smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N=C(N)c1ccc(NN=Nc2ccccc2)cc1 653826118 ZWNFRILGRQXQSD-UHFFFAOYSA-N 239.282 3.081 10 1 BGCF Oc1ccc(C/N=N/c2ccccc2)c(O)c1O 169721389 BMRNPIQQEHHMKP-CCEZHUSRSA-N 244.250 3.087 10 1 BGCF Cc1cc(C)c2[nH]c(O)c(/N=N/C(=N)S)c2c1 100888972 HTDJZMISNHTPTM-CCEZHUSRSA-N 248.311 3.439 10 1 BGCF Cc1cc(O)cc(Oc2cc(C)c(O)c(O)c2)c1 2356795511 MDEZIIAJIUNLER-UHFFFAOYSA-N 246.262 3.213 10 1 BGCF Oc1ccc(C2=NN(c3ccccc3)CC2)cc1 38235451 FYJQHGFGZUCXNS-UHFFFAOYSA-N 238.290 3.007 10 1 BGCF Cc1ccc(C/N=N/c2nc(O)cs2)cc1 169723077 ZUXHXVSJZRDQAW-WYMLVPIESA-N 233.296 3.441 10 1 BGCF Cc1[nH][nH]c(=O)c1N=Nc1ccccc1Cl 261105803 HKLNITPOCBNQOD-UHFFFAOYSA-N 236.662 3.080 10 1 BGCF COc1ccc2[nH]c(CCCN=[N+]=[N-])cc2c1 28826345 PQWASZIRWSLFTG-UHFFFAOYSA-N 230.271 3.419 10 1 BGCF Cc1coc2c1C(=O)C(=O)c1c(C)ccc(C)c1-2 1772646205 RGZIGPMJBPTDBT-UHFFFAOYSA-N 240.258 3.251 10 1 BGCF CCc1c(C(=O)O)cc(C)n1-c1ccccc1 1772610318 QJMXVKSRVLBPBQ-UHFFFAOYSA-N 229.279 3.046 10 1 BGCF CC[C@@H](C)CN(C)/N=N/c1ccc(C(=O)O)cc1 25998968 YPVJIJCRLUYMMM-KDGRRTAISA-N 249.314 3.361 10 1 BGCF Oc1cc(O)c(-c2cc3ccccc3o2)cc1O 5175778 CMFGFLYSNQPCGL-UHFFFAOYSA-N 242.230 3.217 10 1 BGCF O=C(O)c1ccc(/N=N\N2CCCCCC2)cc1 101498860 QOVOHIYHKSUPHO-PFONDFGASA-N 247.298 3.260 10 1 BGCF O=[N+]([O-])c1cccc(C/N=N/c2ccccn2)c1 169691656 YPQDJSKXVCFXBR-CCEZHUSRSA-N 242.238 3.274 10 1 BGCF CCCn1c(O)c(N=N)c2ccccc21 6173149 AOUSOVNOFNNNII-UHFFFAOYSA-N 203.245 3.419 10 1 BGCF C(=C/N1CCCC1)\N=N\c1ccccc1 40951655 JXJUWGPKUBWBFP-ZOBWXTBZSA-N 201.273 3.337 10 1 BGCF Cc1[nH]nc(O)c1/N=N\c1ccc(Cl)cc1 13523590 MMQOLYRBIMAWCR-YPKPFQOOSA-N 236.662 3.493 10 1 BGCF COc1ccc(/C=C/c2ccc(O)c(O)c2)cc1 34218440 TVQUCCIFVFNBAV-NSCUHMNNSA-N 242.274 3.277 10 1 BGCF Oc1ccc(-c2sccc2Cl)cc1O 72176107 UIHFCFOZDWKTFT-UHFFFAOYSA-N 226.684 3.480 10 1 BGCF Cc1cc2c(cc1C)-c1occ(C)c1C(=O)C2=O 1772577146 VCBCAXHKNPCVCB-UHFFFAOYSA-N 240.258 3.251 10 1 BGCF CC(=O)[C@@]1(/N=N/c2ccc(Cl)cc2)N=C1C 103186853 FZCWPVFTEAFQSF-BFWGRDPESA-N 235.674 3.184 10 1 BGCF Cc1ccc(C=O)c2c(O)c(O)c(C(C)C)cc12 15151125 UBISCFIISWFGTJ-UHFFFAOYSA-N 244.290 3.495 10 1 BGCF biogenic,in-vitro Cc1cnc(/C=C/c2ccc(N(C)C)cc2)cn1 36381161 SPNXNWGXTFOEKA-QPJJXVBHSA-N 239.322 3.021 10 1 BGCF CCOC(=O)N=Nc1c(O)n(C)c2ccccc12 253966762 MULPNEUAWGFBHP-UHFFFAOYSA-N 247.254 3.124 10 1 BGCF [N-]=[N+]=NC[C@@H]1Cc2c(ccc3ccccc23)O1 45320233 XIFHOLKYQGWKCK-JTQLQIEISA-N 225.251 3.454 10 1 BGCF CSC(=S)NCc1coc2ccccc12 28866210 IJPURMCXPQMCTM-UHFFFAOYSA-N 237.349 3.170 10 1 BGCF CN1CCC/C1=C\N=N\c1ccc([N+](=O)[O-])cc1 58576287 FKXQSMKIKWKQKW-KAQIVPQOSA-N 246.270 3.246 10 1 BGCF O=C(O)c1cccc(/N=N/Cc2cccnc2)c1 169689073 GRVDCLAABIRJSR-FOCLMDBBSA-N 241.250 3.064 10 1 BGCF COc1ccc2c(ccn2CCCN=[N+]=[N-])c1 28826341 AGAOFAFOFGRIFT-UHFFFAOYSA-N 230.271 3.350 10 1 BGCF CC=[S@@](=N)(O)c1ccc(Br)cc1 957902517 YULPXFWMXICKHK-GFCCVEGCSA-N 248.145 3.019 10 1 BGCF CCSC(=O)/N=N\c1ccc(O)cc1 84460160 BIPGUUAAAVWBHN-KHPPLWFESA-N 210.258 3.349 10 1 BGCF Oc1ccc(C/N=N/c2ccccc2)c(O)c1 169721392 UITYVYDKPABCCA-CCEZHUSRSA-N 228.251 3.382 10 1 BGCF CCCCN(C)/N=N/c1ccc(C(=O)O)cc1 25999869 NIHJLLRQVKJRSV-BUHFOSPRSA-N 235.287 3.115 10 1 BGCF Cc1noc(C)c1/N=N\c1ccccc1C(=O)O 13145062 QBXCMPGTAQFTFT-YPKPFQOOSA-N 245.238 3.405 10 1 BGCF Nc1ccc(CC2=CCc3ccccc32)cc1 28523570 IJBWRSORBVHQFX-UHFFFAOYSA-N 221.303 3.451 10 1 BGCF in-vivo CC(=O)[C@@]1(/N=N/c2cccc(Cl)c2)N=C1C 103186850 YSNOQQRUKZYGLN-BFWGRDPESA-N 235.674 3.184 10 1 BGCF CCCCCc1cc(O)c([C@H]2CCCN2)c(O)c1 2356283817 CFYWEJQJANTTPL-GFCCVEGCSA-N 249.354 3.255 10 1 BGCF Oc1csc(/N=N/Cc2cccc(F)c2)n1 169723083 BOHBJARCSAZZGZ-WYMLVPIESA-N 237.259 3.272 10 1 BGCF Oc1cc2c(cc1O)-c1[nH]c3ccccc3c1C2 45350030 YDURXESSACUHKN-UHFFFAOYSA-N 237.258 3.150 10 1 BGCF O=NCc1cc(-c2ccc(O)c(F)c2)ccc1O 169729557 ZVGFVUVGHWNAPE-UHFFFAOYSA-N 247.225 3.170 10 1 BGCF CC(=O)[C@]1(/N=N/c2ccccc2Cl)N=C1C 103186848 NLTLJRJMBXVWHA-AKCBPTIMSA-N 235.674 3.184 10 1 BGCF Cc1c(Cl)cccc1/N=N/C1=C(N)N=NC1=N 14965683 IVZLGWQPKAOKJS-WXTFIHHASA-N 248.677 3.303 10 1 BGCF CCCCCC1C(=O)c2ccccc2C1=O 100792077 RSDJRDMLRQRFAE-UHFFFAOYSA-N 216.280 3.262 10 1 BGCF CCOC(=O)/N=N\c1c(O)n(C)c2ccccc12 6488252 MULPNEUAWGFBHP-YPKPFQOOSA-N 247.254 3.124 10 1 BGCF CN1C=C(/N=N/c2ccc(F)cc2)CCC1 40915396 RYCJDTDYJFAPAF-CCEZHUSRSA-N 219.263 3.476 10 1 BGCF CCCCCc1cc(O)c([C@@H]2CCCN2)c(O)c1 2356283818 CFYWEJQJANTTPL-LBPRGKRZSA-N 249.354 3.255 10 1 BGCF COc1c(O)c(O)cc2c1oc1ccccc12 141801433 QNHXEWGIRVKBDF-UHFFFAOYSA-N 230.219 3.006 10 1 BGCF CCCCCCOCCc1ccc(O)c(O)c1 653801320 QEQFPUITQOHVNH-UHFFFAOYSA-N 238.327 3.237 10 1 BGCF S=C(CNC1CCCCC1)C1CCCC1 28107674 HJCKTVNCERUFJU-UHFFFAOYSA-N 225.401 3.469 10 1 BGCF Cc1cccc(C/N=N/c2nc(O)cs2)c1 169723085 XKNVBIVFLLYZCU-WYMLVPIESA-N 233.296 3.441 10 1 BGCF Cc1noc(O)c1N=Nc1ccccc1 253928564 UNODSWYTFFZPRS-UHFFFAOYSA-N 203.201 3.104 10 1 BGCF CC(C)(C)c1cc(CN)c(O)c(C(F)(F)F)c1 29219258 LRHNOCIOOZBVRI-UHFFFAOYSA-N 247.260 3.167 10 1 BGCF Oc1ccccc1C1=NN(c2ccccc2)CC1 35785207 IZQFXPVSLUSWRI-UHFFFAOYSA-N 238.290 3.007 10 1 BGCF Oc1ccc(/C=C/c2ccc(F)cc2)cc1O 40914174 ANQYQQWJSOCXJC-OWOJBTEDSA-N 230.238 3.407 10 1 BGCF O=C(C(=O)c1cccc(F)c1)c1cccc(F)c1 28713882 NIOZEPOIIGVTTO-UHFFFAOYSA-N 246.212 3.030 10 1 BGCF in-vivo CCCCCc1cc(O)cc(O)c1[C@@H]1CCCN1 2356528525 YESJPWLDKXWVKP-ZDUSSCGKSA-N 249.354 3.255 10 1 BGCF Oc1ccc(-c2cc3cccc(O)c3o2)cc1O 299862382 JOKISCYWKVOCEG-UHFFFAOYSA-N 242.230 3.217 10 1 BGCF CNc1ccc(/C=C/c2ccc(O)c(O)c2)cc1 89455920 KUKYUISEEAFPHZ-NSCUHMNNSA-N 241.290 3.310 10 1 BGCF Cc1ccc(CCN2CCC(N=[N+]=[N-])CC2)cc1 103275260 XSEQMDSSIRNIKU-UHFFFAOYSA-N 244.342 3.312 10 1 BGCF Oc1cccc(C/N=N/c2ccccc2)c1O 169721411 WCMKEDHSCOHXST-CCEZHUSRSA-N 228.251 3.382 10 1 BGCF Oc1csc(/N=N/Cc2cccs2)n1 169688891 RWOJCHCWTNMHDR-PKNBQFBNSA-N 225.298 3.194 10 1 BGCF CCOC(=O)/N=N/C(=O)Nc1ccc(C)cc1 34521859 VSGZNXWAYIXPIK-BUHFOSPRSA-N 235.243 3.136 10 1 BGCF CCc1coc2c1C(=O)C(=O)c1cc(C)ccc1-2 1772650276 WLOFEYLAIKSGGS-UHFFFAOYSA-N 240.258 3.196 10 1 BGCF CC(=O)Nc1cccc(/N=N\N2CCCCC2)c1 101457723 DBDQMYOTAIAXQX-NXVVXOECSA-N 246.314 3.130 10 1 BGCF Cc1cc(O)c(CNC2CCCCC2)cc1C 45226793 LWDYHGXBSGASTO-UHFFFAOYSA-N 233.355 3.431 10 1 BGCF CCCCCc1cc(O)cc(O)c1[C@H]1CCCN1 2356528524 YESJPWLDKXWVKP-CYBMUJFWSA-N 249.354 3.255 10 1 BGCF [N-]=[N+]=NCCCCCCc1nc2cnccc2[nH]1 587260469 RWEZURRECPCJFH-UHFFFAOYSA-N 244.302 3.371 10 1 BGCF C(=C/N1CCSCC1)\N=N\c1ccccc1 40424266 WAGAPELAEGWZMO-ZGDGPSKSSA-N 233.340 3.290 10 1 BGCF C[n+]1c(/C=C/c2cccnc2)ccc2ccccc21 1772570584 UQEKAZBUJZQYBM-UHFFFAOYSA-N 247.321 3.230 10 1 BGCF Nc1ccc(N=Nc2ccccc2Cl)c(N)n1 255972025 FMSVBEHFAIKRNX-UHFFFAOYSA-N 247.689 3.315 10 3 BGCF O=c1cc(/N=N/c2ccc(F)cc2)cccc1O 1857646855 QKEHZHKWYFLZAO-FOCLMDBBSA-N 244.225 3.307 10 1 BGCF Oc1ccc(CCc2ccc(F)cc2)cc1O 64447226 DXJSPFXEFULYPV-UHFFFAOYSA-N 232.254 3.022 10 1 BGCF S=C(CNCc1ccccc1)C1CCCC1 28107678 BTGVTXPJCQOOSL-UHFFFAOYSA-N 233.380 3.336 10 1 BGCF Oc1cc(-c2cc3ccccc3o2)cc(O)c1O 299861701 IQRFLSJFPUJGJQ-UHFFFAOYSA-N 242.230 3.217 10 1 BGCF O=Cc1ccc(/C=C/c2ccc(O)c(O)c2)cc1 28823001 FGLBPFDIWOLEHC-DAFODLJHSA-N 240.258 3.081 10 1 BGCF CN1C=C(/N=N/c2cccc([N+](=O)[O-])c2)CCC1 40977252 LUHSCNMVHOIPAQ-BUHFOSPRSA-N 246.270 3.246 10 1 BGCF Cc1cc(C)c2c(c1)C(=O)C(=O)c1cc(C)oc1-2 45285660 HCZXKXJRWZQTSV-UHFFFAOYSA-N 240.258 3.251 10 1 BGCF Cc1cccc(/N=[N+](/[O-])c2cccc(C)n2)n1 102816651 ZNUIAWSUXOFEIT-FOCLMDBBSA-N 228.255 3.019 10 1 BGCF CC[C@H](C)CN(C)/N=N/c1ccc(C(=O)O)cc1 25998975 YPVJIJCRLUYMMM-SJHSGFPMSA-N 249.314 3.361 10 1 BGCF C=C/[N+]([O-])=N/CCCCCCCC(C)=O 1857593143 XZXXWZAPBCUCMM-SEYXRHQNSA-N 212.293 3.022 10 1 BGCF C1=C[C@@H]2c3ccc4cnccc4c3NC[C@@H]2C1 1634800 UGOQHQVZCSABRN-JQWIXIFHSA-N 222.291 3.320 10 1 BGCF O=c1cc(/N=N/c2cccc(F)c2)cccc1O 1857761518 BSDXMFNVIJBICC-FOCLMDBBSA-N 244.225 3.307 10 1 BGCF CCCCCCC(=O)C(=O)c1ccccc1 72140816 NWTOGXOYOXREQL-UHFFFAOYSA-N 218.296 3.409 10 1 BGCF CCCC/C=C/c1cc(O)c(O)cc1O 169730542 QGQPWBDRDGHHTI-AATRIKPKSA-N 208.257 3.007 10 1 BGCF Cc1ccc2[nH]c(O)c(/N=N/C(=N)S)c2c1 13638652 QSUCWNNIVUZPCI-BUHFOSPRSA-N 234.284 3.130 10 1 BGCF CCCN(CCC)[C@@H]1C[C@@H]1c1ccc(O)c(O)c1 28101713 ZNIVTMQTBWVPHZ-CHWSQXEVSA-N 249.354 3.076 10 1 BGCF CCCN(CCC)[C@H]1C[C@@H]1c1ccc(O)c(O)c1 28101718 ZNIVTMQTBWVPHZ-OLZOCXBDSA-N 249.354 3.076 10 1 BGCF Cc1noc(O)c1/N=N\c1ccccc1 102453101 UNODSWYTFFZPRS-QXMHVHEDSA-N 203.201 3.104 10 1 BGCF O=C(O)c1cccc(/N=N\N2CCCCCC2)c1 101382214 OJPBMUUZGYZDMW-PFONDFGASA-N 247.298 3.260 10 1 BGCF O=c1cc(/N=N/c2ccccc2)cccc1O 1857763569 WVPCVZPIBWVVOK-CCEZHUSRSA-N 226.235 3.168 10 1 BGCF CC(=O)c1ccc(/N=N\c2c(O)n[nH]c2C)cc1 84554736 ZJPPOYMIDZBRJT-PFONDFGASA-N 244.254 3.042 10 1 BGCF Cc1c(-c2ccc(O)cc2)ccc(CN=O)c1O 169729551 LIGADXZFSJCTPD-UHFFFAOYSA-N 243.262 3.340 10 1 BGCF Nc1ccccc1/N=N\c1ccccc1N 18113904 JJHMECBCPWRGMR-NXVVXOECSA-N 212.256 3.266 10 1 BGCF O=C1c2ccccc2C(=O)c2c1oc1ccccc21 3958254 KJJCDKMDOSESJB-UHFFFAOYSA-N 248.237 3.208 10 1 BGCF [N-]=[N+]=NCCc1cnc2cccc3c2c1CC3 587211386 QHXZOCBOJNPUOT-UHFFFAOYSA-N 224.267 3.186 10 1 BGCF Cc1cccc(/N=N\c2cnc(N)s2)c1 13119584 ULNIXBAKBYRJCA-YPKPFQOOSA-N 218.285 3.449 10 1 BGCF CCSC(=O)N=Nc1ccc(O)cc1 254005269 BIPGUUAAAVWBHN-UHFFFAOYSA-N 210.258 3.349 10 1 BGCF [N-]=[N+]=C1c2ccccc2-c2cccc(Cl)c21 40568517 YJWQUBSZMXSYCZ-UHFFFAOYSA-N 226.666 3.388 10 1 BGCF O=C(/N=N/c1ccccn1)Nc1ccccc1 103259006 IHFPNTITRJDDEC-FOCLMDBBSA-N 226.239 3.397 10 1 BGCF CC(C)=CC[C@@H]1CC(=O)c2ccccc2C1=O 103584359 CWIWSAPEOCRNMD-LLVKDONJSA-N 228.291 3.428 10 1 BGCF biogenic,in-vitro CC(C)(C)c1c(Cl)cc(CN)c(O)c1Cl 29221284 PNIHSZPYHACQSZ-UHFFFAOYSA-N 248.153 3.455 10 1 BGCF COc1cccc(C=Cc2ccc(O)c(O)c2)c1 2356447651 ZAUNWRJDEILWNS-UHFFFAOYSA-N 242.274 3.277 10 1 BGCF Oc1cc2ccccc2cc1Cn1cccc1 103216651 KPPHOUJIULBRGM-UHFFFAOYSA-N 223.275 3.395 10 1 BGCF COc1ccc(/N=N/c2c(C)n[nH]c2C)cc1 6417734 CJXGVQLGAWTKFC-FOCLMDBBSA-N 230.271 3.451 10 1 BGCF COc1ccc(-c2ccc(O)c(CN=O)c2)cc1 169730503 FZKDHFHBJRJKNO-UHFFFAOYSA-N 243.262 3.334 10 1 BGCF COc1cc(C=Cc2ccccc2)cc(O)c1O 2356399463 WBBHYMRWGHBXLS-UHFFFAOYSA-N 242.274 3.277 10 1 BGCF COC(=O)/C(=C/C=C/c1ccccc1)CN=[N+]=[N-] 35271963 MFQOODRDNGWTFY-LRELXJSQSA-N 243.266 3.110 10 1 BGCF CC=[S@](=N)(O)c1ccc(Br)cc1 957902544 YULPXFWMXICKHK-LBPRGKRZSA-N 248.145 3.019 10 1 BGCF CCSC(=O)/N=N/c1ccc(O)cc1 5598931 BIPGUUAAAVWBHN-ZHACJKMWSA-N 210.258 3.349 10 1 BGCF CC(C)(C)Cc1cc(Cl)c(O)c(CN)c1 29220761 CEUSHXLYPJRIDE-UHFFFAOYSA-N 227.735 3.093 10 1 BGCF COc1ccc(-c2cc(CN=[N+]=[N-])on2)cc1 75514043 YQGSNIOIVUOMMI-UHFFFAOYSA-N 230.227 3.161 10 1 BGCF CC(C)=CC[C@H]1CC(=O)c2ccccc2C1=O 111960410 CWIWSAPEOCRNMD-NSHDSACASA-N 228.291 3.428 10 1 BGCF COc1ccc2nc3ccc(C)cc3c(N)c2c1 58583620 MJYCJCQCLCUISY-UHFFFAOYSA-N 238.290 3.287 10 1 BGCF C/C(=C\c1ccc(O)c(O)c1)c1ccc(O)cc1 40980247 CBDKNDBGSLUJCN-CSKARUKUSA-N 242.274 3.364 10 1 BGCF [N-]=[N+]=C1c2ccccc2-c2c(Cl)cccc21 40575469 YJZSRPVFVFIMLN-UHFFFAOYSA-N 226.666 3.388 10 1 BGCF COc1cc(/C=C/c2ccccc2)cc(O)c1O 35455244 WBBHYMRWGHBXLS-BQYQJAHWSA-N 242.274 3.277 10 1 BGCF COc1ccc(/N=N\c2c(C)n[nH]c2C)cc1 102704461 CJXGVQLGAWTKFC-NXVVXOECSA-N 230.271 3.451 10 1 BGCF CCCN(CCC)[C@@H]1C[C@H]1c1ccc(O)c(O)c1 28101724 ZNIVTMQTBWVPHZ-QWHCGFSZSA-N 249.354 3.076 10 1 BGCF [N-]=[N+]=NCCCCCCc1nc2cccnc2[nH]1 587260271 PMIPLIIKWYNLTH-UHFFFAOYSA-N 244.302 3.371 10 1 BGCF CSC(=S)NCc1cc2ccccc2o1 28866220 OGORFFQKSKZWEU-UHFFFAOYSA-N 237.349 3.170 10 1 BGCF O=NCc1cc(-c2ccc(O)cc2)ccc1O 169720874 RHRNXQQHDZADRV-UHFFFAOYSA-N 229.235 3.031 10 1 BGCF CC(=O)[C@]1(/N=N/c2cccc(Cl)c2)N=C1C 103186852 YSNOQQRUKZYGLN-AKCBPTIMSA-N 235.674 3.184 10 1 BGCF COc1ccc(/N=N/C=C2\CCCN2C)cc1 40980429 QPQXOZUIXZSJKT-CXQIITPCSA-N 231.299 3.346 10 1 BGCF COc1cccc(C/N=N/c2nc(O)cs2)c1 169723088 MBKZHHWUCPNTBG-WYMLVPIESA-N 249.295 3.141 10 1 BGCF Oc1cccc([C@@H]2C[C@@H]3CC[C@H]2C3)c1O 100059129 DWWJNUSFHLSDSW-WCABBAIRSA-N 204.269 3.001 10 1 BGCF in-vitro CCCCN[C@H]1CCc2c(C)cc(C)c(O)c21 26167368 PKIIOIHJFHGJHD-ZDUSSCGKSA-N 233.355 3.386 10 1 BGCF CN(C)/N=N\c1ccnc2c(Cl)cccc12 105234829 ZVOHOMZHLZJDQY-PFONDFGASA-N 234.690 3.449 10 1 BGCF CC(=O)[C@@]1(/N=N/c2ccccc2Cl)N=C1C 103186846 NLTLJRJMBXVWHA-BFWGRDPESA-N 235.674 3.184 10 1 BGCF Cc1noc(O)c1/N=N/c1ccccc1 101485683 UNODSWYTFFZPRS-VAWYXSNFSA-N 203.201 3.104 10 1 BGCF COc1ccc(Cl)cc1/N=N\c1ncc[nH]1 101171814 IXQGZPLNCYHNKT-PFONDFGASA-N 236.662 3.487 10 1 BGCF COc1ccc2[nH]cc(CCCN=[N+]=[N-])c2c1 28826350 IAPINEIGKCUKSD-UHFFFAOYSA-N 230.271 3.419 10 1 BGCF Oc1cccc([C@H]2C[C@@H]3CC[C@H]2C3)c1O 100059132 DWWJNUSFHLSDSW-YWVKMMECSA-N 204.269 3.001 10 1 BGCF in-vitro CC(=O)[C@]1(/N=N/c2ccc(Cl)cc2)N=C1C 103186856 FZCWPVFTEAFQSF-AKCBPTIMSA-N 235.674 3.184 10 1 BGCF Cc1n[nH]c(O)c1N=Nc1ccc(Cl)cc1 299813152 MMQOLYRBIMAWCR-UHFFFAOYSA-N 236.662 3.493 10 1 BGCF Nc1nc(Cl)cc(/N=N\c2ccccc2)n1 5822479 RQBARAQDBABCMM-NXVVXOECSA-N 233.662 3.128 10 1 BGCF Oc1csc(/N=N/Cc2ccc(F)cc2)n1 169723076 QSHJAALGOHCQEP-WYMLVPIESA-N 237.259 3.272 10 1 BGCF Nc1[nH]ncc1/N=N\c1ccc(Cl)cc1 102331585 ONWPQQGRHOJOSP-YPKPFQOOSA-N 221.651 3.061 10 1 BGCF Cc1cccc(/N=N/c2cccc(O)c(=O)c2)c1 1857646840 NMWLFJSCMCGLGO-FOCLMDBBSA-N 240.262 3.476 10 1 BGCF Oc1ccc(O)c(C/N=N/c2ccccc2)c1 169721406 BXUFUOOYTFQCSW-CCEZHUSRSA-N 228.251 3.382 10 1 BGCF c1ccc(C/N=N/c2nncc3ccccc23)nc1 169691113 JJFMTNDEEFMFET-HTXNQAPBSA-N 249.277 3.309 10 1 BGCF COc1cccc(/C=C/c2ccc(O)c(O)c2)c1 13340909 ZAUNWRJDEILWNS-AATRIKPKSA-N 242.274 3.277 10 1 BGCF Cc1n[nH]c(O)c1/N=N/c1ccc(Cl)cc1 101676314 MMQOLYRBIMAWCR-BUHFOSPRSA-N 236.662 3.493 10 1 BGCF Cc1[nH]nc(O)c1/N=N\c1ccccc1Cl 13657906 HKLNITPOCBNQOD-YPKPFQOOSA-N 236.662 3.493 10 1 BGCF COc1ccccc1/N=N\c1c(C)n[nH]c1C 101389964 QCGISKLKAPGJMY-NXVVXOECSA-N 230.271 3.451 10 1 BGCF CCOC(=O)/N=N/c1c(O)n(C)c2ccccc12 101947954 MULPNEUAWGFBHP-BUHFOSPRSA-N 247.254 3.124 10 1 BGCF [N-]=[N+]=NC[C@H]1Cc2c(ccc3ccccc23)O1 45320229 XIFHOLKYQGWKCK-SNVBAGLBSA-N 225.251 3.454 10 1 BGCF CN1C=C(/N=N/c2ccc([N+](=O)[O-])cc2)CCC1 40977500 ZMHCOBSIKUAWDW-BUHFOSPRSA-N 246.270 3.246 10 1 BGCF Cc1ccc(/N=N/c2c(C)n[nH]c2O)c(C)c1 101474811 GEZIHOMMAKRDTM-CCEZHUSRSA-N 230.271 3.456 10 1 BGCF Nc1ccc2oc(-c3ccc(O)c(O)c3)cc2c1 473115315 RPHJKBMRALPUNS-UHFFFAOYSA-N 241.246 3.093 10 1 BGCF CN(C)Cc1ccc2n1-c1ccccc1SC2 13651949 WGRUUBKCTBBTLU-UHFFFAOYSA-N 244.363 3.145 10 1 BGCF Oc1ccc(/C=C/c2cccc(F)c2)cc1O 40914172 XDORUBCJWRPCMU-SNAWJCMRSA-N 230.238 3.407 10 1 BGCF CC(=O)c1ccc(N=Nc2c(C)n[nH]c2O)cc1 254194492 ZJPPOYMIDZBRJT-UHFFFAOYSA-N 244.254 3.042 10 1 BGCF Oc1cccc(-c2ccccc2Cl)c1O 2047799 SNGROCQMAKYWRE-UHFFFAOYSA-N 220.655 3.418 10 1 BGCF in-vivo COc1ccc(/C=C/c2cccc(O)c2O)cc1 40567919 AMPZCHVZULVFFS-VMPITWQZSA-N 242.274 3.277 10 1 BGCF Cc1ccc(N=Nc2c(C)n[nH]c2O)c(C)c1 253989045 GEZIHOMMAKRDTM-UHFFFAOYSA-N 230.271 3.456 10 1 BGCF Oc1ccc(/N=N/c2ccc(O)cc2O)cc1 13601103 GRIWQSXMCRBQMQ-BUHFOSPRSA-N 230.223 3.219 10 1 BGCF CN1CCC/C1=C\N=N\c1ccc(F)cc1 40846153 FFDRGKMYKRGPEB-HFCGUZMISA-N 219.263 3.476 10 1 BGCF COc1ccc(C/N=N/c2nc(O)cs2)cc1 169723079 LLDVRBJUNWOJGM-WYMLVPIESA-N 249.295 3.141 10 1 BGCF CN(C)/N=N\c1ccnc2ccc(Cl)cc12 169314485 KBOUCRMNRAXPCB-PFONDFGASA-N 234.690 3.449 10 1 BGCF CC(=O)c1ccc(/N=N/c2c(O)n[nH]c2C)cc1 18275931 ZJPPOYMIDZBRJT-CCEZHUSRSA-N 244.254 3.042 10 1 BGCF CN1CCC/C1=C\N=N\c1cccc([N+](=O)[O-])c1 40918393 QIZKVLYSDLZGGL-KAQIVPQOSA-N 246.270 3.246 10 1 BGCF CN1C=C(/N=N/c2ccccc2)CCC1 40829494 KNHHJXQLCOEZHX-BUHFOSPRSA-N 201.273 3.337 10 1 BGCF CC=CCCC(=O)c1cc(C)c(O)c(O)c1C 2356796709 NLNFIVHAUREMRW-UHFFFAOYSA-N 234.295 3.254 10 1 BGCF CCCN(CCC)[C@H]1C[C@H]1c1ccc(O)c(O)c1 28101729 ZNIVTMQTBWVPHZ-STQMWFEESA-N 249.354 3.076 10 1 BGCF Cc1cccc(N=[N+]([O-])c2cccc(C)n2)n1 195374497 ZNUIAWSUXOFEIT-UHFFFAOYSA-N 228.255 3.019 10 3 BGCF COC(=O)c1ccccc1/N=N/N(C)CC(C)C 18181579 LPJLYRBGBDGBEB-CCEZHUSRSA-N 249.314 3.060 10 1 BGCF Oc1ccc2c(c1O)Cc1c-2[nH]c2ccccc12 45356684 RQSKTJRARCWUOU-UHFFFAOYSA-N 237.258 3.150 10 1 BGCF CCCCN(C)/N=N/c1ccccc1C(=O)O 1746221 AUGZYESPGCFRTJ-BUHFOSPRSA-N 235.287 3.115 10 1 BGCF Oc1ccc(C/N=N/c2ccccc2)cc1O 169721402 PWEBJQWUOIOOPU-CCEZHUSRSA-N 228.251 3.382 10 1 BGCF Cc1cccc(/N=[N+](\[O-])c2cccc(C)n2)n1 61943163 ZNUIAWSUXOFEIT-NXVVXOECSA-N 228.255 3.019 10 1 BGCF CN1CCC/C1=C\N=N\c1ccccc1 40918170 DYJVCRFIDJTHHA-HBKPYOMSSA-N 201.273 3.337 10 1 BGCF O=C1c2ccsc2C(=O)c2c(Cl)cccc21 299834014 QQLNKRKVCSZRIK-UHFFFAOYSA-N 248.690 3.177 10 1 BGCF COc1ccc(N=Nc2c(C)n[nH]c2C)cc1 299813194 CJXGVQLGAWTKFC-UHFFFAOYSA-N 230.271 3.451 10 1 BGCF Cc1ccc(C)n1-c1ccccc1/C=C/C(=O)O 219898777 ZQSSCBJDFLLZNT-MDZDMXLPSA-N 241.290 3.192 10 1 BGCF O=[N+]([O-])c1ccc(/N=N/Cc2ccc[nH]2)cc1 169688447 VHVZFPCNIJQSPE-BUHFOSPRSA-N 230.227 3.207 10 1 BGCF CN(C)/N=N\c1ccnc2cc(Cl)ccc12 169314486 TYKHFZVHSJFUBM-PFONDFGASA-N 234.690 3.449 10 1 BGCF c1ccc(C/N=N/c2nc3ccccc3[nH]2)nc1 169688874 WLJFDDWQICJCEE-OBGWFSINSA-N 237.266 3.242 10 1 BGCF CCCCN[C@@H]1CCc2c(C)cc(C)c(O)c21 26167363 PKIIOIHJFHGJHD-CYBMUJFWSA-N 233.355 3.386 10 1 BGCF Oc1ccc2ccc3cccc(O)c3c2c1O 14651098 OKBYSJFIGICYMN-UHFFFAOYSA-N 226.231 3.110 10 1 BGCF biogenic CC1(C)CCC[C@]1(C)c1cc(C=O)cc(O)c1O 13327089 IUWFWZPMJCHLDO-OAHLLOKOSA-N 248.322 3.378 10 1 BGCF biogenic Cc1ccc2c(C=O)c(O)c(O)c(C(C)C)c2c1 6522978 IRZGFNNJSDSKMZ-UHFFFAOYSA-N 244.290 3.495 10 1 BGCF CCCCCC(=O)C(=O)c1ccccc1 5307767 BEBNXVWFUWXUIB-UHFFFAOYSA-N 204.269 3.019 10 1 BGCF CC1(C)CCC[C@@]1(C)c1cc(C=O)cc(O)c1O 13327087 IUWFWZPMJCHLDO-HNNXBMFYSA-N 248.322 3.378 10 1 BGCF biogenic Cc1ccc(/N=N\c2c(O)n[nH]c2C)c(C)c1 18094006 GEZIHOMMAKRDTM-PFONDFGASA-N 230.271 3.456 10 1 BGCF CCc1coc2c1C(=O)C(=O)c1ccc(C)cc1-2 1772617471 WUQQWQAPEJQQQA-UHFFFAOYSA-N 240.258 3.196 10 1 BGCF