smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=Cc1cc(/N=N/c2ccccc2)c(O)cc1O 4474957 XNXORGDBQZXENQ-CCEZHUSRSA-N 242.234 3.326 10 50 BGCA [N-]=[N+]=NCc1ccc(OC(F)(F)F)cc1 37206911 UVBANEPETVZWRD-UHFFFAOYSA-N 217.150 3.396 10 50 BGCA Nc1ccc2c(ccn2Cc2ccccc2)c1 2505929 UYDNPZLYDODKKA-UHFFFAOYSA-N 222.291 3.272 10 50 BGCA in-vitro Cc1ccc(CNc2ccc(O)cc2)cc1 359752 USKQHOISYIBLIL-UHFFFAOYSA-N 213.280 3.313 10 50 BGCA Nc1ccc(N2CCCC[C@H]2C(F)(F)F)cc1 85652845 OZNUJGOODWBNDM-NSHDSACASA-N 244.260 3.190 10 50 BGCA COc1ccc2c(c1)C(C)=CC(C)(C)[N+]2(C)C 392715 CXJSKFZAWZGBDL-UHFFFAOYSA-N 232.347 3.458 10 50 BGCA biogenic COc1ccc(Nc2ccc(N)cc2)cc1 3953780 RBLUJIWKMSZIMK-UHFFFAOYSA-N 214.268 3.021 10 50 BGCA in-vitro Oc1ccc(Cl)cc1CN1CCCCC1 1646646 GVAMPYVXAAFYCE-UHFFFAOYSA-N 225.719 3.032 10 50 BGCA Cc1cc(C=O)c(C)n1-c1cccc(F)c1 450378 PLCBYAIRHPWRPH-UHFFFAOYSA-N 217.243 3.046 10 50 BGCA in-vitro CCCCN(C)Cc1cc(Cl)ccc1O 4987377 BZYBLEIQGZDNSU-UHFFFAOYSA-N 227.735 3.278 10 50 BGCA CC1=CC[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2C1 101094247 HMPTXYUENQEIPC-STQMWFEESA-N 226.275 3.038 10 50 BGCA Cc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1 216866 YNFCEUIZSXIFCE-UHFFFAOYSA-N 229.279 3.101 10 50 BGCA in-vitro NC(=S)C(c1ccccc1)c1ccccc1 2383044 QMAWTTMRRXVHNI-UHFFFAOYSA-N 227.332 3.105 10 50 BGCA COc1ccc(Oc2ccc(N)cc2)cc1 282311 VTYZDTAGEMAJMM-UHFFFAOYSA-N 215.252 3.070 10 50 BGCA in-vitro CC1=CC(C)(C)Nc2cc(CN(C)C)c(O)cc21 3681431 HHMUJCRASAIBQC-UHFFFAOYSA-N 246.354 3.061 10 50 BGCA biogenic COc1ccc(CNC2CCCCC2)cc1C 4703386 XKSSKJUIJWWJAD-UHFFFAOYSA-N 233.355 3.426 10 50 BGCA CCN(Cc1ccccc1)Cc1ccccc1O 2489806 MRCLFERJXYCKON-UHFFFAOYSA-N 241.334 3.414 10 50 BGCA CC1=C(C)C[C@H]2C(=O)c3ccccc3C(=O)[C@H]2C1 391323 YFXCHAUHDMOLPI-OKILXGFUSA-N 240.302 3.428 10 50 BGCA CC(=O)c1ccc(Oc2ccc(N)cc2)cc1 288834 LLPBSWDPJYOIRK-UHFFFAOYSA-N 227.263 3.264 10 50 BGCA in-vitro CCCN(Cc1ccccc1O)CC1CC1 216382 PMTJSQCKTOSXAN-UHFFFAOYSA-N 219.328 3.014 10 50 BGCA CCc1ccc(-c2nc(N)sc2C)cc1 408210 DXJYDMVDEAVIJL-UHFFFAOYSA-N 218.325 3.263 10 50 BGCA in-vitro CC[C@@H](NC1CC=CC1)c1ccccc1O 132599799 BQVGBHCTXKFYNL-CYBMUJFWSA-N 217.312 3.152 10 50 BGCA CCC[C@H](N)c1c(O)ccc2ccccc12 32099045 SWFMDBZDTCHGCU-LBPRGKRZSA-N 215.296 3.345 10 50 BGCA CC1(c2ccccc2)C(=O)c2ccccc2C1=O 42236 GFZAUOLOWQXZAL-UHFFFAOYSA-N 236.270 3.024 10 50 BGCA C[C@H]1CCCCN1Cc1ccc(N(C)C)cc1 4980837 RCRZMWJKAQMPPT-ZDUSSCGKSA-N 232.371 3.127 10 50 BGCA CC[C@H](NC1CC=CC1)c1ccccc1O 132599619 BQVGBHCTXKFYNL-ZDUSSCGKSA-N 217.312 3.152 10 50 BGCA CCOc1cccc(CN2CCCCCC2)c1O 4989048 YPHQXIYHVNVFDT-UHFFFAOYSA-N 249.354 3.167 10 50 BGCA Cc1ccc(C(=O)O)cc1-n1c(C)ccc1C 266933 ALKSDHRUSDCLSX-UHFFFAOYSA-N 229.279 3.101 10 50 BGCA in-vitro Cc1ccc(C2C(=O)c3ccccc3C2=O)cc1 100142382 UZRVEOMTWFQDCD-UHFFFAOYSA-N 236.270 3.158 10 50 BGCA CC(=O)Nc1ccc(-n2c(C)ccc2C)cc1 193354 DZIJOLMRKKJSMB-UHFFFAOYSA-N 228.295 3.053 10 50 BGCA CCC(CC)NCc1ccc(OC)c(C)c1 4685530 YKPHFPDXLJLFFK-UHFFFAOYSA-N 221.344 3.282 10 50 BGCA Cc1ccc(S(O)=C2C=CC=C2)cc1 575124040 BFIZBIOTFYTZHK-UHFFFAOYSA-N 204.294 3.394 10 50 BGCA CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1 100252302 RBYWVGOQLYTZCK-FOCLMDBBSA-N 242.282 3.269 10 50 BGCA CC1=C(C)C[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1 100039459 YFXCHAUHDMOLPI-ZIAGYGMSSA-N 240.302 3.428 10 50 BGCA [N-]=[N+]=NCc1nc2cc(Cl)ccc2o1 34924832 VRHDPVIGRGSRAJ-UHFFFAOYSA-N 208.608 3.292 10 50 BGCA Cc1ccc(/N=N/c2ccccc2)c(N)n1 5927969 JLEGLGSBZSGBNJ-FOCLMDBBSA-N 212.256 3.388 10 50 BGCA CCN(CC)Cc1c(C)cc(C)c(C)c1O 96026330 VRJSSRIDTJXYGA-UHFFFAOYSA-N 221.344 3.159 10 50 BGCA COc1ccccc1NCc1ccccc1O 3278073 HRWOADPHRVVBEZ-UHFFFAOYSA-N 229.279 3.013 10 50 BGCA in-vitro CO/N=[N+](O)/C=C/c1cccc2ccccc12 225410969 QXXOWJZNBUSQKM-MDZDMXLPSA-N 229.259 3.226 10 50 BGCA OCc1ccc(/N=N/c2ccc(CO)cc2)cc1 6092896 GWBHOAAEVUXTGA-FOCLMDBBSA-N 242.278 3.087 10 50 BGCA Cc1cccc(NCc2ccc(N(C)C)cc2)n1 4168098 RULLLABMTMSBGQ-UHFFFAOYSA-N 241.338 3.068 10 50 BGCA CC(C)c1cc2c(o1)C(=O)c1ccccc1C2=O 402477 FCFUHTATCQCHCJ-UHFFFAOYSA-N 240.258 3.178 10 50 BGCA CCc1ccc2c(c1)C(=O)c1ccccc1C2=O 3860444 SJEBAWHUJDUKQK-UHFFFAOYSA-N 236.270 3.024 10 50 BGCA biogenic,in-vitro CN(C)c1ccc(/C=C/c2ccncc2)cc1 56874 LIXUVTQYCRSIET-ONEGZZNKSA-N 224.307 3.318 10 50 BGCA CN(C)c1ccc(/C=C/CN2CCCCC2)cc1 217823 NIHIUSZWZIYLQB-VOTSOKGWSA-N 244.382 3.252 10 50 BGCA Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1F 163648 FVOXWOJMSLDMME-UHFFFAOYSA-N 234.230 3.141 10 50 BGCA in-vitro COc1cccc(Oc2ccc(N)cc2)c1 317306 MNHIVXZAHWHPHI-UHFFFAOYSA-N 215.252 3.070 10 50 BGCA in-vitro CCCN(Cc1ccc(N(C)C)cc1)CC1CC1 278373 KQFMXAMPXFPZGH-UHFFFAOYSA-N 246.398 3.375 10 50 BGCA COc1cc(C=O)c2c(c1)C(C)=CC(C)(C)N2C 216961861 MHLWFLRNUGAQLR-UHFFFAOYSA-N 245.322 3.139 10 50 BGCA Oc1ccccc1CNc1ccc(Cl)cn1 19799778 HARTYHAQHYUUPE-UHFFFAOYSA-N 234.686 3.053 10 50 BGCA C[C@H]1CCCC[C@H]1Oc1ccc(N)cc1 19845808 BOQYPUDLTYCZRT-GXFFZTMASA-N 205.301 3.226 10 50 BGCA c1cc2c3c(cccc3c1)NC(c1cnc[nH]1)N2 5037852 IMRAEKLXHIJGIP-UHFFFAOYSA-N 236.278 3.099 10 50 BGCA CCOc1ccc(CNc2ccc(O)cc2)cc1 570821 NRBTWJFYCBMZTE-UHFFFAOYSA-N 243.306 3.403 10 50 BGCA CC(C)c1ccc(NC(=O)CN=[N+]=[N-])cc1 100165270 MIFLNEBKZYFLPO-UHFFFAOYSA-N 218.260 3.059 10 50 BGCA Oc1ccc2ccccc2c1[C@H]1CCCCN1 199385809 MBKMNMJNMHQRHK-CYBMUJFWSA-N 227.307 3.360 10 50 BGCA CCc1cccc(CN(C)c2ccc(N)cc2)c1 863558468 JXEHPJMIPHUJJU-UHFFFAOYSA-N 240.350 3.468 10 50 BGCA CN(C)c1ccc(NCc2ccccc2O)cc1 525668 YJBKHOLBNKGSSA-UHFFFAOYSA-N 242.322 3.070 10 50 BGCA C[C@H]1CNc2c(C=S)c3ccccc3n2C1 22014133 MYEZPDMZNFKFMG-VIFPVBQESA-N 230.336 3.051 10 50 BGCA CCc1ccccc1-n1c(C)cc(C=O)c1C 333950 YHBICGIUEWNWRA-UHFFFAOYSA-N 227.307 3.469 10 50 BGCA Oc1cc2ccccc2cc1[C@@H]1CCCCN1 4234988 ODOBBSAHXGCTIL-AWEZNQCLSA-N 227.307 3.360 10 50 BGCA in-vitro CC1=C(C)C[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2C1 100039462 YFXCHAUHDMOLPI-KBPBESRZSA-N 240.302 3.428 10 50 BGCA O=C(C(=O)c1cccc(Cl)c1)c1ccccc1 1599900 QNWDCWUUOFHMHH-UHFFFAOYSA-N 244.677 3.406 10 50 BGCA CC1=CC[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1 101094242 HMPTXYUENQEIPC-CHWSQXEVSA-N 226.275 3.038 10 50 BGCA Nc1ccc(Oc2ccccc2F)cc1 4343578 XOTBQGILYQQOKD-UHFFFAOYSA-N 203.216 3.200 10 50 BGCA in-vitro Nc1ccc(-n2ccc3ccccc32)cc1 12394346 NZQHJRPNILETRB-UHFFFAOYSA-N 208.264 3.213 10 50 BGCA Oc1csc2cc(Br)ccc12 230556416 ADMPRMYGWXUCPR-UHFFFAOYSA-N 229.098 3.369 10 50 BGCA CCN(CC)c1ccc(/N=N/c2nnc[nH]2)cc1 100540392 KTKFBJWQVDOLMK-BMRADRMJSA-N 244.302 3.066 10 50 BGCA CCOc1ccc(NCc2ccccc2O)cc1 395185 DLGWUDJVBCRQAR-UHFFFAOYSA-N 243.306 3.403 10 50 BGCA C[C@@H]1CCCC[C@@H]1Oc1ccc(N)cc1 19845805 BOQYPUDLTYCZRT-MFKMUULPSA-N 205.301 3.226 10 50 BGCA O=C1c2ccccc2C(=O)c2cc(Cl)ccc21 3861197 FPKCTSIVDAWGFA-UHFFFAOYSA-N 242.661 3.115 10 50 BGCA Cc1ccc2nc(Cc3ccc(N)cc3)[nH]c2c1 15974458 OPLXYWVBFUSFRS-UHFFFAOYSA-N 237.306 3.044 10 50 BGCA Nc1ccc(N2CCCC[C@@H]2C(F)(F)F)cc1 85652843 OZNUJGOODWBNDM-LLVKDONJSA-N 244.260 3.190 10 50 BGCA Nc1cc(O)ccc1/N=N/c1ccccc1 71774305 VYQJOQMBSCWUMM-CCEZHUSRSA-N 213.240 3.390 10 50 BGCA C[C@@H]1CNc2c(C=S)c3ccccc3n2C1 22014128 MYEZPDMZNFKFMG-SECBINFHSA-N 230.336 3.051 10 50 BGCA Cc1ccnc(NCc2cc(Cl)ccc2O)c1 18142989 LGOMLUARCLNFCU-UHFFFAOYSA-N 248.713 3.361 10 50 BGCA CCOP(=O)(Cc1ccc(N)cc1)OCC 1736671 ZVAYUUUQOCPZCZ-UHFFFAOYSA-N 243.243 3.035 10 50 BGCA in-vitro Cc1ccc(NCc2ccccc2O)cc1 409951 WFHKXPNAEQCZDW-UHFFFAOYSA-N 213.280 3.313 10 50 BGCA in-vitro Cc1ccc(-c2nc(N)sc2C)cc1C 373253 TYFLPTHRTUYMKD-UHFFFAOYSA-N 218.325 3.318 10 50 BGCA in-vitro Cc1ccc2c(c1)C(=O)c1ccc(C)cc1C2=O 3844116 JQQLIJAFGKWFOY-UHFFFAOYSA-N 236.270 3.079 10 50 BGCA biogenic,in-vitro CN(C)c1ccc(CNCc2cccs2)cc1 360134 NPWPTSDBHAXOPM-UHFFFAOYSA-N 246.379 3.104 10 50 BGCA Nc1ccc(Oc2cccc(F)c2)cc1 2582564 OHACTALIXWVZFF-UHFFFAOYSA-N 203.216 3.200 10 50 BGCA in-vitro CC1=CC[C@H]2C(=O)c3ccccc3C(=O)[C@H]2C1 34597822 HMPTXYUENQEIPC-OLZOCXBDSA-N 226.275 3.038 10 50 BGCA COC(=O)c1ccc(-n2c(C)ccc2C)c(C)c1 361436 IFWZVAVCVVIKEO-UHFFFAOYSA-N 243.306 3.189 10 50 BGCA Oc1ccccc1CNc1cccc(F)c1 16663208 TXZZVHZLMUTULX-UHFFFAOYSA-N 217.243 3.143 10 50 BGCA CC(C)CCOc1ccc(N(C)C)cc1 225435936 DXLHCVYKRUQUPZ-UHFFFAOYSA-N 207.317 3.178 10 50 BGCA Nc1ccc(N2CCC[C@@H](C(F)(F)F)C2)cc1 85652841 QPJOJKMHNWAGPS-SECBINFHSA-N 244.260 3.048 10 50 BGCA CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C 252462176 QKSQWQOAUQFORH-UHFFFAOYSA-N 230.264 3.309 10 50 BGCA COc1cccc(NCc2ccccc2O)c1 395188 RPTNQPWTZCSQDB-UHFFFAOYSA-N 229.279 3.013 10 50 BGCA C[C@H]1CCC[C@H](C)N1Cc1ccc(N)cc1 801304 OXTPGYNBWHJWOR-RYUDHWBXSA-N 218.344 3.032 10 50 BGCA CC[C@@H]1CCCCN1Cc1ccc(N)cc1 818810 MVPDGGMRKWOGHJ-CQSZACIVSA-N 218.344 3.033 10 50 BGCA Oc1ccccc1CNc1ccc(F)cc1 409925 JKTBLHUOEYLYNG-UHFFFAOYSA-N 217.243 3.143 10 50 BGCA in-vitro O=C(c1cccc(F)c1)c1cccc2c1NCC2 462480 ZBYUEKNAJNMVAP-UHFFFAOYSA-N 241.265 3.025 10 50 BGCA CN(C)c1ccc(-c2nc3ccccc3[nH]2)cc1 236856 ZKBBGUJBGLTNEK-UHFFFAOYSA-N 237.306 3.296 10 50 BGCA Cc1ccc2c(c1)C(=O)c1cc(C)ccc1C2=O 3844118 RATJDSXPVPAWJJ-UHFFFAOYSA-N 236.270 3.079 10 50 BGCA biogenic,in-vitro CC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1 1620679 VOACWDOXELDOSJ-UHFFFAOYSA-N 242.278 3.020 10 50 BGCA [N-]=[N+]=NCc1ccc(Br)cc1 34590642 MOKKTDQWMSOCAF-UHFFFAOYSA-N 212.050 3.259 10 50 BGCA Cc1cc([N+](=O)[O-])ccc1-n1c(C)ccc1C 451467 IMIYFDKUBSTZII-UHFFFAOYSA-N 230.267 3.311 10 50 BGCA CC1=CC[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1 101094244 HMPTXYUENQEIPC-QWHCGFSZSA-N 226.275 3.038 10 50 BGCA Cc1cccc(-n2c(C)cc(C=O)c2C)c1 446577 FKEZLVYJTIRCEZ-UHFFFAOYSA-N 213.280 3.215 10 50 BGCA in-vitro Cc1cc(O)cc(O)c1/N=N/c1nccs1 100132832 LABKTXRFMJIJAU-OUKQBFOZSA-N 235.268 3.278 10 50 BGCA Nc1ccc(N2CCC(C(F)(F)F)CC2)cc1 85652813 MRTVLSNZOHIYRU-UHFFFAOYSA-N 244.260 3.048 10 50 BGCA CC(C)(C)c1cc(C(C)(C)C)c(O)c(O)c1O 165671 NRVDOWRFIAEMPS-UHFFFAOYSA-N 238.327 3.398 10 50 BGCA CCC(C)(C)CNCc1cc(F)ccc1O 192026403 ZITXUUSLDGJASZ-UHFFFAOYSA-N 225.307 3.057 10 50 BGCA CCN(CC)c1ccc([C@@H]2CCCCN2)cc1 2582645 AHYQFPGRKUEUNH-HNNXBMFYSA-N 232.371 3.347 10 50 BGCA C[C@@H]1CC(C)(C)Nc2cc(CN(C)C)c(O)cc21 15423870 DBWVOACIXQVUNU-SNVBAGLBSA-N 248.370 3.152 10 50 BGCA CCC[C@@H](N)c1c(O)ccc2ccccc12 32099044 SWFMDBZDTCHGCU-GFCCVEGCSA-N 215.296 3.345 10 50 BGCA Nc1ccc(/N=N/c2ccc(N)cc2)cc1 12359935 KQIKKETXZQDHGE-FOCLMDBBSA-N 212.256 3.266 10 50 BGCA in-vitro CC(C)(C)OC(=O)/N=N/C(=O)OC(C)(C)C 12405239 QKSQWQOAUQFORH-VAWYXSNFSA-N 230.264 3.309 10 50 BGCA in-vitro O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cn2)cc1 4772967 VLUHLNQGNNDTNN-BUHFOSPRSA-N 244.210 3.111 10 50 BGCA Cc1ccnc(NCc2cc(C)ccc2O)c1 19015684 NTEXIBSAXOYORQ-UHFFFAOYSA-N 228.295 3.016 10 50 BGCA COc1ccc(/N=N/c2nccs2)c(O)c1 17047362 GPYNQMCWWYNDBW-OUKQBFOZSA-N 235.268 3.273 10 50 BGCA Oc1ccc(Cl)cc1CNc1ccccn1 4559201 NAKIPYFXJZUDBK-UHFFFAOYSA-N 234.686 3.053 10 50 BGCA Nc1ccc(CCc2nc3ccccc3o2)cc1 241750 MGGJGFVVDXXCPJ-UHFFFAOYSA-N 238.290 3.195 10 50 BGCA O=C(CC(=S)c1cccs1)c1ccncc1 446591 KEHHNCLTHVNALJ-UHFFFAOYSA-N 247.344 3.134 10 50 BGCA COc1ccc([N+](=O)[O-])cc1-n1c(C)ccc1C 451490 HEDZMTUPSZLRGS-UHFFFAOYSA-N 246.266 3.011 10 50 BGCA Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1 1590056 BCWCEHMHCDCJAD-UHFFFAOYSA-N 238.286 3.369 10 50 BGCA biogenic,in-vivo C[C@@H]1CCCCN1Cc1ccc(N(C)C)cc1 4980836 RCRZMWJKAQMPPT-CYBMUJFWSA-N 232.371 3.127 10 50 BGCA CN(C)N=Nc1ccc(Br)cc1 254825616 LFGYQNAHFGPILM-UHFFFAOYSA-N 228.093 3.009 10 50 BGCA Cc1ccc(C)c2c1C(=O)c1ccccc1C2=O 4284416 DVFAVJDEPNXAME-UHFFFAOYSA-N 236.270 3.079 10 50 BGCA Cc1cccc(C2C(=O)c3ccccc3C2=O)c1 100795566 URZMQUXHNCUEEX-UHFFFAOYSA-N 236.270 3.158 10 50 BGCA Cc1c(C(=O)O)cccc1-n1c(C)ccc1C 266931 KUCNTTWMSZKVRI-UHFFFAOYSA-N 229.279 3.101 10 50 BGCA in-vitro CC(C)[C@H](N)c1c(O)ccc2ccccc12 32099047 MYFKTRVPAJLXPM-AWEZNQCLSA-N 215.296 3.201 10 50 BGCA O=C(C(=O)c1ccc(F)cc1)c1ccc(F)cc1 2504724 BRKULQOUSCHDGS-UHFFFAOYSA-N 246.212 3.030 10 50 BGCA in-vivo Oc1c(-c2ccncc2)sc2ncccc12 14077849 GXRDIHIDSIGEDQ-UHFFFAOYSA-N 228.276 3.064 10 50 BGCA Oc1ccccc1CN1CCCCCCC1 757278 QMFYGYIZJLZDGL-UHFFFAOYSA-N 219.328 3.158 10 50 BGCA Oc1cc2ccccc2cc1[C@H]1CCCCN1 2534107 ODOBBSAHXGCTIL-CQSZACIVSA-N 227.307 3.360 10 50 BGCA in-vitro CCOC(=O)c1ccc(-n2c(C)ccc2C)cc1 83761 FIQJDBIRRVQTJN-UHFFFAOYSA-N 243.306 3.271 10 50 BGCA O=C(c1ccc(F)cc1)c1cccc2c1NCC2 307544 GZHWCEDMTPIREV-UHFFFAOYSA-N 241.265 3.025 10 50 BGCA Cc1cccc(NCc2ccccc2O)c1 409955 NBAMMAUECPRAGS-UHFFFAOYSA-N 213.280 3.313 10 50 BGCA CCOc1ccccc1CNc1ccc(O)cc1 359743 QRHODCFUINANGJ-UHFFFAOYSA-N 243.306 3.403 10 50 BGCA Cc1ccc(-c2nc(N)sc2C)c(C)c1 476138 AZBAQHIVVLQMFX-UHFFFAOYSA-N 218.325 3.318 10 50 BGCA in-vitro Oc1ccccc1CNc1ccc(F)c(F)c1 407512 GWTNYXVIYGNWAP-UHFFFAOYSA-N 235.233 3.283 10 50 BGCA Cc1cccc(C(=O)C(=O)c2ccccc2)c1 71773173 DMBSLUSJCGECLS-UHFFFAOYSA-N 224.259 3.061 10 50 BGCA COc1cccc(CNc2ccc(C)cc2)c1O 397777 WCOSRHLLKLBDJU-UHFFFAOYSA-N 243.306 3.321 10 50 BGCA CC(C)(C)c1cc(O)c(O)c(Br)c1 285747 XGWHVLKOISKVLR-UHFFFAOYSA-N 245.116 3.158 10 50 BGCA Cc1ccc(OCc2cc(C(=O)O)oc2C)cc1 276423 AWXJBCZMGZDXCG-UHFFFAOYSA-N 246.262 3.174 10 50 BGCA Cc1cc(C(=O)O)ccc1-n1c(C)ccc1C 266944 WFLCJVLXABNRGL-UHFFFAOYSA-N 229.279 3.101 10 50 BGCA in-vitro C[C@@H]1CCCC[C@H]1Oc1ccc(N)cc1 19845807 BOQYPUDLTYCZRT-ZWNOBZJWSA-N 205.301 3.226 10 50 BGCA COC(=O)c1sc2ccc(Cl)cc2c1O 34475823 SBCZYSMVZRMPCF-UHFFFAOYSA-N 242.683 3.047 10 50 BGCA Cc1cc(C=O)c(C)n1-c1ccc(F)cc1 555305 COLPZCHNJIVKMV-UHFFFAOYSA-N 217.243 3.046 10 50 BGCA in-vitro c1ccc2[nH]c(CSc3nccs3)nc2c1 332352 AGTJDOCDBAJEHE-UHFFFAOYSA-N 247.348 3.312 10 50 BGCA Nc1ccc(/N=N/c2ccc(Cl)cn2)c(N)c1 100028900 WLNTVTDTBKPTCA-WUKNDPDISA-N 247.689 3.315 10 50 BGCA Nc1ccc(/N=N/c2ccccc2)c(N)c1 17778475 IWRVPXDHSLTIOC-FOCLMDBBSA-N 212.256 3.266 10 50 BGCA in-vitro Oc1ccccc1CNc1ccc(F)cc1F 388915 YSUXLYPTGOBWLT-UHFFFAOYSA-N 235.233 3.283 10 50 BGCA Cc1ccc(C)n1-c1ccc(Cl)c(O)c1 447384 FOBUFBMRTTXBEU-UHFFFAOYSA-N 221.687 3.453 10 50 BGCA Cc1ccc([C@@H](O)CCc2ccc(N)cc2)cc1 1393666 LXDKDOMPCCTLOP-INIZCTEOSA-N 241.334 3.243 10 50 BGCA CN(C)Cc1cccc(-c2ccccc2)c1O 1706335 VZYZVFMYGFDIIG-UHFFFAOYSA-N 227.307 3.121 10 50 BGCA Nc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1 4707411 KJNBDJZDRNLJJG-FOCLMDBBSA-N 241.250 3.382 10 50 BGCA COc1ccc(O)c(/N=N/c2nccs2)c1 17047363 FQQNRFLPBZDYKQ-OUKQBFOZSA-N 235.268 3.273 10 50 BGCA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](N=[N+]=[N-])CC1 253472544 NKTAICGRBGCICF-DTORHVGOSA-N 240.307 3.133 10 50 BGCA CCOc1ccccc1-n1c(C)cc(C=O)c1C 615722 AWSCFJVLUPPASC-UHFFFAOYSA-N 243.306 3.305 10 50 BGCA [N-]=[N+]=NCCCCCCC(F)(F)[S@@](=O)O 95100113 TVXNJINQFJRPRI-UHFFFAOYSA-N 241.263 3.062 10 50 BGCA CC1(C)CC(=O)C(/N=N/c2ccccc2)C(=O)C1 100098455 DPBLLGQBAJCGJW-FOCLMDBBSA-N 244.294 3.097 10 50 BGCA Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C 3311689 UJARQLWFLLIFBN-UHFFFAOYSA-N 238.286 3.369 10 50 BGCA in-vivo CC(C)[C@@H](N)c1c(O)ccc2ccccc12 32099046 MYFKTRVPAJLXPM-CQSZACIVSA-N 215.296 3.201 10 50 BGCA Oc1ccc([C@H]2C[C@H]3CC[C@H]2C3)cc1O 247854643 JARXDSZNTUVDEE-QXEWZRGKSA-N 204.269 3.001 10 50 BGCA CC(C)(C)OC(=O)NC1CCC(N=[N+]=[N-])CC1 164369009 NKTAICGRBGCICF-UHFFFAOYSA-N 240.307 3.133 10 50 BGCA Cc1ccc(-c2nc(N)sc2C)cc1 84123 LARKPJHOVACKEM-UHFFFAOYSA-N 204.298 3.009 10 50 BGCA in-vitro COc1ccc(/N=N/c2ccc(N)cc2N)cc1 100094870 CICOCOPSWDGVSR-WUKNDPDISA-N 242.282 3.275 10 50 BGCA in-vitro Cc1cc(CO)c(C)n1-c1ccc(Cl)cc1 470952 UUDNTJPPGNLEJC-UHFFFAOYSA-N 235.714 3.240 10 50 BGCA CCN(CC)c1ccc(/C=C\[N+](=O)[O-])c(C)c1 4840446 RATYQVVHOHJXHW-HJWRWDBZSA-N 234.299 3.089 10 50 BGCA CSc1ccc(-c2ccc(C)n2CCO)cc1 725239600 XTRVBZXDBRHCBI-UHFFFAOYSA-N 247.363 3.178 10 50 BGCA Oc1ccc(Cl)cc1CNc1nccs1 2832652 VRAFXDUKQJVTEL-UHFFFAOYSA-N 240.715 3.114 10 50 BGCA Cc1ccc(O)c(CNc2cccc(C)n2)c1 4559209 VHEPGFWKHMMKSN-UHFFFAOYSA-N 228.295 3.016 10 50 BGCA Cc1ccc(C)n1-c1cc(C(=O)O)ccc1Cl 266939 RDTROARYSPBJMT-UHFFFAOYSA-N 249.697 3.446 10 50 BGCA CN(C)c1ccc(CN2CCCCCC2)cc1 294150 CYXAYBJLXBBWIO-UHFFFAOYSA-N 232.371 3.129 10 50 BGCA Cc1cc(N=Nc2nccs2)c(O)cc1O 254408605 WYTAVGNTSZKJHY-UHFFFAOYSA-N 235.268 3.278 10 50 BGCA CN(Cc1ccccc1)Cc1ccccc1O 278054 JHUBRCDHFNSCKX-UHFFFAOYSA-N 227.307 3.024 10 50 BGCA COc1cccc(CNc2ccc(F)cc2)c1O 397774 WAWRXHIWBGKAHR-UHFFFAOYSA-N 247.269 3.152 10 50 BGCA COc1cc([N+](=O)[O-])ccc1-n1c(C)ccc1C 451630 PINSAGAWSQYKSN-UHFFFAOYSA-N 246.266 3.011 10 50 BGCA Cc1ccc(C)n1-c1ccc([N+](=O)[O-])cc1 106609 JXJRCFOGAIXRCU-UHFFFAOYSA-N 216.240 3.002 10 50 BGCA in-vitro O=C(CCC1CCCC1)Nc1ccc(O)c(O)c1 1775998381 BAHPALCAJXAWPN-UHFFFAOYSA-N 249.310 3.007 10 50 BGCA Cc1ccc(C)n1-c1cccc([N+](=O)[O-])c1 133253 KGSYQKFMWVMRRU-UHFFFAOYSA-N 216.240 3.002 10 50 BGCA Nc1ccc(NC(=O)OCc2ccccc2)cc1 34428936 PITLFTKLRFOUEJ-UHFFFAOYSA-N 242.278 3.018 10 50 BGCA Cc1cc(C=O)c(C)n1-c1ccccc1F 333953 AWMIXYYZKHFFFW-UHFFFAOYSA-N 217.243 3.046 10 50 BGCA in-vitro c1ccc([C@H]2CNc3ccccc3N2)cc1 12357121 GMCNTPSVIZBYSH-CQSZACIVSA-N 210.280 3.265 10 50 BGCA C[C@H]1CC(C)(C)Nc2cc(CN(C)C)c(O)cc21 15423871 DBWVOACIXQVUNU-JTQLQIEISA-N 248.370 3.152 10 50 BGCA Cc1ccccc1-n1c(C)cc(C(=O)O)c1C 2840314 UTVAQKWEKCHEIW-UHFFFAOYSA-N 229.279 3.101 10 50 BGCA in-vitro Cc1ccc(C=S)c(C(F)(F)F)c1 97758802 FUTBITRAQSQEFP-UHFFFAOYSA-N 204.216 3.362 10 50 BGCA COc1ccc(CNC2CCCC2)cc1C 293196 BTBKZZCPEWBOBI-UHFFFAOYSA-N 219.328 3.036 10 50 BGCA O/[N+](Cc1ccccc1)=N\OCc1ccccc1 225399106 TWXWSELNLZEVID-UHFFFAOYSA-N 243.286 3.172 10 50 BGCA Nc1ccc(O[C@H]2CCc3ccccc32)cc1 20351855 DHTGXJKWLSLHSA-HNNXBMFYSA-N 225.291 3.335 10 50 BGCA [N-]=[N+]=NCc1nc2ccc(Cl)cc2o1 34924833 WLKVUNUNCAIPFL-UHFFFAOYSA-N 208.608 3.292 10 50 BGCA in-vitro COc1ccc(C)cc1-n1c(C)cc(C=O)c1C 615727 WIRKFVCPTAFLKL-UHFFFAOYSA-N 243.306 3.224 10 50 BGCA Cc1ccc(-n2c(C)cc(C=O)c2C)cc1 332813 YGUWNSYHYBHIIC-UHFFFAOYSA-N 213.280 3.215 10 50 BGCA in-vitro COc1ccc(NCc2ccccc2O)cc1 409927 HLFHQRSQVWQRJY-UHFFFAOYSA-N 229.279 3.013 10 50 BGCA in-vitro CCN(CC)c1ccc([C@H]2CCCCN2)cc1 3734706 AHYQFPGRKUEUNH-OAHLLOKOSA-N 232.371 3.347 10 50 BGCA Nc1ccc(Oc2ccc(F)cc2F)cc1 2578022 YZCHUXXYOJBSIW-UHFFFAOYSA-N 221.206 3.339 10 50 BGCA COC(=O)c1sc2cc(Cl)ccc2c1O 167689 KCZUOINFDZHETR-UHFFFAOYSA-N 242.683 3.047 10 50 BGCA Cc1ccc(C(=O)CCc2ccc(N)cc2)cc1 4049834 MXTQUEFGSCNWIM-UHFFFAOYSA-N 239.318 3.393 10 50 BGCA [O-]/[N+](Cc1ccccc1)=N\OCc1ccccc1 272430 VWRKFQSSTPKRLE-NXVVXOECSA-N 242.278 3.281 10 50 BGCA Cc1ccc2c(c1C)C(=O)c1ccccc1C2=O 5343162 GNRPVZNNVOGXHD-UHFFFAOYSA-N 236.270 3.079 10 50 BGCA C[C@H]1CCC[C@@H](C)N1Cc1ccc(N)cc1 801301 OXTPGYNBWHJWOR-TXEJJXNPSA-N 218.344 3.032 10 50 BGCA Cc1ccc(C)n1-c1ccc(N(C)C)cc1 233945 XGLXLUSJJLDMLH-UHFFFAOYSA-N 214.312 3.160 10 50 BGCA CCCCOC(=O)/N=N/C(=O)OCCCC 5590938 PAYXZLUSJAPVRT-VAWYXSNFSA-N 230.264 3.312 10 50 BGCA CCOC(=O)c1cc(-c2ccc(N)cc2)oc1C 113368 HOOXMKJYQNXIIY-UHFFFAOYSA-N 245.278 3.014 10 50 BGCA C[C@H]1CCCC[C@@H]1Oc1ccc(N)cc1 19845806 BOQYPUDLTYCZRT-GWCFXTLKSA-N 205.301 3.226 10 50 BGCA O=C1c2ccccc2C(=O)c2c(Cl)cccc21 3860257 BOCJQSFSGAZAPQ-UHFFFAOYSA-N 242.661 3.115 10 50 BGCA Cc1cccc(NCc2cc(Cl)ccc2O)n1 18322411 IPDWHVNMRYFCAU-UHFFFAOYSA-N 248.713 3.361 10 50 BGCA Nc1ccc(NC(=O)c2ccccc2Cl)cc1 569972 LFTPGONCZMIVID-UHFFFAOYSA-N 246.697 3.175 10 50 BGCA CC(=O)c1ccc(-n2c(C)ccc2C)cc1 153639 QYTWQHUEXYLNLA-UHFFFAOYSA-N 213.280 3.297 10 50 BGCA Oc1ccc([C@@H]2C[C@H]3CC[C@H]2C3)cc1O 247854641 JARXDSZNTUVDEE-ATZCPNFKSA-N 204.269 3.001 10 50 BGCA Cc1ccc(NCc2ccccc2O)cc1F 407511 PRGHWMOPZBJNLU-UHFFFAOYSA-N 231.270 3.452 10 50 BGCA Nc1ccc(N=Nc2ccccc2)c(N)c1 252438233 IWRVPXDHSLTIOC-UHFFFAOYSA-N 212.256 3.266 10 50 BGCA CCc1ccc(-n2c(C)cc(C=O)c2C)cc1 333946 OHTOIZUKXXRNDL-UHFFFAOYSA-N 227.307 3.469 10 50 BGCA in-vitro CCOc1ccc(-n2c(C)cc(C=O)c2C)cc1 447254 QVRRKDGIJPPJKP-UHFFFAOYSA-N 243.306 3.305 10 50 BGCA Nc1ccc(OCCCc2ccccc2)cc1 2002147 TWHJRINTKADTKB-UHFFFAOYSA-N 227.307 3.280 10 50 BGCA in-vitro Cc1ccccc1C(=O)C(=O)c1ccccc1C 1705669 QGVJJXJRGYQAST-UHFFFAOYSA-N 238.286 3.369 10 50 BGCA Nc1ccc(Oc2ccc(F)cc2)cc1 2243754 SMWBBLSINLFYAB-UHFFFAOYSA-N 203.216 3.200 10 50 BGCA in-vitro Cc1ccccc1C1C(=O)c2ccccc2C1=O 100063179 BNNKKSAOPJGWFE-UHFFFAOYSA-N 236.270 3.158 10 50 BGCA in-vitro Oc1ccc2c(O)c3ccccc3cc2c1O 100075940 TZIQWQARHPGHIG-UHFFFAOYSA-N 226.231 3.110 10 50 BGCA in-vitro Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 123084 QWHNNYUNGVIXJA-UHFFFAOYSA-N 246.697 3.175 10 50 BGCA in-vitro C[C@@H]1CCC[C@@H](C)N1Cc1ccc(N)cc1 4245420 OXTPGYNBWHJWOR-VXGBXAGGSA-N 218.344 3.032 10 50 BGCA Cc1ccc(C)n1-c1cc(Cl)ccc1C(=O)O 244523 SMDDZIZWJYBWSI-UHFFFAOYSA-N 249.697 3.446 10 50 BGCA COc1ccc(Cn2c(C)ccc2C)cc1 454725 VDIDWYVYQADTCC-UHFFFAOYSA-N 215.296 3.162 10 50 BGCA Cc1n[nH]c(C)c1N=Nc1cccc([N+](=O)[O-])c1 252448796 RWFABUVMASIDQT-UHFFFAOYSA-N 245.242 3.350 10 50 BGCA Cc1ccc(CC(=O)O)n1-c1ccc(Cl)cc1 33824721 LYHSQZDEZODDLO-UHFFFAOYSA-N 249.697 3.066 10 50 BGCA c1ccc([C@@H]2CNc3ccccc3N2)cc1 12357120 GMCNTPSVIZBYSH-AWEZNQCLSA-N 210.280 3.265 10 50 BGCA Cc1cc(N2CCCC2)c(C)cc1/C=C\[N+](=O)[O-] 5064571 BTNUSTZJNGAAJL-YVMONPNESA-N 246.310 3.151 10 50 BGCA Nc1ccc(O[C@@H]2CCc3ccccc32)cc1 20351853 DHTGXJKWLSLHSA-OAHLLOKOSA-N 225.291 3.335 10 50 BGCA CC(=O)c1cccc(NCc2ccccc2O)c1 2166030 DDDJOGCEDFTFCN-UHFFFAOYSA-N 241.290 3.207 10 50 BGCA COc1ccccc1Oc1ccc(N)cc1 858603 XFOFRBMGVDBINH-UHFFFAOYSA-N 215.252 3.070 10 50 BGCA in-vitro COc1ccccc1CNc1ccc(O)cc1 516851 OPCVADCYRJJTBM-UHFFFAOYSA-N 229.279 3.013 10 50 BGCA Cc1ccc(C)c(C(=O)C(=O)c2ccccc2)c1 2939197 IXHQIHBNBVHYTI-UHFFFAOYSA-N 238.286 3.369 10 50 BGCA Oc1ccc2ccccc2c1[C@@H]1CCCCN1 199385792 MBKMNMJNMHQRHK-ZDUSSCGKSA-N 227.307 3.360 10 50 BGCA Cc1ccc(C)n1-c1ccc(O)c(Cl)c1 153500 SUGYSBSEOIJZNB-UHFFFAOYSA-N 221.687 3.453 10 50 BGCA CC[C@H]1CCCCN1Cc1ccc(N)cc1 818809 MVPDGGMRKWOGHJ-AWEZNQCLSA-N 218.344 3.033 10 50 BGCA Nc1ccc(N2CCC[C@H](C(F)(F)F)C2)cc1 85652839 QPJOJKMHNWAGPS-VIFPVBQESA-N 244.260 3.048 10 50 BGCA Cc1ccc([C@H](O)CCc2ccc(N)cc2)cc1 1393665 LXDKDOMPCCTLOP-MRXNPFEDSA-N 241.334 3.243 10 50 BGCA CC(C)Oc1cccc(Oc2ccc(N)cn2)c1 117693207 AGIUHIGAMWLFMG-UHFFFAOYSA-N 244.294 3.243 10 50 BGCA COc1ccc(N2Cc3ccccc3C2)cc1 392313 TVZLPBJFNKOMSL-UHFFFAOYSA-N 225.291 3.215 10 50 BGCA Cc1ccc(-n2c(C)ccc2C)cc1[N+](=O)[O-] 451463 REMBVYZZSNCLTG-UHFFFAOYSA-N 230.267 3.311 10 50 BGCA CCN(CC)Cc1ccc2ccccc2c1O 1849777 COYDEDXBCPJSSN-UHFFFAOYSA-N 229.323 3.387 10 50 BGCA Cc1cc2c(cc1C)C(=O)c1ccccc1C2=O 4538454 KIJPZYXCIHZVGP-UHFFFAOYSA-N 236.270 3.079 10 50 BGCA biogenic,in-vitro Cc1cc(CN(C)C)c(O)c(C(C)(C)C)c1 8729840 GNZOGLOOGZLFHM-UHFFFAOYSA-N 221.344 3.060 10 50 BGCA in-vitro