smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)Cc1c(O)cc(Cl)cc1Cl 526056057 KONYLKHUWFWGPO-UHFFFAOYSA-N 220.099 2.761 10 50 BFCA Nc1ccc(N2CCC[C@@H]2C(F)(F)F)cc1 76054136 CLJVIYRZQWRFSW-SNVBAGLBSA-N 230.233 2.800 10 50 BFCA CN(C)c1ccc(CN2CCCCC2)cc1 277515 DLFSDOSZBWOOKO-UHFFFAOYSA-N 218.344 2.739 10 50 BFCA CC(=O)c1ccc(O)c(CN2CCCCC2)c1 20268105 GHFAMDMJBIXKPC-UHFFFAOYSA-N 233.311 2.581 10 50 BFCA CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N2 4234927 JTSJPXTXISWCHS-UHIISALHSA-N 243.306 2.787 10 50 BFCA c1cc(COc2ccc(N3CCCC3)cc2)no1 178195251 XAKSRTYQGYAXMC-UHFFFAOYSA-N 244.294 2.854 10 50 BFCA Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 169299665 AUAYMJLUZNBPQT-SUNKGSAMSA-N 243.306 2.842 10 50 BFCA CC(C)(C)OC(=O)N1CCC(CN=[N+]=[N-])CC1 42384223 BFPSPDBWZJTTOQ-UHFFFAOYSA-N 240.307 2.944 10 50 BFCA Cc1cc(CO)c(C)n1-c1ccc(F)cc1 470722 RXDPKDMALDFFCU-UHFFFAOYSA-N 219.259 2.726 10 50 BFCA in-vitro COC(=O)c1ccc(Oc2ccc(N)cc2)cc1 9239354 DKBOFXZTTWKXQL-UHFFFAOYSA-N 243.262 2.848 10 50 BFCA in-vitro CCc1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21 216193989 YBYRARMSNPLHJJ-SUHUHFCYSA-N 243.306 2.787 10 50 BFCA CNCc1ccc(N2CCC(C)CC2)cc1 32919562 LDJWJNLFXWFVPE-UHFFFAOYSA-N 218.344 2.642 10 50 BFCA Cc1cc(Cc2ccc(N)cc2)cc(C)n1 238530029 UULYPLNMFMJNIB-UHFFFAOYSA-N 212.296 2.871 10 50 BFCA Cc1cc(Oc2ccc(N)cc2)ccn1 11919446 FUTUMJDCMILZFM-UHFFFAOYSA-N 200.241 2.765 10 50 BFCA Nc1sccc1C(=O)Nc1ccccc1F 16971868 SCJDSQKLUAMCRD-UHFFFAOYSA-N 236.271 2.722 10 50 BFCA CC1(C)CC(=O)c2c(oc3cc(O)c(O)cc23)C1 1620239 YPKVVPNXHVITTF-UHFFFAOYSA-N 246.262 2.999 10 50 BFCA CCc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2 4234928 JTSJPXTXISWCHS-COPLHBTASA-N 243.306 2.787 10 50 BFCA CN(C)c1ccc(CNC2CCCC2)cc1 5078321 DIOBOTNQVAJQMT-UHFFFAOYSA-N 218.344 2.785 10 50 BFCA Oc1ccc(/N=N/c2ccccn2)c(O)c1 100020159 RJNYNDHYSJRRDW-BUHFOSPRSA-N 215.212 2.908 10 50 BFCA CC(C)(C)OC(=O)N1CC[C@H](N=[N+]=[N-])[C@@H](F)C1 169725998 SEAVSWPCIFSAHP-YUMQZZPRSA-N 244.270 2.644 10 50 BFCA in-vitro C/C(=C1/SC(=S)N(C)C1=O)c1ccccc1 1164211 DHDNZRHSXKEUDL-NTMALXAHSA-N 249.360 2.908 10 50 BFCA CCOC(=O)c1sc2ccccc2c1O 11692174 KRXONUVWZRBHQR-UHFFFAOYSA-N 222.265 2.784 10 50 BFCA in-vitro Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1 267007 DKSYSLOSBLCHEL-UHFFFAOYSA-N 229.279 2.851 10 50 BFCA in-vitro Cc1ccc(C)c(/C=C2/SC(=S)NC2=O)c1 12407090 MAJYXNRQWPLXHB-UXBLZVDNSA-N 249.360 2.792 10 50 BFCA Cc1cccc(NCc2ccccc2O)n1 19094265 AEENCSHKTVTKMV-UHFFFAOYSA-N 214.268 2.708 10 50 BFCA in-vitro Cc1cc(Cc2ccc(N)cc2)ccc1N 5330596 AFEORBFSJSJGDW-UHFFFAOYSA-N 212.296 2.750 10 50 BFCA NC(=O)C=C1c2ccccc2CCc2ccccc21 398495 TYQJTQLERZPWEK-UHFFFAOYSA-N 249.313 2.702 10 50 BFCA O=c1[nH]n(N=Nc2ccccc2)c2ccccc12 254828194 GMAVKWXBUMBMOF-UHFFFAOYSA-N 238.250 2.877 10 50 BFCA O=C1N=C(S)S/C1=C/c1ccccc1F 12341770 PPZBKJKFBVRKKK-VMPITWQZSA-N 239.296 2.726 10 50 BFCA CN1C(=O)/C(=C/c2ccccc2)SC1=S 1512797 WGWHJLDAXAFZNG-CLFYSBASSA-N 235.333 2.518 10 50 BFCA CCN(CC)Cc1c(C)ccc(C)c1O 4742619 HMLGJNITDIMQCI-UHFFFAOYSA-N 207.317 2.851 10 50 BFCA CCc1ccc(/C=C2/SC(=S)NC2=O)cc1 12406714 SVXDHPADAXBMFB-JXMROGBWSA-N 249.360 2.738 10 50 BFCA in-vitro Cc1cc([N+](=O)[O-])cc2c1NC[C@H]1CC=C[C@H]21 4132661 IABOMDLOTCVEFQ-KOLCDFICSA-N 230.267 2.988 10 50 BFCA C[C@@H]1CCCCN1c1ccc(CN)cc1 2538832 MWEYRDMMAFUJNL-LLVKDONJSA-N 204.317 2.524 10 50 BFCA Cc1ccsc1/C=C1\SC(=S)NC1=O 12406692 BPDHNUJGWAMQFM-DAXSKMNVSA-N 241.362 2.545 10 50 BFCA Nc1ccc(Oc2cccc(N)c2)cc1 403218 ZBMISJGHVWNWTE-UHFFFAOYSA-N 200.241 2.643 10 50 BFCA biogenic CCc1ccc(/C=C2\SC(=S)NC2=O)cc1 12406716 SVXDHPADAXBMFB-YFHOEESVSA-N 249.360 2.738 10 50 BFCA in-vitro O=C1NC(=S)/C(=C\c2ccccc2)S1 2490350 ZXBRLSSWWJQDPF-SOFGYWHQSA-N 221.306 2.811 10 50 BFCA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\O 100502644 SELLJSVBSFVATN-POHAHGRESA-N 236.658 2.504 10 50 BFCA Cc1ccc(O)c(CN2CCCCC2)c1 4748058 SMZFAZCVXCKGAC-UHFFFAOYSA-N 205.301 2.687 10 50 BFCA CC(C)(Oc1ccc(N)cc1)C(F)(F)F 114503992 BCUVBEKGHWGTHG-UHFFFAOYSA-N 219.206 2.989 10 50 BFCA Cc1ccc(C)n1-c1ccc2c(c1)OCO2 378448 MZAURJBWDLNTBD-UHFFFAOYSA-N 215.252 2.823 10 50 BFCA Nc1ccc(NC(=O)NC2CCCCC2)cc1 267427 MBHQHCVQHAQQMY-UHFFFAOYSA-N 233.315 2.723 10 50 BFCA Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N2 4245160 QYUJXIHOGIEIGB-GBIKHYSHSA-N 229.279 2.533 10 50 BFCA biogenic,in-vitro Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 2380403 QYUJXIHOGIEIGB-CWSCBRNRSA-N 229.279 2.533 10 50 BFCA in-vitro Cc1ccc2c(c1C)N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 3999497 UORZCPZFZNBVDZ-WDMOLILDSA-N 243.306 2.842 10 50 BFCA biogenic CC(C)(C)OC(=O)N1CCc2cccc(O)c2C1 85210635 XRFYCODXEUSTFU-UHFFFAOYSA-N 249.310 2.685 10 50 BFCA COC(=O)/C(=C\c1ccc(OC)cc1)N=[N+]=[N-] 104067869 ZKCMUJJJOWHRBB-JXMROGBWSA-N 233.227 2.519 10 50 BFCA COc1cccc(CN2CCC[C@H](C)C2)c1O 4988819 LWFQMLNWGPVHCD-NSHDSACASA-N 235.327 2.633 10 50 BFCA CCN1C(=O)C(=C2CCCC2)SC1=S 1505464 NSLKFEKGABUJFH-UHFFFAOYSA-N 227.354 2.695 10 50 BFCA C[C@@H]1CCCN(Cc2ccc(N)cc2)C1 20191894 SGENRNIJCPZVRA-LLVKDONJSA-N 204.317 2.501 10 50 BFCA in-vitro CCOC(=O)C1=C(C)Nc2ccccc2S1 228917 NCZIRXVLKKERGP-UHFFFAOYSA-N 235.308 2.999 10 50 BFCA C[C@H](NC(=O)OC(C)(C)C)c1ccccc1O 144565478 HAHWVHMWUPNZJG-VIFPVBQESA-N 237.299 2.978 10 50 BFCA Cc1ccc(C(=O)c2ccsc2N)cc1 415525 UWIVAEMDLQKOIY-UHFFFAOYSA-N 217.293 2.870 10 50 BFCA in-vitro C[C@H]1CCCN(Cc2ccc(N)cc2)C1 20191898 SGENRNIJCPZVRA-NSHDSACASA-N 204.317 2.501 10 50 BFCA in-vitro CCc1nnc(NCc2c(C)cccc2O)s1 888095171 LPVPGIPFFPIIQD-UHFFFAOYSA-N 249.339 2.727 10 50 BFCA COC(=O)C1=C(C)Nc2ccccc2S1 4045566 HABUAUOEGULWTO-UHFFFAOYSA-N 221.281 2.609 10 50 BFCA Cc1cc([N+](=O)[O-])cc2c1NC[C@H]1CC=C[C@@H]21 4132668 IABOMDLOTCVEFQ-MWLCHTKSSA-N 230.267 2.988 10 50 BFCA Cc1ccc([N+](=O)[O-])c2c1NC[C@@H]1CC=C[C@H]21 4859598 HOVOLANUPUAQIQ-UWVGGRQHSA-N 230.267 2.988 10 50 BFCA CN(C)Cc1cc(Cl)cc(Cl)c1O 31614398 MHXBUQBHTYREBE-UHFFFAOYSA-N 220.099 2.761 10 50 BFCA Cc1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4234931 MLQAOQXASUWCLY-XWIASGKRSA-N 229.279 2.533 10 50 BFCA CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 169617930 JTSJPXTXISWCHS-SUNKGSAMSA-N 243.306 2.787 10 50 BFCA NCc1cc(Cl)c2ccccc2c1O 27655996 YDCQHJGVCARFQQ-UHFFFAOYSA-N 207.660 2.658 10 50 BFCA C=CC(=O)N(Cc1ccc(N(C)C)cc1)C(C)C 1120553015 POIOXEYQAGDWJC-UHFFFAOYSA-N 246.354 2.676 10 50 BFCA CC(C)(C)OC(=O)NCCCCN=[N+]=[N-] 34485067 KIYMIEPOGRDHRF-UHFFFAOYSA-N 214.269 2.602 10 50 BFCA in-vitro CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 169617931 JTSJPXTXISWCHS-GYSYKLTISA-N 243.306 2.787 10 50 BFCA Cc1cc(C=O)c(C)n1-c1ccc2c(c1)OCO2 308842 QPFVKFZJNJFLCL-UHFFFAOYSA-N 243.262 2.635 10 50 BFCA CC(=O)c1ccc(OCCCN=[N+]=[N-])cc1 585671978 KVKIRBNEWDFCHB-UHFFFAOYSA-N 219.244 2.968 10 50 BFCA Cc1ccc(-n2c(C)cc(CN)c2C)cc1 11851003 LCVFVWMTHNCWCY-UHFFFAOYSA-N 214.312 2.861 10 50 BFCA Cc1oc2ccc(O)c(CN(C)C)c2c1[C@H](C)O 22147247 JPDWRGSLRNWIFT-QMMMGPOBSA-N 249.310 2.562 10 50 BFCA Cc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 12341792 SAFXQIFSQCIXGO-JXMROGBWSA-N 249.360 2.826 10 50 BFCA C[C@H](NC(=O)c1ccsc1N)c1ccccc1 6929880 QCIQXJAIOMLEHI-VIFPVBQESA-N 246.335 2.821 10 50 BFCA Nc1sccc1C(=O)Nc1ccccc1 334352 DVCRVYBBYYJJST-UHFFFAOYSA-N 218.281 2.583 10 50 BFCA Cc1cccc(/C=C2/SC(=S)N(C)C2=O)c1 2053572 JGWDVGVIKVARIF-JXMROGBWSA-N 249.360 2.826 10 50 BFCA CCCCN(C)Cc1cc([N+](=O)[O-])ccc1O 23281852 XZVFSEJMBXUCBM-UHFFFAOYSA-N 238.287 2.532 10 50 BFCA Cc1ccc(CC(=O)O)n1-c1ccc(F)cc1 33824723 SWCFYKZZJMBYJG-UHFFFAOYSA-N 233.242 2.552 10 50 BFCA Cc1ccc(C(=O)O)c(OCCCN=[N+]=[N-])c1 306147540 DDBYOHIJZSUWBL-UHFFFAOYSA-N 235.243 2.772 10 50 BFCA O=C1N=C(S)S/C1=C/c1ccc(F)cc1 12341779 BQOQSIQMDZUHKF-VMPITWQZSA-N 239.296 2.726 10 50 BFCA O=[N+]([O-])/C=C\c1ccc(N2CCCCC2)cc1 15835874 UBBOZDYLONLBLY-FLIBITNWSA-N 232.283 2.924 10 50 BFCA Nc1ccc(OC(F)(F)C(F)(F)F)cc1 20286430 MDODMMABKXPUEN-UHFFFAOYSA-N 227.132 2.803 10 50 BFCA CCC[C@H]1COCCN1Cc1cccc(C)c1O 65372924 STJVLAFCZPPDSN-AWEZNQCLSA-N 249.354 2.702 10 50 BFCA CC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1 1531861 TTYOHMFLCXENHR-GQCTYLIASA-N 248.278 2.620 10 50 BFCA endogenous,in-man CCN(CC)/N=N/c1[nH]nc2nc(C)cc(C)c12 13479341 ZEEOXIOHEVEEGV-WUKNDPDISA-N 246.318 2.915 10 50 BFCA CN(C)c1ccc([C@H]2CCCCN2)cc1 3734419 QSGXWINHLINQGE-CYBMUJFWSA-N 204.317 2.567 10 50 BFCA in-vitro CC[n+]1c(/C=C/N(C)C)sc2ccccc21 49722546 UYNXHUOESPMDFA-UHFFFAOYSA-N 233.360 2.741 10 50 BFCA Cc1cncc(NCc2ccccc2O)c1 117871737 YTZTWSPEPQMIJV-UHFFFAOYSA-N 214.268 2.708 10 50 BFCA CN1C(=O)/C(=C\c2ccsc2)SC1=S 4482053 IQNKLDAUEWGKLV-QPJJXVBHSA-N 241.362 2.579 10 50 BFCA Nc1ccc(Oc2ccc(F)cc2)nc1 92681 KJADQTVNOQCJCC-UHFFFAOYSA-N 204.204 2.595 10 50 BFCA in-vitro Cc1ccc(O)c(CNc2nccs2)c1 466493 BJCRDJCAGQQMRU-UHFFFAOYSA-N 220.297 2.769 10 50 BFCA Oc1ccccc1CNc1ccccc1O 1695097 HDWVDSYZYJBIIH-UHFFFAOYSA-N 215.252 2.710 10 50 BFCA Nc1ccc(Cc2nc3ccccc3[nH]2)cc1 215272 PNSYWRFRQUUYMG-UHFFFAOYSA-N 223.279 2.736 10 50 BFCA [N-]=[N+]=NC[C@H]1CCCN1C(=O)c1ccccc1 96032099 BBCMHLSEGQGGQP-LLVKDONJSA-N 230.271 2.602 10 50 BFCA CCN1C(=O)/C(=C/c2ccccc2)SC1=S 1231725 ZQDPYAPUFMILTB-NTMALXAHSA-N 249.360 2.908 10 50 BFCA CN(C(=O)OC(C)(C)C)c1ccc(N)cc1 34235878 CPTVSMDBNANEBP-UHFFFAOYSA-N 222.288 2.640 10 50 BFCA in-vitro Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 100827597 QYUJXIHOGIEIGB-NRUUGDAUSA-N 229.279 2.533 10 50 BFCA biogenic,in-vitro c1cc(N2CCCCC2)ccc1CNC1CC1 4272211 UNFZQBXRXGLJLF-UHFFFAOYSA-N 230.355 2.929 10 50 BFCA in-vitro Oc1ccc(N=Nc2ccccn2)c(O)c1 252626980 RJNYNDHYSJRRDW-UHFFFAOYSA-N 215.212 2.908 10 50 BFCA Cc1ccc([N+](=O)[O-])c2c1NC[C@H]1CC=C[C@H]21 4859597 HOVOLANUPUAQIQ-ZJUUUORDSA-N 230.267 2.988 10 50 BFCA CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 1775953452 AJFWITSBVLLDCC-UHFFFAOYSA-N 240.262 2.579 10 50 BFCA Cc1cccnc1NCc1ccccc1O 394894 OIQQRLRYXHZROE-UHFFFAOYSA-N 214.268 2.708 10 50 BFCA in-vitro Cc1cc(/N=N/c2ccc(O)cc2)[nH]n1 15635842 AWCGENZMJXTVGI-WYMLVPIESA-N 202.217 2.839 10 50 BFCA CC(C)OC(=O)/N=N/C(=O)OC(C)C 12359970 VVWRJUBEIPHGQF-MDZDMXLPSA-N 202.210 2.529 10 50 BFCA in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1CN=[N+]=[N-] 71769536 HRLUZSSGBKDEGK-QMMMGPOBSA-N 226.280 2.696 10 50 BFCA in-vitro O=C1c2ccccc2C(=O)C1c1ccc(F)cc1 100091724 NASXCEITKQITLD-UHFFFAOYSA-N 240.233 2.989 10 50 BFCA world [N-]=[N+]=NCC(=O)c1c[nH]c2ccccc12 108412721 RVGGCQYJQDRSGG-UHFFFAOYSA-N 200.201 2.661 10 50 BFCA Nc1ccc2noc3c2c1C(=O)c1ccccc1-3 304756 LDZUYVMGXVWEED-UHFFFAOYSA-N 236.230 2.621 10 50 BFCA CN(C)c1ccc([C@@H]2CCCCN2)cc1 2582610 QSGXWINHLINQGE-ZDUSSCGKSA-N 204.317 2.567 10 50 BFCA in-vitro CCC1=N[C@@H](c2ccccc2O)N(O)C1(C)C 19607470 RPGRKXMLSJBZEO-GFCCVEGCSA-N 234.299 2.725 10 50 BFCA O=C1CC2(CCCCC2)Oc2c1ccc(O)c2O 8733260 VXZPJQXETDFJCN-UHFFFAOYSA-N 248.278 2.766 10 50 BFCA biogenic O=C1c2ccccc2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 100487905 MVIKHPHEDJNFFN-WTTBSCSTSA-N 224.259 2.504 10 50 BFCA Cc1cc(C=O)c(C)n1-c1ccccc1C(=O)O 5587482 SAXDDXYGAIBIBX-UHFFFAOYSA-N 243.262 2.605 10 50 BFCA [N-]=[N+]=NC(F)(F)C(F)(F)Br 2325712126 RBTHTFCUTJOAQZ-UHFFFAOYSA-N 221.939 2.877 10 50 BFCA COc1ccc2[nH]cc(C(=O)CN=[N+]=[N-])c2c1 135799641 FZSTVQOIDMJBLX-UHFFFAOYSA-N 230.227 2.670 10 50 BFCA Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1 4981543 XHVFCOOFJKCIAP-UHFFFAOYSA-N 229.239 2.921 10 50 BFCA CC(C)(C)OC(=O)N1CC[C@@H](N=[N+]=[N-])[C@H](F)C1 207033585 SEAVSWPCIFSAHP-HTQZYQBOSA-N 244.270 2.644 10 50 BFCA Nc1ccc(OCc2cccc(F)c2)cc1 9239365 LMKDKHDGVBPEKI-UHFFFAOYSA-N 217.243 2.987 10 50 BFCA in-vitro [N-]=[N+]=NCCOc1ccc(Cl)cc1C(=O)O 306147557 XTKMNRAXCWMFAC-UHFFFAOYSA-N 241.634 2.727 10 50 BFCA Cc1ccc(C)n1-c1ccc(CO)cc1 169573 IWIUMZSUGZEFOJ-UHFFFAOYSA-N 201.269 2.586 10 50 BFCA in-vitro O=C1NC(=S)/C(=C\c2ccccc2F)S1 12407134 FSHHQNXYNQINPA-VMPITWQZSA-N 239.296 2.950 10 50 BFCA CC(C)(C)OC(=O)NCc1ccc(F)cc1O 72190260 XBCSBHFBCUXUIW-UHFFFAOYSA-N 241.262 2.556 10 50 BFCA O=C1c2ccccc2C(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2CC1 100487947 UUILUGXGLYHBPX-NUZBWSBOSA-N 238.286 2.894 10 50 BFCA Cc1ccc(C(=O)C(=O)c2ccc(C)o2)o1 2864205 VGUPOUZEZBHFKI-UHFFFAOYSA-N 218.208 2.555 10 50 BFCA [N-]=[N+]=C(C(=O)c1ccccc1)c1ccccc1 4417027 LVLXAIROXMLXJY-UHFFFAOYSA-N 222.247 2.588 10 50 BFCA Oc1ccc(F)cc1CNC1CCSCC1 226607701 OYJAUZNSWBYNJP-UHFFFAOYSA-N 241.331 2.517 10 50 BFCA Nc1ccc(Oc2ccc(C(=O)O)cc2)cc1 127654 DVFCGSZRLJQHJA-UHFFFAOYSA-N 229.235 2.759 10 50 BFCA biogenic,in-vitro Cc1ccnc(NCc2ccccc2O)c1 19094108 VQKDOWCHFDCYAG-UHFFFAOYSA-N 214.268 2.708 10 50 BFCA in-vitro COc1cccc(-c2ccc(O)c(O)c2)c1 1875336782 HJLBTEIAXLLZEP-UHFFFAOYSA-N 216.236 2.773 10 50 BFCA Cc1ccc(C)n1-c1ccc2c(c1)COC2=O 1079645 DBFOQIDXYBNUJO-UHFFFAOYSA-N 227.263 2.765 10 50 BFCA C[C@@H](N)c1ccc(N2CCCCC2)cc1 4343027 TZRGEQLNGUDZDO-LLVKDONJSA-N 204.317 2.697 10 50 BFCA in-vitro Cc1c(C(=O)CN=[N+]=[N-])c2ccccc2n1C 252499588 SBVWRAIVDXGTMN-UHFFFAOYSA-N 228.255 2.980 10 50 BFCA CC/C(C)=C1/SC(N2CCCCC2)=NC1=O 455909 WADQBGNRXUMAQJ-MDZDMXLPSA-N 238.356 2.786 10 50 BFCA [N-]=[N+]=NCc1ccc(-c2ncon2)cc1 72140627 ALTCTJVFJNYACQ-UHFFFAOYSA-N 201.189 2.547 10 50 BFCA Nc1ccc(N2CCC[C@H]2C(F)(F)F)cc1 76054147 CLJVIYRZQWRFSW-JTQLQIEISA-N 230.233 2.800 10 50 BFCA C[C@@H](NC(=O)c1ccsc1N)c1ccccc1 6932275 QCIQXJAIOMLEHI-SECBINFHSA-N 246.335 2.821 10 50 BFCA Cc1cc([N+](=O)[O-])cc2c1NC[C@@H]1CC=C[C@H]21 4132665 IABOMDLOTCVEFQ-ONGXEEELSA-N 230.267 2.988 10 50 BFCA C[C@H]1CCCN(c2ccc([C@@H](C)N)cc2)C1 13518466 SFAHERZIKBIHIW-NWDGAFQWSA-N 218.344 2.943 10 50 BFCA CCC(=O)NCc1ccc(N2CCCCC2)cc1 49740462 DHZGDBDJGJSCRO-UHFFFAOYSA-N 246.354 2.703 10 50 BFCA Nc1ccc(Oc2ccccc2CC(=O)O)cc1 1772574307 YYCBRBMOVAZTRL-UHFFFAOYSA-N 243.262 2.688 10 50 BFCA CC(C)(C)OC(=O)N[C@@H]1CCc2cccc(O)c21 137135096 NLAUJJUTPTUEAA-SNVBAGLBSA-N 249.310 2.904 10 50 BFCA Nc1ccc(Oc2ccc(F)cc2F)nc1 92651 YXBJKFLKYCEHCM-UHFFFAOYSA-N 222.194 2.734 10 50 BFCA COc1ccc(N)cc1-n1c(C)ccc1C 267017 VUEBXYJBULSCQG-UHFFFAOYSA-N 216.284 2.685 10 50 BFCA in-vitro COc1ccccc1-n1c(C)cc(C=O)c1C 858761 LJUKIOLDWAYBCI-UHFFFAOYSA-N 229.279 2.915 10 50 BFCA in-vitro CC1CCN(Cc2ccccc2O)CC1 15442235 KKDFLBIPBBFWNJ-UHFFFAOYSA-N 205.301 2.624 10 50 BFCA Cc1cc(C(=O)O)c(C)n1-c1ccccc1 106629 CIRVCSCFJALBOH-UHFFFAOYSA-N 215.252 2.792 10 50 BFCA in-vitro CN(C)Cc1c(O)ccc2ccccc12 129301 GOHHBFSPKLRUNF-UHFFFAOYSA-N 201.269 2.607 10 50 BFCA CSC(=S)NCc1c[nH]c2ccccc12 2382836 QYKQWFZDEDFELK-UHFFFAOYSA-N 236.365 2.905 10 50 BFCA endogenous,in-man COc1cccc(-n2c(C)cc(C=O)c2C)c1 619235 XTPVHYRCFNPCRL-UHFFFAOYSA-N 229.279 2.915 10 50 BFCA in-vitro Cc1ccc(O)c(CNc2ccccn2)c1 19094012 XXXXITSFOHPNRC-UHFFFAOYSA-N 214.268 2.708 10 50 BFCA in-vitro O=C(C(=O)c1cccs1)c1ccccc1 2813359 XRKPGGCWIIXZNF-UHFFFAOYSA-N 216.261 2.814 10 50 BFCA CCN(c1ccc(N)cc1)c1nc(C)cc(C)n1 154217 HVCMPZYQDQNWBN-UHFFFAOYSA-N 242.326 2.834 10 50 BFCA CCCCc1cc(=O)oc2c(O)c(O)ccc12 2865681 GDGBIWNBPUQGGZ-UHFFFAOYSA-N 234.251 2.547 10 50 BFCA biogenic Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)O)N2 4245162 QYUJXIHOGIEIGB-GIPNMCIBSA-N 229.279 2.533 10 50 BFCA biogenic,in-vitro COc1cccc(CNc2ccc(C)cn2)c1O 403769 RJUJGDVUIMLRKF-UHFFFAOYSA-N 244.294 2.716 10 50 BFCA Cc1ccc(C(N)=O)cc1-n1c(C)ccc1C 4840381 UGNCTVSWEUCFCB-UHFFFAOYSA-N 228.295 2.501 10 50 BFCA Nc1ccc(Oc2ccccc2C(=O)O)cc1 3884303 QHUNNXCUJKOGMN-UHFFFAOYSA-N 229.235 2.759 10 50 BFCA in-vitro CCOc1cccc(CN2CCCCC2)c1O 4987774 MZQSFDCOOPAHRB-UHFFFAOYSA-N 235.327 2.777 10 50 BFCA COc1cccc(CNCc2ccccc2)c1O 4795874 ZQUCUPQSBCMHOT-UHFFFAOYSA-N 243.306 2.691 10 50 BFCA O=C1c2ccccc2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2CC1 100487945 UUILUGXGLYHBPX-TXFQPVFDSA-N 238.286 2.894 10 50 BFCA [N-]=[N+]=NCCOCCOCc1ccccc1 214943997 MMTGEJWEROOVON-UHFFFAOYSA-N 221.260 2.530 10 50 BFCA in-vitro Cc1ccc([N+](=O)[O-])c2c1NC[C@H]1CC=C[C@@H]21 271050 HOVOLANUPUAQIQ-NXEZZACHSA-N 230.267 2.988 10 50 BFCA CCN(CC)c1ccc([C@H]2CCCN2)cc1 3732383 SQSHIRFCCMHEQW-CQSZACIVSA-N 218.344 2.957 10 50 BFCA in-vitro [N-]=[N+]=NCc1ccc(N2CCCC2=O)cc1 242687318 UFCAJBBNJYFEIQ-UHFFFAOYSA-N 216.244 2.624 10 50 BFCA CC1CCN(Cc2ccc(N)cc2)CC1 801747 UJZKENORBCZXBM-UHFFFAOYSA-N 204.317 2.501 10 50 BFCA in-vitro Cc1cc(C=O)c(C)n1-c1cccc(C(=O)O)c1 4701661 NSUJXPAWDKAXDQ-UHFFFAOYSA-N 243.262 2.605 10 50 BFCA Cc1cccc(N2C(=O)[C@H](C)SC2=S)c1 3622074 MEBYPABBRRKTFH-QMMMGPOBSA-N 237.349 2.748 10 50 BFCA COC(=O)c1ccccc1Oc1ccc(N)cc1 168899 FXHKMQZPYDWTCS-UHFFFAOYSA-N 243.262 2.848 10 50 BFCA [N-]=[N+]=NCc1ccc(O)c2ncccc12 8701978 UAKQXPQBTQRSNX-UHFFFAOYSA-N 200.201 2.751 10 50 BFCA O=C1c2ccccc2C(=O)C1c1ccc(O)cc1 100464924 VTQJAXNKAJABAA-UHFFFAOYSA-N 238.242 2.555 10 50 BFCA Nc1ccc(C[C@H](C(=O)O)c2ccccc2)cc1 217000 XONFDEZWKOHVGX-AWEZNQCLSA-N 241.290 2.680 10 50 BFCA Nc1ccc(OC(F)(F)C(F)F)cc1 2584316 ZQQSVTYLRGGCEI-UHFFFAOYSA-N 209.142 2.506 10 50 BFCA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](N=[N+]=[N-])[C@@H](F)C1 169725995 SEAVSWPCIFSAHP-JGVFFNPUSA-N 244.270 2.644 10 50 BFCA in-vitro Nc1ccc(OCc2cnc(Cl)s2)cc1 86778024 RPBDDHGCEIYCRY-UHFFFAOYSA-N 240.715 2.958 10 50 BFCA CC(/C=C/c1ccc(N(C)C)cc1)=C\C(=O)O 4982112 ZNJDQNMSNXLIRW-PMXBNEBOSA-N 231.295 2.797 10 50 BFCA Cc1ccc(/C=C2\SC(=O)NC2=S)o1 12407139 RFQYZZVWLNKDCK-DAXSKMNVSA-N 225.294 2.713 10 50 BFCA Nc1sccc1C(=O)c1ccccc1F 38886935 BOVQHSNGZZKMTM-UHFFFAOYSA-N 221.256 2.700 10 50 BFCA Oc1ccccc1[C@H]1CC(c2ccccc2)=NN1 3866159 GXXCWDUSIIIOAY-CQSZACIVSA-N 238.290 2.831 10 50 BFCA in-vitro Cc1ccc(CCNCc2cc(F)ccc2O)o1 689732278 FPNOROMYMDZTFY-UHFFFAOYSA-N 249.285 2.765 10 50 BFCA Nc1ccc(C[C@@H](C(=O)O)c2ccccc2)cc1 216998 XONFDEZWKOHVGX-CQSZACIVSA-N 241.290 2.680 10 50 BFCA CCCCNCc1c(O)cccc1Cl 83551193 ACZHRLIKZKQGNZ-UHFFFAOYSA-N 213.708 2.935 10 50 BFCA NNc1c2ccccc2nc2ccccc12 4271993 SVANEUDZNISLJD-UHFFFAOYSA-N 209.252 2.674 10 50 BFCA COc1ccccc1-n1c(C)cc(C(=O)O)c1C 216864 RZQWEQFMIYFBCO-UHFFFAOYSA-N 245.278 2.801 10 50 BFCA [N-]=[N+]=NCCCOc1ccc(F)cc1C(=O)O 306147558 YGQJVAAWMNVZNR-UHFFFAOYSA-N 239.206 2.603 10 50 BFCA CNCc1ccc(N2CCCC[C@H]2C)cc1 32919575 GVLPZFULNVJERP-GFCCVEGCSA-N 218.344 2.785 10 50 BFCA CN(C)c1ccc(/C=C\c2cccc[n+]2[O-])cc1 39943612 NDTJJMTVAYNUCL-FLIBITNWSA-N 240.306 2.556 10 50 BFCA Cc1cc(-c2ccnc3c2ccn3C)cnc1N 72168726 SKEWRYGRJPRPNE-UHFFFAOYSA-N 238.294 2.526 10 50 BFCA Oc1ccccc1[C@@H]1CC(c2ccccc2)=NN1 3866158 GXXCWDUSIIIOAY-AWEZNQCLSA-N 238.290 2.831 10 50 BFCA in-vitro Nc1ccc(Cn2cnc(Cl)c2Cl)cc1 4240530 OEHBMGDHNCWLQX-UHFFFAOYSA-N 242.109 2.820 10 50 BFCA S=C(NCc1ccccn1)Nc1ccccc1 166938 SOUKKKCMEOLENT-UHFFFAOYSA-N 243.335 2.568 10 50 BFCA CC1=NN(c2ccccc2)C(=O)C1=C(C)C 194312 ZSQBZSXNYJOIQD-UHFFFAOYSA-N 214.268 2.746 10 50 BFCA CC(C)OC(=O)N=NC(=O)OC(C)C 242688652 VVWRJUBEIPHGQF-UHFFFAOYSA-N 202.210 2.529 10 50 BFCA Cc1cc(C=O)c(C)n1-c1cccc(O)c1 4414078 UTQOTDNCBWDUFZ-UHFFFAOYSA-N 215.252 2.612 10 50 BFCA in-vitro Cc1cc(Oc2ccc(N)cc2)ccc1N 141706799 QQXSTFDBQQMOEK-UHFFFAOYSA-N 214.268 2.952 10 50 BFCA Cc1ccc(C)n1-c1cccc(C(=O)O)c1 29114 NJPUZFUOUGTNOV-UHFFFAOYSA-N 215.252 2.792 10 50 BFCA in-vivo Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1 5552326 CDRPUGZCRXZLFL-UPHRSURJSA-N 244.246 2.679 10 50 BFCA biogenic,in-vitro COc1cccc(CN2CCCCCC2)c1O 4988991 UBJZFFUEVPDZLP-UHFFFAOYSA-N 235.327 2.777 10 50 BFCA Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1 570155 JDHKVOPFSRGZMT-UHFFFAOYSA-N 226.279 2.830 10 50 BFCA in-vitro CC(C)CCNCc1ccc(N(C)C)cc1 13718340 GALIQNMICRIDHU-UHFFFAOYSA-N 220.360 2.888 10 50 BFCA Cc1oc2ccc(O)c(CN(C)C)c2c1[C@@H](C)O 22147243 JPDWRGSLRNWIFT-MRVPVSSYSA-N 249.310 2.562 10 50 BFCA CC(C)(C)OC(=O)N1CCC[C@@H]1CN=[N+]=[N-] 71769535 HRLUZSSGBKDEGK-MRVPVSSYSA-N 226.280 2.696 10 50 BFCA in-vitro Oc1ccccc1CN1CCc2ccccc2C1 214556 YLGQUIKWUXLXSY-UHFFFAOYSA-N 239.318 2.951 10 50 BFCA Nc1sccc1C(=O)c1ccccc1 415532 VXIMIQNIBMDZCM-UHFFFAOYSA-N 203.266 2.561 10 50 BFCA aggregator,in-vitro CCc1cccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@@H]21 216194081 YBYRARMSNPLHJJ-JKOKRWQUSA-N 243.306 2.787 10 50 BFCA COC(=O)c1sccc1-n1c(C)ccc1C 82789 GPGHJQWNKOAJIK-UHFFFAOYSA-N 235.308 2.942 10 50 BFCA CC(C)(C)c1nnc(NCc2ccccc2O)o1 881872513 LEGRVTRDULQSTB-UHFFFAOYSA-N 247.298 2.685 10 50 BFCA CC(C)(C)OC(=O)Nc1ccc(N)cc1 57559 WIVYTYZCVWHWSH-UHFFFAOYSA-N 208.261 2.616 10 50 BFCA Nc1ccc(CCc2ccc(O)cc2)cc1 34925604 OQZQKSRWJGTVKG-UHFFFAOYSA-N 213.280 2.760 10 50 BFCA Oc1ccccc1CNc1nc2ccccc2[nH]1 285476 OCDMDLRMBVJKCG-UHFFFAOYSA-N 239.278 2.881 10 50 BFCA CCN1C(=O)/C(=C\c2ccco2)SC1=S 4508927 NKTBMYLYHOYUOT-SOFGYWHQSA-N 239.321 2.501 10 50 BFCA Nc1ccc(Oc2ccc3c(c2)OCO3)cc1 4675949 QPOCERUJLCNHEI-UHFFFAOYSA-N 229.235 2.790 10 50 BFCA Cc1ccc(C)c(/C=C2\SC(=S)NC2=O)c1 12407093 MAJYXNRQWPLXHB-POHAHGRESA-N 249.360 2.792 10 50 BFCA in-vitro C[C@H]1CCCCN1c1ccc(CN)cc1 12357658 MWEYRDMMAFUJNL-NSHDSACASA-N 204.317 2.524 10 50 BFCA [N-]=[N+]=NCCCCOC(=O)c1ccccc1 238625106 CISOTFNZYJORQK-UHFFFAOYSA-N 219.244 2.934 10 50 BFCA Cc1nc(-c2ccc(O)c(O)c2)cs1 384355 NAJCJNKRIQETEO-UHFFFAOYSA-N 207.254 2.530 10 50 BFCA CCc1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4234944 YBYRARMSNPLHJJ-QKCSRTOESA-N 243.306 2.787 10 50 BFCA Cc1cccc(N2C(=O)[C@@H](C)SC2=S)c1 3622072 MEBYPABBRRKTFH-MRVPVSSYSA-N 237.349 2.748 10 50 BFCA CN(C)c1ccc(CNc2ccccn2)cc1 617335 WXQWZSULCDJOPQ-UHFFFAOYSA-N 227.311 2.760 10 50 BFCA COc1cccc(CN2CCC[C@@H](C)C2)c1O 4988818 LWFQMLNWGPVHCD-LLVKDONJSA-N 235.327 2.633 10 50 BFCA COc1ccc(NCc2ccc(N)cc2)cc1 208955 UQYSIZIPSCOIOQ-UHFFFAOYSA-N 228.295 2.890 10 50 BFCA CCCOc1ccc(N2CCCC2)cc1C(=O)O 14000365 QUFICQBISHGJTK-UHFFFAOYSA-N 249.310 2.774 10 50 BFCA Nc1nccc(-c2ccc(-n3cccc3)cc2)n1 2384384 VBADHXGDEDXSBS-UHFFFAOYSA-N 236.278 2.517 10 50 BFCA Cc1cc(C=O)c(C)n1-c1ccc(C(=O)O)cc1 153442 GPYVXQQXXCPCGK-UHFFFAOYSA-N 243.262 2.605 10 50 BFCA COc1ccc(O)c(CN2CCC[C@@H](C)C2)c1 276847 AZTSPONHWYJLOA-LLVKDONJSA-N 235.327 2.633 10 50 BFCA O=C(C(=O)c1cccs1)c1cccs1 1710767 UNWKVSDABPCZMK-UHFFFAOYSA-N 222.290 2.875 10 50 BFCA Nc1ccc(OCCOc2ccccc2)cc1 2165121 AEUZGHQIEXOKBD-UHFFFAOYSA-N 229.279 2.727 10 50 BFCA in-vitro CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)O)N2 4234929 JTSJPXTXISWCHS-JTNHKYCSSA-N 243.306 2.787 10 50 BFCA Cc1cc(C=O)c(C)n1-c1ccccc1O 4414076 GGKCNSFCOYBNFJ-UHFFFAOYSA-N 215.252 2.612 10 50 BFCA Nc1ccc(NC(=O)c2ccccc2)cc1 123070 GTTFJYUWPUKXJH-UHFFFAOYSA-N 212.252 2.521 10 50 BFCA in-vitro Cc1ccc(C)n1-c1ccc(CC(=O)O)cc1 244546 OJKIUURDWZWFAM-UHFFFAOYSA-N 229.279 2.721 10 50 BFCA in-vitro CN(C)c1ccc(-c2nc(C(=O)O)cs2)cc1 11730826 CSXUFSBJQHZIIV-UHFFFAOYSA-N 248.307 2.574 10 50 BFCA in-vitro Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 118073356 QYUJXIHOGIEIGB-BREBYQMCSA-N 229.279 2.533 10 50 BFCA biogenic,in-vitro CN(C)c1ccc(CNCc2ccco2)cc1 265974 CTIJIFPFXXKIKH-UHFFFAOYSA-N 230.311 2.635 10 50 BFCA in-vitro Cc1ccc(/C=C2\SC(=S)NC2=O)c(C)c1 7155165 FVAZWQJWDBXJSC-POHAHGRESA-N 249.360 2.792 10 50 BFCA in-vitro Cc1cc(C=O)c(C)n1-c1cccc([N+](=O)[O-])c1 2903811 VPEWMYSPADRRBT-UHFFFAOYSA-N 244.250 2.815 10 50 BFCA Nc1ccc(OCc2cccs2)cc1 11851885 LMGDKAKXCLDPAU-UHFFFAOYSA-N 205.282 2.909 10 50 BFCA in-vitro Cc1ccc(C(=O)O)cc1OCCCN=[N+]=[N-] 306147543 KXLYAQCQFWLEMZ-UHFFFAOYSA-N 235.243 2.772 10 50 BFCA Cc1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21 216194426 MLQAOQXASUWCLY-NDMJEZRESA-N 229.279 2.533 10 50 BFCA CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1 4300859 HJWUQHBYOGZTTM-UHFFFAOYSA-N 239.342 2.748 10 50 BFCA in-vitro Cc1cccc(N2C(=O)CSC2=S)c1C 1221188 FVQWFYNWBZZMII-UHFFFAOYSA-N 237.349 2.668 10 50 BFCA COc1ccc(C(=O)C(=O)c2ccccc2)cc1 1671392 NTINAJCDYRYMML-UHFFFAOYSA-N 240.258 2.761 10 50 BFCA biogenic,in-vivo CNCc1ccc2c(c1)CCCN2C(C)C 19093511 DGGKXQGPYZHQDU-UHFFFAOYSA-N 218.344 2.567 10 50 BFCA C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1O 144565291 HAHWVHMWUPNZJG-SECBINFHSA-N 237.299 2.978 10 50 BFCA CN1C(=O)/C(=C/c2cccs2)SC1=S 1664682 QMBBPRYHNDTPEM-ALCCZGGFSA-N 241.362 2.579 10 50 BFCA Oc1ccccc1CNC1CCCCC1 3886663 XVAKOBDEONKIIK-UHFFFAOYSA-N 205.301 2.815 10 50 BFCA in-vitro Cc1ccc(C)n1-c1ccc(C(=O)O)cc1 83790 WNZAIUIEXCYTCY-UHFFFAOYSA-N 215.252 2.792 10 50 BFCA Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 1620680 ASAOLTVUTGZJST-UHFFFAOYSA-N 230.223 2.969 10 50 BFCA in-vitro CCC[C@@H]1COCCN1Cc1cccc(C)c1O 65372923 STJVLAFCZPPDSN-CQSZACIVSA-N 249.354 2.702 10 50 BFCA O=[N+]([O-])c1ccc(NCc2ccccc2O)cc1 5158637 XXFBEWGVOTUXHP-UHFFFAOYSA-N 244.250 2.913 10 50 BFCA Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 14036 CDRPUGZCRXZLFL-OWOJBTEDSA-N 244.246 2.679 10 50 BFCA endogenous,in-man C[C@]12C(=O)c3ccccc3C(=O)[C@H]1[C@H]1C=C[C@@H]2C1 34592022 NELNWZJOZOSDFH-YBFQDZRDSA-N 238.286 2.894 10 50 BFCA in-vitro Cc1cc(C=O)c(C)n1-c1ccc(O)cc1 446693 YIRBZPNMDQECJX-UHFFFAOYSA-N 215.252 2.612 10 50 BFCA Oc1ccccc1CNCc1ccccc1 164259 FEIYUDNHQFTSBE-UHFFFAOYSA-N 213.280 2.682 10 50 BFCA Cc1nn(-c2ccc(N)cc2)c(C)c1Cl 11920540 NTUIGIBPYOJFTG-UHFFFAOYSA-N 221.691 2.725 10 50 BFCA in-vitro Cc1ccc(C(=O)c2ccc(O)c(O)c2)cc1 77286769 YNUSEKORCRKLMQ-UHFFFAOYSA-N 228.247 2.637 10 50 BFCA in-vitro Nc1ccc(CCc2ccc(N)cc2)cc1 56505 UHNUHZHQLCGZDA-UHFFFAOYSA-N 212.296 2.636 10 50 BFCA in-vitro COC(=O)c1sccc1Oc1ccc(N)cc1 168488 QBMUTHMQUMANOV-UHFFFAOYSA-N 249.291 2.909 10 50 BFCA O=C1c2ccccc2C(=O)C1c1ccccc1 100004862 NFBAXHOPROOJAW-UHFFFAOYSA-N 222.243 2.849 10 50 BFCA world COc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1 527404 JPCJXGCPGGBFCU-UHFFFAOYSA-N 245.278 2.801 10 50 BFCA Cc1ccccc1/C=C1/SC(=S)N(C)C1=O 12407065 IUQSEAWMZCUHDN-JXMROGBWSA-N 249.360 2.826 10 50 BFCA Nc1ccc(Oc2cccc(C(=O)O)c2)cc1 95215251 ZIKOFLSRJZCPKF-UHFFFAOYSA-N 229.235 2.759 10 50 BFCA Nc1ccc(Oc2ccc(N)cc2)cc1 260472 HLBLWEWZXPIGSM-UHFFFAOYSA-N 200.241 2.643 10 50 BFCA biogenic,in-vitro Cc1[nH]c2ccccc2c1C(=O)CN=[N+]=[N-] 252497156 QABBFDPMMPHKCK-UHFFFAOYSA-N 214.228 2.969 10 50 BFCA Nc1ccc(Cn2cnc3ccccc32)cc1 19262201 NONUWTMEUPNZCI-UHFFFAOYSA-N 223.279 2.667 10 50 BFCA in-vitro CCN(CC)c1ccc(/C=C/C(=O)O)cc1 54957114 DOERLUCWEUSMIF-JXMROGBWSA-N 219.284 2.631 10 50 BFCA in-vitro CN(C)c1ccc([C@@H]2CCCCCN2)cc1 2582646 BMOCNWFSKKENGB-AWEZNQCLSA-N 218.344 2.957 10 50 BFCA in-vitro Cc1ccc(C)c2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 2381319 UFDYDBRQKBXJOW-WDMOLILDSA-N 243.306 2.842 10 50 BFCA biogenic,in-vitro CN(C(=O)c1ccccc1)c1ccc(N)cc1 262153 QFFKTPBFSICAJY-UHFFFAOYSA-N 226.279 2.545 10 50 BFCA CC(=O)C(=O)c1cc(Cl)cc(Cl)c1 1529070 WWMMJQWHEMLODX-UHFFFAOYSA-N 217.051 2.765 10 50 BFCA in-vitro CCCCCc1nc(Cc2ccc(N)cc2)n[nH]1 822859109 RRRRPHLIEOTRJS-UHFFFAOYSA-N 244.342 2.710 10 50 BFCA Oc1cc(Br)cc(Cl)c1O 306707435 MITREKDXHAESMR-UHFFFAOYSA-N 223.453 2.514 10 50 BFCA COC(=O)c1ccc(-n2c(C)ccc2C)cc1 171622 FFRKCMKOLMHBCM-UHFFFAOYSA-N 229.279 2.881 10 50 BFCA in-vitro Cc1cc([N+](=O)[O-])cc2c1NC[C@@H]1CC=C[C@@H]21 4132671 IABOMDLOTCVEFQ-GXSJLCMTSA-N 230.267 2.988 10 50 BFCA Nc1ccc(/N=N/c2ccccc2)c(N)n1 95483532 QPFYXYFORQJZEC-FOCLMDBBSA-N 213.244 2.661 10 50 BFCA aggregator,world Cc1ccc(/C=C2/SC(=S)NC2=O)s1 12341790 ZULTYRGYZCNJJU-QPJJXVBHSA-N 241.362 2.545 10 50 BFCA Oc1ccc(/N=N/c2nccs2)c(O)c1 100019645 SHNIKUXMZFPPCS-VAWYXSNFSA-N 221.241 2.970 10 50 BFCA O=C1c2ccccc2C(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 100487908 MVIKHPHEDJNFFN-VDUILEQBSA-N 224.259 2.504 10 50 BFCA CC(C)c1nccn1Cc1ccc(N)cc1 4632173 UYBAXMHGHXDYJI-UHFFFAOYSA-N 215.300 2.637 10 50 BFCA in-vitro O=C(O)[C@H]1Nc2ccc(Cl)cc2[C@H]2C=CC[C@@H]12 69920 XQVYWCCDLAHPNJ-SBMIAAHKSA-N 249.697 2.878 10 50 BFCA Cc1ccc(C)n1-c1ccccc1C(=O)O 267002 ZLYUUANOICYAAL-UHFFFAOYSA-N 215.252 2.792 10 50 BFCA in-vitro CC1CCN(c2ccc([C@@H](C)N)cc2)CC1 12345338 TWSCIOBPDLQSBM-GFCCVEGCSA-N 218.344 2.943 10 50 BFCA CCc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](C(=O)O)N2 4234930 JTSJPXTXISWCHS-MISXGVKJSA-N 243.306 2.787 10 50 BFCA COc1cccc(CNC2CCCCC2)c1O 13686986 OYWWPBLRDUBVQZ-UHFFFAOYSA-N 235.327 2.823 10 50 BFCA C[C@H](N)c1ccc(N2CCCCC2)cc1 2538758 TZRGEQLNGUDZDO-NSHDSACASA-N 204.317 2.697 10 50 BFCA in-vitro O=C1c2ccccc2C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 169577066 MVIKHPHEDJNFFN-RBJBARPLSA-N 224.259 2.504 10 50 BFCA O=C1CSC(=S)N1c1ccc(Cl)cc1 1045021 JRWQAQZBEVDDQC-UHFFFAOYSA-N 243.740 2.705 10 50 BFCA Oc1c(CN2CCCCC2)ccc2cccnc12 19791718 WXMFPLZGDXLEMN-UHFFFAOYSA-N 242.322 2.926 10 50 BFCA CNCc1ccc(N2CCCCCC2)cc1 32919565 XDAOUUZOKXXSJJ-UHFFFAOYSA-N 218.344 2.786 10 50 BFCA CC(C)(C)OC(=O)N[C@H]1CCc2cccc(O)c21 137135138 NLAUJJUTPTUEAA-JTQLQIEISA-N 249.310 2.904 10 50 BFCA Cc1cc(C(=O)O)c(C)n1-c1ccc(F)cc1 3885026 UHSNGSYVRLIXCX-UHFFFAOYSA-N 233.242 2.931 10 50 BFCA O=C1NC(=S)S/C1=C\C=C\c1ccccc1 12375769 FPSVMWLWFSURME-DODKFZKMSA-N 247.344 2.732 10 50 BFCA Nc1ccc(NC(=O)CCc2ccccc2)cc1 7468519 JRYZMXKUHRMTJL-UHFFFAOYSA-N 240.306 2.840 10 50 BFCA CNCc1ccc(N2CCCC[C@@H]2C)cc1 32919573 GVLPZFULNVJERP-LBPRGKRZSA-N 218.344 2.785 10 50 BFCA Cc1nc(-c2ccc(CN=[N+]=[N-])cc2)no1 238532844 PCOLNRPZOKIMNG-UHFFFAOYSA-N 215.216 2.855 10 50 BFCA COc1ccc(-n2c(C)ccc2C)c(N)c1 244534 XXMQNMJVMWGSDW-UHFFFAOYSA-N 216.284 2.685 10 50 BFCA CN(C)c1ccc([C@H]2CCCCCN2)cc1 3734841 BMOCNWFSKKENGB-CQSZACIVSA-N 218.344 2.957 10 50 BFCA in-vitro O=C1c2ccccc2C(=O)c2c(F)ccc(F)c21 4343987 DTNCXQHDOJRTCD-UHFFFAOYSA-N 244.196 2.740 10 50 BFCA Cc1cc(C=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 5066689 PGDZGAUIBGMQFD-UHFFFAOYSA-N 244.250 2.815 10 50 BFCA CN1c2ccccc2N(C)C1c1ccccc1O 289247 NNENGKYNKIWEEY-UHFFFAOYSA-N 240.306 2.977 10 50 BFCA Cc1ccc(C)n1-c1ccccc1CO 373289 FWGFXLVQDMQFBT-UHFFFAOYSA-N 201.269 2.586 10 50 BFCA CNCc1ccc(N2CCC[C@H](C)C2)cc1 32919560 AMCUQAINHUGSDB-LBPRGKRZSA-N 218.344 2.642 10 50 BFCA Nc1ccc(CN2CCCCCC2)cc1 801298 SGMPFYOXEVRSHS-UHFFFAOYSA-N 204.317 2.645 10 50 BFCA in-vitro Nc1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)cc1 34129528 ZHELWQKSRPWTPN-UHFFFAOYSA-N 245.238 2.552 10 50 BFCA in-vitro O=C1c2ccccc2C(=O)C1c1cccc(O)c1 100709917 HNAJCWYQPPIADP-UHFFFAOYSA-N 238.242 2.555 10 50 BFCA Cc1ccc([C@@H](C)Nc2cnn(C)c2)c(O)c1C 157354151 PWJFGRRKIPPPCE-LLVKDONJSA-N 245.326 2.916 10 50 BFCA CCNCc1cc(-c2cccnc2)ccc1O 14988498 PFNDGFIPODIMDJ-UHFFFAOYSA-N 228.295 2.564 10 50 BFCA COc1cccc(CNc2ncccc2C)c1O 6452065 GXMXZLPTBQXTLO-UHFFFAOYSA-N 244.294 2.716 10 50 BFCA COc1ccccc1-c1ccc(O)c(O)c1 222342151 OXTFWBDWBGGFNL-UHFFFAOYSA-N 216.236 2.773 10 50 BFCA Cc1cc(C(F)(F)F)n(-c2ccc(N)cc2)n1 117158 PXGORNNIVKDFSH-UHFFFAOYSA-N 241.216 2.782 10 50 BFCA N#[N+]c1cccc2c1C(=O)c1ccccc1C2=O 3861459 AYWYBCRYWKVVBR-UHFFFAOYSA-N 235.222 2.947 10 50 BFCA CC(C)(C)OC(=O)N1CCC(N=[N+]=[N-])CC1 47844082 NKZZRYWSQYJWJG-UHFFFAOYSA-N 226.280 2.696 10 50 BFCA in-vitro Cc1ccc([C@H](C)Nc2cnn(C)c2)c(O)c1C 157354276 PWJFGRRKIPPPCE-NSHDSACASA-N 245.326 2.916 10 50 BFCA Cc1ccc(C)n1-c1ccsc1C(=O)O 82810 ISEFROSMDUZELK-UHFFFAOYSA-N 221.281 2.854 10 50 BFCA in-vitro CC(C)(C)OC(=O)N1Cc2cccc(O)c2C1 148971175 KAWGDHUTSZFFIP-UHFFFAOYSA-N 235.283 2.643 10 50 BFCA CC(C)(C)OC(=O)NCc1cc(F)ccc1O 261493395 AGINBRUSUWGZLC-UHFFFAOYSA-N 241.262 2.556 10 50 BFCA Oc1ccccc1CNc1cccc2c[nH]nc12 4629482 BRWRSNLTTHPSNU-UHFFFAOYSA-N 239.278 2.881 10 50 BFCA O=C1CSC(=S)N1c1cccc(Cl)c1 3959689 YQPPXOAIYFGXPU-UHFFFAOYSA-N 243.740 2.705 10 50 BFCA CCN(CC)Cc1c(O)cccc1Cl 162567866 SEVRVSNAVDHAMU-UHFFFAOYSA-N 213.708 2.887 10 50 BFCA CNCc1ccc(N2CCC[C@@H](C)C2)cc1 32919559 AMCUQAINHUGSDB-GFCCVEGCSA-N 218.344 2.642 10 50 BFCA Nc1ccc(-n2cnc(Cl)c2Cl)cc1 153549 BPNGSEJDRLWEPM-UHFFFAOYSA-N 228.082 2.761 10 50 BFCA in-vitro CC(C)(C)NC(=O)CCCc1ccc(N)cc1 45027572 IURVIFKYSUQSJH-UHFFFAOYSA-N 234.343 2.506 10 50 BFCA CCN(CC)c1ccc(/C=C/[N+](=O)[O-])cc1 2566598 AATYCRRVMKWSAC-MDZDMXLPSA-N 220.272 2.780 10 50 BFCA in-vitro Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 169299666 AUAYMJLUZNBPQT-GYSYKLTISA-N 243.306 2.842 10 50 BFCA CCC1=N[C@H](c2ccccc2O)N(O)C1(C)C 19607472 RPGRKXMLSJBZEO-LBPRGKRZSA-N 234.299 2.725 10 50 BFCA Nc1ccc(NC(=O)c2cccs2)cc1 157515 JAANUULEQHTUGY-UHFFFAOYSA-N 218.281 2.583 10 50 BFCA O=C(C(=O)c1ccc(F)cc1)c1ccccc1 1923523 JKQPFVOJZNRINB-UHFFFAOYSA-N 228.222 2.891 10 50 BFCA in-vitro Cc1ccsc1/C=C1/SC(S)=NC1=O 2573477 BPDHNUJGWAMQFM-QPJJXVBHSA-N 241.362 2.957 10 50 BFCA O=C1C(=O)c2ccccc2-c2ccccc21 1529614 YYVYAPXYZVYDHN-UHFFFAOYSA-N 208.216 2.733 10 50 BFCA biogenic,in-vivo [N-]=[N+]=NCC(=O)c1ccc(OC(F)F)cc1 103648031 KKAZVVIBWPCJBJ-UHFFFAOYSA-N 227.170 2.781 10 50 BFCA Cc1cccnc1-n1c(C)cc(C=O)c1C 4384384 ILFPVLURADSIGV-UHFFFAOYSA-N 214.268 2.610 10 50 BFCA in-vitro Cc1ccc(/C=C2/SC(S)=NC2=O)cc1 2536877 RAXPMQHOSGNELK-RMKNXTFCSA-N 235.333 2.895 10 50 BFCA CC(C)c1nccn1-c1ccc(N)cc1 4632185 PRRNTJFNAAFXNY-UHFFFAOYSA-N 201.273 2.578 10 50 BFCA in-vitro O=C(C(=O)c1ccccc1)c1ccccc1 1672966 WURBFLDFSFBTLW-UHFFFAOYSA-N 210.232 2.752 10 50 BFCA in-vivo,metabolite COc1ccc(CNc2cc(C)ccn2)c(O)c1 49027 KKPAXNKEFGDYCM-UHFFFAOYSA-N 244.294 2.716 10 50 BFCA CN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 143705 WVKVDDALQQZUGC-UHFFFAOYSA-N 239.342 2.748 10 50 BFCA in-vitro CNc1cccc2c1C(=O)c1ccccc1C2=O 3873991 SVTDYSXXLJYUTM-UHFFFAOYSA-N 237.258 2.504 10 50 BFCA in-vitro Nc1ccc(-n2cnc3ccccc32)cc1 2538824 DWYMPMWWYZEKLQ-UHFFFAOYSA-N 209.252 2.608 10 50 BFCA in-vivo O=C(c1ccc(Cl)cc1)c1ccc(O)c(O)c1 22005628 SYNNFRPIIUNOHK-UHFFFAOYSA-N 248.665 2.982 10 50 BFCA Cc1cccc(C(=O)Nc2ccc(N)cc2)c1 156716 HZZTVMGUTMBMPG-UHFFFAOYSA-N 226.279 2.830 10 50 BFCA in-vitro O=C1C(=O)c2ccsc2-c2sccc21 114466654 HRKPZDPFRDQSKZ-UHFFFAOYSA-N 220.274 2.856 10 50 BFCA Cc1ccc2c(c1)C(=O)c1ccccc1C2=O 3845299 NJWGQARXZDRHCD-UHFFFAOYSA-N 222.243 2.770 10 50 BFCA biogenic,in-vitro COc1ccc(O)c(CN2CCC[C@H](C)C2)c1 276845 AZTSPONHWYJLOA-NSHDSACASA-N 235.327 2.633 10 50 BFCA Cc1ccc([N+](=O)[O-])c2c1NC[C@@H]1CC=C[C@@H]21 4859599 HOVOLANUPUAQIQ-VHSXEESVSA-N 230.267 2.988 10 50 BFCA Cc1ccnc(-n2c(C)cc(C=O)c2C)c1 457456 PIGJZPZYWKFDBR-UHFFFAOYSA-N 214.268 2.610 10 50 BFCA in-vitro Oc1cc(F)ccc1CNC1CCCCC1 261494298 UMMCTLZGQOATJQ-UHFFFAOYSA-N 223.291 2.954 10 50 BFCA CNc1ccc(Cc2ccc(N)cc2)cc1 56956 DEAOXXGXJLMFAS-UHFFFAOYSA-N 212.296 2.901 10 50 BFCA CC(C)(C)OC(=O)Cn1ccc2cc(N)ccc21 143831442 OXMKRKMSNATACP-UHFFFAOYSA-N 246.310 2.565 10 50 BFCA O=C(C(=O)c1ccsc1)c1ccsc1 13671723 JMJXLGSQHPIURJ-UHFFFAOYSA-N 222.290 2.875 10 50 BFCA Cc1cccc(CN2CCCCC2)c1O 15442140 FEERRNJKQAIDCJ-UHFFFAOYSA-N 205.301 2.687 10 50 BFCA COc1cccc(CNc2cc(C)ccn2)c1O 18285157 HHJRCJJANAEWSL-UHFFFAOYSA-N 244.294 2.716 10 50 BFCA Cn1c2c(c3ccc(Cl)c(F)c31)CNCC2 1772717541 LBGHUBZUTQGRLH-UHFFFAOYSA-N 238.693 2.617 10 50 BFCA Cc1cc(C=O)c(C)n1-c1ccc(N(C)C)cc1 308839 XBBUEQVVPOQCIN-UHFFFAOYSA-N 242.322 2.973 10 50 BFCA Cc1ccc(Oc2ccc(N)cn2)cc1 8550321 JUWMZRPFRFCQMN-UHFFFAOYSA-N 200.241 2.765 10 50 BFCA in-vitro COc1ccc2nc3cc(N)ccc3c(N)c2c1 5586893 COELTKVWLJSURO-UHFFFAOYSA-N 239.278 2.561 10 50 BFCA C[C@@H]1CCCN(c2ccc([C@@H](C)N)cc2)C1 13518461 SFAHERZIKBIHIW-VXGBXAGGSA-N 218.344 2.943 10 50 BFCA Nc1ccc(OCCN2CCCCCC2)cc1 4938424 MFOKCYABYSJZOD-UHFFFAOYSA-N 234.343 2.524 10 50 BFCA COc1cccc(CNc2cccc(C)n2)c1O 18116544 MXEUHROVIDJALT-UHFFFAOYSA-N 244.294 2.716 10 50 BFCA Oc1cc(F)ccc1CNC1CCCC1 258202863 VKTBOMMKBUDZOW-UHFFFAOYSA-N 209.264 2.564 10 50 BFCA C[C@H](N)c1ccc(N2CCC[C@@H](C)C2)cc1 71024939 SFAHERZIKBIHIW-NEPJUHHUSA-N 218.344 2.943 10 50 BFCA O=C1NC(=S)S/C1=C/C=C/c1ccccc1 12406705 FPSVMWLWFSURME-DAAQNPAKSA-N 247.344 2.732 10 50 BFCA C/C(=C1/SC(=S)NC1=O)c1ccc(C)cc1 5061357 VCYFXJOBSXZJLU-NTMALXAHSA-N 249.360 2.874 10 50 BFCA [N-]=[N+]=NC[C@@H]1CCCN1C(=O)c1ccccc1 96032100 BBCMHLSEGQGGQP-NSHDSACASA-N 230.271 2.602 10 50 BFCA O=C1c2ccsc2C(=O)c2ccsc21 480720 SIUXRPJYVQQBAF-UHFFFAOYSA-N 220.274 2.585 10 50 BFCA in-vitro COc1ccc(C(=O)c2ccsc2N)cc1 410838 RPZLQCNOOFNYNF-UHFFFAOYSA-N 233.292 2.570 10 50 BFCA CC(C)(C)OC(=O)N1CCC[C@@H](CN=[N+]=[N-])C1 34082726 BAEVCCYGRQSYIU-VIFPVBQESA-N 240.307 2.944 10 50 BFCA in-vitro Nc1ccc(N2CCC(F)(F)CC2)cc1 95644334 DOMCPPNXYDFOQU-UHFFFAOYSA-N 212.243 2.504 10 50 BFCA in-vitro C[C@H]1CCCN(c2ccc([C@H](C)N)cc2)C1 2538849 SFAHERZIKBIHIW-RYUDHWBXSA-N 218.344 2.943 10 50 BFCA CCCCNCc1ccc(N(C)C)cc1 3161315 DJQVAQHZNGBZGR-UHFFFAOYSA-N 206.333 2.642 10 50 BFCA CC(C)(C)OC(=O)N1CCC[C@H](CN=[N+]=[N-])C1 34182444 BAEVCCYGRQSYIU-SECBINFHSA-N 240.307 2.944 10 50 BFCA in-vitro CC1CCN(c2ccc([C@H](C)N)cc2)CC1 2538850 TWSCIOBPDLQSBM-LBPRGKRZSA-N 218.344 2.943 10 50 BFCA CCN(CC)c1ccc([C@@H]2CCCN2)cc1 2582609 SQSHIRFCCMHEQW-AWEZNQCLSA-N 218.344 2.957 10 50 BFCA in-vitro COC(=O)c1ccccc1-n1c(C)ccc1C 3880954 XWUUKZWECVYABW-UHFFFAOYSA-N 229.279 2.881 10 50 BFCA in-vitro C[C@@]12C(=O)c3ccccc3C(=O)[C@@H]1[C@@H]1C=C[C@H]2C1 205420268 NELNWZJOZOSDFH-WCQXCIDTSA-N 238.286 2.894 10 50 BFCA