc1ccc(Cc2ccccc2Cl)cc1 197699907 KETHSKCEXFAVNR-UHFFFAOYSA-N 246.737 4.330 0 50 BIAA in-vitro CCC[C@H]1CC[C@H]([C@H]2CC[C@H](O)CC2)CC1 242463614 DFXWFFHIZJDOFZ-KTSLABGISA-N 224.388 4.144 0 50 BIAA in-vitro Clc1ccnc(OC2CCCCC2)c1Cl 261493665 GSJHATKGPGLTTM-UHFFFAOYSA-N 246.137 4.100 0 50 BIAA CC(C)=C1C=C2C(=C1)[C@H]1C=C[C@H]2C1=C(C)C 101081550 SXBSZRAYMHSCJG-CHWSQXEVSA-N 210.320 4.341 0 50 BIAA c1ccc2c(c1)C1CCC2c2ccccc21 1570066 VPPCQVCZKDIGGG-UHFFFAOYSA-N 206.288 4.058 0 50 BIAA in-vitro Cc1cc(Cl)c(C(F)(F)F)c(Cl)c1 263624662 SLIGOALPNJSKKU-UHFFFAOYSA-N 229.028 4.321 0 50 BIAA CC(C)(OSC(F)(F)F)c1ccccc1 390822420 VYAJORZDVDXTAC-UHFFFAOYSA-N 236.258 4.106 0 50 BIAA C[C@H](CNC1CCCCCC1)c1ccccc1 10475314 ZLWZYRJRVODGJD-CQSZACIVSA-N 231.383 4.103 0 50 BIAA Cc1cc(C)c(Oc2ccccc2)c(C)c1 3012615 GGEGJDHYFUQUBW-UHFFFAOYSA-N 212.292 4.404 0 50 BIAA CCc1ccc2c(c1)[C@H](C)c1ccccc1-2 3132292 MVJJABZKJBUCOL-LLVKDONJSA-N 208.304 4.381 0 50 BIAA Clc1ccc([C@@H]2CCCCCN2)c(Cl)c1 3735014 FSRIURIFQNNBGS-LBPRGKRZSA-N 244.165 4.198 0 50 BIAA in-vitro CC(C)(C)c1ccc(Br)c(Cl)c1 71257035 MAEUOFBYQLTZRY-UHFFFAOYSA-N 247.563 4.400 0 50 BIAA in-vitro CC(C)Sc1cc(Cl)ccc1Cl 96024760 DFHXDYLMFUEEFD-UHFFFAOYSA-N 221.152 4.494 0 50 BIAA CCCCOc1c(Cl)ccc(Cl)c1F 261493417 APYYXXFEOYLXEX-UHFFFAOYSA-N 237.101 4.311 0 50 BIAA C1=C(C2=CCc3ccccc32)c2ccccc2C1 3121777 WUCGLJIGGDJNCY-UHFFFAOYSA-N 230.310 4.266 0 50 BIAA CC(=O)Nc1ccc2sc3ccccc3c2c1 400022 FBHBFAPHAYSMFP-UHFFFAOYSA-N 241.315 4.013 0 50 BIAA Cc1cccc(-c2ccc3ccccc3n2)c1 970368 GLNAHCOBHVPDPM-UHFFFAOYSA-N 219.287 4.210 0 50 BIAA C[C@@]12CC3CC(Br)(C1)C[C@](C)(C3)C2 1081093 QUCXLVDIVQWYJR-WSVSKBAQSA-N 243.188 4.130 0 50 BIAA in-vitro Cc1ccc(C)c(-c2cc3ccccc3[nH]2)c1 1519049 SOJRREASARRWBU-UHFFFAOYSA-N 221.303 4.452 0 50 BIAA in-vitro Clc1cc(Cl)c(Cl)c(Cl)c1 1719222 QZYNWJQFTJXIRN-UHFFFAOYSA-N 215.894 4.300 0 50 BIAA in-vitro CCCCCC[C@H](C)c1ccc(N)cc1 71773071 XVEWWCYIJBFELT-LBPRGKRZSA-N 205.345 4.343 0 50 BIAA Fc1ccc(Cl)cc1-c1ccsc1 669381076 XHPVXAJNVOPRTP-UHFFFAOYSA-N 212.676 4.208 0 50 BIAA Cc1ccc(C(=O)c2ccc(C)cc2C)c(C)c1 2528017 KFNQSAKXSGGDAA-UHFFFAOYSA-N 238.330 4.151 0 50 BIAA in-vitro Cc1cc(O)cc2c1C(C)(C)CCC2(C)C 3075563 UAYJSXUMQWEYEQ-UHFFFAOYSA-N 218.340 4.050 0 50 BIAA CCCCN(CCCC)c1ccccc1C 33961924 WOQIWIYDKMIQQY-UHFFFAOYSA-N 219.372 4.402 0 50 BIAA C[C@@H]1[C@@H]2C[C@@H]3CCC[C@]3(C)[C@H]2[C@@H]2CCC[C@H]12 257359349 ZTPKOUWPOZUAKQ-BLUOMHMPSA-N 218.384 4.495 0 50 BIAA Cc1cccc(-c2cccc(C(=O)O)c2)c1Cl 65336937 LKZYMTIAXBGCAH-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2540309 WGUXTQDCAZNJIF-UHFFFAOYSA-N 228.135 4.033 0 50 BIAA in-vitro Clc1ccc(Oc2cccc(Cl)c2)nc1 90345328 DUQUNIVTRGDIRM-UHFFFAOYSA-N 240.089 4.181 0 50 BIAA Fc1cccc(Oc2ccccc2Cl)c1 223082476 HZCXASSKTXZFEM-UHFFFAOYSA-N 222.646 4.271 0 50 BIAA Clc1cccc(SC2CCCC2)c1 261494493 YXTYHKQEWGPRGG-UHFFFAOYSA-N 212.745 4.375 0 50 BIAA O=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 219635 PSQLTDROSWBPGT-UHFFFAOYSA-N 241.073 4.066 0 50 BIAA biogenic CC(C)(C)c1ccc(C[C@@H]2CCCCCN2)cc1 4237819 PUTKMSDCSSFNIQ-INIZCTEOSA-N 245.410 4.059 0 50 BIAA in-vitro Cc1c(C(F)(F)F)ccc(Cl)c1Cl 66055323 DKEPZNANVYCVOF-UHFFFAOYSA-N 229.028 4.321 0 50 BIAA in-vitro Fc1cc(OC(F)(F)F)c(Cl)cc1Cl 263622745 ANGUSQTVXJVOAO-UHFFFAOYSA-N 248.990 4.031 0 50 BIAA Clc1cc(Cl)c2sc(Cl)nc2c1 14985048 KGRGQBHLGRICHB-UHFFFAOYSA-N 238.526 4.257 0 50 BIAA Clc1ccc2c(Cl)ccnc2c1Cl 32099387 FSCPDTYVUKZTGT-UHFFFAOYSA-N 232.497 4.195 0 50 BIAA Cc1c(Cl)cc(Br)cc1Cl 80086969 LEXOYLCPBCBPJT-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA in-vitro Cc1cc2c(cc1[C@@H](C)O)C(C)(C)CCC2(C)C 3122375 XNMMWZBUYZDJOL-GFCCVEGCSA-N 246.394 4.397 0 50 BIAA CCC(C)(C)c1ccc(O)c(C(=O)CC(C)C)c1 110161475 HQZTUMZOQLZZLX-UHFFFAOYSA-N 248.366 4.309 0 50 BIAA CCCC[C@@H](CC)C(=O)Nc1cccc(CC)c1 2114443 SXQCDYKBQHAYLJ-CQSZACIVSA-N 247.382 4.404 0 50 BIAA Fc1ccc(Cl)cc1C(F)(F)C(F)(F)F 725378427 YLABXHJUUDIBLF-UHFFFAOYSA-N 248.553 4.133 0 50 BIAA c1ccc(-c2coc(-c3ccccc3)n2)cc1 1715098 VUPXKQHLZATXTR-UHFFFAOYSA-N 221.259 4.009 0 50 BIAA in-vitro CCC(=O)CC(c1ccccc1)c1ccccc1 2167679 DNVZUJFPAUGQDA-UHFFFAOYSA-N 238.330 4.188 0 50 BIAA Cc1ccc(-c2cc3ccccn3c2)cc1C 4237791 CRFGSRYGJQRHAQ-UHFFFAOYSA-N 221.303 4.223 0 50 BIAA in-vitro Cc1ccccc1-c1nc2cc(Cl)ccc2o1 79980 DNQYCDYGEVZKKU-UHFFFAOYSA-N 243.693 4.457 0 50 BIAA O=C(O)CCCCCCCCCc1ccccc1 1558609 IISIYJPTBDSIFM-UHFFFAOYSA-N 248.366 4.435 0 50 BIAA biogenic Cc1cc(Cl)c(C(F)F)cc1Cl 263625364 ZGMQLULTLGWNCB-UHFFFAOYSA-N 211.038 4.239 0 50 BIAA CC[C@H](C)c1ccc(O)c([C@@H](C)CC)c1 1640030 JERZAOOJWPHIDG-QWRGUYRKSA-N 206.329 4.419 0 50 BIAA COc1ccc(-c2ccc3ccc(C)cc3n2)cc1 400005 WOAWYRIZQZSCEE-UHFFFAOYSA-N 249.313 4.219 0 50 BIAA C[C@@H]1S[C@H](C)[C@]23CC=CC[C@]12CCCC3 45070934 IYGPWYRVAFXFBF-KPWCQOOUSA-N 222.397 4.407 0 50 BIAA CC1C[C@@H](C(C)(C)C)C(O)[C@H](C(C)(C)C)C1 2565144 OIXQKWDQCODZGF-QZQSVVMZSA-N 226.404 4.102 0 50 BIAA in-vitro CCCOc1c(Cl)cc(Cl)cc1OCC 261494288 UGJPCORUEHMDRG-UHFFFAOYSA-N 249.137 4.181 0 50 BIAA C(=C/c1cc2ccccc2s1)\c1ccncc1 393288 OLBCISIUYQHQPU-AATRIKPKSA-N 237.327 4.467 0 50 BIAA CC(C)=CCC/C(C)=C/CC/C(C)=C\CO 13507234 CRDAMVZIKSXKFV-PVMFERMNSA-N 222.372 4.398 0 50 BIAA in-man CCCc1nc2ccccc2n1C[C@H](C)CC 616177 BHVBKWLTGGXBJU-GFCCVEGCSA-N 230.355 4.035 0 50 BIAA c1ccc2nc(-c3nc4ccccc4o3)ccc2c1 127681 LEYACHSFIUEDPZ-UHFFFAOYSA-N 246.269 4.043 0 50 BIAA aggregator,biogenic c1ccc2c(c1)c1ccccc1n2[C@H]1CCS1 437156 VVVHMWPFCDZHFU-OAHLLOKOSA-N 239.343 4.430 0 50 BIAA c1ccc2c(c1)Cc1cc(-n3cccc3)ccc1-2 1425526 WKZRXZHPAFCKFV-UHFFFAOYSA-N 231.298 4.049 0 50 BIAA C[C@@H]1C[C@@H]2[C@@H](CC1=O)C(C)(C)CCC2(C)C 4578550 HAPDRSVNEVCRKW-IJLUTSLNSA-N 222.372 4.064 0 50 BIAA CC(C)c1cccc(C(F)(F)C(F)(F)F)c1 95147672 ZLXBAGXQGXDLIA-UHFFFAOYSA-N 238.199 4.464 0 50 BIAA C=Cc1ccc(-c2cc(F)cc(OC)c2)cc1 725241364 PBIFVNPXYSAFGI-UHFFFAOYSA-N 228.266 4.144 0 50 BIAA c1ccc(Sc2cc3ccccc3[nH]2)cc1 337905 FWYRWEJVTFYFPK-UHFFFAOYSA-N 225.316 4.319 0 50 BIAA CC[C@H](C)c1ccc(NC(=O)CC(C)C)cc1 373254 DKEWPDLERBYLFD-LBPRGKRZSA-N 233.355 4.185 0 50 BIAA Brc1ccc(Nc2ccccc2)cc1 12956304 CCIVUDMVXNBUCY-UHFFFAOYSA-N 248.123 4.193 0 50 BIAA in-vitro C(=C/c1cccc2ccccc12)\c1ccncc1 13217606 FLKDRTOVVLNOLV-CMDGGOBGSA-N 231.298 4.405 0 50 BIAA in-vitro CC[C@](C)(C(=O)c1ccccc1)c1ccccc1 3136910 PERWPASJGOOSIM-KRWDZBQOSA-N 238.330 4.237 0 50 BIAA C[C]1[CH][CH][CH][CH][C]1C=C1C=C2C(=C1)[C@H]1CC[C@H]2C1 104305746 DOUWYHZACMVIAL-HOTGVXAUSA-N 234.342 4.209 0 50 BIAA Nc1ccccc1SCc1ccccc1Cl 164834 QOASDNHXNXTVFJ-UHFFFAOYSA-N 249.766 4.215 0 50 BIAA in-vitro Cc1nc(-c2cccc(Cl)c2)c(C)s1 32666070 ZXNNPFPQIPWFJG-UHFFFAOYSA-N 223.728 4.080 0 50 BIAA in-vitro CC[C@@H](C)C[C@](C)(CC)c1ccc(O)cc1 71769527 RYIHVIPUIXFRNI-DOMZBBRYSA-N 220.356 4.496 0 50 BIAA CC1(C)[C@]2(C)[C@@H]3CC[C@@H]3[C@@]12c1ccccc1 216441538 ZJXXAOMDVFFYIE-VRKREXBASA-N 212.336 4.010 0 50 BIAA CCCC[C@H](CC)COc1ccc(OC)cc1 6592840 IMRTUSZHEQXAFU-ZDUSSCGKSA-N 236.355 4.290 0 50 BIAA C[Si](C)(C)[C@@H]1CCC[C@]2(c3ccccc3)O[C@H]12 169827460 UMEBJFXJJQDSSM-RBSFLKMASA-N 246.426 4.173 0 50 BIAA FC(F)(F)c1cc(Cl)cc(C(F)(F)F)c1 2386312 OXMBWPJFVUPOFO-UHFFFAOYSA-N 248.553 4.378 0 50 BIAA COc1ccc(/C=C/c2ccccc2F)cc1 34469803 ILVFNAZMSMNXJG-RMKNXTFCSA-N 228.266 4.005 0 50 BIAA in-vitro Cc1ccc(-c2ccc(F)cc2)c(Cl)c1 112733883 JSBHGGPYLDWGKQ-UHFFFAOYSA-N 220.674 4.455 0 50 BIAA CC(C)[C@@H](C(=O)c1ccccc1)c1ccccc1 1606264 PPYCLUVYMVFFHG-MRXNPFEDSA-N 238.330 4.309 0 50 BIAA in-vitro c1ccc([C@@H]2S[C@H]3CCCC[C@H]3S2)cc1 252427627 AFPXBFSEOLWRLC-ITGUQSILSA-N 236.405 4.476 0 50 BIAA O=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 37694 WTXWLFKNQYWFPK-UHFFFAOYSA-N 241.073 4.066 0 50 BIAA in-vitro Clc1ccc(C(Cl)(Cl)Cl)cc1 2037358 LVZPKYYPPLUECL-UHFFFAOYSA-N 229.921 4.167 0 50 BIAA in-vitro CC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][CH][CH]1 104305828 AQZUKECRFMHGQZ-CFVMTHIKSA-N 203.349 4.100 0 50 BIAA CC(C)(C)c1ccnc(-c2ccc(F)cc2)c1 201417911 GVHQDNUUXRTACV-UHFFFAOYSA-N 229.298 4.185 0 50 BIAA CCCCCC(=O)c1ccc2occc2c1 575442747 SVEIYWAUXGBWLP-UHFFFAOYSA-N 216.280 4.196 0 50 BIAA Cc1ccc(Sc2c(N)cccc2Cl)cc1 162394 SNUKATAODXKQMW-UHFFFAOYSA-N 249.766 4.382 0 50 BIAA CCCCOC(OCCCC)c1ccccc1 1555295 WSVMGQQPLZDDQN-UHFFFAOYSA-N 236.355 4.319 0 50 BIAA Cc1cc(-c2ccccc2)c2ccccc2n1 2566341 MBXIOFXLAGTBGI-UHFFFAOYSA-N 219.287 4.210 0 50 BIAA CC1=CC[C@@H](N[C@H](C)c2cc(C)oc2C)CC1 252497639 QLMUXMWVBPOYQT-TZMCWYRMSA-N 233.355 4.046 0 50 BIAA c1ccc(CSC2CCCCC2)cc1 2173054 VCOSQMBNAFUJFK-UHFFFAOYSA-N 206.354 4.253 0 50 BIAA CC[C@](C)(c1ccccc1)[C@@H](O)c1ccccc1 3132895 YJZHUAAIWMOILI-DLBZAZTESA-N 240.346 4.088 0 50 BIAA CCSc1c(Cl)cccc1Cl 32220814 OCLSIUYYVUQKDI-UHFFFAOYSA-N 207.125 4.105 0 50 BIAA C=C(c1ccccc1)c1ccc(Cl)cc1 71609152 QRSXZQQKWIHIHY-UHFFFAOYSA-N 214.695 4.402 0 50 BIAA in-vitro Cc1ccc(NC(=O)Nc2cccs2)c(C)c1 5135484 AHIVAOUVAINKOU-UHFFFAOYSA-N 246.335 4.009 0 50 BIAA C[C@@H]1[C@H]2C[C@@H]3CCC[C@]3(C)[C@@H]2[C@@H]2CCC[C@H]12 71786145 ZTPKOUWPOZUAKQ-GHAWAUCVSA-N 218.384 4.495 0 50 BIAA CC(C)c1ccccc1NC(=O)C1CCCCC1 383545 KZVYHOCIEFTLED-UHFFFAOYSA-N 245.366 4.329 0 50 BIAA O=C1c2ccccc2-c2cc3ccccc3cc21 1704033 MLMNDNOSVOKYMT-UHFFFAOYSA-N 230.266 4.051 0 50 BIAA in-vitro Clc1ccc(CCCCc2ccncc2)cc1 96027174 NSLPHVDRIBQAFS-UHFFFAOYSA-N 245.753 4.300 0 50 BIAA CCCCCCc1ccc(NCC)cc1 199520363 ZXENOWJVIYGKAZ-UHFFFAOYSA-N 205.345 4.241 0 50 BIAA Cc1ccc(CC(=O)c2ccc(Cl)cc2)cc1 143944 UIOOUZZICDASHQ-UHFFFAOYSA-N 244.721 4.074 0 50 BIAA in-vitro FC(F)c1ccc(Cl)cc1Br 107267801 ZNEQJQZXIMENQW-UHFFFAOYSA-N 241.462 4.040 0 50 BIAA Clc1ccc([C@@H]2Cc3ccccc3N2)cc1 3714976 WCTNQKRXFOYQLO-AWEZNQCLSA-N 229.710 4.049 0 50 BIAA in-vitro CC(C)CC[C@H](N)c1ccc(C(F)(F)F)cc1 55226335 UYCLWAPCXBUSGP-LBPRGKRZSA-N 245.288 4.141 0 50 BIAA CC[C@@H](C(=O)c1ccccc1)c1ccccc1 1081117 UHKJKVIZTFFFSB-OAHLLOKOSA-N 224.303 4.063 0 50 BIAA in-vitro Cc1cc(C(F)(F)F)c(Cl)cc1Cl 2556410 IEODOJMCKLXBMU-UHFFFAOYSA-N 229.028 4.321 0 50 BIAA CCCC[C@H](c1ccccc1)[C@@H]1CCCCN1 96027001 LBGJCDLOHYQBPP-CVEARBPZSA-N 231.383 4.103 0 50 BIAA CC(C)c1ccc2c(c1N)[C@H](C)CC2(C)C 669375317 WUXPILZYZHLJOT-SNVBAGLBSA-N 217.356 4.177 0 50 BIAA Fc1c(Cl)cccc1C(F)(F)C(F)(F)F 725378373 KCPTTWLSDFOGGF-UHFFFAOYSA-N 248.553 4.133 0 50 BIAA CC(=O)c1cc(Cl)ccc1Oc1ccccc1 39281986 IYZWKZDKXLAPDO-UHFFFAOYSA-N 246.693 4.335 0 50 BIAA Brc1ccc2[nH]c3ccccc3c2c1 160335 LTBWKAYPXIIVPC-UHFFFAOYSA-N 246.107 4.084 0 50 BIAA biogenic,in-vitro CCCC(=O)c1ccc(Oc2ccccc2)cc1 36192536 XCJIHEHGZAKACB-UHFFFAOYSA-N 240.302 4.462 0 50 BIAA CC(C)(C)c1ccc(-c2cccc(O)c2)cc1 16947029 OYWRUFONTHFTPV-UHFFFAOYSA-N 226.319 4.357 0 50 BIAA CC1(C)CCC(C)(C)c2cc3c(cc21)CCC3=O 148000445 HHYYDVAFVOGXBT-UHFFFAOYSA-N 242.362 4.165 0 50 BIAA NCCCCCCCCCCC(F)(F)F 409444128 ZNKSALYAFKQWMG-UHFFFAOYSA-N 225.298 4.018 0 50 BIAA CC1(C)CCC=C(c2ccccc2C=O)C1 725246089 RIJDTLVFOUPNJJ-UHFFFAOYSA-N 214.308 4.093 0 50 BIAA CC(C)SC(=O)Nc1ccccc1Cl 396483 QHTJMVWCSAOLBO-UHFFFAOYSA-N 229.732 4.014 0 50 BIAA C1=C(CCNCC2CCCCC2)CCCC1 2132398 TWUKNQAZFDORMZ-UHFFFAOYSA-N 221.388 4.047 0 50 BIAA in-vitro C[C@@H]1CC2c3ccccc3C1c1ccccc12 3127969 VGKMQAQJLBLDQD-LBWKMTJJSA-N 220.315 4.304 0 50 BIAA Cc1cc(C)c(C2SCCS2)c(C)c1 4652642 BZIGZWMJTGUUDI-UHFFFAOYSA-N 224.394 4.090 0 50 BIAA Cc1ccccc1Oc1ccccc1Cl 60026158 KLIIHYFTCJPUSE-UHFFFAOYSA-N 218.683 4.441 0 50 BIAA Cc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1 4280912 XHLJIHBDAJFXBE-UHFFFAOYSA-N 242.362 4.168 0 50 BIAA Fc1ccc(C(F)F)c(Cl)c1Cl 263624444 QNVUPPLXMAMTLJ-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA CCCC(=O)c1ccc(O)c(-c2ccccc2)c1 129735011 UJXDQDAKSZATBI-UHFFFAOYSA-N 240.302 4.042 0 50 BIAA CCCOc1cc(Cl)ccc1C(F)(F)F 261493687 HBPBTZXLBVEZDB-UHFFFAOYSA-N 238.636 4.148 0 50 BIAA CCC(CC)c1cccc(Cl)c1F 669380009 JKNNEKFZURDHLW-UHFFFAOYSA-N 200.684 4.383 0 50 BIAA Clc1ccc(-c2ccccc2)c(Cl)n1 331291 MTUMHWPBSOBUCL-UHFFFAOYSA-N 224.090 4.055 0 50 BIAA CC(C)(O)c1ccccc1-c1ccccc1Cl 95495742 FUZLIVPSWZVZEW-UHFFFAOYSA-N 246.737 4.234 0 50 BIAA in-vitro C[C@@H](C[C@](C)(O)c1ccccc1)c1ccccc1 3132615 HBKUXQBRVFQOJS-YOEHRIQHSA-N 240.346 4.088 0 50 BIAA COc1c(Cl)c(Cl)cc(Cl)c1Cl 1577714 WMMFIDNWZNCBCT-UHFFFAOYSA-N 245.920 4.309 0 50 BIAA Cc1ccc(C2(N3CCCCC3)CCCCC2)o1 96026687 LDZQFSONEOPMLA-UHFFFAOYSA-N 247.382 4.233 0 50 BIAA CCCC[C@@H](CC)CCCC[C@@H](C)CO 2171314 GWLGHNGTPVNKTG-ZIAGYGMSSA-N 214.393 4.392 0 50 BIAA CSc1ccccc1Oc1ccccc1 165153596 KLKZTBKXPWZMJG-UHFFFAOYSA-N 216.305 4.201 0 50 BIAA Fc1cc(Cl)c(Cl)c(C(F)(F)F)c1 263624724 SXYPUXIFZGOMPP-UHFFFAOYSA-N 232.991 4.151 0 50 BIAA CCc1ccccc1-c1ccc(C)c(F)c1 669385108 YJLSFUHIHYHVNA-UHFFFAOYSA-N 214.283 4.364 0 50 BIAA Cc1ccc(N[C@@H](C)c2ccccc2)cc1 1510377 OPSCELGIEGNCMF-ZDUSSCGKSA-N 211.308 4.168 0 50 BIAA Clc1ccc(SC2CCCC2)cc1 196599081 WJNYNIGIXVDXRH-UHFFFAOYSA-N 212.745 4.375 0 50 BIAA Fc1c(Cl)c(F)c(Cl)c(F)c1Cl 1701567 QPXZZPSKCVNHFW-UHFFFAOYSA-N 235.419 4.064 0 50 BIAA in-vitro CCCCN(CCCC)C(=O)Nc1ccccc1 1703763 VLAGNIMOLLTGGE-UHFFFAOYSA-N 248.370 4.121 0 50 BIAA CC[C@@H](C)c1ccc(O)c(C(=O)CC(C)C)c1 200422537 VTJHXXTUGWOCFA-LLVKDONJSA-N 234.339 4.135 0 50 BIAA CC(C)[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@H]21 239432889 WUODFZJMRMJWIS-JJXSEGSLSA-N 234.383 4.327 0 50 BIAA biogenic Cc1cc(O)c(C(C)(C)C)cc1C(=O)C(C)(C)C 129731779 QICBNQKHSMPTKP-UHFFFAOYSA-N 248.366 4.227 0 50 BIAA Cc1cccc(C)c1NC(=O)CCC1CCCC1 376313 VDVDFTSHEMKFJJ-UHFFFAOYSA-N 245.366 4.212 0 50 BIAA C/C=C/CC(C/C=C/C)c1ccncc1 1846688 ABNCIWHCOXTEEZ-GGWOSOGESA-N 201.313 4.098 0 50 BIAA Oc1cccc(-c2ccc(Cl)cc2Cl)c1 20391551 COYHVXKFSHLBLT-UHFFFAOYSA-N 239.101 4.366 0 50 BIAA CCCCc1cc(Cl)c2ccccc2n1 34612977 XSCKPTWTCYQMPD-UHFFFAOYSA-N 219.715 4.231 0 50 BIAA in-vitro O=Nc1c(-c2ccccc2)[nH]c2ccccc12 13402405 OKRIMXDIYQGPBU-UHFFFAOYSA-N 222.247 4.233 0 50 BIAA CC(C)(C)c1ccnc(-c2ccccc2)c1 98086101 HJEZZKLAFQYBOS-UHFFFAOYSA-N 211.308 4.046 0 50 BIAA in-vitro CC(C)(C)[C@@H]1CC=C(Br)CC1 63303211 RKWFCRMSUIJAOJ-MRVPVSSYSA-N 217.150 4.111 0 50 BIAA in-vitro Fc1cccc(-c2c(F)cccc2Cl)c1 160401448 VDVJGISCOXRKTN-UHFFFAOYSA-N 224.637 4.285 0 50 BIAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1163932 HLVKHXITUYLIIC-UHFFFAOYSA-N 243.693 4.457 0 50 BIAA aggregator CCOc1ccc(-c2ccc(OCC)cc2)cc1 396683 WTLUUYXFCHWUJK-UHFFFAOYSA-N 242.318 4.151 0 50 BIAA biogenic,in-vitro Cc1cn2cc(-c3ccc(Cl)cc3)nc2s1 433049 FQSQZUDPGREEHC-UHFFFAOYSA-N 248.738 4.025 0 50 BIAA CC(C)c1ccc2nc(Cl)sc2c1 2455699 PKSULTRTWYRDMU-UHFFFAOYSA-N 211.717 4.073 0 50 BIAA in-vitro CCC[C@@H](C)C(=O)Nc1ccccc1C(C)C 373383 RHOGTYRPIJCRKF-GFCCVEGCSA-N 233.355 4.185 0 50 BIAA c1ccc(Sc2ccc3ccccc3n2)cc1 400121 BCOSVBKPHCKEII-UHFFFAOYSA-N 237.327 4.386 0 50 BIAA C[C@H](Oc1ccccc1)[C@@H](C)c1ccccc1 4557342 MALSLSNXQCKAKK-KGLIPLIRSA-N 226.319 4.258 0 50 BIAA O=Cc1ccccc1Sc1ccc(Cl)cc1 160994 CQKLAEUCMKGSEQ-UHFFFAOYSA-N 248.734 4.304 0 50 BIAA in-vitro CC(=O)O/C1=C\CCCCCCCCCC1 4791841 MVDXLMZXIHINTD-KAMYIIQDSA-N 224.344 4.348 0 50 BIAA c1ccc(Sc2cnc3ccccc3c2)cc1 6616150 TWIWOYAAGMEHAN-UHFFFAOYSA-N 237.327 4.386 0 50 BIAA C[C@@]12CCCC[C@@]1(C)c1ccccc1C(=O)C2 45027555 HFABMTQYPGDXBC-HOTGVXAUSA-N 228.335 4.111 0 50 BIAA CC1=C(C)C[C@@]23CCCC[C@]2(CSC3)C1 101036934 MKNVDAKDLCJBDW-ZIAGYGMSSA-N 222.397 4.410 0 50 BIAA CC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C)CC1 1849758 RGZSQWQPBWRIAQ-HUUCEWRRSA-N 222.372 4.230 0 50 BIAA biogenic,in-man Cc1ccc2c(c1)[C@@H](C)[C@@H](C)CC2(C)C 71787103 ZWBUFJZNYQTTRV-RYUDHWBXSA-N 202.341 4.416 0 50 BIAA CCCCCCn1c(C)cc(=N)c2ccccc21 334159347 CYIRGHODMMRTGY-UHFFFAOYSA-N 242.366 4.009 0 50 BIAA c1ccc(C2=NN=C(c3ccccc3)CCC2)cc1 352345 RYAUUQGXOZSECC-UHFFFAOYSA-N 248.329 4.064 0 50 BIAA Cc1ccc(-c2ccc(O)cc2)cc1Cl 13840604 ZWSYNGNKSHPQNU-UHFFFAOYSA-N 218.683 4.021 0 50 BIAA in-vitro Cc1cc(Cl)ccc1NC(=O)CC(C)(C)C 311565 ZZIAKNHAPOIGMM-UHFFFAOYSA-N 239.746 4.023 0 50 BIAA c1ccc2cc(-c3cn4ccccc4n3)ccc2c1 23744 MHMQWLFOKMOGLI-UHFFFAOYSA-N 244.297 4.155 0 50 BIAA CCc1ccc(-c2cc3ccccc3[nH]2)cc1 1519052 LCPDSVIPOHXQCP-UHFFFAOYSA-N 221.303 4.397 0 50 BIAA in-vitro C[C@]1(N2CCCC2)CCCC[C@H]1c1ccccc1 96026932 ZEOJUVPTJURYEC-IRXDYDNUSA-N 243.394 4.199 0 50 BIAA C[C@H](C[C@](C)(O)c1ccccc1)c1ccccc1 3132616 HBKUXQBRVFQOJS-PBHICJAKSA-N 240.346 4.088 0 50 BIAA CCC(CC)C(=O)Nc1cccc2ccccc12 453042 JUKATFHKXJJCLE-UHFFFAOYSA-N 241.334 4.215 0 50 BIAA biogenic Cc1ccc(-c2ccc(C(=O)O)cc2)cc1Cl 4204210 DZNXCQWIKFPFKR-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro OCCCCCCCCCCCC(F)(F)F 169795588 CEOPJYKIBUIKCK-UHFFFAOYSA-N 240.309 4.442 0 50 BIAA Fc1ccc(C(F)(F)C(F)(F)F)cc1Cl 91675942 LBIMJSYYFJJFRC-UHFFFAOYSA-N 248.553 4.133 0 50 BIAA CC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1 242464061 DUJHWZDXZFNEKU-HAQNSBGRSA-N 232.323 4.069 0 50 BIAA in-vitro CCCOc1cc(Cl)cc(C(F)(F)F)c1 261493531 CXQWNWWJXVNGRP-UHFFFAOYSA-N 238.636 4.148 0 50 BIAA CC(C)CCn1c(C(C)C)nc2ccccc21 509611 OIFQYFGUIPLTCW-UHFFFAOYSA-N 230.355 4.206 0 50 BIAA Brc1ccsc1-c1ccsc1 39282005 AKSMCRBPLPJTEW-UHFFFAOYSA-N 245.166 4.239 0 50 BIAA Cc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 104011 GSCLPYWGXHGCOK-UHFFFAOYSA-N 243.693 4.457 0 50 BIAA Oc1cc(-c2ccccc2)cc2ccccc12 3172372 MAPYOCUYNJWAJW-UHFFFAOYSA-N 220.271 4.212 0 50 BIAA C[C@@H](N)c1ccc(Oc2ccc(Cl)cc2)cc1 19873599 BEYJCEZXGJJEJE-SNVBAGLBSA-N 247.725 4.152 0 50 BIAA CCOP(=O)(OCC)[C@H](C)c1ccccc1 1755582 FODNNPZZKXOLLX-LLVKDONJSA-N 242.255 4.014 0 50 BIAA CCOc1c(Cl)cc(Cl)cc1Cl 5863006 GYDFVBYBCDOBFE-UHFFFAOYSA-N 225.502 4.046 0 50 BIAA CCCCOc1ccccc1Oc1ccncc1 71773176 APTHPOOPJHUPGL-UHFFFAOYSA-N 243.306 4.053 0 50 BIAA CCc1ccccc1SCCC(F)(F)F 95147720 LFEVIXGJVISDRL-UHFFFAOYSA-N 234.286 4.294 0 50 BIAA CC(C)[C@H]1C[C@H](C)CC[C@H]1[C]1[CH][CH][CH][CH]1 104305754 KKGKZZOOQHKYRK-VHDGCEQUSA-N 203.349 4.100 0 50 BIAA Fc1c(Cl)cc(C(F)(F)F)cc1Cl 165294 BWQFQKZDLBJZAW-UHFFFAOYSA-N 232.991 4.151 0 50 BIAA in-vitro CC1(C)[C@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1CC[C@H]12 230109987 GYHRZNBLOQTVRQ-XOUADPBQSA-N 240.350 4.172 0 50 BIAA COc1ccc(F)cc1-c1cccc(C(C)C)n1 1239718035 KLTJXOSGOJPCLA-UHFFFAOYSA-N 245.297 4.020 0 50 BIAA Cc1ccccc1Nc1nc2c(s1)CCCC2 286129 ZHAXPQPBLDCJJW-UHFFFAOYSA-N 244.363 4.074 0 50 BIAA CCC[C@@H](C)C(=O)Nc1c(CC)cccc1CC 620544 JSMVSJHHWKIYPU-GFCCVEGCSA-N 247.382 4.186 0 50 BIAA C[C@H](CN[C@@H](C)c1ccccc1)c1ccccc1 20081833 REPAKRQZOFEESX-CABCVRRESA-N 239.362 4.141 0 50 BIAA c1ncn(C2CCCCC2)c1C1CCCCC1 120543 RPUYMGRFOKMRSB-UHFFFAOYSA-N 232.371 4.436 0 50 BIAA Clc1cccc2cc(Br)sc12 211158212 IFBOQMAXAMAJQQ-UHFFFAOYSA-N 247.544 4.317 0 50 BIAA CCn1c(-c2cccc(C)c2)nc2ccccc21 572728 KDELMVAAHSGEJC-UHFFFAOYSA-N 236.318 4.032 0 50 BIAA CC(C)=CCC/C(C)=C\CC/C(C)=C\CO 13507232 CRDAMVZIKSXKFV-FBXUGWQNSA-N 222.372 4.398 0 50 BIAA in-vivo Cc1c(Cl)cc(Cl)cc1C(F)F 263624098 NIUVTAGGVKYWNG-UHFFFAOYSA-N 211.038 4.239 0 50 BIAA CCCC(C)(C)C(=O)Nc1ccc2occc2c1 1462186567 LPVOKMJQOLRWOB-UHFFFAOYSA-N 245.322 4.198 0 50 BIAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1 112456 FTECJLOPKLYFII-WBMJQRKESA-N 238.334 4.044 0 50 BIAA Oc1ccccc1/C=C/c1ccc2ccccc2n1 3882963 NXNDEWNGCMCWMA-ZRDIBKRKSA-N 247.297 4.111 0 50 BIAA in-vitro Cc1c(C)c(C)c(Cl)c(Cl)c1C 391013 ZXHMOSIVJCVEJQ-UHFFFAOYSA-N 203.112 4.227 0 50 BIAA FC(F)(Cl)c1ccc(C(F)(F)Cl)cc1 2379400 ZFNDPTMROCQNRJ-UHFFFAOYSA-N 247.018 4.263 0 50 BIAA biogenic,in-vitro CCCC[C@H](CC)C[C@@H]1CCCC[C@@H]1O 4577503 NAPNXSKYWJFVIE-IHRRRGAJSA-N 212.377 4.144 0 50 BIAA in-vitro FC(F)(F)c1ccc2c(c1)[nH]c1ccccc12 22003772 HWUDQSLQFQHKSV-UHFFFAOYSA-N 235.208 4.340 0 50 BIAA in-vivo c1ccc(COc2ccc3ccccc3c2)cc1 968696 WLTCCDHHWYAMCG-UHFFFAOYSA-N 234.298 4.419 0 50 BIAA biogenic,in-vivo CC(C)CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 2507853 VYQSSWZYPCCBRN-BFHYXJOUSA-N 240.387 4.037 0 50 BIAA biogenic CCCCCOc1ccc(Br)cc1 2530962 ILLQRHZDICIFRQ-UHFFFAOYSA-N 243.144 4.018 0 50 BIAA in-vitro FC(F)c1ccc(OCc2ccccc2)cc1 66323385 LFDJCWRYXCAVSC-UHFFFAOYSA-N 234.245 4.203 0 50 BIAA in-vitro CCCCCc1ccc(Cl)c(F)c1 220439313 SCSKGCPHZQTTSE-UHFFFAOYSA-N 200.684 4.212 0 50 BIAA CC[C@@H](C)c1ccc(-c2nncc(C)c2C)cc1 2100543307 PAOHEBUYZJAOAB-LLVKDONJSA-N 240.350 4.274 0 50 BIAA Brc1cccc(-c2ccccc2)c1 1600080 USYQKCQEVBFJRP-UHFFFAOYSA-N 233.108 4.116 0 50 BIAA in-vitro CCCCCC[C@H]1OC[C@@H](c2ccccc2)O1 1677045 KTOWLVSBAQAKPG-GJZGRUSLSA-N 234.339 4.071 0 50 BIAA CCCC[C@H](CC)C[C@@H]1CCCCC1=O 2169942 VZGTUZKVJMOVTC-STQMWFEESA-N 210.361 4.352 0 50 BIAA CC1(C(=O)CCc2ccccc2)CCCCC1 2566635 FPYDUHXKDNEALK-UHFFFAOYSA-N 230.351 4.159 0 50 BIAA in-vitro CC(C)(C)[C@@H]1CCC[C@H](C(C)(C)C)C1=O 17283930 BTNIGSUBTBPFBN-PHIMTYICSA-N 210.361 4.064 0 50 BIAA C[C@H](/C=C/c1ccccc1)SC(F)(F)F 643919790 ZCIJSDJMOVPRHI-FCZSHJHJSA-N 232.270 4.341 0 50 BIAA Cc1ccc(-c2nc(C3CCCCC3)no2)cc1 180912 HYEGYPMMPXULDY-UHFFFAOYSA-N 242.322 4.093 0 50 BIAA CCCCN(Cc1ccccc1)Cc1ccco1 2479768 AJWUTRBNKPIMEY-UHFFFAOYSA-N 243.350 4.082 0 50 BIAA Clc1nc2ccccc2nc1-c1ccsc1 696519254 HDSVVBBFOOAYDG-UHFFFAOYSA-N 246.722 4.012 0 50 BIAA Cc1cc(Cl)cc2c3c([nH]c12)CC[C@@H](C)C3 675077007 VYLCDVVPTMEWNE-MRVPVSSYSA-N 233.742 4.255 0 50 BIAA CC1=CC=C/C(=C/C=C2/C=Nc3ccccc32)N1C 334157081 BXTRGRUSZNGIFN-HYQBVQLESA-N 248.329 4.075 0 50 BIAA CC[C@@H](C)c1nc2ccccc2n1C(C)C 40417267 OMAVSFCJQGALNH-LLVKDONJSA-N 216.328 4.131 0 50 BIAA O=Cc1cc(-c2c(F)cccc2Cl)cs1 725271016 XXDMPNRWAABDRQ-UHFFFAOYSA-N 240.686 4.020 0 50 BIAA CCCC(=O)c1cc(CC)cc(C(C)(C)C)c1O 110161526 OIUSSHWFBCNQFX-UHFFFAOYSA-N 248.366 4.235 0 50 BIAA Nc1ccc(-c2cccc3ccsc23)c(F)c1 163327432 GZFCINZQKXWXCP-UHFFFAOYSA-N 243.306 4.290 0 50 BIAA Cc1cc(Cl)cc(OCc2ccccc2)c1 225803643 YHLREDZWDWHPOX-UHFFFAOYSA-N 232.710 4.227 0 50 BIAA CC1=CC[C@H](Cc2nc3ccccc3o2)C1(C)C 286562 MBUVKBAKUNGMSB-GFCCVEGCSA-N 241.334 4.363 0 50 BIAA CCOc1ccc(-c2cc3ccccc3[nH]2)cc1 1519027 MKEFYFHAXIUFLA-UHFFFAOYSA-N 237.302 4.234 0 50 BIAA Clc1ccc2c(Cl)nc(Cl)cc2c1 45074633 IQEHNPFLYOSKCB-UHFFFAOYSA-N 232.497 4.195 0 50 BIAA CCCCCC[C@@H]1OC[C@@H](c2ccccc2)O1 1677046 KTOWLVSBAQAKPG-LSDHHAIUSA-N 234.339 4.071 0 50 BIAA Cc1ccc2nc3c(c(Cl)c2c1F)CCCC3 328579480 KNRCAMFSOZPJPX-UHFFFAOYSA-N 249.716 4.215 0 50 BIAA CCCSC(=O)Nc1c(C)cccc1Cl 2156468 RATNCSYWJSLRKB-UHFFFAOYSA-N 243.759 4.324 0 50 BIAA Cc1coc2cc(Cl)cc(Cl)c12 138805659 UIXOZFFMGRBBHR-UHFFFAOYSA-N 201.052 4.048 0 50 BIAA CC1(C)CCC=C(c2ccc(C=O)s2)C1 725246406 ZJLJHFCIZFZCBV-UHFFFAOYSA-N 220.337 4.154 0 50 BIAA C/C(=C/Cc1ccccc1)c1ccccc1 71775031 HZVVYGOMBYKZGF-OWBHPGMISA-N 208.304 4.333 0 50 BIAA c1ccc2c(c1)CCCCc1ccccc1-2 71785795 CZYWAPBZHJZHJD-UHFFFAOYSA-N 208.304 4.232 0 50 BIAA Cc1ccc(NC(=O)O[C@H]2CCCC[C@@H]2C)cc1 397355 IBSKPMFVVUOPBA-JSGCOSHPSA-N 247.338 4.122 0 50 BIAA CC(C)SCc1ccccc1Br 42205699 FUMIFSXSEJHAKK-UHFFFAOYSA-N 245.185 4.091 0 50 BIAA in-vitro FC(F)(F)c1ccc(Cl)cc1C(F)(F)F 66329348 PWDDGDIIBURINF-UHFFFAOYSA-N 248.553 4.378 0 50 BIAA in-vitro Cc1ccsc1-c1[nH]cnc1-c1ccccc1 65528538 QEIZVEGGYNULFZ-UHFFFAOYSA-N 240.331 4.114 0 50 BIAA CCCCCCOc1nc2ccccc2s1 4948567 MVRBWVGDVUXEGK-UHFFFAOYSA-N 235.352 4.255 0 50 BIAA Cc1ccc(Cl)cc1NC(=O)CC(C)(C)C 456246 VVPPJBFDCFDRPX-UHFFFAOYSA-N 239.746 4.023 0 50 BIAA ClC(Cl)=C(Cl)C(Cl)(Cl)Cl 1683465 VFDYKPARTDCDCU-UHFFFAOYSA-N 248.751 4.242 0 50 BIAA CCCOc1cc(Cl)cc(Cl)c1OCC 261494067 PAKJCLGXTRJILU-UHFFFAOYSA-N 249.137 4.181 0 50 BIAA CSc1cc(Cl)c(Cl)cc1C 263624506 RDRHDUNKAKQYGQ-UHFFFAOYSA-N 207.125 4.024 0 50 BIAA CC1=C(C)C[C@]23CCCC[C@@]2(CSC3)C1 101036931 MKNVDAKDLCJBDW-KBPBESRZSA-N 222.397 4.410 0 50 BIAA CC(C)[C@H](C(=O)c1ccccc1)c1ccccc1 2170485 PPYCLUVYMVFFHG-INIZCTEOSA-N 238.330 4.309 0 50 BIAA in-vitro C[Si](C)(C)[C@@H]1CCC[C@@]2(c3ccccc3)O[C@H]12 169827455 UMEBJFXJJQDSSM-KFWWJZLASA-N 246.426 4.173 0 50 BIAA C/C=C(\C)C(=O)OCC[C@H](C)CCC=C(C)C 2384576 UCFQYMKLDPWFHZ-IAEDUXEVSA-N 238.371 4.268 0 50 BIAA endogenous,in-man CC(C)N1[C@@H](c2ccccc2)[C@H]1c1ccccc1 2564794 QZCSIAPWHFXTLJ-JWTNVVGKSA-N 237.346 4.193 0 50 BIAA Cc1cc(Cl)cc2c(C=O)c(C(C)(C)C)[nH]c12 3675861 FMROCTROXVNFMQ-UHFFFAOYSA-N 249.741 4.240 0 50 BIAA CCC[C@H](O)CC[C@H]1[C@H](C)CCCC1(C)C 4764299 BVDMQAQCEBGIJR-RDBSUJKOSA-N 226.404 4.390 0 50 BIAA Clc1nccc2sc3ccccc3c12 335705 BJQSNVQRCKUHHP-UHFFFAOYSA-N 219.696 4.103 0 50 BIAA Clc1cc(Cl)cc(Nc2ccccn2)c1 401681 YDOCNAMDDJRIHE-UHFFFAOYSA-N 239.105 4.132 0 50 BIAA CC[C@@H](C)Cn1c(C(C)C)nc2ccccc21 608597 UBOUJZVCVJWNGL-GFCCVEGCSA-N 230.355 4.206 0 50 BIAA CCCCC(=O)Nc1c(C)cc(C)cc1Cl 1777581 AQUKDMWAWDJVSM-UHFFFAOYSA-N 239.746 4.086 0 50 BIAA C1=Cc2ccc(cc2)CCc2ccc(cc2)CC1 254292680 NAXXEIVXYPINKN-UHFFFAOYSA-N 234.342 4.431 0 50 BIAA Clc1ccc2oc(-c3ccccc3)nc2c1 257583 UVIBAJPAVLHXIC-UHFFFAOYSA-N 229.666 4.148 0 50 BIAA Cc1oc(-c2ccccc2)nc1-c1ccccc1 402048 KUHVAHAVYJKLRN-UHFFFAOYSA-N 235.286 4.317 0 50 BIAA CCc1ccc2[nH]c(C(C)(C)C)cc2c1 1518153 WTDXHPDCKAVUDA-UHFFFAOYSA-N 201.313 4.028 0 50 BIAA in-vitro O=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 459501 IYMCMUBLJQRCBD-UHFFFAOYSA-N 241.073 4.066 0 50 BIAA C[Si](C)(C)C([Si](C)(C)C)[Si](C)(C)C 170155834 BNZSPXKCIAAEJK-UHFFFAOYSA-N 232.592 4.450 0 50 BIAA in-vitro CC1=CC[C@@H]([C@H]2OC[C@H]3CC=C(C)[C@H]2C3)CC1 101138267 NFUGWSRCZPQFDC-ZJIFWQFVSA-N 232.367 4.104 0 50 BIAA Cc1cc(Cl)cc(Cl)c1C(F)F 263623393 HBPNRFMFJUSPPL-UHFFFAOYSA-N 211.038 4.239 0 50 BIAA CC[C@@H](C)c1ccccc1NC(=O)c1ccco1 568759 OEVGIRUIBFADBC-LLVKDONJSA-N 243.306 4.045 0 50 BIAA C[C@@H](Oc1ccccc1)[C@H](C)c1ccccc1 4557341 MALSLSNXQCKAKK-UONOGXRCSA-N 226.319 4.258 0 50 BIAA ClC1(Cl)[C@H]2C[C@H]3CC=CC[C@H](C[C@@H]21)C3 101046099 FCRZEMDJEUJEDT-NAKRPEOUSA-N 231.166 4.173 0 50 BIAA CC1(C)[C@]2(C)[C@@H]3CC[C@H]3[C@@]12c1ccccc1 253592832 ZJXXAOMDVFFYIE-VDERGJSUSA-N 212.336 4.010 0 50 BIAA CCCCCC[C@H](C)[S@@](=O)c1ccccc1 4790269 GJKMCRLLUDLOHL-BBRMVZONSA-N 238.396 4.153 0 50 BIAA C1=C(c2ccccc2)c2ccccc2CC1 1564626 JKTVTLYXBAHXCW-UHFFFAOYSA-N 206.288 4.065 0 50 BIAA CC(C)Oc1ccc(Cc2ccccc2)cc1 35287513 HQKAMSOVAMTHBP-UHFFFAOYSA-N 226.319 4.065 0 50 BIAA in-vitro Fc1cc(Cl)ccc1OCc1ccccc1 75881913 SKWOKOIDIZNZOX-UHFFFAOYSA-N 236.673 4.058 0 50 BIAA Cc1c(Cl)c(Cl)nc(Cl)c1Cl 333819 YQCKYMVJRWQJGU-UHFFFAOYSA-N 230.909 4.004 0 50 BIAA Brc1ccccc1Oc1ccccc1 2008390 RRWFUWRLNIZICP-UHFFFAOYSA-N 249.107 4.241 0 50 BIAA in-vitro CC(C)(C)c1ccc([C@H]2CCCCCN2)cc1 3734878 WAWDVBKVSNHTBJ-OAHLLOKOSA-N 231.383 4.189 0 50 BIAA in-vitro Cc1cccc(C)c1NC(=O)OC1CCCCC1 397308 LCVBDCQWFSWGBW-UHFFFAOYSA-N 247.338 4.185 0 50 BIAA Fc1cc(Cl)c(Cl)cc1C(F)(F)F 139973034 KMKCVPJFSWSMBH-UHFFFAOYSA-N 232.991 4.151 0 50 BIAA CC(=O)n1c2ccccc2c2cc(Cl)ccc21 2054120 PMSBNPQHYBIVLK-UHFFFAOYSA-N 243.693 4.108 0 50 BIAA c1ccc([C@@H]2SC[C@@H]3CCCC[C@@H]32)cc1 103151195 RVQGXWUCKKXRJV-IHRRRGAJSA-N 218.365 4.281 0 50 BIAA CC[C@@H](C)c1ccc(O)c(C(=O)C(C)(C)C)c1 232354885 CVDKURKMCHSBBD-SNVBAGLBSA-N 234.339 4.135 0 50 BIAA O=C(O)c1ccc(-c2cccc3ccccc23)cc1 2529009 JLHKJIKIQYSZAZ-UHFFFAOYSA-N 248.281 4.205 0 50 BIAA in-vitro CCc1c(Cl)c(C)c(Cl)c(O)c1Cl 393696 RXOQFAHAWHYIOQ-UHFFFAOYSA-N 239.529 4.223 0 50 BIAA in-vitro C[C@H](CC(=O)O)c1ccc(C2CCCCC2)cc1 5677217 LDAPXMKONPSPFA-GFCCVEGCSA-N 246.350 4.313 0 50 BIAA c1ccc(C(=C2CC2)c2ccccc2)cc1 117065307 WHNHNDHFSZUBCN-UHFFFAOYSA-N 206.288 4.282 0 50 BIAA CCCC[C@H](CC)CCCC[C@H](C)CO 2171318 GWLGHNGTPVNKTG-KBPBESRZSA-N 214.393 4.392 0 50 BIAA CO/C=C1\CC2c3ccccc3C1c1ccccc12 43762605 SQRLXPDROLRQBH-VAWYXSNFSA-N 248.325 4.198 0 50 BIAA C[C@H]1CC2c3ccccc3C1c1ccccc12 3127968 VGKMQAQJLBLDQD-OSSATUEASA-N 220.315 4.304 0 50 BIAA Clc1cc(Cl)c2c(Cl)cccc2n1 145776757 PVOFTAIVWVOBGR-UHFFFAOYSA-N 232.497 4.195 0 50 BIAA Nc1ccc(-c2ccc(Cl)cc2)cc1Cl 228832656 MBXLHNOCLJVZGU-UHFFFAOYSA-N 238.117 4.243 0 50 BIAA CC(C)[C@@H]1C[C@@H](C)CC[C@@H]1C1=CC=C[CH]1 1501069169 KKGKZZOOQHKYRK-CFVMTHIKSA-N 203.349 4.395 0 50 BIAA Clc1ccc(Nc2ccccn2)cc1Cl 401690 YRRWGGPPJWCDCS-UHFFFAOYSA-N 239.105 4.132 0 50 BIAA CCCCCC[C@H]1OC[C@H](c2ccccc2)O1 1677047 KTOWLVSBAQAKPG-CABCVRRESA-N 234.339 4.071 0 50 BIAA CCCC[C@@H](CC)CC[C@@H](O)CC(C)C 1690334 JKKBSZCOVNFRCQ-ZIAGYGMSSA-N 214.393 4.390 0 50 BIAA CC(C)(C)c1ccc([C@H](O)c2ccccc2)cc1 4242210 RIXWZJSPMCRTGU-MRXNPFEDSA-N 240.346 4.066 0 50 BIAA C=CC(=O)Nc1cc(C(C)C)ccc1C(C)C 1775998161 AFGKUXKYYRNTJM-UHFFFAOYSA-N 231.339 4.058 0 50 BIAA CCCC[C@H](CC)CCc1ccncc1 8701056 SDZDVGHEJYVEBQ-ZDUSSCGKSA-N 205.345 4.231 0 50 BIAA C[C@]12C[C@@H]1C2(c1ccccc1)c1ccccc1 101036657 OLHYIBROAZYOOC-HOTGVXAUSA-N 220.315 4.013 0 50 BIAA FC(F)(F)c1cccc(Cc2cccs2)c1 231429758 FOXWWDZCLLRDPC-UHFFFAOYSA-N 242.265 4.358 0 50 BIAA CC(C)n1c(-c2cccs2)nc2ccccc21 549956 LHBBKUPEXVSJOL-UHFFFAOYSA-N 242.347 4.346 0 50 BIAA CCc1ccccc1-c1ccccc1F 669385116 ZAHSTHSDOLTPMK-UHFFFAOYSA-N 200.256 4.055 0 50 BIAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1 112448 FTECJLOPKLYFII-MLGOLLRUSA-N 238.334 4.044 0 50 BIAA CCCCSc1cccc(Cl)c1 34061481 QNMYASOWUFMGMO-UHFFFAOYSA-N 200.734 4.232 0 50 BIAA Cc1cc(SCC2CC2)c2ccccc2n1 477352500 LBDJQOWIQFRAQE-UHFFFAOYSA-N 229.348 4.045 0 50 BIAA CC(C)SCCCOc1cccc(Cl)c1 2880461 QZONWJZXPFNHOW-UHFFFAOYSA-N 244.787 4.251 0 50 BIAA Oc1ccc(/C=C\c2ccnc3ccccc23)cc1 16474927 AMPIAJAEPGYBAA-YVMONPNESA-N 247.297 4.111 0 50 BIAA c1ccc(Cc2coc3ccccc23)cc1 1508921 BVQFHAIYRRWINS-UHFFFAOYSA-N 208.260 4.024 0 50 BIAA Clc1ccc([C@H]2CCCCCN2)c(Cl)c1 3735013 FSRIURIFQNNBGS-GFCCVEGCSA-N 244.165 4.198 0 50 BIAA in-vitro Cc1ccc2c(c1)[C@@H](C)[C@H](C)CC2(C)C 71787101 ZWBUFJZNYQTTRV-NEPJUHHUSA-N 202.341 4.416 0 50 BIAA C[Si](C)(C)CCCC[Si](C)(C)C 169817019 YCHWNWBSLGONGF-UHFFFAOYSA-N 202.490 4.443 0 50 BIAA Fc1cc(Cl)cc(Cl)c1C(F)F 263624911 VCOVJFYKTARMTE-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA CC1=Nc2ccccc2C1=CC=C1C=CN(C)C=C1 1857525180 OLPXQEGZLREYGL-UHFFFAOYSA-N 248.329 4.075 0 50 BIAA CC(=O)O[C@@H](C)CC/C=C(\C)CCC=C(C)C 2137477 BXGLLMNDXKACMT-UELRPHRMSA-N 238.371 4.411 0 50 BIAA biogenic CCSc1ccc(Cl)c(Cl)c1 95147694 MWCIQWVMHHRTPT-UHFFFAOYSA-N 207.125 4.105 0 50 BIAA CC[C@H]1CC[C@H](c2ccc(O)cc2)CC1 248169848 RGVBFENXGDCBAA-HAQNSBGRSA-N 204.313 4.076 0 50 BIAA in-vitro Clc1ccc(Nc2ccccc2)cc1 1759774 VPRIGCVCJPKVFZ-UHFFFAOYSA-N 203.672 4.084 0 50 BIAA CO[C@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C 5735745 HRGPYCVTDOECMG-RHBQXOTJSA-N 236.399 4.264 0 50 BIAA CC(C)Cn1c2ccccc2c2ccccc21 2486321 JRUNPBIGSDTGMY-UHFFFAOYSA-N 223.319 4.451 0 50 BIAA CCC(C)(C)c1ccc2c(C(=O)O)csc2c1 2559450 XSZVMLSOBKUTBD-UHFFFAOYSA-N 248.347 4.287 0 50 BIAA CCSC(=O)Nc1c(CC)cccc1CC 404902 BEXIWXUPYIJOMX-UHFFFAOYSA-N 237.368 4.096 0 50 BIAA CCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1 242390315 AKCZQKBKWXBJOF-JOCQHMNTSA-N 222.372 4.352 0 50 BIAA CCCc1c(C)nc2c(OC)cccc2c1Cl 229693 BQILUZZPBPFDJB-UHFFFAOYSA-N 249.741 4.158 0 50 BIAA CCC[C@H](O)CC[C@@H]1[C@H](C)CCCC1(C)C 4764292 BVDMQAQCEBGIJR-HZSPNIEDSA-N 226.404 4.390 0 50 BIAA CC[C@H](C)c1nc2ccccc2n1C(C)C 40417268 OMAVSFCJQGALNH-NSHDSACASA-N 216.328 4.131 0 50 BIAA CC(C)Oc1ccc(Cl)c(C(F)(F)F)c1 232710103 VFZAYBZPRDRJCW-UHFFFAOYSA-N 238.636 4.146 0 50 BIAA Cc1c(Cl)cc(Cl)cc1Br 63363104 SZUISTGVALPMKA-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA in-vitro FC(F)(F)Cc1c(Cl)cccc1Cl 66329391 IWVCYQDSZUAMEP-UHFFFAOYSA-N 229.028 4.098 0 50 BIAA in-vitro Cc1cc(C(C)(C)C)cc(C(=O)CC(C)C)c1O 110161558 IKMJDMPSRABPGY-UHFFFAOYSA-N 248.366 4.227 0 50 BIAA c1ccc(-c2cnc(-c3ccccc3)o2)cc1 105208 CNRNYORZJGVOSY-UHFFFAOYSA-N 221.259 4.009 0 50 BIAA in-vitro CC(F)(F)c1cc(Cl)ccc1Cl 72265654 QZQANILMAVIQTM-UHFFFAOYSA-N 211.038 4.105 0 50 BIAA CCCOc1ccc(Cl)c(C(F)(F)F)c1 261494082 PLRBKXHVDHQADK-UHFFFAOYSA-N 238.636 4.148 0 50 BIAA O=Cc1sccc1-c1c(F)cccc1Cl 725270326 GMRSHKASGJWNMA-UHFFFAOYSA-N 240.686 4.020 0 50 BIAA CC(=O)c1ccccc1-c1ccc2ccccc2n1 32578275 KLONHHNVJKKZGM-UHFFFAOYSA-N 247.297 4.104 0 50 BIAA Cc1cc(C)c(NC(=O)C2CCCCC2)c(C)c1 362587 IRKTZRFMOACZSI-UHFFFAOYSA-N 245.366 4.131 0 50 BIAA CCn1c(C)nc2cc(-c3ccccc3)ccc21 190979 UPSPQMOBHWEMRG-UHFFFAOYSA-N 236.318 4.032 0 50 BIAA c1ccc(Oc2nc3ccccc3s2)cc1 272043 MWTPXLULLUBAOP-UHFFFAOYSA-N 227.288 4.089 0 50 BIAA CC[C@H](C)c1cc(C(=O)CC(C)C)ccc1O 129729745 YEZQXNCHZMXUIV-NSHDSACASA-N 234.339 4.135 0 50 BIAA CC[C@@H](C(=O)O)C1CCC(C(C)(C)CC)CC1 714331382 BMYLHSDDICVZNV-WXRRBKDZSA-N 240.387 4.340 0 50 BIAA Cc1ccc(-c2cc3ccccn3c2C=O)cc1C 3673106 ISVFSGFTLQGSOW-UHFFFAOYSA-N 249.313 4.036 0 50 BIAA CC(C)c1cc(Cl)cc(Br)c1 141846792 NDEVAAUCGASYQG-UHFFFAOYSA-N 233.536 4.226 0 50 BIAA Cc1cccc(Oc2cccc(Cl)c2)c1 146810601 OYAZVSNCGOQGRT-UHFFFAOYSA-N 218.683 4.441 0 50 BIAA Cc1cccc(NC(=O)CC2CCCCC2)c1C 317049 ITSZRVCYSPIPFT-UHFFFAOYSA-N 245.366 4.212 0 50 BIAA CC[C@@H](C)c1ccc(-c2ccc(N)cc2)cc1 38069237 HFRKFHZQJCDVOC-GFCCVEGCSA-N 225.335 4.449 0 50 BIAA Clc1ccc(Cl)c(Cl)c1Cl 162000 GBDZXPJXOMHESU-UHFFFAOYSA-N 215.894 4.300 0 50 BIAA biogenic,in-vitro c1ccc2c(c1)Cc1cc3ccccc3cc1C2 1580852 WSXODQAKLVVOCS-UHFFFAOYSA-N 230.310 4.335 0 50 BIAA Clc1ncnc2scc(-c3ccccc3)c12 97771 WONOKVSIDWOIGC-UHFFFAOYSA-N 246.722 4.012 0 50 BIAA CCCCN[C@@H](C)CC[C@@H](C)Oc1ccccc1 5028656 PGCLEFQRVCOHAG-LSDHHAIUSA-N 249.398 4.012 0 50 BIAA Cc1ccc(C)c2c1CC[C@]13C=C[C@]21CC=CC3 71785971 DHXSFJCDEYWUKA-QZTJIDSGSA-N 236.358 4.394 0 50 BIAA Cc1ccc(Cl)c(Cl)c1Br 263624638 SEAUBQTYSTVQJM-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA CC1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 50701 FZTOIOYDPXSQDM-MRXNPFEDSA-N 236.318 4.014 0 50 BIAA biogenic c1ccc2c([C@H]3CCCCCN3)cccc2c1 3734971 QMIHOXXZQNCPJA-MRXNPFEDSA-N 225.335 4.045 0 50 BIAA CC(C)(C)c1ccc2nccc(Cl)c2c1 35731087 KRVMLZMNINVLIV-UHFFFAOYSA-N 219.715 4.186 0 50 BIAA in-vitro CC[C@H](C)c1ccc(NC(=O)c2ccco2)cc1 101748 XPZCULVCKWTPTD-NSHDSACASA-N 243.306 4.045 0 50 BIAA CC(=O)O[C@@H](C(C)C)[C@H](c1ccccc1)C(C)C 393385 MVQPFILRDGGKLE-HOTGVXAUSA-N 248.366 4.014 0 50 BIAA C(=C/c1nc2ccccc2s1)\c1ccccc1 4154664 LCIISWPXOZNVIG-ZHACJKMWSA-N 237.327 4.467 0 50 BIAA Cc1ccc(C)c(-c2cc3ccccn3c2C=O)c1 3673100 MBVIGMMMHZBRJX-UHFFFAOYSA-N 249.313 4.036 0 50 BIAA Fc1cc(Cl)c(C(F)F)c(Cl)c1 263623274 GDUSUQRCKRSYJM-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA CCCC[C@H](CC)C[C@H]1CCCC[C@@H]1O 4577505 NAPNXSKYWJFVIE-MJBXVCDLSA-N 212.377 4.144 0 50 BIAA in-vitro Fc1c(Cl)cc(Cl)cc1OC(F)(F)F 263623908 LSKZGAQHFKLBCN-UHFFFAOYSA-N 248.990 4.031 0 50 BIAA Cc1c(-c2ccccc2)n[nH]c1-c1ccccc1 5360436 GODJIHYACPNRIJ-UHFFFAOYSA-N 234.302 4.052 0 50 BIAA Fc1ccc(Cl)c(Cl)c1C(F)F 263623730 KFFXYRYAWAABTH-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA Cc1cn2cc(-c3ccccc3Cl)nc2s1 433054 HIGWRBCZQNVCSN-UHFFFAOYSA-N 248.738 4.025 0 50 BIAA CCCC[C@H](CC)[C@@H]1O[C@@H](C)CC(C)(C)O1 13563781 RNNZTHKVAQBLJZ-RWMBFGLXSA-N 228.376 4.133 0 50 BIAA Cc1c(Br)ccc(Cl)c1Cl 81169517 FNRIGXVAVWLNKH-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA Clc1ccc(Cl)c(OC2CCCC2)c1 132397256 VFNSNXIXCOVXCZ-UHFFFAOYSA-N 231.122 4.315 0 50 BIAA CC(C)[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@@H]21 239432891 WUODFZJMRMJWIS-QXSJWSMHSA-N 234.383 4.327 0 50 BIAA biogenic Fc1cc(Cl)cc(OCc2ccccc2)c1 261494200 RTEMURMZGBNUCC-UHFFFAOYSA-N 236.673 4.058 0 50 BIAA COc1cc(C(F)(F)F)c(Cl)cc1Cl 263620158 DNBBCDSATAHBPV-UHFFFAOYSA-N 245.027 4.021 0 50 BIAA Clc1ccc(SCc2ccccc2)nc1 78317373 XFCRKJZILQVXJT-UHFFFAOYSA-N 235.739 4.027 0 50 BIAA Cc1ccc(-c2ccc(C)c(F)c2)cc1F 148263761 IYMRUCWHSKSPEM-UHFFFAOYSA-N 218.246 4.249 0 50 BIAA C[C@@H](NCc1ccccc1)C12CCC(CC1)CC2 408525935 SDUMQRGCLNQHIH-HPUBIQBYSA-N 243.394 4.135 0 50 BIAA CC(C)n1c2ccccc2c2ccccc21 2003980 LSZJZNNASZFXKN-UHFFFAOYSA-N 209.292 4.375 0 50 BIAA O=C(Nc1ccccc1)O[C@@H]1CCC=CCCC1 18268142 SRUBMSPCARYMFS-CQSZACIVSA-N 245.322 4.124 0 50 BIAA CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 67665 WGJPGMJLARWHRK-UHFFFAOYSA-N 248.366 4.190 0 50 BIAA in-vitro Oc1cccc(-c2ccc(Cl)c(Cl)c2)c1 6092485 FCXOWNOEJINOLM-UHFFFAOYSA-N 239.101 4.366 0 50 BIAA Cc1c(Cl)cc(C(F)(F)F)cc1Cl 144798251 YJSHWTREZKRDEI-UHFFFAOYSA-N 229.028 4.321 0 50 BIAA Cc1ccc(-c2ccc(C=O)cc2C)c(C)c1 161628654 BRKWBSRBPMEBML-UHFFFAOYSA-N 224.303 4.091 0 50 BIAA COc1cccc2c1Sc1ccccc1S2 400087 GOBVYINQRVPRKX-UHFFFAOYSA-N 246.356 4.311 0 50 BIAA CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1 2525613 NPGUSEJJJVVVME-UHFFFAOYSA-N 230.694 4.210 0 50 BIAA Cc1ccc(Nc2ccccc2C)c(C)c1 144534172 NCCQDZNBYWMIES-UHFFFAOYSA-N 211.308 4.355 0 50 BIAA CC1(C)CCC=C(c2csc(C=O)c2)C1 725244995 CPLMIWLLDSZCEJ-UHFFFAOYSA-N 220.337 4.154 0 50 BIAA CC(C)SC(=O)Nc1cccc(Cl)c1 395193 ZHMQCGPAXRLYEW-UHFFFAOYSA-N 229.732 4.014 0 50 BIAA CC[C@H](C)[C@@H]1CCC[C@H]([C@@H](C)CC)C1=O 4774886 DAHPLMKJYAYVAZ-ZDEQEGDKSA-N 210.361 4.064 0 50 BIAA Cc1nc(-c2ccccc2)c(-c2ccccc2)o1 120004 QLQIWRCWPJRJJA-UHFFFAOYSA-N 235.286 4.317 0 50 BIAA in-vitro CCCCc1ccc(C(OCC)OCC)cc1 2166898 VZIJDIWCWDYVFM-UHFFFAOYSA-N 236.355 4.101 0 50 BIAA in-vitro Oc1c(Cl)c(Cl)cc(Cl)c1Cl 1504178 KEWNKZNZRIAIAK-UHFFFAOYSA-N 231.893 4.006 0 50 BIAA in-vitro ClC1(Cl)[C@@H]2C[C@H]3CC=CC[C@@H](C3)C[C@H]21 71785614 FCRZEMDJEUJEDT-UKKRHICBSA-N 231.166 4.173 0 50 BIAA FC(F)(F)CCSc1cccc(Cl)c1 96024735 STNDFMAVEDRELC-UHFFFAOYSA-N 240.677 4.385 0 50 BIAA C1=C(c2cncc3ccccc23)CCCC1 309202306 YRWHATBAMOEFIT-UHFFFAOYSA-N 209.292 4.192 0 50 BIAA CCCCCC[C@@H](C)c1ccc(N)cc1 71773070 XVEWWCYIJBFELT-GFCCVEGCSA-N 205.345 4.343 0 50 BIAA Clc1cccc2c(Br)cccc12 71256794 BAVFSLRKLODSBJ-UHFFFAOYSA-N 241.515 4.256 0 50 BIAA Cc1cccc(OCCCSC(C)C)c1C 2842671 DSHJYDOUUGHCHL-UHFFFAOYSA-N 238.396 4.214 0 50 BIAA Cc1ccc(Nc2ccc(C)c(C)c2N)c(C)c1 1160377810 XNMLCVRUBYIWBV-UHFFFAOYSA-N 240.350 4.246 0 50 BIAA Oc1ccc(-c2ccc3ccccc3c2)cc1 1671629 NIRHUNSXEDESLN-UHFFFAOYSA-N 220.271 4.212 0 50 BIAA in-vivo Cc1ccc(Cl)c2c(C=O)c(C(C)(C)C)[nH]c12 3675595 YBBVIAHIBSNGRU-UHFFFAOYSA-N 249.741 4.240 0 50 BIAA Cc1cccc(SCCC(F)(F)F)c1 96024695 ZYZJYDNRULWIQA-UHFFFAOYSA-N 220.259 4.040 0 50 BIAA CC(C)[C@@H]1CC[C@@H](C)C=C1[Si](C)(C)C 169827488 BCVBHZODXNIAEP-NEPJUHHUSA-N 210.437 4.492 0 50 BIAA CCOc1ccc(C(C)(C)C)cc1Cl 198831444 QCVGDGPELQMXJD-UHFFFAOYSA-N 212.720 4.036 0 50 BIAA Fc1cc(Cl)c(Cl)c(C(F)F)c1 263624347 PNRRBCCKCGZGMZ-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA Cc1ccc(C(F)(F)C(F)(F)F)cc1Cl 725378391 NSLUWZCAVUYANO-UHFFFAOYSA-N 244.590 4.303 0 50 BIAA C/C(=C\c1ccc(F)cc1)c1ccccc1 71782949 IOLPRVBOSNZVCU-VAWYXSNFSA-N 212.267 4.386 0 50 BIAA CC1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4[C@H]([C@@H]31)[C@]42C 100195855 WCEIQUQVIOGRBF-YTDSDZJUSA-N 204.357 4.105 0 50 BIAA in-vitro CC(C)c1ccc(NC(=O)c2ccccc2)cc1 335796 HWVROWYWWUNAGI-UHFFFAOYSA-N 239.318 4.062 0 50 BIAA CC(C)(CCCc1ccccc1)c1ccncc1 34404946 UKLLFNSJCWFKFV-UHFFFAOYSA-N 239.362 4.382 0 50 BIAA CC[C@H](C)c1ccc(O)c(C(=O)CC(C)C)c1 200422570 VTJHXXTUGWOCFA-NSHDSACASA-N 234.339 4.135 0 50 BIAA Oc1ccccc1-c1cccc2ccccc12 65340069 NTRXCTZXSALJEY-UHFFFAOYSA-N 220.271 4.212 0 50 BIAA CC(C)(C)OC(=O)Nc1cccc2ccccc12 7610483 SCDGPDBWNRGGIX-UHFFFAOYSA-N 243.306 4.187 0 50 BIAA CCCSC(=O)Nc1cccc(Cl)c1 2161851 SLIOGZBKHPSYOD-UHFFFAOYSA-N 229.732 4.015 0 50 BIAA CC(C)c1cc(C(=O)Nc2ccccc2)cs1 12382885 XNCOFGBYOAXPHZ-UHFFFAOYSA-N 245.347 4.124 0 50 BIAA CC1=CC[C@@H](N[C@@H](C)c2cc(C)oc2C)CC1 252497636 QLMUXMWVBPOYQT-GXTWGEPZSA-N 233.355 4.046 0 50 BIAA CCOc1cc(Cl)cc(Cl)c1OC(C)C 261494195 RSHQVGBKOHMHHK-UHFFFAOYSA-N 249.137 4.179 0 50 BIAA CCCCCOc1cccc(Br)c1 19230408 OBQNJTVFDRDHFT-UHFFFAOYSA-N 243.144 4.018 0 50 BIAA CC1(C)CCCc2c1[nH]c1c(Cl)cccc21 86851150 BMDYJEQBBMVLMR-UHFFFAOYSA-N 233.742 4.435 0 50 BIAA Cc1ccc(-c2[nH]c3ccccc3c2C=O)c(C)c1 3675807 LDYUCNAJESBDSZ-UHFFFAOYSA-N 249.313 4.264 0 50 BIAA CCCC[C@@H](CC)COC(=O)c1ccccc1 2046489 UADWUILHKRXHMM-CYBMUJFWSA-N 234.339 4.060 0 50 BIAA biogenic C[C@H](C[C@@](C)(O)c1ccccc1)c1ccccc1 3132618 HBKUXQBRVFQOJS-RHSMWYFYSA-N 240.346 4.088 0 50 BIAA FC(F)(F)Cc1ccc(Cl)c(Cl)c1 66329394 TXZNHPZUQSPIGP-UHFFFAOYSA-N 229.028 4.098 0 50 BIAA CC1(C)COC(c2ccc(C(C)(C)C)cc2)OC1 391401 MLLYYQUOIBFFGE-UHFFFAOYSA-N 248.366 4.056 0 50 BIAA Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O 1845965 ZZZRZBIPCKQDQR-UHFFFAOYSA-N 220.356 4.296 0 50 BIAA c1ccc(Cc2cccc3ccccc23)cc1 1999367 KTHUKEZOIFYPEH-UHFFFAOYSA-N 218.299 4.431 0 50 BIAA Cc1cccc(NC(=O)Nc2cccs2)c1C 5135509 JYVIJIUWAIHSNC-UHFFFAOYSA-N 246.335 4.009 0 50 BIAA CCCCOc1cc(Cl)cc(Cl)c1F 261493392 AERMBQUATQENCB-UHFFFAOYSA-N 237.101 4.311 0 50 BIAA O=C(Nc1ccc2ccccc2c1)c1ccccc1 61518 PBVHCWSPPOGLNA-UHFFFAOYSA-N 247.297 4.092 0 50 BIAA CC(=O)c1ccc2c(c1)[C@H](C)c1ccccc1-2 3132301 NFLPRFYNFXKRLI-SNVBAGLBSA-N 222.287 4.021 0 50 BIAA S=c1[nH]c2ccccc2n1C1CCCCC1 5687941 DTPHNYFVOAAXFP-UHFFFAOYSA-N 232.352 4.204 0 50 BIAA CC[C@H](C)[C@@H]1CCC[C@H]([C@H](C)CC)C1=O 25625110 DAHPLMKJYAYVAZ-MPZDIEGVSA-N 210.361 4.064 0 50 BIAA C[C@]12C[C@H]3C[C@](C)(C1)C[C@@](Br)(C3)C2 307013140 QUCXLVDIVQWYJR-HUVAQWKNSA-N 243.188 4.130 0 50 BIAA CCCCOc1ccc2ccccc2c1 2170183 CDMIQAIIIBPTRK-UHFFFAOYSA-N 200.281 4.019 0 50 BIAA in-vitro CCCC[C@H](CC)[C@@H]1O[C@H](C)CC(C)(C)O1 4124619 RNNZTHKVAQBLJZ-FRRDWIJNSA-N 228.376 4.133 0 50 BIAA CCSc1ccc(C(C)=O)c(Cl)c1Cl 169959 XQSKSCLAIKCMEB-UHFFFAOYSA-N 249.162 4.308 0 50 BIAA Oc1ccc(Cl)cc1-c1ccc(Cl)s1 156856179 UFIMRRJBTZMKLO-UHFFFAOYSA-N 245.130 4.428 0 50 BIAA Cc1ccc(-c2ccc3ccccc3n2)cc1 1020847 WOVRXMQYJDFRON-UHFFFAOYSA-N 219.287 4.210 0 50 BIAA Cc1cc(C)c2c(c1)[C@@H](C)CC(C)(C)N2 59296075 CXEPKPZJCOEADT-NSHDSACASA-N 203.329 4.001 0 50 BIAA Cc1c(Cc2ccccc2)[nH]c2ccccc12 1226818 IJCUBGSXWJAIOE-UHFFFAOYSA-N 221.303 4.067 0 50 BIAA Cc1cccc(NCc2cccc3ccccc23)n1 4182891 CIWDBJDPJSIWRA-UHFFFAOYSA-N 248.329 4.155 0 50 BIAA FC(F)(F)c1cc(-n2cccc2)ccc1Cl 1519700 QEYGWTNMONJLST-UHFFFAOYSA-N 245.631 4.150 0 50 BIAA CC[C@H](c1ccccc1)c1nc2ccccc2[nH]1 435804 NDXNZXLZPKHWHB-CYBMUJFWSA-N 236.318 4.105 0 50 BIAA CCc1ccc(-c2cc3ccccn3c2)cc1 1199512 JUYXHZNGDLGJMP-UHFFFAOYSA-N 221.303 4.169 0 50 BIAA CC(C)(C)NC(c1ccccc1)c1ccccc1 5284063 GHRLPDHBSLMZLG-UHFFFAOYSA-N 239.362 4.164 0 50 BIAA CSc1c(Cl)cc(C)cc1Cl 263623365 GUYLCBUXGZIJJZ-UHFFFAOYSA-N 207.125 4.024 0 50 BIAA S=C(/C=C/c1ccccc1)Nc1ccccc1 5331557 AOHWPONOODGCAY-VAWYXSNFSA-N 239.343 4.139 0 50 BIAA C1=CC=Cc2cc3ccccc3cc2C=C1 71785973 LEJMABGWTPLFIC-UHFFFAOYSA-N 204.272 4.436 0 50 BIAA C[C@@]1(N2CCCC2)CCCC[C@@H]1c1ccccc1 96026931 ZEOJUVPTJURYEC-IAGOWNOFSA-N 243.394 4.199 0 50 BIAA CC[C@H](C)Nc1ccc(N[C@@H](C)CC)cc1 57576 FSWDLYNGJBGFJH-RYUDHWBXSA-N 220.360 4.107 0 50 BIAA Cc1ccc(C(C)(C)C)cc1Br 1559243 VEIYGWKHCOGECS-UHFFFAOYSA-N 227.145 4.055 0 50 BIAA in-vitro CC(=O)c1cc(C(C)(C)CC(C)(C)C)ccc1O 110161494 XFGUFWRJCCQMCX-UHFFFAOYSA-N 248.366 4.309 0 50 BIAA CC1(C)O[C@@H]2c3ccccc3[C@@]3(C)CC[C@H]1C[C@@H]23 239310438 IKOLIGYNXYWECM-ZYIUAKIQSA-N 242.362 4.224 0 50 BIAA biogenic CC[C@H](C)c1ccccc1NC(=O)c1ccco1 568760 OEVGIRUIBFADBC-NSHDSACASA-N 243.306 4.045 0 50 BIAA CC(C)CCC(=O)c1ccc(C(F)(F)F)cc1 55200001 ROHCWUUJCPYTBZ-UHFFFAOYSA-N 244.256 4.324 0 50 BIAA Cc1cccc(Oc2ccccc2Cl)c1 60026136 YFKJREOTKLWVBY-UHFFFAOYSA-N 218.683 4.441 0 50 BIAA C[Si](C)(C)/C=C/Sc1ccccc1 169837963 RPKCTBAUYYZYSY-MDZDMXLPSA-N 208.402 4.170 0 50 BIAA CCN(c1cccc(C)c1)c1ccccc1C 1107574 ARJUMDCFZHIWTD-UHFFFAOYSA-N 225.335 4.461 0 50 BIAA Cc1cc(C)cc([C@@H](C)c2ccccc2)c1 2167570 LVUFHDXEVLCSII-AWEZNQCLSA-N 210.320 4.455 0 50 BIAA CC(F)(F)c1ccc(Cl)cc1Cl 72265650 CNYNOBPPFWUEKA-UHFFFAOYSA-N 211.038 4.105 0 50 BIAA CSc1ccc(NC(C)(C)C(C)C)cc1 257373217 RGBSXLLWUFVSJD-UHFFFAOYSA-N 223.385 4.255 0 50 BIAA Sc1ccc(Oc2ccc(S)cc2)cc1 20028149 WREGWRFRXHKFGE-UHFFFAOYSA-N 234.345 4.056 0 50 BIAA CC(C)(C)c1ccc([C@@H]2CCCCCN2)cc1 2582654 WAWDVBKVSNHTBJ-HNNXBMFYSA-N 231.383 4.189 0 50 BIAA in-vitro C[C@@H]1S[C@H](C)[C@]23CC=CC[C@@]12CCCC3 257356553 IYGPWYRVAFXFBF-XJFOESAGSA-N 222.397 4.407 0 50 BIAA c1ccc2c(CCc3ccncc3)cccc2c1 1592123 DGCKIKSJIWOPOP-UHFFFAOYSA-N 233.314 4.020 0 50 BIAA Cc1ccc(S[C@H]2C[C@H]3CC[C@H]2C3)cc1 100821912 GKSINZIJUQNPOG-OBJOEFQTSA-N 218.365 4.276 0 50 BIAA CC(C)=CCC[C@](C)(O)[C@H]1CC=C(C)CC1 968461 RGZSQWQPBWRIAQ-GJZGRUSLSA-N 222.372 4.230 0 50 BIAA biogenic,in-man CC1=CC[C@@H]2[C@H]3[C@H]1[C@]2(C)CCCC3(C)C 101107037 HICYDYJTCDBHMZ-UKTARXLSSA-N 204.357 4.415 0 50 BIAA CC(C)COc1cc(Cl)ccc1Cl 105655341 NTMVADKPHVUFKK-UHFFFAOYSA-N 219.111 4.028 0 50 BIAA CC(=S)N(c1ccccc1)c1ccccc1 409918 OCNLQPFWJFXVDA-UHFFFAOYSA-N 227.332 4.172 0 50 BIAA CC(=O)O[C@@H](C(C)C)[C@@H](c1ccccc1)C(C)C 393386 MVQPFILRDGGKLE-CVEARBPZSA-N 248.366 4.014 0 50 BIAA Cc1ccc(-c2cccc(C(=O)O)c2)cc1Cl 4204213 XVCKUUQPBZDSMP-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro CC[C@H](C)C[C@](C)(CC)c1ccc(O)cc1 71769529 RYIHVIPUIXFRNI-WFASDCNBSA-N 220.356 4.496 0 50 BIAA Brc1ccc2ccc3c(c2c1)C=CC3 71787020 VGJWETSLWCXVBI-UHFFFAOYSA-N 245.119 4.172 0 50 BIAA C[Si](C)(Cc1ccccc1)Cc1ccccc1 169817816 PHSNFACJRATEMO-UHFFFAOYSA-N 240.422 4.259 0 50 BIAA c1ccc2sc(OC3CCCCC3)nc2c1 405644 BDTPJCONPRVWHE-UHFFFAOYSA-N 233.336 4.008 0 50 BIAA CCC(C)(C)C(=O)Nc1cccc(Cl)c1C 456243 KIPCXBLRHNWCSN-UHFFFAOYSA-N 239.746 4.023 0 50 BIAA CC[C@@H](C)c1ccc(NC(=O)NC(C)(C)C)cc1 6742593 KIUZMQXMBBEUKB-LLVKDONJSA-N 248.370 4.120 0 50 BIAA O=Cc1ccc(-c2cccc(Cl)c2Cl)o1 58994 DFXHLUMKJNNXSE-UHFFFAOYSA-N 241.073 4.066 0 50 BIAA in-vitro CC(C)CCN(CCC(C)C)CCC(C)C 1845869 QKVUSSUOYHTOFQ-UHFFFAOYSA-N 227.436 4.427 0 50 BIAA in-vitro CCC(=O)N[C@@H](CC)c1ccc([C@@H](C)CC)cc1 6699609 JAIIEBZMJHEPPD-WFASDCNBSA-N 247.382 4.177 0 50 BIAA CC[C@H](C)c1ccc(O)c(C(=O)C(C)(C)C)c1 232354887 CVDKURKMCHSBBD-JTQLQIEISA-N 234.339 4.135 0 50 BIAA C[C@H](Nc1ccc(Cl)cc1N)c1ccccc1 310738 YQIFYGBTRHDLNI-JTQLQIEISA-N 246.741 4.095 0 50 BIAA Cc1cc2c(s1)sc1ccccc12 329953 ZJSOZBWBRZJFFQ-UHFFFAOYSA-N 204.319 4.424 0 50 BIAA CCc1ccc(C(=O)c2ccc(Cl)cc2)cc1 4242446 HTDCCGJLLNCMIB-UHFFFAOYSA-N 244.721 4.133 0 50 BIAA Cc1cc(C)c(-c2cnc3ccccc3n2)c(C)c1 32590461 CQOJFGMYUDYYHJ-UHFFFAOYSA-N 248.329 4.222 0 50 BIAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H]([C@@H]1CCCCC1=O)C2 252694060 HSJYMPWZFSRNHA-JFILPPLUSA-N 234.383 4.208 0 50 BIAA biogenic Brc1cccc(C2=CCCC2)c1 65337141 USXUPETZMALJMA-UHFFFAOYSA-N 223.113 4.016 0 50 BIAA in-vitro CC(C)(C)c1ccc(S)c(Br)c1 36533052 RDGNFARYBQWIFB-UHFFFAOYSA-N 245.185 4.035 0 50 BIAA CC(C)(C)[C@@H]1CCC[C@@H](C(C)(C)C)C1=O 1589897 BTNIGSUBTBPFBN-GHMZBOCLSA-N 210.361 4.064 0 50 BIAA O=C(CCCCc1ccccc1)c1ccccc1 1695218 DBLFABLNCUNXAR-UHFFFAOYSA-N 238.330 4.282 0 50 BIAA biogenic CCCC[C@H](c1ccccc1)[C@H]1CCCCN1 96027003 LBGJCDLOHYQBPP-HZPDHXFCSA-N 231.383 4.103 0 50 BIAA C[C@H]1CC[C@@H](C)c2[nH]c3ccc(F)cc3c21 675076269 MXVNMGGIMYIGQG-DTWKUNHWSA-N 217.287 4.308 0 50 BIAA Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1481993 NLZUEZXRPGMBCV-UHFFFAOYSA-N 220.356 4.296 0 50 BIAA endogenous,world Cc1cc(C)cc([C@H](O)c2ccc(Cl)cc2)c1 4242427 UVIRYAXWYKVCIH-OAHLLOKOSA-N 246.737 4.039 0 50 BIAA CCOC(/C=C(\C)CCC=C(C)C)OCC 25720989 NTXGFKWLJFHGGJ-ACCUITESSA-N 226.360 4.078 0 50 BIAA Fc1cccc(Oc2ccc(Cl)cc2)c1 196969996 WACTXIDHNPLSPI-UHFFFAOYSA-N 222.646 4.271 0 50 BIAA COc1c(C=O)cc(C(C)(C)C)cc1C(C)(C)C 2389312 SWCHIZAAFNBZED-UHFFFAOYSA-N 248.366 4.103 0 50 BIAA in-vitro c1ccc(CCCSc2ccccc2)cc1 1635638 UJRJBPIWQWWQMB-UHFFFAOYSA-N 228.360 4.412 0 50 BIAA in-vitro CC[C@H](C)N(C(=O)Nc1ccccc1)[C@@H](C)CC 6741352 NBEPXXNATRUTSU-STQMWFEESA-N 248.370 4.118 0 50 BIAA CC1=Cc2c(cccc2-c2ccccc2)C1 71606568 ASGNRCDZSRNHOP-UHFFFAOYSA-N 206.288 4.313 0 50 BIAA Cc1sccc1-c1cc(F)ccc1F 675069416 HBDLGYFPMPYMNF-UHFFFAOYSA-N 210.248 4.002 0 50 BIAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1 112451 FTECJLOPKLYFII-LRDDRELGSA-N 238.334 4.044 0 50 BIAA Clc1ccc2c(c1)Nc1ccccc1CC2 4104206 MHUXTOYYIDFXRF-UHFFFAOYSA-N 229.710 4.182 0 50 BIAA in-vitro CCCCCC[C@H](C)Cc1ccncc1 8701032 KNFNPLAXQNYYKE-ZDUSSCGKSA-N 205.345 4.231 0 50 BIAA Fc1ccc(-c2ccc(F)c(Cl)c2)cc1 669380963 UKYONYLOHKYCBH-UHFFFAOYSA-N 224.637 4.285 0 50 BIAA CCCc1c(C)nc2ccc(OC)cc2c1Cl 291365 OTODQSPNHDRBET-UHFFFAOYSA-N 249.741 4.158 0 50 BIAA Cc1ccc(NC(=O)O[C@@H]2CCCC[C@H]2C)cc1 397354 IBSKPMFVVUOPBA-TZMCWYRMSA-N 247.338 4.122 0 50 BIAA C[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 238467689 BJZMMIXFCRXWOU-QMMMGPOBSA-N 219.715 4.261 0 50 BIAA Cc1ccc(NC(=O)CC(C)(C)C)cc1Cl 30834 KEHPKOUEWOEWMM-UHFFFAOYSA-N 239.746 4.023 0 50 BIAA C[C@@H](CC(=O)c1ccccc1)c1ccccc1 978795 GIVFXLVPKFXTCU-ZDUSSCGKSA-N 224.303 4.063 0 50 BIAA in-vitro C[C@@H](Nc1ccc(Cl)cc1N)c1ccccc1 310739 YQIFYGBTRHDLNI-SNVBAGLBSA-N 246.741 4.095 0 50 BIAA CSCSc1cc(Cl)ccc1Cl 2160009 MZRAFEGCIFFMAY-UHFFFAOYSA-N 239.192 4.406 0 50 BIAA C=Cc1cc(C(F)(F)F)ccc1Cl 80440295 BMLFZKHZAPQTAE-UHFFFAOYSA-N 206.594 4.002 0 50 BIAA in-vitro C[C@@]1(N2CCCC2)CCCC[C@H]1c1ccccc1 96026933 ZEOJUVPTJURYEC-DLBZAZTESA-N 243.394 4.199 0 50 BIAA C[Si](C)(C)C1[C@H]2C=C[C@H]1c1ccccc12 169837002 AKWCRYUCXXDVIR-STQMWFEESA-N 214.384 4.146 0 50 BIAA Cc1ccc2nc(Oc3ccccc3)ccc2c1 185692 OVVQKALJLGIVSI-UHFFFAOYSA-N 235.286 4.336 0 50 BIAA C(=C/c1cc(-c2ccccc2)[nH]n1)\c1ccccc1 4005640 AYIXOEBJAWFCQC-VAWYXSNFSA-N 246.313 4.247 0 50 BIAA CC(C)CCC[C@@H](C)NC(=O)Nc1ccccc1 6023151 MUNJCZHQMBBWTB-CYBMUJFWSA-N 248.370 4.023 0 50 BIAA CCc1cccc2cc(C(C)(C)C)[nH]c12 1517336 DWZODHPZMHYREZ-UHFFFAOYSA-N 201.313 4.028 0 50 BIAA in-vitro C[C@@H](CN[C@H](C)c1ccccc1)c1ccccc1 20081835 REPAKRQZOFEESX-LSDHHAIUSA-N 239.362 4.141 0 50 BIAA Cc1c(S[C]=N)cc(C(C)C)c(O)c1Cl 409415868 LDZPXYFADFJLHU-UHFFFAOYSA-N 242.751 4.054 0 50 BIAA CC(C)(C)c1cccc(-c2cccc(C=O)c2)c1 725270174 YFBSFRIKOWHIHJ-UHFFFAOYSA-N 238.330 4.464 0 50 BIAA Clc1ccc([C@H]2Cc3ccccc3N2)cc1 2534053 WCTNQKRXFOYQLO-CQSZACIVSA-N 229.710 4.049 0 50 BIAA in-vitro CC(C)=CCC[C@H](C)[C@@H]1C=C[C@@](C)(O)CC1 43762293 VVCHIOKYQRUBED-RRFJBIMHSA-N 222.372 4.086 0 50 BIAA endogenous,in-man CC(C)(C)NCCCCCCOc1ccccc1 71291093 NDAYISISLRAFEE-UHFFFAOYSA-N 249.398 4.014 0 50 BIAA COc1cncc(-c2ccc(C(C)(C)C)cc2)c1 85477145 DDEIYPWNXNQMMN-UHFFFAOYSA-N 241.334 4.055 0 50 BIAA in-vitro Clc1ccc(-c2nc3ccccc3o2)cc1 281630 NTMAGNRMERGORC-UHFFFAOYSA-N 229.666 4.148 0 50 BIAA CCCC[C@H](CC)C(=O)Nc1cccc(CC)c1 2114444 SXQCDYKBQHAYLJ-AWEZNQCLSA-N 247.382 4.404 0 50 BIAA CC(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 4216848 VYQSSWZYPCCBRN-HZSPNIEDSA-N 240.387 4.037 0 50 BIAA endogenous,in-man Fc1cc(Cl)cc(NCc2ccsc2)c1 124902116 QTZIEGBTHCKCHO-UHFFFAOYSA-N 241.718 4.153 0 50 BIAA CCCn1c2ccccc2c2ccccc21 1872695 QAWLNVOLYNXWPL-UHFFFAOYSA-N 209.292 4.205 0 50 BIAA CC(C)CP(CC(C)C)CC(C)C 2560570 DAGQYUCAQQEEJD-UHFFFAOYSA-N 202.322 4.436 0 50 BIAA CCCCOc1cc(Cl)cc(Cl)c1 81145177 MMWQPFRTOTVVCV-UHFFFAOYSA-N 219.111 4.172 0 50 BIAA CC(C)(C)C1CCC(CO)([Si](C)(C)C)CC1 169832175 JMMBTAHBAYCDKY-UHFFFAOYSA-N 242.479 4.294 0 50 BIAA CC1=CC[C@@H]([C@H](C)Cc2ccc(O)cc2)CC1 1694896 WSZBBEBJRASQNV-UKRRQHHQSA-N 230.351 4.317 0 50 BIAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1 112445 FTECJLOPKLYFII-BLLLJJGKSA-N 238.334 4.044 0 50 BIAA Sc1ccc(Oc2ccc(Cl)cc2)cc1 36532984 AFXSLKKTDUYDIR-UHFFFAOYSA-N 236.723 4.421 0 50 BIAA CC1(C)CCCc2cc3occc3cc21 34383132 FTSOECSRHXASSN-UHFFFAOYSA-N 200.281 4.047 0 50 BIAA Cc1c[nH]c2cc(OCc3ccccc3)ccc12 144594602 ZIMDFNSSSFQCJX-UHFFFAOYSA-N 237.302 4.055 0 50 BIAA CC(C)C(=O)N(c1ccccc1)c1ccccc1 437768 MCHBSCOEBHAUDR-UHFFFAOYSA-N 239.318 4.007 0 50 BIAA Cc1ccc(NC(=O)CC2CCCCC2)c(C)c1 516033 QXEQVIOKZDNNLO-UHFFFAOYSA-N 245.366 4.212 0 50 BIAA CC/C=C\C=C\CCCCCCOC(C)=O 5190065 LLRZUAWETKPZJO-SCFJQAPRSA-N 224.344 4.022 0 50 BIAA biogenic,in-vitro S=c1nc(-c2cc3ccccc3s2)cc[nH]1 5771095 JNFPKKUBHFIIGS-UHFFFAOYSA-N 244.344 4.021 0 50 BIAA Cc1c(C)c2c(c3c1CCCC3)CCCC2 71782889 RVOHRACMQPXPLA-UHFFFAOYSA-N 214.352 4.061 0 50 BIAA ClC1=CC2c3ccccc3C1c1ccccc12 1712291 SYZTYABTKLVWAU-UHFFFAOYSA-N 238.717 4.400 0 50 BIAA CC(C)Oc1ccc(C(F)(F)F)cc1Cl 238152879 WTSXALLSMXUNNC-UHFFFAOYSA-N 238.636 4.146 0 50 BIAA c1ccc(-c2c[nH]c(-c3ccccc3)c2)cc1 1705899 FSBPQTRUHOMNPG-UHFFFAOYSA-N 219.287 4.349 0 50 BIAA in-vitro c1csc(C2(N3CCCCC3)CCCCC2)c1 2131 JUZZEWSCNBCFRL-UHFFFAOYSA-N 249.423 4.393 0 50 BIAA investigational C[Si](C)(C)SCCS[Si](C)(C)C 170158463 CBRFJNLREFDKBD-UHFFFAOYSA-N 238.570 4.123 0 50 BIAA in-vitro C[C@@H]1CC[C@@H]2[C@H](C3=C1CC[C@H]3C)C2(C)C 57989145 NUQDPKOFUKFKFD-BGOOENEXSA-N 204.357 4.415 0 50 BIAA CC[C@H](C)[C@@H]1CCC[C@@H]([C@H](C)CC)C1=O 25625097 DAHPLMKJYAYVAZ-RNJOBUHISA-N 210.361 4.064 0 50 BIAA C[C@@H](N=O)C(C)(c1ccccc1)c1ccccc1 71779229 GVFBXGLUVMOQCS-CYBMUJFWSA-N 239.318 4.148 0 50 BIAA CC1=NN(c2ccccc2)[C@H](c2ccccc2)C1 50702 FZTOIOYDPXSQDM-INIZCTEOSA-N 236.318 4.014 0 50 BIAA biogenic Cc1cccc(-c2nc3cc(Cl)ccc3o2)c1 1163367 WNZSXBYUAPPOBQ-UHFFFAOYSA-N 243.693 4.457 0 50 BIAA CC1C[C@@H](C(C)(C)C)C(=O)[C@H](C(C)(C)C)C1 1589901 LDPDMUPXRDWOPE-VXGBXAGGSA-N 224.388 4.310 0 50 BIAA FC(F)(F)c1ccc(Oc2ccccc2)cc1 2382360 UZJUDUZMPNCXPF-UHFFFAOYSA-N 238.208 4.498 0 50 BIAA CC(C)(C)C(=O)c1cccc2ccccc12 967231 AKEIBGQQTJYSAN-UHFFFAOYSA-N 212.292 4.069 0 50 BIAA CCCc1nc2ccccc2n1CCC(C)C 1473050 BRNCRVZCUNBSPG-UHFFFAOYSA-N 230.355 4.035 0 50 BIAA FC(F)(F)c1ccccc1OC1CCCC1 95495560 WAWHKNAJAPOELT-UHFFFAOYSA-N 230.229 4.027 0 50 BIAA CC(C)(C)c1ccc(-c2cccc(N)c2)cc1 12480339 QWSQIALAIVRXNJ-UHFFFAOYSA-N 225.335 4.233 0 50 BIAA in-vitro C1=C[C@]23CCCC[C@]12c1ccccc1CC3 71785722 HGCRANFVUNZHFU-HZPDHXFCSA-N 210.320 4.001 0 50 BIAA Cc1ccc2sc(-c3ccccc3)nc2c1 77596 CIRWUZNDHHSHSU-UHFFFAOYSA-N 225.316 4.272 0 50 BIAA Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1N 3878713 OHZPRQIBOVMYQG-UHFFFAOYSA-N 241.378 4.045 0 50 BIAA Cc1ccc2c(c1)[C@H](C)[C@H](C)CC2(C)C 71787100 ZWBUFJZNYQTTRV-VXGBXAGGSA-N 202.341 4.416 0 50 BIAA CC1=Nc2c(ccc3c2N=C(C)C3(C)C)C1(C)C 4744770 MQYUUQUQYBSANT-UHFFFAOYSA-N 240.350 4.454 0 50 BIAA Fc1cc(Cl)c(Cl)c(OC(F)(F)F)c1 263623221 FRNIHMAIAORPOC-UHFFFAOYSA-N 248.990 4.031 0 50 BIAA FC(F)(F)c1c(Cl)cccc1Cl 2034557 MKSYCGMWKMMQPN-UHFFFAOYSA-N 215.001 4.012 0 50 BIAA in-vitro Cc1cc(Cl)ccc1NC(=O)SC(C)C 396760 ZPTPZTNABFPJRC-UHFFFAOYSA-N 243.759 4.322 0 50 BIAA CC(C)(C)c1ccc(O)c(-c2ccccc2)c1 1733616 IYPYKRAEQZVXSC-UHFFFAOYSA-N 226.319 4.357 0 50 BIAA C[C@@H]1[C@H]2C[C@@H](C[C@@H]2c2ccccc2O)C1(C)C 216008452 RJZHQMOKFMOSQY-ZMJPVWNMSA-N 230.351 4.178 0 50 BIAA biogenic Fc1ccccc1Oc1ccccc1Cl 226180977 LCBSSQHSWBKGLD-UHFFFAOYSA-N 222.646 4.271 0 50 BIAA CCCCCC[C@@]1(C)OC[C@H](c2ccccc2)O1 1682273 ZYMAQLGBEVTHJC-CVEARBPZSA-N 248.366 4.461 0 50 BIAA FC(F)(F)c1ccc(Cl)c(-n2cccc2)c1 1519677 QUXWHTWIYGCPOL-UHFFFAOYSA-N 245.631 4.150 0 50 BIAA CC1=Nc2ccc3ccccc3c2C1(C)C 1042104 WJZSZXCWMATYFX-UHFFFAOYSA-N 209.292 4.223 0 50 BIAA biogenic,in-vitro CC(C)Oc1cccc(-c2ncccc2Cl)c1 32593063 MELZBLLMZHHKBX-UHFFFAOYSA-N 247.725 4.189 0 50 BIAA Cc1ccccc1OCCCCSC(C)C 2842564 DZDDMVJDSPVJER-UHFFFAOYSA-N 238.396 4.296 0 50 BIAA OCCCCCCCCCCCCCCCO 4600152 ZBPYFGWSQQFVCJ-UHFFFAOYSA-N 244.419 4.042 0 50 BIAA CCC[C@@H](C)C(=O)Nc1cccc(Cl)c1C 30879 BIQFQMXWTRNYFM-SECBINFHSA-N 239.746 4.023 0 50 BIAA CC(C)c1ccc(CNCc2cccs2)cc1 5019536 IZEIGBAIQYBFDJ-UHFFFAOYSA-N 245.391 4.161 0 50 BIAA C[C@]1(N2CCCC2)CCCC[C@@H]1c1ccccc1 96026930 ZEOJUVPTJURYEC-SJORKVTESA-N 243.394 4.199 0 50 BIAA CCCCOc1cc(Cl)ccc1Cl 105830782 JIWDBLGZVDBPTN-UHFFFAOYSA-N 219.111 4.172 0 50 BIAA CC(C)(C)c1nc2ccc(Cl)c(S)c2o1 201262396 WFWJSXGIQCRPEJ-UHFFFAOYSA-N 241.743 4.067 0 50 BIAA CCCCCC[C@@H](C)Cc1ccncc1 8701031 KNFNPLAXQNYYKE-CYBMUJFWSA-N 205.345 4.231 0 50 BIAA CC(C)(C)c1ccc(C(F)(F)F)cc1 71791940 AAHQWGQDFWPRNY-UHFFFAOYSA-N 202.219 4.003 0 50 BIAA CC1(C)CCNc2cc(Cl)c(Cl)cc21 242548454 LLZRJCKMXIWQEC-UHFFFAOYSA-N 230.138 4.087 0 50 BIAA CCC1CCC([C@H]2CC[C@H](C(=O)O)CC2)CC1 242592349 OQIHEFMTIUJJET-XTWLIDDBSA-N 238.371 4.094 0 50 BIAA Clc1cccc(-c2cc3ccccn3c2)c1 433069 JQWNANQEZWXSNW-UHFFFAOYSA-N 227.694 4.260 0 50 BIAA CC(=O)c1ccccc1Sc1ccccc1 2584152 OGVCOPRVGBYJPO-UHFFFAOYSA-N 228.316 4.040 0 50 BIAA CSc1cc(C)cc(Cl)c1Cl 263623154 FEDARGKTQLZAKX-UHFFFAOYSA-N 207.125 4.024 0 50 BIAA COc1ccc(Cl)cc1-c1cc(C)nc(C)c1 1245813963 JVTBTBCEZQDCGS-UHFFFAOYSA-N 247.725 4.027 0 50 BIAA CC(C)Oc1c(Cl)cc(Cl)cc1Cl 214238475 NGHLOECEBHAJSF-UHFFFAOYSA-N 239.529 4.434 0 50 BIAA FCCCCCN1CCC(c2ccccc2)CC1 244858672 VQCHUXYNKBAROK-UHFFFAOYSA-N 249.373 4.006 0 50 BIAA Cc1ccc(Nc2nccc3ccccc23)cc1 406550 YIFSKYAYMLEEOQ-UHFFFAOYSA-N 234.302 4.287 0 50 BIAA Cc1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1 32152123 SBHSHIFLFAKJNW-UHFFFAOYSA-N 219.372 4.172 0 50 BIAA Cc1ccc(-c2cc(F)ccc2F)cc1F 675069659 KFTLNPDKJVEPHO-UHFFFAOYSA-N 222.209 4.079 0 50 BIAA CCC[C@@H](C)C(=O)Nc1ccc(C)c(Cl)c1 30893 WGVWLKXZBUVUAM-SNVBAGLBSA-N 239.746 4.023 0 50 BIAA in-vitro CCCCc1ccc2[nH]c3c(c2c1)CCCC3 5310396 FQZVSXUADCEADM-UHFFFAOYSA-N 227.351 4.389 0 50 BIAA O=C1CCc2c(-c3ccccc3)oc3cccc1c23 44126167 DTUJKDJMLIZXPI-UHFFFAOYSA-N 248.281 4.229 0 50 BIAA Fc1c(Cl)cc(Cl)cc1C(F)F 263625237 XZMAPGQGPQOYBL-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA Cc1cc(Cl)c2ccc(Cl)c(C)c2n1 178060 FGFQQASKLBXKQZ-UHFFFAOYSA-N 226.106 4.158 0 50 BIAA in-vitro CCCC[C@@H](CC)CC[C@H](O)CC(C)C 1690332 JKKBSZCOVNFRCQ-KGLIPLIRSA-N 214.393 4.390 0 50 BIAA CCCCC(=O)c1ccc(Cl)cc1Cl 22001500 XVWXSWROOLWNCJ-UHFFFAOYSA-N 231.122 4.366 0 50 BIAA in-vitro Clc1ncnc2sc(-c3ccccc3)cc12 97779 WJFATWIQZZNARY-UHFFFAOYSA-N 246.722 4.012 0 50 BIAA in-vitro CCCC(=O)OC/C=C(\C)CCC=C(C)C 1677814 ZSBOMYJPSRFZAL-JLHYYAGUSA-N 224.344 4.022 0 50 BIAA biogenic,in-vitro C[C@@H](CN(C)C)c1ccc(-c2ccccc2)cc1 96027860 SMPHLVSDIGYIFC-AWEZNQCLSA-N 239.362 4.019 0 50 BIAA CCOc1c(Cl)cc(Cl)cc1OC(C)C 261494454 YCBKICHRWANFDN-UHFFFAOYSA-N 249.137 4.179 0 50 BIAA CCC[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@H]21 239377533 OBNQXLKCOCUQDR-FXUDXRNXSA-N 234.383 4.471 0 50 BIAA biogenic CCCCCC(=CC(=O)OC)CCCCC 757190693 BUQVKEQCDBEVQW-UHFFFAOYSA-N 226.360 4.246 0 50 BIAA Cc1ccccc1NC(=O)CCC1CCCCC1 311277 IAPMPUJZGBXIKG-UHFFFAOYSA-N 245.366 4.294 0 50 BIAA Brc1ccc2oc3ccccc3c2c1 3875601 CRJISNQTZDMKQD-UHFFFAOYSA-N 247.091 4.349 0 50 BIAA Oc1ccccc1-c1cc2ccccc2s1 65340041 HOUFEXIRIOTXIY-UHFFFAOYSA-N 226.300 4.274 0 50 BIAA CCC1c2ccccc2CCc2ccccc21 71785376 UHDIPMFNEZORMB-UHFFFAOYSA-N 222.331 4.327 0 50 BIAA Cc1cc(C)cc(C(=O)c2cccc(Cl)c2)c1 4242431 OCPWBOXLLXYQCF-UHFFFAOYSA-N 244.721 4.188 0 50 BIAA c1ccc(CCSc2ccccc2)cc1 1635637 VRWWJIACGVONTQ-UHFFFAOYSA-N 214.333 4.021 0 50 BIAA Clc1ccc(C2SCCCS2)cc1 2023553 DMMIKGLVFJCJDY-UHFFFAOYSA-N 230.785 4.209 0 50 BIAA Clc1cccc(Oc2ccccc2)c1 6116088 BMURONZFJJPAOK-UHFFFAOYSA-N 204.656 4.132 0 50 BIAA Fc1cc(OCc2ccccc2)ccc1Cl 75881914 ZDSZIEBJUFOROH-UHFFFAOYSA-N 236.673 4.058 0 50 BIAA c1ccc(CCCCCCc2ccncc2)cc1 34404972 LVCNBWAYVWWARU-UHFFFAOYSA-N 239.362 4.427 0 50 BIAA Cc1c(C(=O)O)cccc1-c1ccc(Cl)cc1 65350337 IOANQHIWHOQHRC-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro CC(C)[Si](C(C)C)(C(C)C)n1ccc(O)c1 261493809 JVNNMCVAOADMJG-UHFFFAOYSA-N 239.435 4.217 0 50 BIAA c1ccc(CSc2ccsc2)cc1 281125 RXFWJTQDRXCGPY-UHFFFAOYSA-N 206.335 4.040 0 50 BIAA Cc1cc(C)c(-c2csc(C=O)c2)c(C)c1 725245904 NSBSWJGKJMPEBJ-UHFFFAOYSA-N 230.332 4.153 0 50 BIAA Cc1cccc(NC(=O)O[C@H]2CCCC[C@@H]2C)c1 397313 IRXGFSJOTYGZAS-JSGCOSHPSA-N 247.338 4.122 0 50 BIAA CC[C@@](C)(c1ccccc1)[C@@H](O)c1ccccc1 3132894 YJZHUAAIWMOILI-IRXDYDNUSA-N 240.346 4.088 0 50 BIAA CCCCC(=O)c1ccc(Cl)c(Cl)c1 15020536 DAQIQOIKLVJWKH-UHFFFAOYSA-N 231.122 4.366 0 50 BIAA in-vitro O=C1CCCCCCCCCCCCC[C@@H]1O 25625537 UCPNHIPCCLLQGA-AWEZNQCLSA-N 240.387 4.001 0 50 BIAA c1ccc2c(c1)CC[C@H]1CCCCC[C@H]1C2 71785729 PZCLYPYHCOEKMT-HIFRSBDPSA-N 214.352 4.372 0 50 BIAA CC(C)N(C)C(c1ccccc1)c1ccccc1 96026348 UFSOYFWYMPRXCJ-UHFFFAOYSA-N 239.362 4.116 0 50 BIAA Cc1ccc(-c2nc3ccccc3s2)cc1 506835 JVPGYYNQTPWXGE-UHFFFAOYSA-N 225.316 4.272 0 50 BIAA in-vitro COc1cc(F)cc(-c2ccc(SC)cc2)c1 85477039 VZWOBFKLJLVVIP-UHFFFAOYSA-N 248.322 4.223 0 50 BIAA in-vitro Cc1cc(Cl)cc2c3c([nH]c12)CCCC3 675075553 ALBWHHFDRDXNTK-UHFFFAOYSA-N 219.715 4.009 0 50 BIAA Cc1cc(Cl)c2ccc(C(F)(F)F)cc2n1 2564317 KQXIMYKBHAMAAM-UHFFFAOYSA-N 245.631 4.215 0 50 BIAA in-vitro COc1ccc(-c2ccc(C)c(Cl)c2)cc1 74937802 TVMCRMXGSKSRJZ-UHFFFAOYSA-N 232.710 4.324 0 50 BIAA in-vitro CC[C@@]1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@H]3[C@]21C 252007485 PTZXKJVXMGQINX-BPKGMFCQSA-N 226.363 4.400 0 50 BIAA Clc1ccc(CN2CCCCCCC2)cc1 293747 JLBYTIIALXZRKA-UHFFFAOYSA-N 237.774 4.106 0 50 BIAA Cc1ccc(-c2cc3ccccc3[nH]2)cc1 1225147 VPXGIHGJJJBJFP-UHFFFAOYSA-N 207.276 4.143 0 50 BIAA in-vitro Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1N 1235908 KOENVNBHHIFQKL-UHFFFAOYSA-N 219.372 4.172 0 50 BIAA CSc1nc2c(ccc3ccccc32)s1 1508953 NCJSBVUUUHBCQS-UHFFFAOYSA-N 231.345 4.171 0 50 BIAA in-vitro Cc1cc(C(C)(C)C)cc(C(=O)C(C)(C)C)c1O 110161554 AJPWDKLYXQNAHP-UHFFFAOYSA-N 248.366 4.227 0 50 BIAA CCO[C@@H](C)c1ccc(-c2c(C)noc2C)cc1 1529089637 RNWGKLFEVQKIOB-NSHDSACASA-N 245.322 4.056 0 50 BIAA c1ccc2c(c1)SCc1c-2[nH]c2ccccc12 6892 ZGOOPZVQMLHPFM-UHFFFAOYSA-N 237.327 4.441 0 50 BIAA in-vitro Cc1cc(Nc2ccccc2)nc2ccccc12 324415 JYLUOGCGSAIZGR-UHFFFAOYSA-N 234.302 4.287 0 50 BIAA CCCCC(CCO)(CCCC)c1ccncc1 8701003 HKORZLPKADJLNQ-UHFFFAOYSA-N 249.398 4.082 0 50 BIAA CC(C)NCc1ccc(-c2ccccc2Cl)o1 10436383 UPNHRZRFGQSJSZ-UHFFFAOYSA-N 249.741 4.098 0 50 BIAA Fc1cc(OC(F)(F)F)cc(Cl)c1Cl 263623616 JAIWVHYUWMDJEH-UHFFFAOYSA-N 248.990 4.031 0 50 BIAA CCCC(=O)OC/C=C(/C)CCC=C(C)C 1850911 ZSBOMYJPSRFZAL-RAXLEYEMSA-N 224.344 4.022 0 50 BIAA endogenous,in-man C=C(c1ccccc1)c1cccc(Cl)c1 71613800 MLZBESJTTHZAST-UHFFFAOYSA-N 214.695 4.402 0 50 BIAA in-vitro CCCCC/C(=C\c1ccccc1)COC(C)=O 4582590 CMJSVJIGLBDCME-FOWTUZBSSA-N 246.350 4.213 0 50 BIAA Cc1cc(Br)c(C(C)(C)C)s1 953047268 XWGKJFMNZDKARP-UHFFFAOYSA-N 233.174 4.117 0 50 BIAA Cc1ccc(-c2noc(C3CCCCC3)n2)cc1 430489 JCBIAXCBYPBXPI-UHFFFAOYSA-N 242.322 4.093 0 50 BIAA C[C@H](N[C@H](C)c1ccccc1)c1ccccc1 1729681 NXLACVVNHYIYJN-OKILXGFUSA-N 225.335 4.098 0 50 BIAA biogenic,in-vitro Cc1ccc(/C=C/c2ccc(C)cc2)cc1 2508285 KINZBJFIDFZQCB-VAWYXSNFSA-N 208.304 4.474 0 50 BIAA in-vitro COc1ccc(-c2ccc3cc(C)ccc3n2)cc1 400146 PQLJYPMDFWKOSF-UHFFFAOYSA-N 249.313 4.219 0 50 BIAA Fc1cccc(-c2nc3cc(Cl)ccc3o2)c1 544766 BLCRVLWEAJIWAV-UHFFFAOYSA-N 247.656 4.287 0 50 BIAA c1ccc([C@@H]2CCCC[C@@H]2N2CCCCC2)cc1 33646819 YURAYUDSMXHYMT-IRXDYDNUSA-N 243.394 4.199 0 50 BIAA CC1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@H]3[C@@]12C 101037601 ZJXXAOMDVFFYIE-BFJAYTPKSA-N 212.336 4.010 0 50 BIAA Fc1ccc(-c2ccc(Cl)cc2F)cc1 669380681 PKRZZRVYJIKFEQ-UHFFFAOYSA-N 224.637 4.285 0 50 BIAA Cc1cccc(C)c1Nc1nc2ccccc2o1 108811 QLNZRNGQASKYDW-UHFFFAOYSA-N 238.290 4.188 0 50 BIAA CCCCCSc1nc2ccccc2o1 71773992 GWLPVAWULLAUBQ-UHFFFAOYSA-N 221.325 4.110 0 50 BIAA NCCc1ccc(-c2ccccc2)c2ccccc12 96027414 VQAXFAQIOUZHLA-UHFFFAOYSA-N 247.341 4.008 0 50 BIAA CC(C)SCCCOc1ccccc1Cl 2880399 BQCULVRHDQGXHZ-UHFFFAOYSA-N 244.787 4.251 0 50 BIAA CCC(C)(C)c1ccc(O)c(C(=O)C(C)(C)C)c1 110161472 NLYKNIUOWWZJCF-UHFFFAOYSA-N 248.366 4.309 0 50 BIAA CC(=O)c1[nH]c2ccccc2c1-c1ccccc1 54770 RGULCBCGRUAKKZ-UHFFFAOYSA-N 235.286 4.038 0 50 BIAA Brc1ccc(C2CCCCC2)cc1 1694410 LVIJLEREXMVRAN-UHFFFAOYSA-N 239.156 4.497 0 50 BIAA in-vitro CC1C[C@H](C(C)(C)C)C(O)[C@@H](C(C)(C)C)C1 3139058 OIXQKWDQCODZGF-ZFQMDJOTSA-N 226.404 4.102 0 50 BIAA in-vitro Fc1c(C(F)F)ccc(Cl)c1Cl 263624575 RSASBSVWVMHYFT-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA CC(C)Oc1ccc2cc(Cl)ccc2c1 261494275 TZLPKYCBEXCWFO-UHFFFAOYSA-N 220.699 4.280 0 50 BIAA CCCCCSc1ccc(C(C)=O)cc1 5046383 WAJYAZBDIZDEPV-UHFFFAOYSA-N 222.353 4.172 0 50 BIAA CCCc1ccc(-c2ccc(F)cc2C=O)cc1 233391063 KBBRFHQFBNWSOY-UHFFFAOYSA-N 242.293 4.258 0 50 BIAA CCc1ccc(-c2[nH]c3ccccc3c2C=O)cc1 3675811 XMCFKXRZUZSAFW-UHFFFAOYSA-N 249.313 4.210 0 50 BIAA CC1=C(C)C[C@]23CCCC[C@]2(CSC3)C1 45027900 MKNVDAKDLCJBDW-OKILXGFUSA-N 222.397 4.410 0 50 BIAA CC(=O)c1ccccc1Nc1cccc(C)c1C 147965160 VBIZUKRIAWKHQE-UHFFFAOYSA-N 239.318 4.250 0 50 BIAA CC(=O)c1ccc2sc3ccccc3c2c1 266152 NTHRMQKFNGUJPH-UHFFFAOYSA-N 226.300 4.257 0 50 BIAA Cc1ccc(SC(=O)Nc2ccccc2)cc1 400021 DEOCPFBVSXMOQA-UHFFFAOYSA-N 243.331 4.319 0 50 BIAA FC(F)(F)c1ccc(C(F)(F)F)c(Cl)c1 2566828 IDNVTCBYGYOPKJ-UHFFFAOYSA-N 248.553 4.378 0 50 BIAA in-vitro Cc1c2cccc1CCc1cccc(c1C)CC2 3132373 XDIVCUQNKLDSAS-UHFFFAOYSA-N 236.358 4.187 0 50 BIAA Cc1ccc(C)c2c1CC[C@@]13C=C[C@@]21CC=CC3 71785970 DHXSFJCDEYWUKA-ROUUACIJSA-N 236.358 4.394 0 50 BIAA Fc1ccc(OCc2ccccc2)c(Cl)c1 75881900 OTLZNNLQTGAQCK-UHFFFAOYSA-N 236.673 4.058 0 50 BIAA in-vitro CC(C)CCC[C@H](C)CCNC(C)(C)C 3121668 VPIHVFYAYCJFPS-ZDUSSCGKSA-N 213.409 4.227 0 50 BIAA CCCCOc1c(F)c(C)cc(Cl)c1F 261493408 AMHXZVSNNCPGRQ-UHFFFAOYSA-N 234.673 4.106 0 50 BIAA CCc1ccc(C(=O)c2cccc(Cl)c2)cc1 4242444 ZCWDNKZZXWHWLW-UHFFFAOYSA-N 244.721 4.133 0 50 BIAA CO/C=C1/CC2c3ccccc3C1c1ccccc12 71786372 SQRLXPDROLRQBH-QXMHVHEDSA-N 248.325 4.198 0 50 BIAA c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 49079159 XACJBFHSZJWBBP-UHFFFAOYSA-N 212.336 4.154 0 50 BIAA in-vitro Cc1cnnc(-c2ccc(C(C)(C)C)cc2)c1C 2100482619 MGIKWXVOMHILMX-UHFFFAOYSA-N 240.350 4.058 0 50 BIAA CCc1cc2c(cc1C=O)C(C)(C)CCC2(C)C 3080774 QCWQUWUCARNNRI-UHFFFAOYSA-N 244.378 4.411 0 50 BIAA CC(C)[C@@H]1CC[C@H](C)C=C1[Si](C)(C)C 169827492 BCVBHZODXNIAEP-RYUDHWBXSA-N 210.437 4.492 0 50 BIAA Cc1cc(NCc2ccccc2)nc2ccccc12 55460 JUEAKQUMMBNRJE-UHFFFAOYSA-N 248.329 4.155 0 50 BIAA Cc1ccc(-c2ccc(C(F)F)s2)cc1N 1875339876 BFSUHDJAMJIEKW-UHFFFAOYSA-N 239.290 4.243 0 50 BIAA c1ccc(-c2csc(-c3ccccc3)n2)cc1 380876 MIECVJDZXBUVSN-UHFFFAOYSA-N 237.327 4.477 0 50 BIAA O=C(CCc1ccccc1)c1ccc(Cl)cc1 1690837 GQNOPFDKLUGQEC-UHFFFAOYSA-N 244.721 4.156 0 50 BIAA CC[C@H](C)c1ccc(-c2nncc(C)c2C)cc1 2100543308 PAOHEBUYZJAOAB-NSHDSACASA-N 240.350 4.274 0 50 BIAA CC1=C[C@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12 101049191 BYUGMMVWPCHDPA-RNFRBKRXSA-N 242.215 4.164 0 50 BIAA CC1=Nc2ccccc2/C1=C\C=C1C=CN(C)C=C1 334156978 OLPXQEGZLREYGL-NVNXTCNLSA-N 248.329 4.075 0 50 BIAA Cc1ccc(-c2nc3ccccc3o2)cc1C 367020 VTKOFHKKQRPKTG-UHFFFAOYSA-N 223.275 4.112 0 50 BIAA CC(C)(C)c1ccccc1NC(=O)C1CCCC1 5443260 MIHCWSMNBUURFJ-UHFFFAOYSA-N 245.366 4.113 0 50 BIAA CCCSc1c(Cl)cccc1Cl 98214285 LYWMMUZISOQRAQ-UHFFFAOYSA-N 221.152 4.496 0 50 BIAA c1ccc(-c2ccc([C@@H]3CCCCN3)cc2)cc1 2582626 WQIHYIUYBRGORU-KRWDZBQOSA-N 237.346 4.168 0 50 BIAA C[C@@H]1S[C@H](C)[C@@]23CC=CC[C@]12CCCC3 104288065 IYGPWYRVAFXFBF-CRWXNKLISA-N 222.397 4.407 0 50 BIAA CCCCCC[C@@H](C)OC(=S)SC 3075313 JRBNJBTXYRBRLA-SECBINFHSA-N 220.403 4.010 0 50 BIAA CCCCCC(=O)Nc1cccc2ccccc12 4745495 WWCYIHPKOXDRJX-UHFFFAOYSA-N 241.334 4.359 0 50 BIAA biogenic CC[C@](C)(CCC(C)C)c1ccc(O)cc1 39120672 BGLUSMSXKMBLFS-OAHLLOKOSA-N 220.356 4.496 0 50 BIAA in-vitro CC(C)NCc1ccc(-c2cccc(Cl)c2)o1 10436256 BIMPHTFFPYZOSW-UHFFFAOYSA-N 249.741 4.098 0 50 BIAA C[C@H](CN[C@H](C)c1ccccc1)c1ccccc1 20081836 REPAKRQZOFEESX-HUUCEWRRSA-N 239.362 4.141 0 50 BIAA c1cc2cc(-c3ccc(C4CCC4)cc3)c[nH]c-2n1 1240395002 NZANFGJBEPXCHI-UHFFFAOYSA-N 248.329 4.449 0 50 BIAA Cc1c(Cl)c(C)c2ccccc2c1C 3122097 QCMWOXIQRCELJI-UHFFFAOYSA-N 204.700 4.418 0 50 BIAA CCSc1cc(Cl)ccc1Cl 96024769 AZOPUXWZEFZGPQ-UHFFFAOYSA-N 207.125 4.105 0 50 BIAA C[C@H]1CC[C@H](C)c2c1[nH]c1c(F)cccc21 675076583 PEZKBPIUGLTUEX-IUCAKERBSA-N 217.287 4.308 0 50 BIAA CSc1cc(C)c(Cl)c(Cl)c1 263625438 ZZFALPRAIBLKQL-UHFFFAOYSA-N 207.125 4.024 0 50 BIAA CCCC[C@H](CC)COC(=O)c1ccccc1 1562393 UADWUILHKRXHMM-ZDUSSCGKSA-N 234.339 4.060 0 50 BIAA biogenic CC1=C(C)C(C)(C2C=CC=C2)C(C)=C1C 238730546 AQUDGCKVVDYFMS-UHFFFAOYSA-N 200.325 4.421 0 50 BIAA CCCc1ccc(-c2ccc(C(=O)O)cc2)cc1 157084 HCPBURTZSXRGBN-UHFFFAOYSA-N 240.302 4.004 0 50 BIAA in-vitro Cc1ccc(-c2cc3c4cccn4ccn3c2)cc1 225170 WGPJPUPUPBZLIK-UHFFFAOYSA-N 246.313 4.167 0 50 BIAA Cc1nc(-c2ccc(Cl)cc2)c(C)s1 32131486 JCIYECLJFNFOBG-UHFFFAOYSA-N 223.728 4.080 0 50 BIAA in-vitro CC1(C)C[C@]23C=C(Cl)[C@]2(CC=CC3)C1 95892833 OQQKRWNELKKTNI-STQMWFEESA-N 208.732 4.266 0 50 BIAA Clc1cc(Cl)c(-n2cccc2)cc1Cl 4237602 BGRPZLOKPMGFJJ-UHFFFAOYSA-N 246.524 4.438 0 50 BIAA Cc1ccsc1-c1cccc(-c2cc[nH]n2)c1 20598864 MPMFZJLLJUOJOP-UHFFFAOYSA-N 240.331 4.114 0 50 BIAA CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1 1609418 RGZSQWQPBWRIAQ-LSDHHAIUSA-N 222.372 4.230 0 50 BIAA endogenous,in-man Oc1cccc(-c2cccc(C(F)(F)F)c2)c1 16946996 YLPOORUJYGDZAC-UHFFFAOYSA-N 238.208 4.078 0 50 BIAA Cc1ccc2nc(C(F)(F)F)cc(Cl)c2c1 1717150 ZLSXNETUGWRDSH-UHFFFAOYSA-N 245.631 4.215 0 50 BIAA in-vitro Fc1ccc(-c2cc3ccnc(Cl)c3[nH]2)cc1 95802934 GQKVEKVONYHUHX-UHFFFAOYSA-N 246.672 4.022 0 50 BIAA CC[C@H](C)c1cccc([C@H](C)CC)c1O 2037231 FHTGJZOULSYEOB-PHIMTYICSA-N 206.329 4.419 0 50 BIAA biogenic,in-vitro Clc1ccc2oc3ccccc3c2c1 4798194 PRKTYWJFCODJOA-UHFFFAOYSA-N 202.640 4.239 0 50 BIAA in-vitro Cc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1 36942755 PNUDBSZABWYHHK-UHFFFAOYSA-N 244.721 4.074 0 50 BIAA Cc1ccc(C(=S)Sc2ccccc2)cc1 330220 SXAXFMXBQAXALW-UHFFFAOYSA-N 244.384 4.463 0 50 BIAA Cc1ccc(C)c(-c2[nH]c3ccccc3c2C=O)c1 3675808 KXTKWYFVMVNZJZ-UHFFFAOYSA-N 249.313 4.264 0 50 BIAA Clc1ccc(C2=CCc3ccccc32)cc1 71773946 BVZGIRYOHYSOLI-UHFFFAOYSA-N 226.706 4.328 0 50 BIAA CC[C@H](C)c1ccc(NC(=O)NC(C)(C)C)cc1 6742594 KIUZMQXMBBEUKB-NSHDSACASA-N 248.370 4.120 0 50 BIAA Cc1ccc(OCc2ccccc2)c(Cl)c1 113184526 AFYSEZGEAPLWKD-UHFFFAOYSA-N 232.710 4.227 0 50 BIAA Nc1ccccc1Sc1ccc(Cl)cc1 4521137 JZLUOCTZACJYNR-UHFFFAOYSA-N 235.739 4.073 0 50 BIAA Clc1cc(Cl)c2c(Cl)ccnc2c1 26894023 WWFMSYKATMDLJP-UHFFFAOYSA-N 232.497 4.195 0 50 BIAA CO[C@H](C)c1cccc(-c2ncccc2Cl)c1 67514046 DNFHHJUSCDQOAQ-SNVBAGLBSA-N 247.725 4.109 0 50 BIAA O=C1C[C@H]2CCCCCCCCC[C@@H](C1)C2 43763681 XKWGWHJOUPKQTI-OKILXGFUSA-N 222.372 4.496 0 50 BIAA C[C@@H]1[C@@H](Nc2nc3ccccc3o2)CCC[C@H]1C 245225642 ZZSAEVPJQASIEZ-WOPDTQHZSA-N 244.338 4.064 0 50 BIAA CSc1cc(Cl)cc(Cl)c1C 238406050 GMCMJFNINYQWMG-UHFFFAOYSA-N 207.125 4.024 0 50 BIAA CC(C)[C@@]1(C)[C]2[CH][CH][CH][C]2[C@H]2C[C@H]1C2(C)C 104306582 GYAVKGRIQPNDEX-YCPHGPKFSA-N 215.360 4.100 0 50 BIAA ClC(Cl)(c1ccccc1)c1ccccc1 1670021 OPTDDWCXQQYKGU-UHFFFAOYSA-N 237.129 4.365 0 50 BIAA in-vitro FC(F)(F)c1cccc(C(F)(F)F)c1Cl 2540137 QULONSINRUUAHY-UHFFFAOYSA-N 248.553 4.378 0 50 BIAA CCCOc1ccc2cc(Cl)ccc2c1 261494029 ODZBELZAESABMV-UHFFFAOYSA-N 220.699 4.282 0 50 BIAA Cc1ccc(N[C@H](C)c2ccccc2)cc1 1510380 OPSCELGIEGNCMF-CYBMUJFWSA-N 211.308 4.168 0 50 BIAA Cc1cccc(-c2cc(Cl)cc(C(=O)O)c2)c1 65337037 YRZCCQASYVBQBB-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro c1ccc(-c2ccc(-n3cccc3)cc2)cc1 8436401 HMFRRTAVCKTQMK-UHFFFAOYSA-N 219.287 4.144 0 50 BIAA CC[C@H](C(=O)O)c1ccc(C2CCCCC2)cc1 12336856 YNSJAZMOLOFJTL-HNNXBMFYSA-N 246.350 4.313 0 50 BIAA O=Cc1ccc(-c2cc(Cl)ccc2Cl)o1 35793 RKZWOCAAXGBQBN-UHFFFAOYSA-N 241.073 4.066 0 50 BIAA biogenic,in-vitro CCC[C@H](O)CC[C@@H]1[C@@H](C)CCCC1(C)C 13511349 BVDMQAQCEBGIJR-MELADBBJSA-N 226.404 4.390 0 50 BIAA O=Cc1ccccc1Sc1ccccc1Cl 35287570 DBALTZCMRZOXTR-UHFFFAOYSA-N 248.734 4.304 0 50 BIAA in-vitro Cc1c(Cl)nc(Cl)c(Cl)c1Cl 401623 IMIBKQCOPJJMBT-UHFFFAOYSA-N 230.909 4.004 0 50 BIAA CCCCP(CCCC)N(CC)CC 2810054 GNHFWGGSDKGSIO-UHFFFAOYSA-N 217.337 4.325 0 50 BIAA S=c1cc(-c2ccccc2)ss1 98504 NYJHOCZVKHRRLG-UHFFFAOYSA-N 210.348 4.206 0 50 BIAA O=C1/C=C/CCCCCCCCCCCCO1 86016356 KHLFMZDGADSQGR-ACCUITESSA-N 238.371 4.391 0 50 BIAA O=C(O)c1ccc(C2CCCC2)c2ccccc12 393323 OIXDAZBJYZVPDK-UHFFFAOYSA-N 240.302 4.196 0 50 BIAA CC(C)SCCCOc1ccc(Cl)cc1 2880385 KRJVTWXBVVVIAD-UHFFFAOYSA-N 244.787 4.251 0 50 BIAA Cc1cccc(-c2ccc(C(=O)O)c(Cl)c2)c1 65349476 BKQYZTPEMQGSOA-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro C1=C[C@]23CCCC[C@]12CCc1ccccc13 71785721 HGCRANFVUNZHFU-HOTGVXAUSA-N 210.320 4.001 0 50 BIAA C[C@@]12C[C@H]1C2(c1ccccc1)c1ccccc1 101036659 OLHYIBROAZYOOC-HZPDHXFCSA-N 220.315 4.013 0 50 BIAA CC1(C)C[C@@]23CC=CC[C@]2(C=C3Cl)C1 104291797 OQQKRWNELKKTNI-QWHCGFSZSA-N 208.732 4.266 0 50 BIAA CCCc1ccc(-c2cccc(C=O)c2F)cc1 395053250 NPQMJDBWMLLQLV-UHFFFAOYSA-N 242.293 4.258 0 50 BIAA CC1=CC[C@]23CCCCC[C@]2(CSC3)C1 44143743 GRVZLIXFVDBWAU-UONOGXRCSA-N 222.397 4.410 0 50 BIAA Fc1cccc2c(C3CCCCC3)c[nH]c12 236161606 VVHZRSAVPVHSGM-UHFFFAOYSA-N 217.287 4.355 0 50 BIAA CCCC[C@H](CC)C[C@H]1CCCC[C@H]1O 245225118 NAPNXSKYWJFVIE-BFHYXJOUSA-N 212.377 4.144 0 50 BIAA in-vitro C[C@H]1CC[C@@H](C)c2c1[nH]c1ccc(F)cc21 675076267 MXVNMGGIMYIGQG-BDAKNGLRSA-N 217.287 4.308 0 50 BIAA Nc1ccc(Sc2ccc(Cl)cc2)cc1 2173331 DVTZWUZZYSGZLE-UHFFFAOYSA-N 235.739 4.073 0 50 BIAA in-vitro Fc1ccc(-c2ccc3cc[nH]c3c2)cc1F 644614725 ZHFSTKLYMONSDN-UHFFFAOYSA-N 229.229 4.113 0 50 BIAA Cc1cc(C(F)(F)F)cc(Cl)c1Cl 149618832 JNXGCUFBAMGRTK-UHFFFAOYSA-N 229.028 4.321 0 50 BIAA CC(C)(C)c1ccc(N)c(-c2ccccc2)c1 221389681 BAGPVLYGSZKWDX-UHFFFAOYSA-N 225.335 4.233 0 50 BIAA Fc1cc(Cl)cc(Cl)c1OC1CCCC1 261494416 XBABNQZVMSYNTL-UHFFFAOYSA-N 249.112 4.454 0 50 BIAA Oc1ccc([C@@H]2C=CCC2)cc1[C@@H]1C=CCC1 1699279 YXDQGDRZWGIFLJ-CHWSQXEVSA-N 226.319 4.259 0 50 BIAA C1=C(CCNCc2ccccc2)CCCCC1 408525452 MQPGKLOHACKIBH-UHFFFAOYSA-N 229.367 4.057 0 50 BIAA c1ccc2c(c1)Cc1cc3ccccc3cc1-2 1570220 HAPOJKSPCGLOOD-UHFFFAOYSA-N 216.283 4.411 0 50 BIAA biogenic,in-vitro COc1ccc(Nc2cccc(Cl)c2)cc1 1868478 RLYZADXEMJGKGV-UHFFFAOYSA-N 233.698 4.092 0 50 BIAA C1C[C@@H]2C[C@H]1C[C@@H]2P[C@@H]1C[C@@H]2CC[C@H]1C2 71771902 HTYNGYAEADUMOE-XUYNTYLMSA-N 222.312 4.042 0 50 BIAA Cc1ccc(-c2ccc(F)cc2)cc1Cl 112733909 KXKWMVMCGWCQMY-UHFFFAOYSA-N 220.674 4.455 0 50 BIAA Cc1cc(C)c2[nH]c(-c3ccccc3)c(C=O)c2c1 452291 JUQMQIYNSKRSLE-UHFFFAOYSA-N 249.313 4.264 0 50 BIAA c1ccc(Nc2nc3ccccc3s2)cc1 37858826 QDTDFSFRIDFTCF-UHFFFAOYSA-N 226.304 4.040 0 50 BIAA in-vitro CC(C)(C)CC(=O)Nc1ccccc1C(C)(C)C 382447 SCRBGKZJEQRTII-UHFFFAOYSA-N 247.382 4.359 0 50 BIAA CC[C@](C)(c1ccccc1)[C@H](O)c1ccccc1 3132893 YJZHUAAIWMOILI-IAGOWNOFSA-N 240.346 4.088 0 50 BIAA O=C(O)C1(CCCc2ccccc2)CCCCC1 41297878 JTIDVTKXQHJIPZ-UHFFFAOYSA-N 246.350 4.044 0 50 BIAA in-vitro Clc1ccc(-c2cscn2)c(Cl)c1 1520213 KSGIKFJCCZIESB-UHFFFAOYSA-N 230.119 4.117 0 50 BIAA in-vitro Cc1cc(C)cc(C(=O)c2ccc(Cl)cc2)c1 4242433 JHIJMSIQLCIZRQ-UHFFFAOYSA-N 244.721 4.188 0 50 BIAA CC(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 14588578 VYQSSWZYPCCBRN-MGPQQGTHSA-N 240.387 4.037 0 50 BIAA biogenic COc1cc(C(C)(C)C)cc(C(C)(C)C)c1 5355092 MKDJHJTUTKJVFV-UHFFFAOYSA-N 220.356 4.290 0 50 BIAA Cc1ccc(-c2cc(Cl)ccc2C(=O)O)cc1 65349496 UVRIBLSFPZQTTJ-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA Cc1cc(Cl)cc(C(F)(F)F)c1Cl 149607880 SAKPGFKHONPFQS-UHFFFAOYSA-N 229.028 4.321 0 50 BIAA ClC1(Cl)[C@H]2CC3=CC=CC=C(C3)C[C@H]21 347925 FTYWYTUAMLRCGQ-PHIMTYICSA-N 227.134 4.013 0 50 BIAA FC(F)(F)c1cccc(Nc2ccccc2)c1 1681986 WJCRAVDPIMWFPG-UHFFFAOYSA-N 237.224 4.449 0 50 BIAA in-vitro COc1cc(C)cc2c1C(C)(C)CCC2(C)C 1758697 ZHZCSOFYUGAJBH-UHFFFAOYSA-N 232.367 4.353 0 50 BIAA CC(C)CCC[C@@H](C)CCNC(C)(C)C 3121667 VPIHVFYAYCJFPS-CYBMUJFWSA-N 213.409 4.227 0 50 BIAA CCC(=O)N[C@H](CC)c1ccc([C@H](C)CC)cc1 6699606 JAIIEBZMJHEPPD-IUODEOHRSA-N 247.382 4.177 0 50 BIAA Cc1cc2c(cc1C)[C@@H]1[C@@H]3c4ccccc4[C@@H]2[C@@H]13 216280348 YTEILTGOYVJAMB-WNRNVDISSA-N 232.326 4.260 0 50 BIAA CC1=CC[C@H]([C@H](C)Cc2ccc(O)cc2)CC1 1694897 WSZBBEBJRASQNV-HIFRSBDPSA-N 230.351 4.317 0 50 BIAA Nc1ccc(SCc2ccccc2)c(Cl)c1 19845523 ZZTASOGTIRFWPG-UHFFFAOYSA-N 249.766 4.215 0 50 BIAA C[C@H](NC[C@H](C)c1ccccc1)c1ccccc1 20081832 REPAKRQZOFEESX-GJZGRUSLSA-N 239.362 4.141 0 50 BIAA CCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1 100003345 AKCZQKBKWXBJOF-BETUJISGSA-N 222.372 4.352 0 50 BIAA Oc1ccc(-c2ccc(Cl)cc2Cl)cc1 6093387 HKUPUWFUWPODDR-UHFFFAOYSA-N 239.101 4.366 0 50 BIAA Fc1c(Cl)ccc(C(F)F)c1Cl 263623332 GPVOMGUXNOQLES-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA Clc1ccc(Oc2ccccc2)cc1 389702 PGPNJCAMHOJTEF-UHFFFAOYSA-N 204.656 4.132 0 50 BIAA Cc1ccc(NC(=O)OC2CCCCC2)c(C)c1 395283 OIFCHNDRCVGJMR-UHFFFAOYSA-N 247.338 4.185 0 50 BIAA CC1=CCC[C@@]2(CC[C@@H]3CCCC[C@H]3O2)C1 71786741 XPBAAYGIPNZZKO-RRFJBIMHSA-N 220.356 4.225 0 50 BIAA C=Cc1ccc(-c2ccsc2C)cc1 725241492 UNWWJAAKPRQPNM-UHFFFAOYSA-N 200.306 4.367 0 50 BIAA CCCc1ccc(-c2csc(C=O)c2)cc1 725272097 MLBJULWCTBVNHK-UHFFFAOYSA-N 230.332 4.180 0 50 BIAA c1ccc(Nc2ccc(-n3cccc3)cc2)cc1 361439 CGLRCAJNWFJRLN-UHFFFAOYSA-N 234.302 4.221 0 50 BIAA CCCC[C@H](c1ccccc1)c1ccccn1 2045649 ONMANTGELZYJGH-OAHLLOKOSA-N 225.335 4.404 0 50 BIAA CCC[C@H](C)C(=O)Nc1ccc(C)c(Cl)c1 30894 WGVWLKXZBUVUAM-JTQLQIEISA-N 239.746 4.023 0 50 BIAA in-vitro O=C1C[C@H](c2ccccc2)Sc2ccccc21 4826747 AROXNAZKRPEIBY-OAHLLOKOSA-N 240.327 4.106 0 50 BIAA C[C@@H]1CC[C@@H](C)c2c1[nH]c1ccc(F)cc21 675076271 MXVNMGGIMYIGQG-RKDXNWHRSA-N 217.287 4.308 0 50 BIAA Cc1ccccc1NC(=O)O[C@H]1CCCC[C@@H]1C 395313 OLDLFKXPIKHUON-JSGCOSHPSA-N 247.338 4.122 0 50 BIAA C[C@H](c1cccc(-c2ccoc2)c1)N1CCCC1 32523788 RVJITFBQVQQEFK-CYBMUJFWSA-N 241.334 4.103 0 50 BIAA Cc1cc(Cl)c(Cl)c(Br)c1 96024743 CEOHKQQUAYAZNB-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA CC[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2 100246065 QUUCNKWMKRZRGC-CDECOKDKSA-N 243.188 4.130 0 50 BIAA C[C@H]1[C@H]2C[C@@H](C[C@H]2c2ccccc2O)C1(C)C 239403021 RJZHQMOKFMOSQY-VTPLQMEGSA-N 230.351 4.178 0 50 BIAA biogenic CCC[C@H](C)C(=O)Nc1cc(Cl)ccc1C 30900 ZLUIYTMVNWUWMF-JTQLQIEISA-N 239.746 4.023 0 50 BIAA Cc1cc(C(=O)C(C)(C)C)c(C(C)C)cc1O 129732703 ZLCQSXHASMIBGX-UHFFFAOYSA-N 234.339 4.053 0 50 BIAA Cc1ccc(SCCC(F)(F)F)cc1 95147719 ZAQJONAKRUIBIC-UHFFFAOYSA-N 220.259 4.040 0 50 BIAA Brc1cccc2[nH]c3ccccc3c12 113794979 CBJHFGQCHKNNJY-UHFFFAOYSA-N 246.107 4.084 0 50 BIAA in-vitro CN(CC1CCCCC1)CC1CCCCC1 196879558 RLFADRUHKWRYHT-UHFFFAOYSA-N 223.404 4.079 0 50 BIAA Cc1cc(Cl)c(Br)cc1Cl 238493925 XOARIGZDFQSITM-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA CC1(C)CCC=C(c2ccc(F)cc2)C1 725245431 GUNQDACUQOSLIK-UHFFFAOYSA-N 204.288 4.419 0 50 BIAA O=C(OCc1ccccc1)Sc1ccccc1 399242 UCMLLXFEXWHYJV-UHFFFAOYSA-N 244.315 4.116 0 50 BIAA Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1 21950674 QAIPUZXPASEOTL-UHFFFAOYSA-N 238.117 4.243 0 50 BIAA in-vitro CCCC[C@@H](c1ccccc1)[C@H]1CCCCN1 96027002 LBGJCDLOHYQBPP-JKSUJKDBSA-N 231.383 4.103 0 50 BIAA CCCCSC(=O)Nc1cccc(C)c1 2171738 ODKFTQYKQMBEBU-UHFFFAOYSA-N 223.341 4.060 0 50 BIAA CCCCC[C@H](C)[C@H](C)c1cc(O)cc(O)c1 1556589 LFAMTYOOZUPASP-RYUDHWBXSA-N 236.355 4.418 0 50 BIAA COC(=O)Nc1c(C(C)C)cccc1C(C)C 397346 JQDLSVLPYFAASJ-UHFFFAOYSA-N 235.327 4.112 0 50 BIAA Oc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 2384304 UTTIPSVNOWSCRD-UHFFFAOYSA-N 239.101 4.366 0 50 BIAA Cc1ccc(-c2cccc(C(=O)O)c2)c(Cl)c1 65336934 LQEIITZDAWEDHD-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro C[C@H](NCc1ccccc1Cl)c1ccccc1 357586 LOSJSCRCNLVTTA-LBPRGKRZSA-N 245.753 4.191 0 50 BIAA in-vitro CC1=C[C@@H]2CC(C)(C)C[C@]23[C@H]1CC[C@H]3C 8217425 YGIVIHRLDOVJLL-GUIRCDHDSA-N 204.357 4.415 0 50 BIAA in-vitro C[Si](C)(C)C(F)(F)Sc1ccccc1 196111792 NNNLERGMVGBYSD-UHFFFAOYSA-N 232.371 4.249 0 50 BIAA CCN(CC)P(OC(C)(C)C)OC(C)(C)C 388502 KUKSUQKELVOKBH-UHFFFAOYSA-N 249.335 4.185 0 50 BIAA in-vitro CC(C)c1ccccc1NC(=O)OC(C)(C)C 9695553 ADEKCADSDDETBB-UHFFFAOYSA-N 235.327 4.157 0 50 BIAA C[Si](C)(C)/C=C\Sc1ccccc1 222287234 RPKCTBAUYYZYSY-KTKRTIGZSA-N 208.402 4.170 0 50 BIAA C=Cc1ccc(-c2csc(C)c2)cc1 725241250 HBRLWBRNYYXZFA-UHFFFAOYSA-N 200.306 4.367 0 50 BIAA c1ccc(C2C3CC4CC(C3)CC2C4)cc1 1045396 MWQZYLIXDPNHFG-UHFFFAOYSA-N 212.336 4.226 0 50 BIAA CCC(C)(C)Nc1ccc(Br)cc1 257355258 ZLDOENSAPDMGFE-UHFFFAOYSA-N 242.160 4.050 0 50 BIAA C1=CCc2ccccc2-c2ccccc2C1 71785798 LASSIGQSZKCDAZ-UHFFFAOYSA-N 206.288 4.008 0 50 BIAA CC(=O)SC(c1ccccc1)c1ccccc1 404070 BWSRAHYOQIDFAO-UHFFFAOYSA-N 242.343 4.056 0 50 BIAA C1=CC2(C=C1)c1ccccc1-c1ccccc12 71787037 QNLBTKJQAJOOMT-UHFFFAOYSA-N 216.283 4.079 0 50 BIAA O=C(c1ccccc1)c1coc(-c2ccccc2)c1 1662200 PNKYTBAITHUYKB-UHFFFAOYSA-N 248.281 4.178 0 50 BIAA S=C(Nc1ccccc1Cl)c1ccccc1 333796 GFJBTNLBXMBHKQ-UHFFFAOYSA-N 247.750 4.128 0 50 BIAA Cc1c(C)c(Cl)c(C)c(C)c1Cl 406335 PTIQIITULDNGAF-UHFFFAOYSA-N 203.112 4.227 0 50 BIAA Cc1cc(Cl)ccc1-c1cccc(C(=O)O)c1 45672779 DFYRPLGXXFUTLB-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro Cc1cc(O)ccc1-c1ccc2c(c1)CCCC2 386773468 IVGNFVQUBQUIOH-UHFFFAOYSA-N 238.330 4.246 0 50 BIAA CC(=O)O[C@H](C(C)C)[C@H](c1ccccc1)C(C)C 393383 MVQPFILRDGGKLE-JKSUJKDBSA-N 248.366 4.014 0 50 BIAA Clc1ccc([C@@H]2O[C@@H]2c2ccccc2)cc1 12376193 AWZJRRBGXZWVOY-KGLIPLIRSA-N 230.694 4.153 0 50 BIAA O=NCc1ccccc1SCc1ccccc1 71784323 ZYJAMRSXFATDDR-UHFFFAOYSA-N 243.331 4.245 0 50 BIAA CC(C)(C)OC(=O)Nc1csc2ccccc12 196503605 FIERANRXVQECJU-UHFFFAOYSA-N 249.335 4.248 0 50 BIAA CC(C)P(=O)(Nc1ccccc1)C(C)C 270521 WTJOJGSDEQVDMD-UHFFFAOYSA-N 225.272 4.193 0 50 BIAA CCCC[C@H](CC)[C@H]1O[C@H](C)CC(C)(C)O1 4124621 RNNZTHKVAQBLJZ-AGIUHOORSA-N 228.376 4.133 0 50 BIAA CC(C)(C)c1cc(C=O)c(C(C)(C)C)s1 149338349 AGMROXNJKZVLJP-UHFFFAOYSA-N 224.369 4.156 0 50 BIAA Oc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 13840600 ADCBBGOITOQLRF-UHFFFAOYSA-N 239.101 4.366 0 50 BIAA O[C@@H]1C=C2CCCCCCCCC[C@@]3(C=C[C@H]13)C2 45072150 TZFDNBZBBGXTOR-BRWVUGGUSA-N 246.394 4.374 0 50 BIAA FC(F)(F)c1ccc(Cl)c(Cl)c1 164534 XILPLWOGHPSJBK-UHFFFAOYSA-N 215.001 4.012 0 50 BIAA in-vitro O=Nc1c(-c2ccccc2)cc2ccccn12 4159327 DSKALQAVJDUVQW-UHFFFAOYSA-N 222.247 4.004 0 50 BIAA biogenic CC(C)(C)c1ccc(Cl)cc1Br 143267550 JZVUKVQULLPJCD-UHFFFAOYSA-N 247.563 4.400 0 50 BIAA c1ccc(COc2cccc3ccccc23)cc1 1505075 JWSWULLEVAMIJK-UHFFFAOYSA-N 234.298 4.419 0 50 BIAA in-vitro CCP(CC)CCCP(CC)CC 2559890 UDQOBFJTYHSIPJ-UHFFFAOYSA-N 220.277 4.420 0 50 BIAA COC(=O)CCCCCCCCCC(C)C 2575043 GSRXTORWPQDOOY-UHFFFAOYSA-N 228.376 4.326 0 50 BIAA biogenic CC[C@@H](C(=O)O)c1ccc(C2CCCCC2)cc1 12336855 YNSJAZMOLOFJTL-OAHLLOKOSA-N 246.350 4.313 0 50 BIAA Cc1cccc(SCc2ccccc2)c1 34569297 NCFBFSBVVDRQBK-UHFFFAOYSA-N 214.333 4.287 0 50 BIAA O=Cc1ccc(Sc2ccccc2Cl)cc1 35287569 NCKHNXYXXWZBMO-UHFFFAOYSA-N 248.734 4.304 0 50 BIAA in-vitro Cc1cccc(NC(=O)CCC2CCCC2)c1C 475762 XZRAQIRRIXTJMM-UHFFFAOYSA-N 245.366 4.212 0 50 BIAA CC(C)=CCC/C(C)=C/COC(=O)CC(C)C 2038251 SOUKTGNMIRUIQN-NTEUORMPSA-N 238.371 4.268 0 50 BIAA biogenic,in-vitro CSc1ccc(Cl)c(C(F)(F)F)c1 38536918 VQFCKGHPKGUMLI-UHFFFAOYSA-N 226.650 4.081 0 50 BIAA in-vitro CC1(C)CCC=C(c2cccc(C=O)c2)C1 725244844 AJLYLOREQPRIPG-UHFFFAOYSA-N 214.308 4.093 0 50 BIAA O=C(c1ccccc1)c1ccc2ccccc2c1 1680758 SJNXJRVDSTZUFB-UHFFFAOYSA-N 232.282 4.071 0 50 BIAA Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C 2040443 WYSSJDOPILWQDC-UHFFFAOYSA-N 220.356 4.296 0 50 BIAA biogenic,in-vitro CCCC[C@@H](CC)COc1ccc(OC)cc1 2509863 IMRTUSZHEQXAFU-CYBMUJFWSA-N 236.355 4.290 0 50 BIAA Brc1cccc(Nc2ccccc2)c1 12956280 IXTBFWCKFRFDOO-UHFFFAOYSA-N 248.123 4.193 0 50 BIAA in-vitro Cc1cc2c(C)cc1CCc1ccc(cc1)CC2 3136920 DMYJUNAWBVZYFU-UHFFFAOYSA-N 236.358 4.187 0 50 BIAA Brc1ccc(Oc2ccccc2)cc1 404311 JDUYPUMQALQRCN-UHFFFAOYSA-N 249.107 4.241 0 50 BIAA biogenic,in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[C]1[CH][CH][CH][CH]1 104305721 AQZUKECRFMHGQZ-VHDGCEQUSA-N 203.349 4.100 0 50 BIAA C[C@@H](/C=C/c1ccccc1)SC(F)(F)F 643919791 ZCIJSDJMOVPRHI-FLOXNTQESA-N 232.270 4.341 0 50 BIAA Oc1c(Cl)cc(Cl)c(Cl)c1Cl 394419 VGVRPFIJEJYOFN-UHFFFAOYSA-N 231.893 4.006 0 50 BIAA biogenic,in-vitro c1ccc([C@@H]2SC[C@@H]3CCCC[C@H]32)cc1 103151192 RVQGXWUCKKXRJV-MJBXVCDLSA-N 218.365 4.281 0 50 BIAA COc1ccc(C(C)(C)CC(C)(C)C)cc1 1693494 BFIGIIVGUAIVOL-UHFFFAOYSA-N 220.356 4.409 0 50 BIAA Cc1cc(-c2ccccc2)c(-c2ccccc2)nn1 390859 RRQBBOGLPGLHMY-UHFFFAOYSA-N 246.313 4.119 0 50 BIAA c1ccc(CSCc2ccccc2)cc1 1874356 LUFPJJNWMYZRQE-UHFFFAOYSA-N 214.333 4.120 0 50 BIAA biogenic,in-vitro CCCCCOC(=O)Nc1ccc(Cl)cc1 2170775 GPTIUMFAJUHFQE-UHFFFAOYSA-N 241.718 4.079 0 50 BIAA C[C@H](NC1CCCC1)c1cc2ccccc2o1 19883652 JHRWDISKRNAPNZ-NSHDSACASA-N 229.323 4.026 0 50 BIAA CCCCCc1sc(N)nc1-c1ccccc1 2738119 JLEPGFXBHGPAFV-UHFFFAOYSA-N 246.379 4.125 0 50 BIAA c1ccc2c(c1)CSCc1ccccc1-2 3051892 CKRHZOWPBLGADU-UHFFFAOYSA-N 212.317 4.100 0 50 BIAA Cc1ccc2nc(Cl)c(C)c(Cl)c2c1 307026999 ZCTZXOIGJRSQBL-UHFFFAOYSA-N 226.106 4.158 0 50 BIAA CC(C)c1ccc(NC(=O)c2cccs2)cc1 241818 NXJQEPMJEQMLPX-UHFFFAOYSA-N 245.347 4.124 0 50 BIAA Fc1ccc(COc2ccc(Cl)cc2)cc1 2627726 ODHILXHPVCJKJW-UHFFFAOYSA-N 236.673 4.058 0 50 BIAA Brc1ccc(-c2ccccc2)s1 158691 RVCTZBRMQZWVDA-UHFFFAOYSA-N 239.137 4.178 0 50 BIAA in-vitro CC(C)(C)c1nc2ccccc2c(=S)s1 336597 HIULOJQBUOHMHN-UHFFFAOYSA-N 235.377 4.323 0 50 BIAA Cc1ccc2[nH]c(-c3ccccc3)cc2c1 970380 JPFTUUXPCFNLIX-UHFFFAOYSA-N 207.276 4.143 0 50 BIAA in-vitro C(=C/c1ccccc1)\Sc1ccccc1 3200687 NCSYOCXYJXZCGQ-VAWYXSNFSA-N 212.317 4.450 0 50 BIAA CSc1cc(Cl)c(C)c(Cl)c1 202320942 RFFDKMQNYGULRI-UHFFFAOYSA-N 207.125 4.024 0 50 BIAA CCC(=O)c1ccc(-c2cccs2)s1 2526445 MRWPBEHIJTUNGC-UHFFFAOYSA-N 222.334 4.069 0 50 BIAA C[C@@H]1SC[C@]23CC=CC[C@@]12CCCC3 101036945 SRWYIEUTFKSUCL-YNEHKIRRSA-N 208.370 4.019 0 50 BIAA c1ccc(COc2cccc3sccc23)cc1 89195320 MQKTZCNKCDGFTF-UHFFFAOYSA-N 240.327 4.480 0 50 BIAA c1ccc(Oc2ccc3ccccc3n2)cc1 225601 IDPWXVBDDIYDKT-UHFFFAOYSA-N 221.259 4.027 0 50 BIAA C[C@H](CCc1ccccc1)c1ccccc1 2039483 PDINXYLAVFUHSA-CQSZACIVSA-N 210.320 4.423 0 50 BIAA in-vitro CSc1ccc(-c2ccc(C=O)c(F)c2)cc1 26543793 BMZBDTZLGHFOEQ-UHFFFAOYSA-N 246.306 4.027 0 50 BIAA in-vitro C1=C(c2ccccc2)[C@H](N2CCCCC2)CCC1 96026781 OWPPZMPOTIEDDH-QGZVFWFLSA-N 241.378 4.108 0 50 BIAA O=C1C=CCCCCCCCCCCCCO1 255983040 KHLFMZDGADSQGR-UHFFFAOYSA-N 238.371 4.391 0 50 BIAA CC(C)(C)CC(=O)Nc1cccc2ccccc12 311256 LJTMVYCDNDTDCC-UHFFFAOYSA-N 241.334 4.215 0 50 BIAA O=C(Nc1cccc2ccccc12)c1ccccc1 61529 ALANUUFGKYEMNI-UHFFFAOYSA-N 247.297 4.092 0 50 BIAA in-vitro CCC[C@@H](C)CC(C)(C)c1ccc(O)cc1 90416322 ZZUSILGUGUPOGP-GFCCVEGCSA-N 220.356 4.496 0 50 BIAA CC(=O)OC1=CCCCCCCCCCC1 254854688 MVDXLMZXIHINTD-UHFFFAOYSA-N 224.344 4.348 0 50 BIAA Cc1cc(Cl)cc(C(F)F)c1Cl 263624779 UCPBPNKCOJRCHM-UHFFFAOYSA-N 211.038 4.239 0 50 BIAA CC[C@H](C(=O)c1ccccc1)c1ccccc1 1081116 UHKJKVIZTFFFSB-HNNXBMFYSA-N 224.303 4.063 0 50 BIAA in-vitro Nc1cccc(-c2cccc3ccccc23)c1 2529013 IZZKEJQEXUTOGU-UHFFFAOYSA-N 219.287 4.089 0 50 BIAA O=Cc1ccc(C23CC4CC(CC(C4)C2)C3)s1 6473169 QXOIHCZQECADEQ-UHFFFAOYSA-N 246.375 4.028 0 50 BIAA CCCCc1nc2ccccc2n1CCCC 15821569 WVERMUSHCUVARM-UHFFFAOYSA-N 230.355 4.179 0 50 BIAA C[C@H](c1ccc2ccccc2c1)N1CCCCC1 96026486 FCNJYOLQCKOVFY-CQSZACIVSA-N 239.362 4.387 0 50 BIAA CC[C@@H](C)c1ccc(NC(=O)c2ccco2)cc1 101743 XPZCULVCKWTPTD-LLVKDONJSA-N 243.306 4.045 0 50 BIAA c1ccc(-c2cnc(-c3cccs3)o2)cc1 183333 JPFXPNRGOVHZDH-UHFFFAOYSA-N 227.288 4.070 0 50 BIAA CC(C)(C)c1ccc(C(=O)c2ccccc2)cc1 2566130 DFYJCXSOGSYMAJ-UHFFFAOYSA-N 238.330 4.215 0 50 BIAA CC(C)[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21 239432890 WUODFZJMRMJWIS-JONQDZQNSA-N 234.383 4.327 0 50 BIAA biogenic CC1(Nc2ccc(Cl)cc2)CCCCC1 526058847 RHAPJDWMLYPWFP-UHFFFAOYSA-N 223.747 4.475 0 50 BIAA C[C@H]1CC[C@H](C)c2c1[nH]c1ccc(F)cc21 675076270 MXVNMGGIMYIGQG-IUCAKERBSA-N 217.287 4.308 0 50 BIAA CCCC(=O)Nc1ccccc1-c1ccccc1 250379 CADRVYGTNLXARI-UHFFFAOYSA-N 239.318 4.092 0 50 BIAA COc1ccc(/C(C)=C\CC=C(C)C)cc1 4759569 YJCRWPSRQDGSKL-QPEQYQDCSA-N 216.324 4.455 0 50 BIAA CCCC1CCC(c2ccc(N)cc2)CC1 143218039 LQUUWDMETCUORW-UHFFFAOYSA-N 217.356 4.343 0 50 BIAA Cc1ccc2c(c1)[C@H](C)[C@@H](C)CC2(C)C 71787102 ZWBUFJZNYQTTRV-NWDGAFQWSA-N 202.341 4.416 0 50 BIAA Cc1ccc(Sc2ccccc2)c(C)c1 2572497 IDWAROOLSBWYOC-UHFFFAOYSA-N 214.333 4.455 0 50 BIAA in-vitro c1ccc(Oc2nccc3ccccc23)cc1 5331878 NISCOKWSILJOMN-UHFFFAOYSA-N 221.259 4.027 0 50 BIAA CC(C)CCCC(C)(C)c1ccc(O)cc1 44143652 INFJVYKPPXZLJX-UHFFFAOYSA-N 220.356 4.496 0 50 BIAA C[C@@]12CCCC[C@]1(C)c1ccccc1C(=O)C2 45027553 HFABMTQYPGDXBC-JKSUJKDBSA-N 228.335 4.111 0 50 BIAA Fc1cc(Cl)cc(Cl)c1C(F)(F)F 263624359 PRXCDZLYCKKYDA-UHFFFAOYSA-N 232.991 4.151 0 50 BIAA c1ccc2cc([C@H]3CCCCCN3)ccc2c1 3735034 LPKABEPCBJDWOR-MRXNPFEDSA-N 225.335 4.045 0 50 BIAA in-vitro C[C@@H]1C[C@@H]2[C@H](CC1=O)C(C)(C)CCC2(C)C 105275428 HAPDRSVNEVCRKW-UTUOFQBUSA-N 222.372 4.064 0 50 BIAA Cc1ccc(SCCc2ccc(C)nc2)cc1 270983 SAPIJCWGFNPJIN-UHFFFAOYSA-N 243.375 4.033 0 50 BIAA Cc1ccc(-c2[nH]c3ccccc3c2C)cc1 970378 HEXDNQMIRAAILH-UHFFFAOYSA-N 221.303 4.452 0 50 BIAA CCCCCC(=O)c1ccc(Cl)cc1 2172302 FUFUKDZTHYAFKV-UHFFFAOYSA-N 210.704 4.103 0 50 BIAA c1ccc(-n2c3ccccc3c3ccccc32)nc1 34576490 JDINBEDUGBFLEC-UHFFFAOYSA-N 244.297 4.179 0 50 BIAA CCN(CC)C1(c2ccc(C)cc2)CCCCC1 96026768 NLZFSWMDBYVZTF-UHFFFAOYSA-N 245.410 4.496 0 50 BIAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CO 1532860 CRDAMVZIKSXKFV-YFVJMOTDSA-N 222.372 4.398 0 50 BIAA endogenous,in-man C[C@@H](c1cccc(-c2ccoc2)c1)N1CCCC1 32523789 RVJITFBQVQQEFK-ZDUSSCGKSA-N 241.334 4.103 0 50 BIAA CCCCC[C@@H](C)[C@H](C)c1cc(O)cc(O)c1 1556588 LFAMTYOOZUPASP-NEPJUHHUSA-N 236.355 4.418 0 50 BIAA Cc1n[nH]c(C)c1-c1ccc(Cl)c(Cl)c1 313456 IMQGQOGSZLHZIK-UHFFFAOYSA-N 241.121 4.000 0 50 BIAA CC(=O)O[C@H](C(C)C)[C@@H](c1ccccc1)C(C)C 393384 MVQPFILRDGGKLE-HZPDHXFCSA-N 248.366 4.014 0 50 BIAA Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1C 4242432 YMDVVGLPIKIHRX-UHFFFAOYSA-N 244.721 4.188 0 50 BIAA Cc1ccc(C(C)(C)C[C@H](C)NC2CCCC2)o1 5031810 XKEBGLJOUXTVGB-LBPRGKRZSA-N 249.398 4.176 0 50 BIAA CCCOc1ccc(Cl)c(Cl)c1Cl 149344917 IPABINWPGVDEPT-UHFFFAOYSA-N 239.529 4.436 0 50 BIAA CC[C@H](C)Sc1nc2ccccc2s1 405497 SYKZLLFNVNXARA-QMMMGPOBSA-N 223.366 4.187 0 50 BIAA Cc1c(Cl)cccc1-c1cccc(C(=O)O)c1 33427707 WATQOCAYEWBYRS-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro CC(C)CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 35052125 VYQSSWZYPCCBRN-MELADBBJSA-N 240.387 4.037 0 50 BIAA CC1=CC[C@]23CCCCC[C@@]2(CSC3)C1 101002647 GRVZLIXFVDBWAU-KBPBESRZSA-N 222.397 4.410 0 50 BIAA Clc1ccccc1-c1ncnc2sccc12 67819227 YJVKXERIKSCDOO-UHFFFAOYSA-N 246.722 4.012 0 50 BIAA FC(F)c1ccc(Br)cc1Cl 118841509 IKDKWKXUJCNIFU-UHFFFAOYSA-N 241.462 4.040 0 50 BIAA O=C(Oc1ccc2ccccc2c1)c1ccccc1 1012 DWJIJRSTYFPKGD-UHFFFAOYSA-N 248.281 4.059 0 50 BIAA biogenic CCCCSc1ccc(Cl)cc1 6853791 FHPOZBBMKUGBCJ-UHFFFAOYSA-N 200.734 4.232 0 50 BIAA C[C@H](Oc1ccccc1)[C@H](C)c1ccccc1 4557343 MALSLSNXQCKAKK-KBPBESRZSA-N 226.319 4.258 0 50 BIAA c1ccc2c(c1)C1c3ccccc3C2[C@H]2CC[C@H]12 3127991 AVTFCNUAUWQNAU-VYMRPNJYSA-N 232.326 4.304 0 50 BIAA C[C@@H](CCc1ccccc1)c1ccccc1 2039482 PDINXYLAVFUHSA-AWEZNQCLSA-N 210.320 4.423 0 50 BIAA in-vitro Oc1ccc(-c2ccccc2C(F)(F)F)cc1 13840574 JFDWTNWMEAROQB-UHFFFAOYSA-N 238.208 4.078 0 50 BIAA C=Cc1ccc(-c2ccc(C=O)cc2C)cc1 725241290 JLPGMOHINIDOKO-UHFFFAOYSA-N 222.287 4.118 0 50 BIAA Fc1ccc(OCc2ccccc2)cc1Cl 75881912 QHRCEVWTMVVPFM-UHFFFAOYSA-N 236.673 4.058 0 50 BIAA C[C@@H](c1ccc2ccccc2c1)N1CCCCC1 96026485 FCNJYOLQCKOVFY-AWEZNQCLSA-N 239.362 4.387 0 50 BIAA Fc1cc(Cl)c(Cl)cc1OC(F)(F)F 139974457 APRZQCAZTMUOGY-UHFFFAOYSA-N 248.990 4.031 0 50 BIAA CC(C)(C)c1cccc(-c2ccc(C=O)cc2)c1 725270101 XLJSTGDPQPTKEI-UHFFFAOYSA-N 238.330 4.464 0 50 BIAA c1ccc(-c2ccnc(-c3ccccc3)c2)cc1 13234800 YASXBDJBCBUIHT-UHFFFAOYSA-N 231.298 4.416 0 50 BIAA in-vitro CCOC(c1ccc(C)cc1)c1ccc(C)cc1 44559945 GFMPXWCNMYNJQU-UHFFFAOYSA-N 240.346 4.429 0 50 BIAA CC(C)CC[C@@H](N)c1ccc(C(F)(F)F)cc1 55226338 UYCLWAPCXBUSGP-GFCCVEGCSA-N 245.288 4.141 0 50 BIAA Cc1ccc(NP(C(C)C)C(C)C)nc1 270634 ITQBWNVDWQMOQG-UHFFFAOYSA-N 224.288 4.016 0 50 BIAA CC(=O)c1ccc(-c2ccc(Cl)cc2)s1 3883623 HVTLXJWEZWEMHB-UHFFFAOYSA-N 236.723 4.271 0 50 BIAA CC[C@H](C)NCc1ccccc1-c1ccccc1 725246446 WHVURKXJVNSNJT-AWEZNQCLSA-N 239.362 4.242 0 50 BIAA Cc1ccc2[nH]c(C)c(-c3ccccc3)c2c1 1027359 KBZZJZRYKCKKMM-UHFFFAOYSA-N 221.303 4.452 0 50 BIAA CC1(C)c2ccccc2Nc2ccccc21 1669451 JSEQNGYLWKBMJI-UHFFFAOYSA-N 209.292 4.070 0 50 BIAA in-vitro C[C@@H](C[C@@](C)(O)c1ccccc1)c1ccccc1 3132617 HBKUXQBRVFQOJS-WMLDXEAASA-N 240.346 4.088 0 50 BIAA C1C[C@@H]2C[C@H]1C[C@H]2P[C@H]1C[C@@H]2CC[C@H]1C2 71771894 HTYNGYAEADUMOE-KXSLGULGSA-N 222.312 4.042 0 50 BIAA FC(F)(F)c1ccc(Cl)cc1Cl 1081086 KALSHRGEFLVFHE-UHFFFAOYSA-N 215.001 4.012 0 50 BIAA C(/C=C/c1ccccc1)=C\c1ccccc1 1555429 JFLKFZNIIQFQBS-FNCQTZNRSA-N 206.288 4.413 0 50 BIAA in-vivo Cc1cc(Br)c(Cl)cc1Cl 63339600 RPNSANITIQULLF-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA c1ccc2c(c1)c1ccccc1n2[C@@H]1CCS1 2898474 VVVHMWPFCDZHFU-HNNXBMFYSA-N 239.343 4.430 0 50 BIAA c1ccc(C(c2ccccc2)c2cccnc2)cc1 4100364 HGVLJGHVYCBNBB-UHFFFAOYSA-N 245.325 4.262 0 50 BIAA C[Si](C)(C)C1=C[C@H]2C[C@H]1c1ccccc12 169828749 PLDFFGFNTSLPOL-MFKMUULPSA-N 214.384 4.075 0 50 BIAA Cc1cc2c(cc1C)[C@H]1c3ccccc3[C@H]3[C@@H]2[C@H]13 216280394 YTEILTGOYVJAMB-XMTFNYHQSA-N 232.326 4.260 0 50 BIAA Cc1ccc(-c2nccc3ccccc23)cc1 2173252 QJAZVTOBOGKESU-UHFFFAOYSA-N 219.287 4.210 0 50 BIAA biogenic ClC1(Cl)[C@@H]2CC3=CC=CC=C(C3)C[C@H]21 347923 FTYWYTUAMLRCGQ-GHMZBOCLSA-N 227.134 4.013 0 50 BIAA CC[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 435802 NDXNZXLZPKHWHB-ZDUSSCGKSA-N 236.318 4.105 0 50 BIAA CC[C@@H](C)c1ccc(NC(=O)C(C)(C)C)cc1 406717 SKBGKFDVAHUKML-LLVKDONJSA-N 233.355 4.185 0 50 BIAA Cc1ccc(COCc2ccc(C)cc2)cc1 37594000 UJIUKTDUCYLQBN-UHFFFAOYSA-N 226.319 4.020 0 50 BIAA CC(C)(C)c1cc(Cl)cc(Br)c1 67796602 SAYKHJKPYKRMAG-UHFFFAOYSA-N 247.563 4.400 0 50 BIAA O[C@@H]1C=C2CCCCCCCCC[C@@]3(C=C[C@@H]13)C2 45072148 TZFDNBZBBGXTOR-GVDBMIGSSA-N 246.394 4.374 0 50 BIAA CCCC[C@@H](c1ccccc1)[C@@H]1CCCCN1 96027000 LBGJCDLOHYQBPP-HOTGVXAUSA-N 231.383 4.103 0 50 BIAA COc1ccc(/C=C/C(C)=C2C=CC=C2)cc1 6692443 XRQFWLPFDNKWQV-BQYQJAHWSA-N 224.303 4.151 0 50 BIAA Cc1cc(C)cc(Oc2cccc(Cl)c2N)c1 125170889 UTCWAMODOYJOBT-UHFFFAOYSA-N 247.725 4.331 0 50 BIAA CC(C)(C)c1csc(-c2ccccc2F)n1 131903140 CPLOMUZXANKYOS-UHFFFAOYSA-N 235.327 4.247 0 50 BIAA C[C@@H]1CC[C@@H]2[C@H](C1)Nc1ccccc1C2(C)C 239174125 PIGHVUCWIPFICY-KYOSRNDESA-N 229.367 4.195 0 50 BIAA Cc1cc(Cl)c(Cl)cc1C(F)F 263624891 UXQOZZLFYIQQCE-UHFFFAOYSA-N 211.038 4.239 0 50 BIAA CC(C)(C)Nc1ccc2c(c1)-c1ccccc1C2 526058848 SFBPXXJYWMTRAZ-UHFFFAOYSA-N 237.346 4.468 0 50 BIAA c1ccc(-c2cn3c(ccc4ccccc43)n2)cc1 349632 FQJSDLFCFOISBV-UHFFFAOYSA-N 244.297 4.155 0 50 BIAA biogenic Clc1ccccc1Oc1ccccc1 1671492 IPBRZLMGGXHHMS-UHFFFAOYSA-N 204.656 4.132 0 50 BIAA Clc1sc(Cl)c(Cl)c1Cl 1676914 WZXXZHONLFRKGG-UHFFFAOYSA-N 221.923 4.362 0 50 BIAA in-vitro C=C(c1ccc(C)cc1)c1ccc(C)cc1 2168735 HEDMCKGHZIRQLS-UHFFFAOYSA-N 208.304 4.365 0 50 BIAA in-vitro Clc1cc(-c2ccccc2)cc(Cl)n1 21987996 HLBKNKSYLIRLPK-UHFFFAOYSA-N 224.090 4.055 0 50 BIAA in-vitro O=C1CCCCCCCCCCCCC[C@H]1O 25625527 UCPNHIPCCLLQGA-CQSZACIVSA-N 240.387 4.001 0 50 BIAA c1ccc(NC2=Nc3ccccc3CCC2)cc1 196632 LMKYXBWUCQEVEF-UHFFFAOYSA-N 236.318 4.165 0 50 BIAA O=C1c2cc(Cl)ccc2-c2ccc(Cl)cc21 135587 HEYWYQQFXVEUSH-UHFFFAOYSA-N 249.096 4.205 0 50 BIAA CC1=C2[C@@H](CC1)[C@H](C)CC[C@@H]1[C@H]2C1(C)C 59586169 SPCXZDDGSGTVAW-RFVSLCSESA-N 204.357 4.415 0 50 BIAA biogenic,in-man Clc1ccccc1C(Cl)(Cl)Cl 1689766 MFHPYLFZSCSNST-UHFFFAOYSA-N 229.921 4.167 0 50 BIAA in-vitro CC1=CC[C@H]([C@@H](C)Cc2ccc(O)cc2)CC1 1694895 WSZBBEBJRASQNV-ZFWWWQNUSA-N 230.351 4.317 0 50 BIAA Fc1ccc2nc(C(F)(F)F)cc(Cl)c2c1 161593 BLIVSENQFPJREV-UHFFFAOYSA-N 249.594 4.046 0 50 BIAA in-vitro Cc1ccc(-c2ccc(F)c(C)c2)cc1 74937799 LNPXILHXJFOCBT-UHFFFAOYSA-N 200.256 4.110 0 50 BIAA in-vitro CC1=CC[C@H](N[C@@H](C)c2cc(C)oc2C)CC1 252497637 QLMUXMWVBPOYQT-JSGCOSHPSA-N 233.355 4.046 0 50 BIAA c1ccc2c([C@@H]3CCCCCN3)cccc2c1 3734972 QMIHOXXZQNCPJA-INIZCTEOSA-N 225.335 4.045 0 50 BIAA O=C(CCc1ccc(Cl)cc1)c1ccccc1 4726311 RHAMWHONYCOKTQ-UHFFFAOYSA-N 244.721 4.156 0 50 BIAA COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 2518355 ZEIOQJMJXFVPOG-UHFFFAOYSA-N 248.366 4.068 0 50 BIAA in-vitro CC(C)P(=O)(NC1CCCCC1)C(C)C 3163517 YUBYKXRIMLWLFC-UHFFFAOYSA-N 231.320 4.004 0 50 BIAA CC[C@H](C)Nc1ccc(N[C@H](C)CC)cc1 12418667 FSWDLYNGJBGFJH-TXEJJXNPSA-N 220.360 4.107 0 50 BIAA CCCCCc1ccc(NC(=O)C(C)(C)C)cc1 5465279 WAYFKWJYYZAWGD-UHFFFAOYSA-N 247.382 4.404 0 50 BIAA CC1=CC[C@@]23CCCCC[C@]2(CSC3)C1 101002646 GRVZLIXFVDBWAU-ZIAGYGMSSA-N 222.397 4.410 0 50 BIAA Cc1cc(Cl)c(OC(F)(F)F)c(Cl)c1 114358127 NEUPISCCGZKXTR-UHFFFAOYSA-N 245.027 4.200 0 50 BIAA CCC(CC)(CC)C(=O)c1ccccc1 143726282 CTCQYOXVMDXLJC-UHFFFAOYSA-N 204.313 4.086 0 50 BIAA CCC(=O)c1ccc(C2CCCCC2)cc1 1003157 FDXQBKHOYXKTQZ-UHFFFAOYSA-N 216.324 4.327 0 50 BIAA Cc1ccccc1CCc1ccccc1C 1082443 QFEPNMCDSBNJDB-UHFFFAOYSA-N 210.320 4.089 0 50 BIAA biogenic,in-vitro Cc1ccc(F)cc1-c1ccnc(C(F)F)c1 725273453 DMRTVZBXASSZGO-UHFFFAOYSA-N 237.224 4.134 0 50 BIAA Oc1ccc(-c2cccc(Cl)c2Cl)cc1 6091679 UTOHHFUBWXQVRN-UHFFFAOYSA-N 239.101 4.366 0 50 BIAA Cc1cc(Br)cc(C(C)(C)C)c1 63142578 VHUIMCRJBRTILQ-UHFFFAOYSA-N 227.145 4.055 0 50 BIAA c1cc2c3c4c(ccc3c1)CCC[C@H]4CC2 3136868 AEFBNJXWRHSZGO-AWEZNQCLSA-N 208.304 4.206 0 50 BIAA Oc1ccc(Nc2ccc3ccccc3c2)cc1 18550 RACMGQBQYYWANW-UHFFFAOYSA-N 235.286 4.289 0 50 BIAA Clc1ccc2[nH]c(-c3ccccc3)cc2c1 1394605 GQGZSWYJDNGSBE-UHFFFAOYSA-N 227.694 4.488 0 50 BIAA aggregator,in-vitro Cc1ccccc1-c1cc(C(=O)O)ccc1Cl 49834798 GZGJWYGJMXLWNZ-UHFFFAOYSA-N 246.693 4.014 0 50 BIAA in-vitro Cc1ccc2oc(-c3ccccc3Cl)nc2c1 535859 CLKPHBXFLWSHQO-UHFFFAOYSA-N 243.693 4.457 0 50 BIAA CCCOc1ccc(C(F)(F)F)cc1Cl 95738596 FBTLMJYTLATSJB-UHFFFAOYSA-N 238.636 4.148 0 50 BIAA CCCCC(CCCC)(C(=O)O)C(F)(F)F 79387466 FVWOIZXIHQTMQJ-UHFFFAOYSA-N 240.265 4.000 0 50 BIAA CCC(CC)C(=O)Nc1ccc(Cl)cc1C 453059 QQHSGJYSIVJEBE-UHFFFAOYSA-N 239.746 4.023 0 50 BIAA CC1=CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C 57988891 IRAQOCYXUMOFCW-GUIRCDHDSA-N 204.357 4.415 0 50 BIAA biogenic,in-vitro CC(C)(C)P([C]1[CH][CH][CH][CH]1)C(C)(C)C 100011508 YJWNUYYSGUZSQR-UHFFFAOYSA-N 209.293 4.428 0 50 BIAA Cc1ccc(-c2nc3cc(C)ccc3o2)cc1 312745 RETREZSKHMFVCD-UHFFFAOYSA-N 223.275 4.112 0 50 BIAA c1ccc(CCCCc2ccccc2)cc1 1596220 GLJFYGFBITUZOE-UHFFFAOYSA-N 210.320 4.252 0 50 BIAA in-vitro CC(C)SCCCCOc1ccccc1F 2880579 WINKSPSBPRWOFR-UHFFFAOYSA-N 242.359 4.126 0 50 BIAA Cc1ccc(C(F)(F)F)c2ccccc12 77011979 ZLTBAVNWQOCMIB-UHFFFAOYSA-N 210.198 4.167 0 50 BIAA CCCCNCCCCCCOc1ccccc1 2380026 LNCYCPJQUXZQML-UHFFFAOYSA-N 249.398 4.016 0 50 BIAA CC(=O)c1ccc2c(c1)[C@@H](C)c1ccccc1-2 3132300 NFLPRFYNFXKRLI-JTQLQIEISA-N 222.287 4.021 0 50 BIAA Clc1cccc2c1oc1ccccc12 5935098 RHRYBWFAHXCUCR-UHFFFAOYSA-N 202.640 4.239 0 50 BIAA Cc1cc(C(=O)C(C)(C)C)c(O)c(C(C)(C)C)c1 110161479 JGQKHFGEHMMNIF-UHFFFAOYSA-N 248.366 4.227 0 50 BIAA CCC(=O)c1ccc(-c2ccccc2F)cc1 105294 ZXIQZWXVSBJPTC-UHFFFAOYSA-N 228.266 4.085 0 50 BIAA in-vitro c1ccc(-c2ccccc2[C@H]2CCCCN2)cc1 3734600 PCMRTTOHRPGDLD-QGZVFWFLSA-N 237.346 4.168 0 50 BIAA in-vitro Cc1ccc(NC(=O)O[C@H]2CCCC[C@H]2C)cc1 397353 IBSKPMFVVUOPBA-OCCSQVGLSA-N 247.338 4.122 0 50 BIAA CC[C@H](C)[C@@H]1CCC[C@@H]([C@@H](C)CC)C1=O 25625104 DAHPLMKJYAYVAZ-CYDGBPFRSA-N 210.361 4.064 0 50 BIAA CC1(C)C(C(=O)c2c[nH]c3ccccc23)C1(C)C 66054514 WYZQBEQQQKCTHM-UHFFFAOYSA-N 241.334 4.033 0 50 BIAA in-vitro CSc1cc(Cl)c(C)cc1Cl 263624006 MNTAOVIUCGXCRW-UHFFFAOYSA-N 207.125 4.024 0 50 BIAA CC(C)(C)c1ccc(-c2ccc(O)cc2)cc1 5439878 NXIXRLZJEZGKGY-UHFFFAOYSA-N 226.319 4.357 0 50 BIAA CC[C@@H](C)Sc1nc2ccccc2s1 405496 SYKZLLFNVNXARA-MRVPVSSYSA-N 223.366 4.187 0 50 BIAA CC(C)(C)CC(C)(C)c1ccc(O)cc1 1686938 ISAVYTVYFVQUDY-UHFFFAOYSA-N 206.329 4.106 0 50 BIAA endogenous,investigational CC(C)(C)c1ccc(-c2ccc(N)cc2)cc1 16947777 QFFMMXMPHCYRSN-UHFFFAOYSA-N 225.335 4.233 0 50 BIAA in-vitro CC[C@@H](NCc1ccsc1)c1cccs1 42342361 BUYIVEQMVNKHDR-LLVKDONJSA-N 237.393 4.051 0 50 BIAA c1cc(-c2ccc3cc[nH]c3c2)c2ccncc2c1 67675873 VHYVAARIRUTNOG-UHFFFAOYSA-N 244.297 4.383 0 50 BIAA CC(C)(C)C1=C(C(C)(C)C)[C@H]2C=CC=C[C@H]1C2=O 101002574 HYPGPOXYESEFBC-VXGBXAGGSA-N 244.378 4.316 0 50 BIAA Clc1ccc(Br)c2ccccc12 405208 WUGJECZACFHDFE-UHFFFAOYSA-N 241.515 4.256 0 50 BIAA CCC[C@H](C)C(=O)Nc1ccccc1C(C)C 373385 RHOGTYRPIJCRKF-LBPRGKRZSA-N 233.355 4.185 0 50 BIAA Cc1ccc(C)c(NC(=O)OC2CCCCC2)c1 396602 ROBWGRWOWRARJS-UHFFFAOYSA-N 247.338 4.185 0 50 BIAA CC[C@@H](C)c1cc(C(=O)CC(C)C)ccc1O 129729532 YEZQXNCHZMXUIV-LLVKDONJSA-N 234.339 4.135 0 50 BIAA Cc1ccc2c(c1)CCc1cc(C)ccc1CC2 3132828 KABDJPCQYZLATR-UHFFFAOYSA-N 236.358 4.187 0 50 BIAA C(=C1\CCc2ccccc21)\c1ccccc1 71784994 QTWIKOMWVWPBRX-NTCAYCPXSA-N 206.288 4.173 0 50 BIAA C[C@@H](c1ccccc1)[C@@H](C)Oc1ccccc1 4557340 MALSLSNXQCKAKK-ZIAGYGMSSA-N 226.319 4.258 0 50 BIAA C1C[C@@H]2C[C@H]1C[C@@H]2P[C@H]1C[C@@H]2CC[C@H]1C2 71771900 HTYNGYAEADUMOE-KTEZLCCFSA-N 222.312 4.042 0 50 BIAA Cc1cccc(Cc2ccc(C)cc2C)c1 71787097 CUOMESIAXPQWEM-UHFFFAOYSA-N 210.320 4.203 0 50 BIAA CC(=O)c1cc2c(cc1C)C(C)(C)[C@@H](C)C2(C)C 1229971 VDBHOHJWUDKDRW-GFCCVEGCSA-N 244.378 4.403 0 50 BIAA biogenic,in-vitro Cc1ccc(C)c(-c2cc3ccccn3c2)c1 4237815 DEAVXWHMFMOSSD-UHFFFAOYSA-N 221.303 4.223 0 50 BIAA in-vitro C[C@@]12C[C@@H]1C2(c1ccccc1)c1ccccc1 71785537 OLHYIBROAZYOOC-JKSUJKDBSA-N 220.315 4.013 0 50 BIAA c1ccc2c(c1)Cc1c-2ccc2ccccc12 1570219 HKMTVMBEALTRRR-UHFFFAOYSA-N 216.283 4.411 0 50 BIAA biogenic,in-vitro c1ccc(-c2cncc(-c3ccccc3)c2)cc1 13209009 VCJOMHSIIOWCPQ-UHFFFAOYSA-N 231.298 4.416 0 50 BIAA Clc1cc2c(s1)CCc1ccccc1C2 480882 IBQZAYVRIAPEKZ-UHFFFAOYSA-N 234.751 4.091 0 50 BIAA c1ccc(C(c2ccccc2)C2CSC2)cc1 1721967 UTYFWYHWSSJDTH-UHFFFAOYSA-N 240.371 4.182 0 50 BIAA CSc1cc(Cl)c(Cl)cc1Cl 402248 RWDHTEMSFGMSDP-UHFFFAOYSA-N 227.543 4.369 0 50 BIAA ClC1(Cl)[C@H]2C[C@H]3CC=CC[C@@H](C3)C[C@H]21 101046103 FCRZEMDJEUJEDT-XWLWVQCSSA-N 231.166 4.173 0 50 BIAA CC(=O)O[C@H](C)CC/C=C(\C)CCC=C(C)C 2137480 BXGLLMNDXKACMT-JWAFFJSPSA-N 238.371 4.411 0 50 BIAA biogenic CCCc1c(C)[nH]c2ccc(OC)cc2c1=S 6493344 KHFYRPKGIGHJGL-UHFFFAOYSA-N 247.363 4.167 0 50 BIAA CCCOc1ccc(OCc2ccccc2)cc1 34417484 NHLVTFAOWFFVBU-UHFFFAOYSA-N 242.318 4.054 0 50 BIAA O[C@H]1C=C2CCCCCCCCC[C@@]3(C=C[C@H]13)C2 43762617 TZFDNBZBBGXTOR-IXDOHACOSA-N 246.394 4.374 0 50 BIAA Cc1ccccc1-c1cc(O)cc(Cl)c1 65343029 XZCAHMDJWLNUMI-UHFFFAOYSA-N 218.683 4.021 0 50 BIAA COB1C2CCCC(CCC2)[C@@H]1[Si](C)(C)C 170161040 AUJACFLHZMIAEG-BPCQOVAHSA-N 238.256 4.226 0 50 BIAA Clc1ccc2cc(Br)sc2c1 306725075 WEMZXQVAOBYBQP-UHFFFAOYSA-N 247.544 4.317 0 50 BIAA CC[C@H](C)Cn1c(C(C)C)nc2ccccc21 608599 UBOUJZVCVJWNGL-LBPRGKRZSA-N 230.355 4.206 0 50 BIAA CC(C)=CCC/C(C)=C\COC(=O)CC(C)C 2038252 SOUKTGNMIRUIQN-ZROIWOOFSA-N 238.371 4.268 0 50 BIAA endogenous,in-man Cc1cc2c(cc1F)C(C)(C)CCC2(C)C 140316459 VCIRTGIVWCILAK-UHFFFAOYSA-N 220.331 4.483 0 50 BIAA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](CO)CC2)CC1 248204896 ALAOSSIICXVRMS-BIAGXBKMSA-N 238.415 4.392 0 50 BIAA CC(C)(C)[C@]1(CCc2ccc(Cl)cc2)CO1 5354409 QLCGXXYDHCTVKP-AWEZNQCLSA-N 238.758 4.088 0 50 BIAA in-vitro CCCCC(=O)c1ccc(C(F)(F)F)cc1 21994165 YCECQFKWCCEISA-UHFFFAOYSA-N 230.229 4.078 0 50 BIAA Cc1ccc([C@H]2C[C@H]3C[C@H]2[C@@H](C)C3(C)C)c(O)c1 248330701 GAFLGZGJEOWWEJ-RJZRQDKASA-N 244.378 4.486 0 50 BIAA biogenic Fc1ccc(Cl)c(C(F)F)c1Cl 263625163 XHJQZFXYEIIALJ-UHFFFAOYSA-N 215.001 4.070 0 50 BIAA CCCCOc1cccc2ccccc12 2168374 RBITXBWPKRSPEO-UHFFFAOYSA-N 200.281 4.019 0 50 BIAA Cc1cc(Cl)c2cccc(C(F)(F)F)c2n1 2564380 FHGWTLJPECDLOJ-UHFFFAOYSA-N 245.631 4.215 0 50 BIAA in-vitro CC[C@@H](C)C[C@@](C)(CC)c1ccc(O)cc1 71769524 RYIHVIPUIXFRNI-IUODEOHRSA-N 220.356 4.496 0 50 BIAA CCCCc1ccc(C(F)(F)F)cc1 71791939 BYTSRLZSSBMPSN-UHFFFAOYSA-N 202.219 4.048 0 50 BIAA C1CC[C@@H]2[C@H](C1)[C@]21C[C@]12[C@H]1CCCC[C@H]12 252430829 MYPLXQOKAVQVOZ-AEZKZLSMSA-N 202.341 4.003 0 50 BIAA Cc1ccc(C(=O)c2ccc(C)c(C)c2)cc1C 1504717 FKFVCCPWFITRSN-UHFFFAOYSA-N 238.330 4.151 0 50 BIAA CCCC[C@H](CC)C[C@@H]1CCCC[C@H]1O 1690330 NAPNXSKYWJFVIE-MELADBBJSA-N 212.377 4.144 0 50 BIAA in-vitro FC(F)(F)c1cc(Cl)ccc1Cl 1690420 DYBYUWVMLBBEMA-UHFFFAOYSA-N 215.001 4.012 0 50 BIAA in-vitro CCCCCCN(CCCCCC)N=O 4684294 KWAGGQMMLIYQAU-UHFFFAOYSA-N 214.353 4.130 0 50 BIAA in-vitro CC(C)Oc1ccc(Cl)c(Cl)c1Cl 261494535 ZWAXMBKXOKMODK-UHFFFAOYSA-N 239.529 4.434 0 50 BIAA Cc1cc(-c2ccccc2)nnc1-c1ccccc1 358315 TVHQKYDAQSQRKW-UHFFFAOYSA-N 246.313 4.119 0 50 BIAA c1ccc(Nc2snc3ccccc23)cc1 71773156 FEBARMACRVKUOJ-UHFFFAOYSA-N 226.304 4.040 0 50 BIAA CC[C@@H](C)Nc1ccc(N[C@H](C)CC)cc1 57577 FSWDLYNGJBGFJH-VXGBXAGGSA-N 220.360 4.107 0 50 BIAA Cc1ccc(-c2onc3ccc(Cl)cc23)cc1 310778 DRDGCJQOTIMMMY-UHFFFAOYSA-N 243.693 4.457 0 50 BIAA Cc1ccc(Sc2ccccc2)cc1 1095307 CPZFPNKPHBCUOB-UHFFFAOYSA-N 200.306 4.146 0 50 BIAA in-vitro CC(C)(C)Sc1cccc(Br)c1 38537796 HBUYMJXPWBBKMC-UHFFFAOYSA-N 245.185 4.340 0 50 BIAA in-vitro Cc1cc2c(cc1C)[C@H]1[C@H]3[C@H]2c2ccccc2[C@@H]13 253592776 YTEILTGOYVJAMB-FJIDUMEYSA-N 232.326 4.260 0 50 BIAA CCn1ccc2ccc(-c3ccc(O)cc3)cc21 1875341679 CBSCDFXOZAPUOX-UHFFFAOYSA-N 237.302 4.034 0 50 BIAA Clc1ccc(-c2cscn2)cc1Cl 1520214 YVKWPMDQMCLYEH-UHFFFAOYSA-N 230.119 4.117 0 50 BIAA in-vitro Cc1ccc(Cl)c(Br)c1Cl 2568091 DBWPADILUQENLH-UHFFFAOYSA-N 239.927 4.064 0 50 BIAA in-vitro CCN(Cc1ccccc1)c1ccc([N+]#N)cc1 4366762 JAIYXNJMFFXTAP-UHFFFAOYSA-N 238.314 4.198 0 50 BIAA Cc1ccc(-c2cccc(F)c2)c(C)c1 142945489 ZXYKYXBNKXRTBS-UHFFFAOYSA-N 200.256 4.110 0 50 BIAA CC[C@@H](C)NCc1ccccc1-c1ccccc1 725246450 WHVURKXJVNSNJT-CQSZACIVSA-N 239.362 4.242 0 50 BIAA Cc1ccc([C@]2(C)CCCC2(C)C)cc1 59778361 SLKPBCXNFNIJSV-HNNXBMFYSA-N 202.341 4.463 0 50 BIAA Cc1ccc2oc(-c3ccccc3C)nc2c1 367663 FDOOHPCNDANWFP-UHFFFAOYSA-N 223.275 4.112 0 50 BIAA