smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCc1ccc(O)c([C@@H](C)NN)c1 104556425 HOEFDORMHGAGBK-SSDOTTSWSA-N 180.251 1.479 10 40 ADCB Oc1cc(F)cc(F)c1O 39088256 WDTUVOYCNUIEFT-UHFFFAOYSA-N 146.092 1.376 10 40 ADCB CO[C@H]1CCN(c2ccc(N)cc2)C1 95908684 QIEZCJHDXZIEHV-NSHDSACASA-N 192.262 1.494 10 40 ADCB C=Cc1ccc(O)c(O)c1 896083 FBTSUTGMWBDAAC-UHFFFAOYSA-N 136.150 1.741 10 40 ADCB biogenic,in-vitro COc1ccc(N(C)C)cc1N 22121913 KSJMQUBTZAZILT-UHFFFAOYSA-N 166.224 1.343 10 40 ADCB NC(=O)N=Nc1ccccc1 254754906 VINUDYBFITYSGJ-UHFFFAOYSA-N 149.153 1.849 10 40 ADCB CC(C)NC(=O)Nc1ccc(N)cc1 20209047 QFCKYNDJEALQAV-UHFFFAOYSA-N 193.250 1.799 10 40 ADCB in-vitro CC[C@H](NN)c1cc(C)ccc1O 104565733 FPDJBUGRJKPKDJ-VIFPVBQESA-N 180.251 1.615 10 40 ADCB CN(C)C(=O)NCc1ccc(N)cc1 85955977 CICKLQBBFXXGOJ-UHFFFAOYSA-N 193.250 1.040 10 40 ADCB CN(C)c1ccc(C2=CCNC2)cc1 34865824 BAFAQAMERJAIND-UHFFFAOYSA-N 188.274 1.739 10 40 ADCB in-vitro N[C@@H](CC(=O)O)c1cccc(F)c1O 44197115 OWRCNFJSCXKAHC-ZETCQYMHSA-N 199.181 1.006 10 40 ADCB CC[C@@H](Oc1ccc(N)cc1)C(=O)O 2048193 VPLBIBRMAXTXPM-SECBINFHSA-N 195.218 1.511 10 40 ADCB O=C(O)/C=C/c1cccc(O)c1O 2504956 SIUKXCMDYPYCLH-SNAWJCMRSA-N 180.159 1.196 10 40 ADCB endogenous,in-man CCN(CC)Cc1ccc(N)cc1O 1871501 CSLUXIMNUPPWDD-UHFFFAOYSA-N 194.278 1.816 10 40 ADCB CCCN=[N+]=[N-] 39221829 TVPPZASKIXGUJQ-UHFFFAOYSA-N 85.110 1.707 10 40 ADCB C[C@@H](NN)c1cc(Cl)ccc1O 104562319 MOAYYUAHJBGRCY-RXMQYKEDSA-N 186.642 1.570 10 40 ADCB O=C(O)C(=S)Cc1cccs1 1708390 WFXIZTRICNJBSV-UHFFFAOYSA-N 186.257 1.745 10 40 ADCB Nc1ccc(CCn2ccnc2)cc1 4025452 YUZWMTAPQJUKRY-UHFFFAOYSA-N 187.246 1.708 10 40 ADCB CCC1=[N+](CC)CCn2cccc21 4603797 FSUIUXAFWMYNGA-UHFFFAOYSA-N 177.271 1.733 10 40 ADCB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=[N+]=[N-] 26441597 SXDZTOIWUJMSIH-LDWIPMOCSA-N 178.235 1.682 10 40 ADCB CC(C)C(=O)C(=O)c1ccc(N)cc1 1638526 QJWNFIBKLKRQAP-UHFFFAOYSA-N 191.230 1.677 10 40 ADCB C[C@H]1C[C@H](C)C2=NOS3=C2C1=NO3 5766891 JWELPGQDALCCAS-WHFBIAKZSA-N 198.247 1.706 10 40 ADCB [N-]=[N+]=NCc1ncccc1C(=O)O 253405090 RTDBCLUAIVGVLV-UHFFFAOYSA-N 178.151 1.590 10 40 ADCB COCCC(=O)Nc1ccc(N)cc1 22162408 FSOOQKAYNBTFDD-UHFFFAOYSA-N 194.234 1.244 10 40 ADCB CCO/C=C1\SC(=S)NC1=O 2799762 BPNCBJFIFVKUAA-ARJAWSKDSA-N 189.261 1.012 10 40 ADCB [N-]=[N+]=C1Cc2ccccc2C1=O 5124643 UTWQHEUIFBZBTR-UHFFFAOYSA-N 158.160 1.096 10 40 ADCB C[C@@H]1SCCC1=S 95620499 VEAZROFVQBXUOU-BYPYZUCNSA-N 132.253 1.882 10 40 ADCB [N-]=[N+]=NCC(=O)Nc1ccccc1 100035926 KMYXAURTWKXBMH-UHFFFAOYSA-N 176.179 1.935 10 40 ADCB in-vitro Cc1ccc(O)c2c1[C@@H](C)C[C@H]2NN 19390948 GWCIECPTRZCKJT-JGVFFNPUSA-N 192.262 1.712 10 40 ADCB COc1cccc(CC(=O)C(C)=O)c1 84453253 ZQSFVUUWDHZCMJ-UHFFFAOYSA-N 192.214 1.396 10 40 ADCB CC(=O)OCCCCN=[N+]=[N-] 96031249 TUBSQBYXMAZRNV-UHFFFAOYSA-N 157.173 1.640 10 40 ADCB in-vitro [N-]=[N+]=NCC(=O)c1cc(O)cc(O)c1 199749304 JKCMJHZZEXDTQG-UHFFFAOYSA-N 193.162 1.591 10 40 ADCB CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2=O 100004801 VNQXSTWCDUXYEZ-WKEGUHRASA-N 166.220 1.581 10 40 ADCB in-vitro C=CON=[N+]([O-])N1CCCC1 255999344 RJWXCQACZTVGIN-UHFFFAOYSA-N 157.173 1.035 10 40 ADCB Cc1cc(O)c(O)cc1[N+](=O)[O-] 35645269 WLLRAKCRHPMKNA-UHFFFAOYSA-N 169.136 1.314 10 40 ADCB in-vitro O=C(O)c1cc(Cl)cc(O)c1O 39220141 VRYWIHPBUFYZGM-UHFFFAOYSA-N 188.566 1.449 10 40 ADCB Nc1ccc(OC2CCNCC2)cc1 98180704 LSTGUMRVMZAHCV-UHFFFAOYSA-N 192.262 1.400 10 40 ADCB C[C@H]1C/C(=C\N=[N+]=[N-])C(=O)O1 5760223 LJGZFBZEVMHKPI-MXFQXMHVSA-N 153.141 1.516 10 40 ADCB CC1(C)[C@@H]2CC[C@H]1C(=O)C2=O 17887416 KXJVWNBVRRZEHH-OLQVQODUSA-N 152.193 1.191 10 40 ADCB Nc1ccc(OC[C@@H]2CO2)cc1 20357551 ALBWDNPLQOJPCK-SECBINFHSA-N 165.192 1.046 10 40 ADCB Oc1ccc2ncccc2c1O 59774259 QMLXMGWVERUJPU-UHFFFAOYSA-N 161.160 1.646 10 40 ADCB CC(C)[C@@H](O)COc1ccc(N)cc1 238792598 KUFGYTQTDGFTNZ-NSHDSACASA-N 195.262 1.665 10 40 ADCB CC(C)CN1C(=O)CSC1=S 15014991 MNYRSVWIWIEBES-UHFFFAOYSA-N 189.305 1.503 10 40 ADCB in-vitro [N-]=[N+]=NCc1cc(O)cc(O)c1 35975637 IBNWXRMIYMFXNQ-UHFFFAOYSA-N 165.152 1.908 10 40 ADCB CC1(C)[C@@]2(C)CC[C@@]1(C)C(=O)C2=O 100931643 QUDKFIWKJQTMJN-QWRGUYRKSA-N 180.247 1.971 10 40 ADCB C[C@H]1SCCC1=S 201441598 VEAZROFVQBXUOU-SCSAIBSYSA-N 132.253 1.882 10 40 ADCB Cc1noc2c1C(=O)C(=O)C(C)(C)C2 3172201 RZGWONFAZAEZOX-UHFFFAOYSA-N 193.202 1.317 10 40 ADCB Nc1ccc(N2CCCCC2=O)cc1 11920100 XWDUBOSLSYWJTR-UHFFFAOYSA-N 190.246 1.786 10 40 ADCB in-vitro Cc1cc(C)c(O)c(CN)c1 71463555 KJTSIUBJVRETHI-UHFFFAOYSA-N 151.209 1.468 10 40 ADCB COc1cc(O)c(O)cc1OC 13511222 ASYWQJACGNQHIF-UHFFFAOYSA-N 170.164 1.115 10 40 ADCB in-vitro [N-]=[N+]=NCCN1CCCC1 42390439 XDEOCNXROZOGPZ-UHFFFAOYSA-N 140.190 1.393 10 40 ADCB CCc1ccc([C@@H](C)NN)c(O)c1 104563481 NOMUUMPILURUGT-SSDOTTSWSA-N 180.251 1.479 10 40 ADCB CCNC(=O)CCc1ccc(N)cc1 20221050 VNCKMSBCVIVYGY-UHFFFAOYSA-N 192.262 1.338 10 40 ADCB Cc1cc2cc(O)c(O)cc2oc1=O 71404357 AUKPTCDSMZHDDA-UHFFFAOYSA-N 192.170 1.513 10 40 ADCB [N-]=[N+]=NCCCCCCN 12648245 CLQMAUAPICAWGT-UHFFFAOYSA-N 142.206 1.816 10 40 ADCB in-vitro O=C1CCCC[C@@H]2C[C@@H]2C1=O 1767567 ZTPKBBAAWOHZKL-RQJHMYQMSA-N 152.193 1.335 10 40 ADCB [N-]=[N+]=NC[C@H](O)C1CC1 130781037 GSVSQUAQGJOOEJ-YFKPBYRVSA-N 127.147 1.068 10 40 ADCB C[S@](=O)CCCCN=[N+]=[N-] 38522815 SCBWZMZIFFMINE-SNVBAGLBSA-N 161.230 1.455 10 40 ADCB in-vitro C[C@@H](N)c1cc(O)ccc1O 21963798 CIMLGYQRAUWPCM-RXMQYKEDSA-N 153.181 1.118 10 40 ADCB C[C@H](N)c1cc(O)ccc1O 21963803 CIMLGYQRAUWPCM-YFKPBYRVSA-N 153.181 1.118 10 40 ADCB CCOC(=O)Cc1cccc(O)c1O 75598862 JNDUTPCEWJFDAG-UHFFFAOYSA-N 196.202 1.203 10 40 ADCB Cc1cc(O)n(-c2ccc(N)cc2)n1 100723080 DBFGHUSISCXRQA-UHFFFAOYSA-N 189.218 1.469 10 40 ADCB [N-]=[N+]=NCc1csc(=O)[nH]1 82238035 GEASSJLPRNFLQQ-UHFFFAOYSA-N 156.170 1.247 10 40 ADCB CCNc1ccc(O)c(O)c1 71619016 HYUIDAKMNFQPTI-UHFFFAOYSA-N 153.181 1.530 10 40 ADCB Cc1ccc2c(O)nc(O)cc2n1 1776010828 PNLWBPHBACPVQR-UHFFFAOYSA-N 176.175 1.349 10 40 ADCB CC(=O)c1ccc(O)c(CN(C)C)c1 34427764 WAENDPRPZPEBQR-UHFFFAOYSA-N 193.246 1.656 10 40 ADCB Cc1cc(C)c(O)c([C@@H](C)NN)c1 104564564 PIRMIGXJVCNGPW-MRVPVSSYSA-N 180.251 1.533 10 40 ADCB C[C@H](N=[N+]=[N-])C(=O)N1CCCC1 100459285 QORIDZQVZUVVRX-LURJTMIESA-N 168.200 1.308 10 40 ADCB COC(=O)NCc1ccc(N)cc1 21990912 MFQVSXFZFMRDFR-UHFFFAOYSA-N 180.207 1.125 10 40 ADCB in-vitro CN(C)/N=N\c1cccnc1 100374482 IDRFBGHJCGDXRW-KTKRTIGZSA-N 150.185 1.642 10 40 ADCB COC(=O)c1sc2c(c1O)CCC2 96029620 ACANMVQHXWYSRD-UHFFFAOYSA-N 198.243 1.729 10 40 ADCB CC[C@@H](O)CN=[N+]=[N-] 34579143 PBCLPMZFXYPPFZ-SCSAIBSYSA-N 115.136 1.068 10 40 ADCB in-vitro Cc1ccnn1-c1ccc(N)cc1 36928495 KZJSLRBWGWOLKO-UHFFFAOYSA-N 173.219 1.763 10 40 ADCB [N-]=[N+]=NCC(=O)[C@@H]1CCCOC1 217684591 FOEOJEXUDGIDNH-ZCFIWIBFSA-N 169.184 1.292 10 40 ADCB CC1(C)C(=O)C(=O)[C@@H]2CCCC[C@@H]21 1727927 SZQUHNBYDYDHDW-SFYZADRCSA-N 180.247 1.971 10 40 ADCB CNCc1ccc(Cl)cc1O 3851243 FRXUCMVGZWTKPF-UHFFFAOYSA-N 171.627 1.765 10 40 ADCB Nc1ccc(NC2CCOCC2)cc1 36319181 FTXWFTJLCSYUIF-UHFFFAOYSA-N 192.262 1.860 10 40 ADCB in-vitro C[C@@H]1C/C(=C\N=[N+]=[N-])C(=O)O1 5760221 LJGZFBZEVMHKPI-OFWOHVDASA-N 153.141 1.516 10 40 ADCB Nc1ccc(OC2CCOCC2)cc1 12370474 CCIFXNITZHWCRR-UHFFFAOYSA-N 193.246 1.827 10 40 ADCB in-vitro C[C@@H]1C/C(=C/N=[N+]=[N-])C(=O)O1 6437595 LJGZFBZEVMHKPI-YZRPVEKSSA-N 153.141 1.516 10 40 ADCB CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2=O 100004798 VNQXSTWCDUXYEZ-LHLIQPBNSA-N 166.220 1.581 10 40 ADCB biogenic,in-vitro O=C1Nc2ccccc2C1=S 5668659 RJYGMFZSPJFCOM-UHFFFAOYSA-N 163.201 1.357 10 40 ADCB NCc1cc(F)cc(F)c1O 39125666 AFHZHTNEFNRBJQ-UHFFFAOYSA-N 159.135 1.129 10 40 ADCB S=C(c1ccco1)N1CCOCC1 34013 TXKXDMPAKRABEZ-UHFFFAOYSA-N 197.259 1.287 10 40 ADCB CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2=[N+]=[N-] 100167886 SXDZTOIWUJMSIH-LHLIQPBNSA-N 178.235 1.682 10 40 ADCB Cc1c(C=O)ccc(O)c1O 39059351 OSYMDNUEVGSSKZ-UHFFFAOYSA-N 152.149 1.219 10 40 ADCB CN(C)/N=N\c1ccccc1C(N)=O 100374470 BPIUKMIZYGZZRF-QXMHVHEDSA-N 192.222 1.346 10 40 ADCB O=C(C(=O)C(F)(F)F)C(F)(F)F 4265862 ZMIDKLPSOSQFSX-UHFFFAOYSA-N 194.030 1.249 10 40 ADCB CCCC(=O)c1cc(O)c(O)c(O)c1 1676258 KFUVJFWTFJUUSA-UHFFFAOYSA-N 196.202 1.786 10 40 ADCB COC(=O)[C@H](C)Oc1ccc(N)cc1 31896789 ZVSWNRLLGFXPRF-ZETCQYMHSA-N 195.218 1.209 10 40 ADCB CC[C@H](O)CN=[N+]=[N-] 34579142 PBCLPMZFXYPPFZ-BYPYZUCNSA-N 115.136 1.068 10 40 ADCB in-vitro [N-]=[N+]=C1C(=O)[C@@H]2C[C@H]3C[C@@H]1C[C@H]2C3 102962004 CDKYCXBMVDJPOJ-WCTZXXKLSA-N 176.219 1.292 10 40 ADCB C[C@H](N)c1cc(F)ccc1O 36949603 SSNRPTHWRFURQQ-YFKPBYRVSA-N 155.172 1.551 10 40 ADCB COc1ccc(N(C)C)c([N+](=O)[O-])c1 38434881 KSVTUPVNIVTQBR-UHFFFAOYSA-N 196.206 1.669 10 40 ADCB CC1(Oc2ccc(N)cc2)COC1 1857775656 YIAUFNMSQXCVNA-UHFFFAOYSA-N 179.219 1.437 10 40 ADCB Nc1ccc2c(ccn2CCO)c1 36949950 PBXBPYUFLVXOHY-UHFFFAOYSA-N 176.219 1.216 10 40 ADCB in-vitro CO[C@H]1OC(=O)C(Cl)=C1N=[N+]=[N-] 8655204 VMOMRLSTAQQFAS-YFKPBYRVSA-N 189.558 1.276 10 40 ADCB [N-]=[N+]=C1C(=O)[C@@H]2C[C@H]3C[C@H]1C[C@H]2C3 102962011 CDKYCXBMVDJPOJ-OOJXKGFFSA-N 176.219 1.292 10 40 ADCB CO[C@H](CN=[N+]=[N-])C1CC1 217584735 FTQKGKMPGRPRNL-ZCFIWIBFSA-N 141.174 1.722 10 40 ADCB Oc1ccc(F)cc1CNC1CC1 83340549 LZMQUBZZRMIYEK-UHFFFAOYSA-N 181.210 1.783 10 40 ADCB CN(C)CCNCc1ccccc1O 19831492 MKJWJYZYPVDSKG-UHFFFAOYSA-N 194.278 1.043 10 40 ADCB CCOC(=O)N(C)c1ccc(N)cc1 20374335 LEIXYDVFMCKKLG-UHFFFAOYSA-N 194.234 1.862 10 40 ADCB Nc1ccc(N2CCC2)cc1 78675877 UWVKFAPNLNOQOF-UHFFFAOYSA-N 148.209 1.479 10 40 ADCB [N-]=[N+]=NCCCCCO 34539694 DZCFSFWVMHRCHN-UHFFFAOYSA-N 129.163 1.459 10 40 ADCB [N-]=[N+]=NCC(=O)c1cc(O)ccc1O 199749255 ZHJVBNSZKAEBGX-UHFFFAOYSA-N 193.162 1.591 10 40 ADCB O=C1OC[C@@H](c2ccccc2)/C1=C\O 100716857 OESUMQMCVLDSHF-ZKXNXJMVSA-N 190.198 1.769 10 40 ADCB Cc1cc(O)c(CN(C)C)cc1O 1720929 JXACFWGDLRAKNY-UHFFFAOYSA-N 181.235 1.468 10 40 ADCB Cc1ccc(C)n1-c1ccnn1C 888088159 ZRXGKXVZRTYNBJ-UHFFFAOYSA-N 175.235 1.828 10 40 ADCB CC1(C)C(=O)C(=O)c2ccccc21 2025655 XEBYAZZOVDAJAQ-UHFFFAOYSA-N 174.199 1.730 10 40 ADCB CCOCCN=[N+]=[N-] 39244240 UFQQYZYHTUVNDA-UHFFFAOYSA-N 115.136 1.333 10 40 ADCB Nc1ccc(OCCC(=O)O)cc1 36155832 BXZFRAKKWTXCSD-UHFFFAOYSA-N 181.191 1.122 10 40 ADCB in-vitro C[C@@H](N)c1c(O)cccc1F 36949602 OUEGFNFSWXSLJE-RXMQYKEDSA-N 155.172 1.551 10 40 ADCB CCNCc1ccc(N)cc1 11920620 RBBFEQBVGNFDCI-UHFFFAOYSA-N 150.225 1.378 10 40 ADCB CC1(C)O[C@H]2CO[C@@H](CN=[N+]=[N-])[C@@H]2O1 5119194 HOZQMZPMYITMHW-ACZMJKKPSA-N 199.210 1.216 10 40 ADCB C=CCN=[N+]=[N-] 32181558 VYZOFUACMOJPRL-UHFFFAOYSA-N 83.094 1.483 10 40 ADCB [N-]=[N+]=NCC(=O)NC1CCCC1 100673041 XPBLNJSKJHSIFX-UHFFFAOYSA-N 168.200 1.356 10 40 ADCB Nc1ccc(CF)cc1 107262396 GQUYVFDFOHPQSW-UHFFFAOYSA-N 125.146 1.738 10 40 ADCB CC(=O)C(=O)Cc1cccc(F)c1 84446102 FDZRBMGMECOGQC-UHFFFAOYSA-N 180.178 1.526 10 40 ADCB O=C(O)C(=S)Cc1ccccc1 97572 MKEFQJVTBFZDGF-UHFFFAOYSA-N 180.228 1.684 10 40 ADCB C/C=C1/SC(=S)NC1=O 16892172 WERNCCVZMCGANB-NSCUHMNNSA-N 159.235 1.038 10 40 ADCB [N-]=[N+]=NC1(C(=O)O)CCCC1 104054792 IEKXLFLTYMPPPG-UHFFFAOYSA-N 155.157 1.694 10 40 ADCB N#C[C@@H]1Cn2ccc3cccc(c32)C1=O 197951 LINHVPOSFQWOBY-SECBINFHSA-N 196.209 1.977 10 40 ADCB COC(=O)c1scc(C)c1O 34333947 UZMIWZFUPRJXEZ-UHFFFAOYSA-N 172.205 1.549 10 40 ADCB Cc1ccc(-c2cc(N)[nH]n2)n1C 225970750 AOMLGIXCIBPNNC-UHFFFAOYSA-N 176.223 1.306 10 40 ADCB Nc1ccc(N2CC[C@@H](CO)C2)cc1 96526627 PMKZIUSDKOOKMP-SECBINFHSA-N 192.262 1.087 10 40 ADCB Nc1ccc(N2CCC[C@@H](O)C2)cc1 20267236 GFPPPMAWVWTROZ-LLVKDONJSA-N 192.262 1.230 10 40 ADCB CCC(=O)C(=O)c1ccsc1 1857790397 JIWBUMVXJQFORG-UHFFFAOYSA-N 168.217 1.910 10 40 ADCB CC1=NNC(=O)/C1=C\c1ccccc1 104185983 QQUIQTITKVQXSG-YFHOEESVSA-N 186.214 1.576 10 40 ADCB CC(C)CN=[N+]=[N-] 39193489 LPFMIKDVSNKOBW-UHFFFAOYSA-N 99.137 1.953 10 40 ADCB CC(=O)C(=O)Cc1ccc(C)cc1 84444340 RZQCMAQMOAZSNG-UHFFFAOYSA-N 176.215 1.696 10 40 ADCB O=C1c2ccoc2C(=O)c2ccoc21 39117032 LWMMNLNYIIDGAO-UHFFFAOYSA-N 188.138 1.648 10 40 ADCB CN/N=N\c1ccc([N+](=O)[O-])cc1 18192641 BDSNQOSDUXHMCI-UHFFFAOYSA-N 180.167 1.813 10 40 ADCB Cc1nonc1/N=N/c1nonc1C 4460104 QSKCPVURGKOJTB-BQYQJAHWSA-N 194.154 1.485 10 40 ADCB C[C@H](NN)c1cc(Cl)ccc1O 104562316 MOAYYUAHJBGRCY-YFKPBYRVSA-N 186.642 1.570 10 40 ADCB CCCNC(=O)c1ccsc1N 16957773 WXVDMOPXBLTBND-UHFFFAOYSA-N 184.264 1.470 10 40 ADCB CCOC(=O)Cc1ccc(O)c(O)c1 21300292 NFAJGEBLQZWGAF-UHFFFAOYSA-N 196.202 1.203 10 40 ADCB CSc1ncc(N)s1 32914948 OCQRNFCYOLVQSW-UHFFFAOYSA-N 146.240 1.447 10 40 ADCB [N-]=[N+]=N[C@@H]1CCC[C@H]1O 34139949 HUHPZGBAWPMUCZ-RFZPGFLSSA-N 127.147 1.210 10 40 ADCB in-vitro CC(C)C[C@H](O)CN=[N+]=[N-] 217584542 MMNCDXDUXCHRGI-LURJTMIESA-N 143.190 1.704 10 40 ADCB c1c2c(cc3c1OCO3)CC2 3848181 ROMJQMNMWWVTMS-UHFFFAOYSA-N 148.161 1.514 10 40 ADCB COc1ccc(N(C)C)cc1CN 83964231 QKKITUHRVBAKIN-UHFFFAOYSA-N 180.251 1.220 10 40 ADCB CC(=O)Cc1ccc(N)cc1 2579044 BCBCQECJIGMFJF-UHFFFAOYSA-N 149.193 1.400 10 40 ADCB CC[C@H](NN)c1ccc(O)c(O)c1 104557783 OBJKQCIMGUIGBZ-ZETCQYMHSA-N 182.223 1.012 10 40 ADCB CC1(C)O[C@H]2OCC[C@H](N=[N+]=[N-])[C@H]2O1 5495864 NBLSLMSVDILREX-RRKCRQDMSA-N 199.210 1.563 10 40 ADCB O=C1CC(=O)c2c1cccc2[N+](=O)[O-] 100385907 GIJFSQFSAXUVLD-UHFFFAOYSA-N 191.142 1.364 10 40 ADCB Nc1ccc(-[n+]2ccccc2)cc1 90598883 HXFVDMRNUKGSFX-UHFFFAOYSA-N 171.223 1.546 10 40 ADCB in-vitro [N-]=[N+]=NCc1ccn2ncnc2c1 219059550 TWXYYBJNHBGRBB-UHFFFAOYSA-N 174.167 1.540 10 40 ADCB Nc1cc2ccccc2c(O)c1O 1599710 AWYGNCJFNAYWMV-UHFFFAOYSA-N 175.187 1.833 10 40 ADCB CC(C)C(=O)C(=O)C(C)C 1602518 BANWXFSXYBCSAT-UHFFFAOYSA-N 142.198 1.437 10 40 ADCB COC(=O)CCCN=[N+]=[N-] 39420049 DPCLJBYTRUAAHH-UHFFFAOYSA-N 143.146 1.250 10 40 ADCB in-vitro CN(C)c1ccc(/C=C/C(N)=O)cc1 37389771 OQIKSHKHQRDGMI-VMPITWQZSA-N 190.246 1.251 10 40 ADCB Cc1ccc(C=S)cn1 64220309 YMLMXEJAKFKCRC-UHFFFAOYSA-N 137.207 1.738 10 40 ADCB CO[C@H](C)CN=[N+]=[N-] 167288900 NBIOWQIQQAUXFO-SCSAIBSYSA-N 115.136 1.332 10 40 ADCB CN1CCO[C@@H]1c1ccccc1O 59942366 VOYYOKKUZFMQPX-SNVBAGLBSA-N 179.219 1.353 10 40 ADCB COc1cccc(CN(C)C)c1O 4675124 FZAPLLYZENBAPY-UHFFFAOYSA-N 181.235 1.462 10 40 ADCB biogenic [N-]=[N+]=N[C@H]1CO[C@@H]2[C@@H](N=[N+]=[N-])CO[C@H]12 35572481 VWLQAMUFRAITOR-UNTFVMJOSA-N 196.170 1.142 10 40 ADCB N[C@@H](c1ccccc1O)C(F)(F)F 66352304 CAJCNRNFQRHXOB-ZETCQYMHSA-N 191.152 1.954 10 40 ADCB CNCc1cc([N+](=O)[O-])ccc1O 1644058 GBBPFSWFIBWIHC-UHFFFAOYSA-N 182.179 1.020 10 40 ADCB CC(C)NCc1ccccc1O 5522555 UMWPQXUPRBDXJM-UHFFFAOYSA-N 165.236 1.890 10 40 ADCB CC[C@H](C)N1C(=O)CSC1=S 11692208 MXHQWZMSUCHFJN-YFKPBYRVSA-N 189.305 1.645 10 40 ADCB CN(C)c1cc(Cl)cc2nonc12 35323615 HHRZSEKZCRFSLY-UHFFFAOYSA-N 197.625 1.942 10 40 ADCB CC1(C)C(=O)C(=O)[C@H]2CCCC[C@H]21 1727926 SZQUHNBYDYDHDW-JGVFFNPUSA-N 180.247 1.971 10 40 ADCB Oc1cc2c(cc1O)CNCCC2 22057766 YEFIHKAKNXLNLZ-UHFFFAOYSA-N 179.219 1.134 10 40 ADCB in-vitro Nc1ccc(OCCF)cc1 34450122 MLFLCOQJVCANJG-UHFFFAOYSA-N 155.172 1.617 10 40 ADCB CC1(C)[C@]2(C)CC[C@]1(C)C(=O)C2=O 100931641 QUDKFIWKJQTMJN-GHMZBOCLSA-N 180.247 1.971 10 40 ADCB O=C1C[C@@H]2CCCC[C@@H]2CC1=O 100490266 XPTOEZHFSNIFGD-OCAPTIKFSA-N 166.220 1.725 10 40 ADCB [N-]=[N+]=CC(=O)c1ccc([N+](=O)[O-])cc1 4726477 WGTLDEVOBZFRHV-UHFFFAOYSA-N 191.146 1.078 10 40 ADCB [N-]=[N+]=C1N=Nc2ccccc21 5464544 RYBYJYCHRVMIDT-UHFFFAOYSA-N 144.137 1.760 10 40 ADCB COC(=O)c1[nH]c2c(c1C)CCCC2 138823147 AFVQTXOEJYKYOL-UHFFFAOYSA-N 193.246 1.989 10 40 ADCB NC(=O)/N=N\c1ccccc1 104256198 VINUDYBFITYSGJ-KTKRTIGZSA-N 149.153 1.849 10 40 ADCB Oc1ccc(/N=N/c2nnc[nH]2)cc1 6996098 VJTVEYKOCUOSIO-ACCUITESSA-N 189.178 1.926 10 40 ADCB CN(C)/N=N\c1ccc(C(N)=O)cc1 100374413 NRVPCDAKWQWYRU-QXMHVHEDSA-N 192.222 1.346 10 40 ADCB CCN1CCC[C@@](O)(CN=[N+]=[N-])C1 217584108 MWFDPNMTGJRQAY-MRVPVSSYSA-N 184.243 1.144 10 40 ADCB C[C@@H](NN)c1ccc(N(C)C)cc1 37902553 ZRBKEBUTQDZXTP-MRVPVSSYSA-N 179.267 1.277 10 40 ADCB CC1(C)[C@H]2CC[C@@]1(CF)C(=O)C2=O 252499789 SEIHOBHVKIZAHP-QUBYGPBYSA-N 184.210 1.530 10 40 ADCB [N-]=[N+]=CC(=O)c1cccc([N+](=O)[O-])c1 16399758 JRWXMJHJLYBCFI-UHFFFAOYSA-N 191.146 1.078 10 40 ADCB CN=[N+]([O-])c1ccccc1 104091087 WZUUREPJOMDIGV-UHFFFAOYSA-N 136.154 1.910 10 40 ADCB Cc1ccc(O)c(CN)c1 40467017 WIHBICITCXSMDU-UHFFFAOYSA-N 137.182 1.159 10 40 ADCB in-vitro [N-]=[N+]=NC[C@@H]1CCCN1 90366950 LALQVQUNUJNEST-YFKPBYRVSA-N 126.163 1.049 10 40 ADCB Nc1sccc1C(=O)O 6062887 OHMLBZKIUZTEOC-UHFFFAOYSA-N 143.167 1.029 10 40 ADCB CO[C@@H](C)CN=[N+]=[N-] 167288810 NBIOWQIQQAUXFO-BYPYZUCNSA-N 115.136 1.332 10 40 ADCB [N-]=[N+]=NCCn1cccn1 42416075 IYZZZXHWTZPJAM-UHFFFAOYSA-N 137.146 1.193 10 40 ADCB O=Cc1cnc2c(O)c(O)ccc2c1 685937631 MHFXTNBZNBAXMU-UHFFFAOYSA-N 189.170 1.459 10 40 ADCB CCN1CCC(O)(CN=[N+]=[N-])CC1 217584955 DVWSVNIWMLQKGN-UHFFFAOYSA-N 184.243 1.144 10 40 ADCB Cc1cc(=O)[nH]n1-c1ccc(N)cc1 409810 NKCTXWJKFFORDT-UHFFFAOYSA-N 189.218 1.056 10 40 ADCB [N-]=[N+]=NCC1CCNCC1 34071719 IGHVGDCSIUTUFP-UHFFFAOYSA-N 140.190 1.296 10 40 ADCB NNCc1cc(Cl)ccc1O 83251920 LXQNFFMPPLFBSS-UHFFFAOYSA-N 172.615 1.009 10 40 ADCB NC(=S)CCc1ccc(N)cc1 107534549 QHKFHYSRTXNIBO-UHFFFAOYSA-N 180.276 1.488 10 40 ADCB CN(C)/N=N\c1ccc(C(=O)O)cc1 17025179 GUAZPUYTLMUTMA-KHPPLWFESA-N 193.206 1.945 10 40 ADCB O=C(O)CCc1cccc(O)c1O 901909 QZDSXQJWBGMRLU-UHFFFAOYSA-N 182.175 1.115 10 40 ADCB in-vitro,metabolite Cc1c(/N=N\N(C)C)cc[n+]([O-])c1C 104188625 FZLNNOSUGLWXDB-KHPPLWFESA-N 194.238 1.497 10 40 ADCB CN(C)Cc1c(O)ccc2[nH]ccc12 8991510 SGHQUFHHAZYDEZ-UHFFFAOYSA-N 190.246 1.935 10 40 ADCB Cc1cccc([C@H](C)N)c1O 34349796 ASHASMPKPHWKEJ-ZETCQYMHSA-N 151.209 1.720 10 40 ADCB Cc1ncc([N+](=O)[O-])n1CCN=[N+]=[N-] 3954516 ZOHNJAQYCPKISP-UHFFFAOYSA-N 196.170 1.410 10 40 ADCB in-vitro [N-]=[N+]=NCCCC(=O)O 32603235 WAGMYTXJRVPMGW-UHFFFAOYSA-N 129.119 1.162 10 40 ADCB in-vitro CC(C)NC(=O)[C@H](C)N=[N+]=[N-] 100459997 CKTSUMVBXUGSGD-YFKPBYRVSA-N 156.189 1.210 10 40 ADCB in-vitro COc1ccc(N2CCC(=O)C2)cc1 34260445 ZULKOUSIUHKMAZ-UHFFFAOYSA-N 191.230 1.474 10 40 ADCB CCCOC(=O)c1cccc(O)c1O 97096745 QZHONAXLUWHXNE-UHFFFAOYSA-N 196.202 1.665 10 40 ADCB CCN(C)c1ccc(CN)cc1F 37079104 QFQVGHFXTPKHSC-UHFFFAOYSA-N 182.242 1.741 10 40 ADCB in-vitro Nc1ccc(CCCCO)cc1 34426677 JPOVFJVXRISZEE-UHFFFAOYSA-N 165.236 1.584 10 40 ADCB in-vitro O=C1CCCN1Cc1ccccc1O 395945 QRONVUHZUKVZNC-UHFFFAOYSA-N 191.230 1.515 10 40 ADCB COCCNCc1ccccc1O 4700638 MCHMWGAFSLPFLR-UHFFFAOYSA-N 181.235 1.128 10 40 ADCB O=C1C[C@@H]2CCCC[C@H]2CC1=O 1683884 XPTOEZHFSNIFGD-YUMQZZPRSA-N 166.220 1.725 10 40 ADCB CCN(CC)C(=O)CN=[N+]=[N-] 100459281 BMCRHKVBHVONKT-UHFFFAOYSA-N 156.189 1.165 10 40 ADCB in-vitro [N-]=[N+]=N[C@H](C(N)=O)c1ccc(F)cc1 100613067 LXKXXGYSFCHZKA-ZETCQYMHSA-N 194.169 1.662 10 40 ADCB in-vitro N[C@H](c1ccccc1O)C(F)(F)F 66352306 CAJCNRNFQRHXOB-SSDOTTSWSA-N 191.152 1.954 10 40 ADCB Cc1cc(O)c(O)cc1C(=O)O 4825653 HJNPGECUHKHNGG-UHFFFAOYSA-N 168.148 1.104 10 40 ADCB [N-]=[N+]=NCCCCCCO 34617665 WHYHCPIPOSTZRU-UHFFFAOYSA-N 143.190 1.849 10 40 ADCB in-vitro NCCCSc1nccs1 39341432 XTATWIACDWQSJY-UHFFFAOYSA-N 174.294 1.584 10 40 ADCB in-vitro [N-]=[N+]=N[C@H]1CCOC1 82456101 AHFRAHLUYUUOBA-BYPYZUCNSA-N 113.120 1.086 10 40 ADCB [N-]=[N+]=NCC(=O)N1CCCCC1 100459456 VLKMRAIOOAUYJW-UHFFFAOYSA-N 168.200 1.309 10 40 ADCB CN(C)/N=N/c1ccccc1C(N)=O 17886355 BPIUKMIZYGZZRF-VAWYXSNFSA-N 192.222 1.346 10 40 ADCB Cc1cc(CN)ccc1N(C)C 37733163 WRFAZAPQJCGFFK-UHFFFAOYSA-N 164.252 1.520 10 40 ADCB in-vitro Cc1nc(Cc2ccc(N)cc2)no1 82530195 HXDYZLOZXNSWTB-UHFFFAOYSA-N 189.218 1.551 10 40 ADCB Oc1cc2nccnc2cc1O 6524906 AYDVUWHDCUBKNN-UHFFFAOYSA-N 162.148 1.041 10 40 ADCB COc1ccc(C(=O)C(C)=O)cc1 33952505 YOJWSQBCJZWMIR-UHFFFAOYSA-N 178.187 1.467 10 40 ADCB in-vitro Cc1c(C(=O)O)ccc(O)c1O 38865122 ZDTVOKFHNGKTNZ-UHFFFAOYSA-N 168.148 1.104 10 40 ADCB in-vitro [N-]=[N+]=NCCC1OCCO1 65734470 HZXUTNVEYFYDNO-UHFFFAOYSA-N 143.146 1.060 10 40 ADCB in-vitro COc1ccc(N(C)CCCN)cc1 6681937 SWAHHPHRIXRSOJ-UHFFFAOYSA-N 194.278 1.480 10 40 ADCB CC1=NCCc2cc(O)c(O)cc21 2037639 DWHSGRLKLUGKOU-UHFFFAOYSA-N 177.203 1.463 10 40 ADCB endogenous,in-man Cc1ccc(O)c2c1[C@H](C)C[C@@H]2NN 19390951 GWCIECPTRZCKJT-SFYZADRCSA-N 192.262 1.712 10 40 ADCB C[n+]1cccc2c1-c1ccccc1C2=O 1584668 GIBSYXDPBQQHNK-UHFFFAOYSA-N 196.229 1.723 10 40 ADCB CO[C@@H](CN=[N+]=[N-])C1CC1 217584663 FTQKGKMPGRPRNL-LURJTMIESA-N 141.174 1.722 10 40 ADCB Nc1ccc(O[C@@H]2CCOC2)cc1 68577236 KYHZUDAETBCVKW-SNVBAGLBSA-N 179.219 1.437 10 40 ADCB in-vitro C[C@@H](NN)c1cc(F)cc(F)c1O 104572346 DMZHDHPWIYQYCT-SCSAIBSYSA-N 188.177 1.195 10 40 ADCB CC[N+]1=C(C)c2cccn2CC1 497400 AUYVYHOFNVMANQ-UHFFFAOYSA-N 163.244 1.343 10 40 ADCB CN1CCC(=S)CC1 228976694 LQHJNHNPVKZLPZ-UHFFFAOYSA-N 129.228 1.082 10 40 ADCB CCOC(=O)CCCN=[N+]=[N-] 39217096 ZPQNOPCJUCMNTL-UHFFFAOYSA-N 157.173 1.640 10 40 ADCB in-vitro N[C@@H]1CCCc2cccc(O)c21 107159996 QJJHFTLFTHWCCP-MRVPVSSYSA-N 163.220 1.728 10 40 ADCB O=C1CC(=O)c2ccc(F)cc2C1=O 199458585 PHEGJJPEQQTIKU-UHFFFAOYSA-N 192.145 1.164 10 40 ADCB C[C@@H]1Cc2cc(O)c(O)cc2C=[N+]1C 2029133 KQOMFUNHSRFDAV-SSDOTTSWSA-O 192.238 1.104 10 40 ADCB [N-]=[N+]=NCC(=O)c1nccs1 199749427 DUZKBURZAMXXLP-UHFFFAOYSA-N 168.181 1.636 10 40 ADCB CC[C@@H](NN)c1cc(F)ccc1O 104572229 WUTQBXVBOFCYBH-MRVPVSSYSA-N 184.214 1.446 10 40 ADCB O=C(O)CCCc1cccc(O)c1O 200823262 QQRBCHYOXNWMKN-UHFFFAOYSA-N 196.202 1.505 10 40 ADCB COC(=O)c1cc(O)c(O)c(F)c1 224797323 WSVCAHMJHGERKT-UHFFFAOYSA-N 186.138 1.024 10 40 ADCB COc1ccc2c(c1O)CNCC2 3847317 ZRILVGJRAWMJFE-UHFFFAOYSA-N 179.219 1.047 10 40 ADCB CC[C@@H](Cc1ccc(N)cc1)C(=O)O 59356381 FUKUXANCTILXJK-VIFPVBQESA-N 193.246 1.922 10 40 ADCB in-vitro C[C@H]1Cc2cc(O)c(O)cc2C=[N+]1C 1665745 KQOMFUNHSRFDAV-ZETCQYMHSA-O 192.238 1.104 10 40 ADCB CCNCc1cc(N)ccc1O 22058724 CHECSLQUJPKGOB-UHFFFAOYSA-N 166.224 1.084 10 40 ADCB in-vitro CCCC1=[N+](C)CCn2cccc21 249629 GLKHHEULOHSGSK-UHFFFAOYSA-N 177.271 1.733 10 40 ADCB Nc1sccc1C(=O)C1CC1 75491367 UXGCJKNLOSFLFS-UHFFFAOYSA-N 167.233 1.923 10 40 ADCB [N-]=[N+]=NCCCCN 5113192 LFMZGBHJJNIRKH-UHFFFAOYSA-N 114.152 1.036 10 40 ADCB CN(C)/N=N/c1ccc(NC=O)cc1 18010728 JYMLVQVXQJFHRZ-VAWYXSNFSA-N 192.222 1.815 10 40 ADCB COc1ccc(N2CC[C@H](N)C2)cc1 20441292 HTDZJOUNRTUAKE-VIFPVBQESA-N 192.262 1.233 10 40 ADCB CCN(C)c1ccc(N)cc1 20374539 FBQOVLVRZVJLDE-UHFFFAOYSA-N 150.225 1.725 10 40 ADCB Cc1cc(O)c([C@H](C)NN)cc1C 104567811 ALXYXZLBPFHJOT-QMMMGPOBSA-N 180.251 1.533 10 40 ADCB COCCNc1ccc(N)cc1 33606249 XCJRRZLPXALCIP-UHFFFAOYSA-N 166.224 1.327 10 40 ADCB C[C@@H](N)c1cc(F)ccc1O 36949604 SSNRPTHWRFURQQ-RXMQYKEDSA-N 155.172 1.551 10 40 ADCB CC[C@H](CN=[N+]=[N-])OC 200025244 WWYLZTWZBPQPCZ-RXMQYKEDSA-N 129.163 1.722 10 40 ADCB [N-]=[N+]=NS(=O)(=O)c1ccccc1 32224632 XMRSVLCCIJUKDQ-UHFFFAOYSA-N 183.192 1.686 10 40 ADCB in-vitro O=C(O)[C@H]1Cc2cc3c(cc21)OCO3 3848152 PBDXEKVJUSPQKS-ZETCQYMHSA-N 192.170 1.140 10 40 ADCB [N-]=[N+]=NCCCN1CCCC1 42415732 LCMFZELIFNFHDZ-UHFFFAOYSA-N 154.217 1.783 10 40 ADCB in-vitro COCCn1ccc2cc(N)ccc21 34978299 HLKNJNODTDYLSV-UHFFFAOYSA-N 190.246 1.870 10 40 ADCB in-vitro COC(=O)Nc1ccc(N)cc1 2243618 UFDGMXHPQNDESO-UHFFFAOYSA-N 166.180 1.447 10 40 ADCB [N-]=[N+]=CC(=O)c1ccccc1 4536622 ZSTBZBURMWJKSQ-UHFFFAOYSA-N 146.149 1.170 10 40 ADCB Cc1cc(F)cc(CN(C)C)c1O 2540324 CJGSNPCDEYCMDA-UHFFFAOYSA-N 183.226 1.901 10 40 ADCB Nc1ccc(O[C@@H]2CCNC2)cc1 95635186 FIKRXRPCCFWVCV-SNVBAGLBSA-N 178.235 1.010 10 40 ADCB CN[C@H](C)c1ccccc1O 20281362 HESBWQJEYVZCMC-SSDOTTSWSA-N 151.209 1.673 10 40 ADCB CCNCc1cc(C(=O)O)ccc1O 96530257 UNDGJHJWIQFZCW-UHFFFAOYSA-N 195.218 1.200 10 40 ADCB O=C1C(=O)[C@@H]2CC[C@@H]1c1ccccc12 101047638 DSDLMLZIMHBXQJ-NXEZZACHSA-N 186.210 1.799 10 40 ADCB Nc1ccc(OC[C@H]2CO2)cc1 20357552 ALBWDNPLQOJPCK-VIFPVBQESA-N 165.192 1.046 10 40 ADCB CC[C@H](Cc1ccc(N)cc1)C(=O)O 59356383 FUKUXANCTILXJK-SECBINFHSA-N 193.246 1.922 10 40 ADCB in-vitro COc1ccc(N(C)C)c(N)c1 22610962 YEGNBGWUKGEOAJ-UHFFFAOYSA-N 166.224 1.343 10 40 ADCB [N-]=[N+]=NCc1cc(=O)c(O)co1 6925612 JXQDOCGFKWWJKP-UHFFFAOYSA-N 167.124 1.156 10 40 ADCB Cn1cc(CN=[N+]=[N-])cn1 42390470 UHRPGVATWKRVNJ-UHFFFAOYSA-N 137.146 1.230 10 40 ADCB in-vitro COCCCN=[N+]=[N-] 42390312 BDTAOZDLJWEHSP-UHFFFAOYSA-N 115.136 1.333 10 40 ADCB O=C1c2ccccc2C(=O)c2[nH]cnc21 1653222 ABVGDXLCJRFCOD-UHFFFAOYSA-N 198.181 1.185 10 40 ADCB CC1(C)O[C@H]2CO[C@H](CN=[N+]=[N-])[C@@H]2O1 5119192 HOZQMZPMYITMHW-VQVTYTSYSA-N 199.210 1.216 10 40 ADCB Cc1cccc([C@@H](N)CC(=O)O)c1O 44197153 YYHMTKAWAGRLSM-QMMMGPOBSA-N 195.218 1.175 10 40 ADCB CN(C)/N=N\c1ccc(NC=O)cc1 104193274 JYMLVQVXQJFHRZ-QXMHVHEDSA-N 192.222 1.815 10 40 ADCB O=C1CCN(/N=N/c2ccccc2)N1 100324813 RLKVZCXQKRXZFM-ZRDIBKRKSA-N 190.206 1.422 10 40 ADCB Cc1ccc([C@@H](C)NN)c(O)c1 104569077 YQKDNVILTGOVEW-SSDOTTSWSA-N 166.224 1.225 10 40 ADCB NCc1c(O)ccc2c1CCCC2 71373515 AXQHSQFIBBLDJZ-UHFFFAOYSA-N 177.247 1.730 10 40 ADCB in-vitro CC1=NNC(=O)/C1=C/c1ccccc1 17058652 QQUIQTITKVQXSG-JXMROGBWSA-N 186.214 1.576 10 40 ADCB [N-]=[N+]=NCC(=O)NCc1ccccc1 100459830 IBJSSQSSMGVSGR-UHFFFAOYSA-N 190.206 1.613 10 40 ADCB in-vitro Cc1cc(O)c(O)cc1O 2004396 QKGQHTCUNGPCIA-UHFFFAOYSA-N 140.138 1.112 10 40 ADCB in-vitro Nc1ccc(N2CCCNC2=O)cc1 19727520 HLTPJQXCNWNFFI-UHFFFAOYSA-N 191.234 1.189 10 40 ADCB [N-]=[N+]=N[C@@H]1COCC1(F)F 1857783752 CDMNZKWBRWDYOG-GSVOUGTGSA-N 149.100 1.331 10 40 ADCB COC/C=C/c1ccc(O)c(O)c1 49601777 QRYSMWVPJDAMGZ-NSCUHMNNSA-N 180.203 1.757 10 40 ADCB biogenic,in-vitro CC(C)NC(=O)Cc1ccc(N)cc1 12480245 GUKTXWPNNUNUOJ-UHFFFAOYSA-N 192.262 1.336 10 40 ADCB in-vitro [N-]=[N+]=N[C@@H]1CCOC1 82456100 AHFRAHLUYUUOBA-SCSAIBSYSA-N 113.120 1.086 10 40 ADCB CC1(C)NCCc2cc(O)c(O)cc21 14722970 IBDAFHGSTAPEBA-UHFFFAOYSA-N 193.246 1.479 10 40 ADCB biogenic,in-vitro COC(Cc1ccc(N)cc1)OC 35635964 VMTBZWCYAQYHBL-UHFFFAOYSA-N 181.235 1.430 10 40 ADCB in-vitro O=C(O)/C=C\c1ccc(O)c(O)c1 4482687 QAIPRVGONGVQAS-RQOWECAXSA-N 180.159 1.196 10 40 ADCB endogenous,in-man Oc1ccc([C@@H]2CCNC2)cc1O 71482723 CAAHVVMNMWDZNQ-MRVPVSSYSA-N 179.219 1.175 10 40 ADCB CC(=O)c1cc(O)c(O)c(O)c1 2009969 IBKQQKPQRYUGBJ-UHFFFAOYSA-N 168.148 1.006 10 40 ADCB CO[C@]1(C)C=C[C@@](C)(OC)O1 5764269 MYPFDGJQUXKSFK-YUMQZZPRSA-N 158.197 1.298 10 40 ADCB CCC(=O)C(=O)[C@H]1CCCCC1=O 104202088 LPSZJTMNVYRZLZ-ZETCQYMHSA-N 182.219 1.294 10 40 ADCB CCC(=O)C(=O)[C@@H]1CCCCC1=O 2041569 LPSZJTMNVYRZLZ-SSDOTTSWSA-N 182.219 1.294 10 40 ADCB C[C@H](N)c1ccc(F)cc1O 62744658 UOYQFEYBPZGEAZ-YFKPBYRVSA-N 155.172 1.551 10 40 ADCB in-vitro CC(=O)C(=O)Cc1ccc(F)cc1 84446100 NRXWVKWTGXTHSS-UHFFFAOYSA-N 180.178 1.526 10 40 ADCB [N-]=[N+]=NC[C@H]1CCCOC1 575457816 ALXRLWDZBWIMOP-ZCFIWIBFSA-N 141.174 1.723 10 40 ADCB [N-]=[N+]=NCCO[C@@H]1CCCCO1 42391445 YAUCTOALORWJCV-SSDOTTSWSA-N 171.200 1.840 10 40 ADCB [N-]=[N+]=NCc1ccc(C=O)o1 85395077 WIYJKZWJJKNXAI-UHFFFAOYSA-N 151.125 1.902 10 40 ADCB COc1ccc(N(C)C)cc1[N+](=O)[O-] 202889332 HADXGOYZAMVEGY-UHFFFAOYSA-N 196.206 1.669 10 40 ADCB Cc1cc(N(C)C)ccc1CN 50581542 NLAIHUYQKSZKKN-UHFFFAOYSA-N 164.252 1.520 10 40 ADCB in-vitro COCCCOc1ccc(N)cc1 14630125 SXCYAPQCVXWDLG-UHFFFAOYSA-N 181.235 1.684 10 40 ADCB CCO/C(C)=C1\C(=O)N(C)N=C1C 16681935 FTASTZXJZZISHS-FPLPWBNLSA-N 182.223 1.145 10 40 ADCB C[C@H](N)c1c(O)cccc1F 36949601 OUEGFNFSWXSLJE-YFKPBYRVSA-N 155.172 1.551 10 40 ADCB Oc1ccc([C@H]2CCNC2)cc1O 71482725 CAAHVVMNMWDZNQ-QMMMGPOBSA-N 179.219 1.175 10 40 ADCB CSc1ncc(C=O)s1 39063395 ZCTRZOGRFFKGSJ-UHFFFAOYSA-N 159.235 1.678 10 40 ADCB CC(C)(C)OC(=O)CN=[N+]=[N-] 100487190 OUEOSPDVAWGMKX-UHFFFAOYSA-N 157.173 1.638 10 40 ADCB in-vitro Cc1cnc(O)n1-c1ccc(N)cc1 108267945 SKOGZOYUUDQNLK-UHFFFAOYSA-N 189.218 1.469 10 40 ADCB O=C1CCCC[C@H]2C[C@@H]2C1=O 1767570 ZTPKBBAAWOHZKL-BQBZGAKWSA-N 152.193 1.335 10 40 ADCB O=Cc1ccc(F)c(O)c1O 39125648 PYHLVOZUPKBSNK-UHFFFAOYSA-N 156.112 1.049 10 40 ADCB [N-]=[N+]=C1C(=O)C2C[C@@H]3CC1C[C@@H](C2)C3 102933581 AELLTOPYBRVUAP-MSIFESELSA-N 190.246 1.682 10 40 ADCB [N-]=[N+]=NCCN=[N+]=[N-] 5178766 FEJUFSSWIQWAOC-UHFFFAOYSA-N 112.096 1.607 10 40 ADCB in-vitro O=C1CSC(=S)N1C1CC1 1560664 PMLQWOAKIIYLMU-UHFFFAOYSA-N 173.262 1.009 10 40 ADCB CCCCCC(=O)C(C)=O 1683674 XCBBNTFYSLADTO-UHFFFAOYSA-N 142.198 1.725 10 40 ADCB endogenous,in-man CCCC(=O)C(=O)CCC 1602517 XYZAPOXYXNIBEU-UHFFFAOYSA-N 142.198 1.725 10 40 ADCB COc1cccc(O)c1[C@H](C)N 34334223 RAUUSAQUBYOICH-LURJTMIESA-N 167.208 1.421 10 40 ADCB CC1(C)O[C@H]2[C@@H](N=[N+]=[N-])CCO[C@@H]2O1 5495865 NBLSLMSVDILREX-LYFYHCNISA-N 199.210 1.563 10 40 ADCB CC(C)OC(=O)c1ccc(O)c(O)c1 95590818 LGFUKKJQWVKLJZ-UHFFFAOYSA-N 196.202 1.663 10 40 ADCB in-vitro Nc1ccc(Oc2ccncn2)cc1 39090311 RGMQFHNZMUTILR-UHFFFAOYSA-N 187.202 1.851 10 40 ADCB CN(C)c1ccc(CN)cc1F 11757292 JROHGZOXNDFQCX-UHFFFAOYSA-N 168.215 1.350 10 40 ADCB in-vitro Nc1ccc(OCCCCO)cc1 39645351 LIHAMVBUNFGEAW-UHFFFAOYSA-N 181.235 1.420 10 40 ADCB [N-]=[N+]=NS(=O)(=O)c1cccnc1 32602802 UQOLEKZLCRBTMR-UHFFFAOYSA-N 184.180 1.081 10 40 ADCB in-vitro COc1ccc(N(C)CC(=O)O)cc1 49811446 ZMYGFRULJPLXJF-UHFFFAOYSA-N 195.218 1.216 10 40 ADCB COC(=O)N(C)c1ccc(N)cc1 20374327 ZKGGELKXEUSJSA-UHFFFAOYSA-N 180.207 1.471 10 40 ADCB in-vitro CC[C@H](N)c1ccccc1O 22142789 SJYRIEHMQRIBEN-QMMMGPOBSA-N 151.209 1.802 10 40 ADCB in-vitro Cc1cc(O)c(O)c([N+](=O)[O-])c1 1583314 MQGZDMVKFBSAQP-UHFFFAOYSA-N 169.136 1.314 10 40 ADCB CC[C@H](NN)c1ccccc1O 19384598 RSGIXYBZMKVMEU-QMMMGPOBSA-N 166.224 1.307 10 40 ADCB Nc1ccc(NC[C@@H]2CCCO2)cc1 5544084 WPYPITRUPFKTLT-NSHDSACASA-N 192.262 1.860 10 40 ADCB Cc1nnc(CN=[N+]=[N-])o1 42390462 XGPQPZBCPCGWFQ-UHFFFAOYSA-N 139.118 1.188 10 40 ADCB in-vitro O=C1CCC(=O)c2c(O)ccc(O)c21 17111188 HQFIIOPDBQMRIE-UHFFFAOYSA-N 192.170 1.257 10 40 ADCB in-vitro CC(=O)C(=O)Cc1ccccc1F 84446099 PUBNINDORIOHHU-UHFFFAOYSA-N 180.178 1.526 10 40 ADCB COC[C@H](C)Oc1ccc(N)cc1 6678013 WIMLZWMDNHDUKB-QMMMGPOBSA-N 181.235 1.683 10 40 ADCB in-vitro C[C@H](Oc1ccc(N)cc1)C(=O)O 8702164 VJYRXSCKENWETD-LURJTMIESA-N 181.191 1.121 10 40 ADCB NC(=S)Cc1ccc(N)cc1 83119193 WVGPISGPROQYCT-UHFFFAOYSA-N 166.249 1.097 10 40 ADCB O=C(O)[C@@H]1Cc2cc3c(cc21)OCO3 3848150 PBDXEKVJUSPQKS-SSDOTTSWSA-N 192.170 1.140 10 40 ADCB Cc1ccc(C(=O)O)c(O)c1O 2038230 UWYHEGBHZPUZEE-UHFFFAOYSA-N 168.148 1.104 10 40 ADCB O=C1c2ccccc2-c2nnc(O)cc21 33884587 LECUEVGPHXYPCK-UHFFFAOYSA-N 198.181 1.394 10 40 ADCB [N-]=[N+]=NC1CC1 39241673 ICJCDQBFQWMLJL-UHFFFAOYSA-N 83.094 1.459 10 40 ADCB CN(C)/N=N/c1cccnc1 16926080 IDRFBGHJCGDXRW-MDZDMXLPSA-N 150.185 1.642 10 40 ADCB COc1cc(C)cc(CN(C)C)c1O 8729814 IEPASJZYYJFCDB-UHFFFAOYSA-N 195.262 1.771 10 40 ADCB in-vitro CC(C)(CC(=O)O)N=[N+]=[N-] 94986130 HGBYXYUFWAJPSP-UHFFFAOYSA-N 143.146 1.550 10 40 ADCB COc1cccc(CNC2CC2)c1O 21953578 FWYDZVZJVLFAPM-UHFFFAOYSA-N 193.246 1.653 10 40 ADCB CS(=O)(=O)/N=N/c1ccccc1 34288273 NCRNGYZMGWHUHU-CMDGGOBGSA-N 184.220 1.730 10 40 ADCB NCc1ccc2cccnc2c1O 39383451 RRWSVNZDDVMIFS-UHFFFAOYSA-N 174.203 1.399 10 40 ADCB CCc1ccc(O)c([C@H](C)NN)c1 104556431 HOEFDORMHGAGBK-ZETCQYMHSA-N 180.251 1.479 10 40 ADCB Oc1ccsc1 100048552 HERSKCAGZCXYMC-UHFFFAOYSA-N 100.142 1.454 10 40 ADCB in-vitro [N-]=[N+]=NCC(F)F 42390307 POGMHHQMPXTJHL-UHFFFAOYSA-N 107.063 1.562 10 40 ADCB COc1ccc(N2CC[C@@H](N)C2)cc1 20441288 HTDZJOUNRTUAKE-SECBINFHSA-N 192.262 1.233 10 40 ADCB [N-]=[N+]=NCC1(O)CCCC1 83587391 YXZQHMLZSMSVQB-UHFFFAOYSA-N 141.174 1.602 10 40 ADCB NCc1cccc(Cl)c1O 82846351 KMKQZYBLFZSJKE-UHFFFAOYSA-N 157.600 1.504 10 40 ADCB CC1(C)OC[C@H](CN=[N+]=[N-])O1 8699996 PVVVCERWZQLGGT-YFKPBYRVSA-N 157.173 1.448 10 40 ADCB Cc1ccc(O)c([C@H](C)NN)c1 35629078 YCFKIJUTSOSZHJ-ZETCQYMHSA-N 166.224 1.225 10 40 ADCB CCC=S 64633840 UXBLKIPIXRLLBH-UHFFFAOYSA-N 74.148 1.396 10 40 ADCB COC[C@@H](C)Oc1ccc(N)cc1 6678015 WIMLZWMDNHDUKB-MRVPVSSYSA-N 181.235 1.683 10 40 ADCB in-vitro Cc1ccc(CN)c(O)c1 51580984 WNSXEDPCKDOJQN-UHFFFAOYSA-N 137.182 1.159 10 40 ADCB C[C@H](NN)c1ccc(N(C)C)cc1 37902552 ZRBKEBUTQDZXTP-QMMMGPOBSA-N 179.267 1.277 10 40 ADCB CC(=S)c1cnccn1 228965216 IFZQEPIGFGLIMD-UHFFFAOYSA-N 138.195 1.215 10 40 ADCB NCc1ccc(N2CC=CC2)cc1 100639241 QOYVTVIMZAZBGF-UHFFFAOYSA-N 174.247 1.522 10 40 ADCB in-vitro CO[C@@H]1CCN(c2ccc(N)cc2)C1 95908683 QIEZCJHDXZIEHV-LLVKDONJSA-N 192.262 1.494 10 40 ADCB [N-]=[N+]=NC[C@@H]1CCCOC1 575457815 ALXRLWDZBWIMOP-LURJTMIESA-N 141.174 1.723 10 40 ADCB Cc1n[nH]c2c1C(=O)C(=O)C(C)(C)C2 5322390 MCFCOCDPTUAHDA-UHFFFAOYSA-N 192.218 1.052 10 40 ADCB Nc1ccc(CC2COC2)cc1 257198130 UFHPPIQCTKRGBN-UHFFFAOYSA-N 163.220 1.458 10 40 ADCB [N-]=[N+]=NCCO[C@H]1CCCCO1 42391449 YAUCTOALORWJCV-ZETCQYMHSA-N 171.200 1.840 10 40 ADCB Oc1ccccc1Cn1ccnc1 13283488 JXYBKXKGODSOKU-UHFFFAOYSA-N 174.203 1.637 10 40 ADCB CCNCCc1ccc(N)cc1 1577511 AWMZEKGTWKVJHE-UHFFFAOYSA-N 164.252 1.421 10 40 ADCB [N-]=[N+]=N[C@@H](C(N)=O)c1ccc(F)cc1 100613070 LXKXXGYSFCHZKA-SSDOTTSWSA-N 194.169 1.662 10 40 ADCB in-vitro [N-]=[N+]=NC1CCOCC1 68955687 PIFJQRCPUURIFV-UHFFFAOYSA-N 127.147 1.476 10 40 ADCB C[C@@H](N=[N+]=[N-])C(=O)N1CCCC1 100459288 QORIDZQVZUVVRX-ZCFIWIBFSA-N 168.200 1.308 10 40 ADCB CCNCc1cccc(OC)c1O 11920612 ZUGOJLRKNXANHB-UHFFFAOYSA-N 181.235 1.510 10 40 ADCB CCOC(=O)c1c(O)csc1N 8227786 MWNFUBNNWKPURP-UHFFFAOYSA-N 187.220 1.213 10 40 ADCB Cc1cccc([C@H](N)CC(=O)O)c1O 2586184 YYHMTKAWAGRLSM-MRVPVSSYSA-N 195.218 1.175 10 40 ADCB CC[C@@H]1NCCc2cc(O)c(O)cc21 6424690 MDBBKLHRLDIGIP-VIFPVBQESA-N 193.246 1.695 10 40 ADCB N[C@H]1CCCc2cccc(O)c21 104526337 QJJHFTLFTHWCCP-QMMMGPOBSA-N 163.220 1.728 10 40 ADCB CC(=O)c1sccc1O 39616979 FWZMXOHXLLSSSL-UHFFFAOYSA-N 142.179 1.656 10 40 ADCB in-vitro Nc1ccc(Nc2ncccn2)cc1 13356529 UEXQBEVWFZKHNB-UHFFFAOYSA-N 186.218 1.802 10 40 ADCB biogenic,in-vitro Cc1ccc(CN)n1-c1ccccn1 223748583 UXZIXMABMHUYRJ-UHFFFAOYSA-N 187.246 1.639 10 40 ADCB CN1C(=O)/C(=C\Cl)SC1=S 17322716 HLVDDDNYBKHECP-NSCUHMNNSA-N 193.680 1.557 10 40 ADCB CC(C)C[C@H](N=[N+]=[N-])C(=O)O 100901388 HNBVOLQKNHWUSL-YFKPBYRVSA-N 157.173 1.796 10 40 ADCB Nc1ccc(NC(=O)NC2CC2)cc1 12506108 CMXMMZLCDAGGNQ-UHFFFAOYSA-N 191.234 1.553 10 40 ADCB in-vitro CNCc1ccc2c(c1)CCO2 37362274 BCYMJVQGRGNEAO-UHFFFAOYSA-N 163.220 1.341 10 40 ADCB in-vitro CC(C)N1CCC(O)(CN=[N+]=[N-])CC1 217584845 SXUJTGBEZOHMTL-UHFFFAOYSA-N 198.270 1.532 10 40 ADCB CC(=O)CCc1ccc(O)c(O)c1 13339773 QIZQZQCADPIVCI-UHFFFAOYSA-N 180.203 1.619 10 40 ADCB biogenic CNC(=O)Nc1ccc(N)cc1 32626858 PQRCDPOTCHWYAY-UHFFFAOYSA-N 165.196 1.020 10 40 ADCB in-vitro CC[C@H](NN)c1cc(O)ccc1O 104557764 MAMIHYGETZRUEN-QMMMGPOBSA-N 182.223 1.012 10 40 ADCB CO/C(O)=C1\C=C[N+](C)=CC1=S 17111300 NSQJFJJVXJVFCR-UHFFFAOYSA-O 184.240 1.013 10 40 ADCB CN(C)C(=S)Oc1ccc(N)cc1 5011217 AXQZHOIJKQWNIR-UHFFFAOYSA-N 196.275 1.494 10 40 ADCB Cc1csc(-c2cn[nH]c2N)n1 8699897 NKIPKFWIXYDXIL-UHFFFAOYSA-N 180.236 1.424 10 40 ADCB in-vitro Nc1ccc(CCCO)cc1 16891907 VTHAHSYNSNZPSI-UHFFFAOYSA-N 151.209 1.194 10 40 ADCB [N-]=[N+]=Cc1ccccc1 6096089 CRGRWBQSZSQVIE-UHFFFAOYSA-N 118.139 1.335 10 40 ADCB Cc1cnnn1-c1ccc(N)cc1 12274229 XSFRNUQETOFOJU-UHFFFAOYSA-N 174.207 1.158 10 40 ADCB in-vitro Cc1cc2c(cc1C)NS(=O)(=O)N2 1608462 OAECAZDULONRPF-UHFFFAOYSA-N 198.247 1.386 10 40 ADCB CN(C)CCCN=[N+]=[N-] 42415839 UGCQSNBUMGFAFD-UHFFFAOYSA-N 128.179 1.248 10 40 ADCB in-vitro C[C@]12CC[C@@H](C(=O)C1=O)[C@@]2(C)CF 252490040 KHUFCPKPXLUBDJ-JMOVZRAMSA-N 184.210 1.530 10 40 ADCB [N-]=[N+]=C1C(=O)C2C[C@@H]3CC1C[C@H](C2)C3 18066364 AELLTOPYBRVUAP-QPIHLSAKSA-N 190.246 1.682 10 40 ADCB CC(=O)c1ccsc1N 39118642 MCARDMQPIMTVKC-UHFFFAOYSA-N 141.195 1.533 10 40 ADCB in-vitro [N-]=[N+]=C1C(=O)C2C[C@H]3CC1C[C@H](C2)C3 102933575 AELLTOPYBRVUAP-PZYMCFGQSA-N 190.246 1.682 10 40 ADCB COCc1ccc(O)c(O)c1 140998533 GMSFHYOTRWNFFY-UHFFFAOYSA-N 154.165 1.244 10 40 ADCB biogenic,in-vitro C/C(=C\c1ccc(O)c(O)c1)[N+](=O)[O-] 13823374 CBBBJLQAIWVLBM-GQCTYLIASA-N 195.174 1.735 10 40 ADCB in-vivo Cc1cc(C)c(O)c([C@H](C)NN)c1 104564567 PIRMIGXJVCNGPW-QMMMGPOBSA-N 180.251 1.533 10 40 ADCB COc1ccc(O)c([C@@H](C)N)c1 22141099 IZKMMTUNVKTMBW-ZCFIWIBFSA-N 167.208 1.421 10 40 ADCB in-vitro CCCNC(=O)Cc1ccc(N)cc1 20154919 RQMNUKRQBNSWIV-UHFFFAOYSA-N 192.262 1.338 10 40 ADCB [N-]=[N+]=NCc1ccc(C(=N)N)cc1 146789736 JKGDBZVNKGWSJD-UHFFFAOYSA-N 175.195 1.781 10 40 ADCB Nc1c(Cl)ccc2nonc12 12243770 ZSWJSENIQJOSLN-UHFFFAOYSA-N 169.571 1.458 10 40 ADCB in-vitro CC[C@@H](N)c1ccccc1O 22142786 SJYRIEHMQRIBEN-MRVPVSSYSA-N 151.209 1.802 10 40 ADCB in-vitro O=Cc1cc(O)c(O)c(F)c1 32192668 AFSUIFYFQDSKPC-UHFFFAOYSA-N 156.112 1.049 10 40 ADCB C[N+](C)(C)CCc1ccc(O)c(O)c1 1675113 VDTBORSEFUUDTP-UHFFFAOYSA-O 196.270 1.347 10 40 ADCB in-vitro [N-]=[N+]=NC[C@H]1CCOC1 34454786 MTQUFUWHSLBOND-RXMQYKEDSA-N 127.147 1.333 10 40 ADCB [N-]=[N+]=NC[C@@H]1CCCO1 34514727 BUAAYMXHYIEKND-YFKPBYRVSA-N 127.147 1.476 10 40 ADCB Cc1ccc2c(c1)NS(=O)(=O)N2 2524420 IGFBADKTYSPZFA-UHFFFAOYSA-N 184.220 1.077 10 40 ADCB Nc1ccc(OCCCO)cc1 34079877 OHLRTNAZWWQJJT-UHFFFAOYSA-N 167.208 1.030 10 40 ADCB in-vitro Cc1ccc(O)c2c1[C@@H](C)C[C@@H]2NN 19390954 GWCIECPTRZCKJT-YUMQZZPRSA-N 192.262 1.712 10 40 ADCB CC/C(C)=C1\SC(=S)NC1=O 33247752 KYHPVTRYVXMKSZ-PLNGDYQASA-N 187.289 1.818 10 40 ADCB O=C1CCCC[C@@H]2C[C@H]2C1=O 1767571 ZTPKBBAAWOHZKL-RNFRBKRXSA-N 152.193 1.335 10 40 ADCB [N-]=[N+]=NC[C@H](O)c1cccnc1 75456936 TUKYMXCUFHEUFE-ZETCQYMHSA-N 164.168 1.425 10 40 ADCB C=Cc1cccc(O)c1O 896602 PAPAWUGOOGNNAR-UHFFFAOYSA-N 136.150 1.741 10 40 ADCB in-vitro O=Cc1cc(O)c(O)cc1Cl 32210347 VVCAFCGTTRGXOS-UHFFFAOYSA-N 172.567 1.564 10 40 ADCB [N-]=[N+]=NC[C@@H](O)c1ccccn1 75456955 JDGZWOSHKKGJSV-SSDOTTSWSA-N 164.168 1.425 10 40 ADCB Nc1ccc(N2CCC(=O)CC2)cc1 62153024 MBVAZGKHRAOOJA-UHFFFAOYSA-N 190.246 1.438 10 40 ADCB Nc1ccc(N2CCOC2=O)cc1 20213164 DDCWSJXZZUOJRT-UHFFFAOYSA-N 178.191 1.225 10 40 ADCB in-vitro CCOC(=O)COc1ccc(N)cc1 1672134 IBGBOGKPIMZRRU-UHFFFAOYSA-N 195.218 1.211 10 40 ADCB in-vitro CCOC(CN=[N+]=[N-])OCC 35962217 SMRZYHJYSHNQSG-UHFFFAOYSA-N 159.189 1.696 10 40 ADCB COc1ccc2c(c1)C(=O)CC2=O 138493690 YDJINRJGKCFMAZ-UHFFFAOYSA-N 176.171 1.464 10 40 ADCB CC[C@H](Oc1ccc(N)cc1)C(=O)O 1669741 VPLBIBRMAXTXPM-VIFPVBQESA-N 195.218 1.511 10 40 ADCB COc1c(C(C)=O)ccc(O)c1O 2573893 YQFVHMURFLVSHG-UHFFFAOYSA-N 182.175 1.309 10 40 ADCB CC1(C)O[C@H]2[C@H](N=[N+]=[N-])CCO[C@@H]2O1 5495863 NBLSLMSVDILREX-DSYKOEDSSA-N 199.210 1.563 10 40 ADCB C[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 2586020 GIIOASILGOFVPI-LURJTMIESA-N 196.202 1.361 10 40 ADCB world C[C@]1(CF)[C@H]2CC[C@@]1(C)C(=O)C2=O 252490041 KHUFCPKPXLUBDJ-JUWDTYFHSA-N 184.210 1.530 10 40 ADCB COc1ccc(O)c(O)c1 13376178 JXZABYGWFNGNLB-UHFFFAOYSA-N 140.138 1.106 10 40 ADCB in-vitro COC(=O)/C=C\c1ccc(O)c(O)c1 13549916 OCNYGKNIVPVPPX-HYXAFXHYSA-N 194.186 1.284 10 40 ADCB O=C(O)CCCc1ccc(O)c(O)c1 72283201 YTMIBYIGJIUJRU-UHFFFAOYSA-N 196.202 1.505 10 40 ADCB Nc1ccc(N2CCSCC2)cc1 20256813 RQXQMUUSQGCLPL-UHFFFAOYSA-N 194.303 1.822 10 40 ADCB in-vitro Oc1cscc1O 34027301 MPKQTNAUFAZSIJ-UHFFFAOYSA-N 116.141 1.159 10 40 ADCB O=[N+]([O-])c1sccc1O 39180097 GGYSGQDBBYUOPW-UHFFFAOYSA-N 145.139 1.362 10 40 ADCB in-vitro Cc1ccc(CO)n1-c1ccccn1 223748187 DSRQEMJQNKIHKH-UHFFFAOYSA-N 188.230 1.673 10 40 ADCB Cc1ccc(O)c([C@@H](C)NN)c1 35629077 YCFKIJUTSOSZHJ-SSDOTTSWSA-N 166.224 1.225 10 40 ADCB O=C1Cc2cc3c(cc21)OCO3 3847817 NUJROMCGPCNPBN-UHFFFAOYSA-N 162.144 1.154 10 40 ADCB CNC[C@H](OC)c1ccc(O)c(O)c1 4791883 VEBWYSFGJOBXNO-JTQLQIEISA-N 197.234 1.005 10 40 ADCB C[C@@H]1C[C@@H](C)C2=NOS3=C2C1=NO3 5766892 JWELPGQDALCCAS-RFZPGFLSSA-N 198.247 1.706 10 40 ADCB CNCc1ccc(OC)c(C)c1 35052752 ZGUHEHRINLSHNE-UHFFFAOYSA-N 165.236 1.723 10 40 ADCB in-vitro Oc1cc2ccncc2cc1O 34237357 LOIDKAGDLUKYNE-UHFFFAOYSA-N 161.160 1.646 10 40 ADCB C[C@@H](N)c1ccc(O)c(O)c1 82842054 HLADORYGYPYJHO-RXMQYKEDSA-N 153.181 1.118 10 40 ADCB Cc1ccc(O)c(O)c1C 22055488 RYHGQTREHREIBC-UHFFFAOYSA-N 138.166 1.715 10 40 ADCB CC(=O)c1cc(O)c(O)cc1C 104458322 KJPSGEGZFHEACU-UHFFFAOYSA-N 166.176 1.609 10 40 ADCB Cc1cc(=O)n(-c2ccc(N)cc2)[nH]1 5925899 SDZQMVBRZRHNFM-UHFFFAOYSA-N 189.218 1.056 10 40 ADCB CSCCN=[N+]=[N-] 42416458 VJFYHKCOVWLIQY-UHFFFAOYSA-N 117.177 1.660 10 40 ADCB CC(C)[C@H](O)COc1ccc(N)cc1 238212948 KUFGYTQTDGFTNZ-LLVKDONJSA-N 195.262 1.665 10 40 ADCB [N-]=[N+]=C1C(=O)[C@@H]2C[C@@H]3C[C@H]1C[C@H]2C3 5835185 CDKYCXBMVDJPOJ-FKSUSPILSA-N 176.219 1.292 10 40 ADCB CN(C)/N=N\c1ccccc1C(=O)O 16163169 IUQFGMCLWBGIIA-KHPPLWFESA-N 193.206 1.945 10 40 ADCB N[C@H](CC(=O)O)c1cccc(F)c1O 2586177 OWRCNFJSCXKAHC-SSDOTTSWSA-N 199.181 1.006 10 40 ADCB [N-]=[N+]=NCc1ccc(C(=O)O)o1 42390957 NIIXHKOGJUSUTI-UHFFFAOYSA-N 167.124 1.788 10 40 ADCB [N-]=[N+]=NC[C@H](O)c1ccncc1 75456946 SWWUKTSWUILUKH-ZETCQYMHSA-N 164.168 1.425 10 40 ADCB [N-]=[N+]=N[C@H]1CCSC1 405419095 PFGTWNUJWHOPNJ-BYPYZUCNSA-N 129.188 1.802 10 40 ADCB Nc1ccc(Oc2cnccn2)cc1 20444289 DRVPAFSPKIXURX-UHFFFAOYSA-N 187.202 1.851 10 40 ADCB in-vitro S=C1C=CC=CC1=C1NCCCN1 38167359 CPAAYTUJKOYATE-UHFFFAOYSA-N 192.287 1.277 10 40 ADCB in-vitro CCOCc1ccc(N)cc1 22204326 SJVXBSOZYHQKSR-UHFFFAOYSA-N 151.209 1.805 10 40 ADCB in-vitro CCS(=O)(=O)Cc1ccc(N)cc1 35320258 AFSWLHHKINPPFC-UHFFFAOYSA-N 199.275 1.204 10 40 ADCB in-vitro CCN(CC)/N=N\c1ccc[n+]([O-])c1 100325327 UCVSLVBFOZCKQJ-KHPPLWFESA-N 194.238 1.661 10 40 ADCB CC(=S)c1ncc(C)nc1C 228948428 CNCPVOBMUBJZSF-UHFFFAOYSA-N 166.249 1.831 10 40 ADCB CN(C)c1ccc(/C=C\C(=O)O)cc1 5732662 CQNPVMCASGWEHM-YVMONPNESA-N 191.230 1.850 10 40 ADCB CC[C@@H](NN)c1ccccc1O 19384597 RSGIXYBZMKVMEU-MRVPVSSYSA-N 166.224 1.307 10 40 ADCB [N-]=[N+]=NCc1ccncc1 42390334 GDJCWJYAEHAJPS-UHFFFAOYSA-N 134.142 1.892 10 40 ADCB CCC(=O)C(=O)c1ccccc1 1587825 PIRWSGXNBGFLEA-UHFFFAOYSA-N 162.188 1.848 10 40 ADCB CN(C)c1ccc([C@H](N)CCO)cc1 2530274 KBQFPVDQHQRZGX-LLVKDONJSA-N 194.278 1.135 10 40 ADCB CNCc1cccc(OC)c1O 11920611 SCLVYLYGEKNISR-UHFFFAOYSA-N 167.208 1.120 10 40 ADCB biogenic Nc1ccc(OCc2ncon2)cc1 38055848 KJWPIFSGPGXSJL-UHFFFAOYSA-N 191.190 1.231 10 40 ADCB CN1CCO[C@H]1c1ccccc1O 59942367 VOYYOKKUZFMQPX-JTQLQIEISA-N 179.219 1.353 10 40 ADCB CC[C@@H](NN)c1ccc(O)c(O)c1 104557786 OBJKQCIMGUIGBZ-SSDOTTSWSA-N 182.223 1.012 10 40 ADCB O=Cc1cc(O)c(O)cc1F 2524854 FXDGVLXBUNQEQK-UHFFFAOYSA-N 156.112 1.049 10 40 ADCB CC(C)=C1SC(=S)N(N)C1=O 2769225 QAOURCPGIWHPRT-UHFFFAOYSA-N 188.277 1.014 10 40 ADCB CCc1cn(-c2ccc(N)cc2)nn1 72115334 QPOVZOZUTDUCKU-UHFFFAOYSA-N 188.234 1.412 10 40 ADCB CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])C1 68576218 ZHQJKBCCOFSQEM-UHFFFAOYSA-N 198.226 1.916 10 40 ADCB N[C@H]1CCc2cccc(O)c21 26162434 MAYMVHAVYDCEHG-ZETCQYMHSA-N 149.193 1.338 10 40 ADCB COC(=O)c1coc(CN=[N+]=[N-])n1 317812812 UPVBKNJWBCHLPE-UHFFFAOYSA-N 182.139 1.272 10 40 ADCB C[C@H]1CC(=O)Oc2cc(O)c(O)cc21 16887541 BGDCPBIFJNQUHN-YFKPBYRVSA-N 194.186 1.510 10 40 ADCB CN(C)Cc1c(O)cccc1[N+](=O)[O-] 57105728 QEFBLAZJRCGZGQ-UHFFFAOYSA-N 196.206 1.362 10 40 ADCB COc1cc(O)c(C(C)=O)c(O)c1O 1678786 JPWHIKGTYNGPEN-UHFFFAOYSA-N 198.174 1.015 10 40 ADCB COc1cc(Cl)cc(CN)c1O 107736385 HCPOSOVRINQJSB-UHFFFAOYSA-N 187.626 1.513 10 40 ADCB COC(=O)c1cc(C)cc(O)c1O 36377883 JITDCMMXDJBYBC-UHFFFAOYSA-N 182.175 1.193 10 40 ADCB Nc1ccc(N2CCC[C@H](O)C2)cc1 20267237 GFPPPMAWVWTROZ-NSHDSACASA-N 192.262 1.230 10 40 ADCB CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=[N+]=[N-] 26441600 SXDZTOIWUJMSIH-QUBYGPBYSA-N 178.235 1.682 10 40 ADCB CCNCc1cc([N+](=O)[O-])ccc1O 2512375 BXQBOFZTTUXRNK-UHFFFAOYSA-N 196.206 1.410 10 40 ADCB in-vitro [N-]=[N+]=NCC1CCOCC1 52174407 FQQHKBMWMVXVCB-UHFFFAOYSA-N 141.174 1.723 10 40 ADCB COc1ccc(N2CC[C@H](O)C2)cc1 72206489 VSDNVBCNGBBBFS-JTQLQIEISA-N 193.246 1.266 10 40 ADCB Cc1cnc(SCC(=O)O)s1 5537977 LKWHWMWCEMZUKZ-UHFFFAOYSA-N 189.261 1.628 10 40 ADCB C[C@H](Cc1ccc(O)c(O)c1)C(=O)O 40952813 GIIOASILGOFVPI-ZCFIWIBFSA-N 196.202 1.361 10 40 ADCB world CC[C@@H](NN)c1cc(O)ccc1O 104557767 MAMIHYGETZRUEN-MRVPVSSYSA-N 182.223 1.012 10 40 ADCB CCCOC(=O)Cc1ccc(N)cc1 20154893 VQLWJKOPKVYRGB-UHFFFAOYSA-N 193.246 1.765 10 40 ADCB COc1ccc(CC(=O)C(C)=O)cc1 84453256 AWHLGUBTBBGMBB-UHFFFAOYSA-N 192.214 1.396 10 40 ADCB Cc1cnn(Cc2ccc(N)cc2)c1 37676805 QWPPDCVKEZUYQW-UHFFFAOYSA-N 187.246 1.822 10 40 ADCB in-vitro CCC1=[N+](C)CCn2cccc21 4603654 WCCIGTVNBDZMGJ-UHFFFAOYSA-N 163.244 1.343 10 40 ADCB CCNC(=O)NCc1ccc(N)cc1 37666355 PAWXMMUWAPSTIM-UHFFFAOYSA-N 193.250 1.088 10 40 ADCB in-vitro CN(C)c1ccc([C@@H](N)CCO)cc1 19784047 KBQFPVDQHQRZGX-NSHDSACASA-N 194.278 1.135 10 40 ADCB Cc1ccc(O)c2c1[C@H](C)C[C@H]2NN 19390946 GWCIECPTRZCKJT-HTQZYQBOSA-N 192.262 1.712 10 40 ADCB CC1(C)C(=O)C(C)(C)C1=S 1632407 SVRXPTCPQFXZSF-UHFFFAOYSA-N 156.250 1.991 10 40 ADCB CN(C)Cc1cc(F)c(F)cc1O 2540263 VVNLJNPGCNVLMC-UHFFFAOYSA-N 187.189 1.732 10 40 ADCB CN1CCN(C)c2cc(CN)ccc21 4200686 TWGYATHIWDUKGY-UHFFFAOYSA-N 191.278 1.031 10 40 ADCB in-vivo CC(=O)Oc1ccc(N)cc1 5313959 QVJWBJWRAPJXNM-UHFFFAOYSA-N 151.165 1.194 10 40 ADCB in-vitro O=C1N=C(c2ccccc2)SC1=O 2168252 XQULAKWKTMKGLY-UHFFFAOYSA-N 191.211 1.233 10 40 ADCB O=C1CCC(c2ccccc2O)=NN1 49597392 ODMBJAQJBFQMEV-UHFFFAOYSA-N 190.202 1.006 10 40 ADCB CCC(=O)C(=O)c1ccc(O)cc1O 1563289 OSPHQQZWRLGQGS-UHFFFAOYSA-N 194.186 1.260 10 40 ADCB CCOCC(=O)Nc1ccc(N)cc1 19255839 WOVFLKLOFKVOKY-UHFFFAOYSA-N 194.234 1.244 10 40 ADCB Oc1ccc(-[n+]2ccccc2)cc1O 5583176 XIUKAVYGKVMCGQ-UHFFFAOYSA-O 188.206 1.375 10 40 ADCB O=C1c2ccccc2C(=O)c2[nH]ncc21 5012805 QZDFYVLSLIJCCL-UHFFFAOYSA-N 198.181 1.185 10 40 ADCB CC[C@H]1NCCc2cc(O)c(O)cc21 6412158 MDBBKLHRLDIGIP-SECBINFHSA-N 193.246 1.695 10 40 ADCB Clc1cc2nonc2c2nonc12 12428350 LWPGBZWRFVJTLH-UHFFFAOYSA-N 196.553 1.412 10 40 ADCB CC(C)NC(=O)[C@@H](C)N=[N+]=[N-] 100459991 CKTSUMVBXUGSGD-RXMQYKEDSA-N 156.189 1.210 10 40 ADCB in-vitro [N-]=[N+]=NCC(=O)c1ccccc1O 105440395 IIXQHEJFDFXVFN-UHFFFAOYSA-N 177.163 1.885 10 40 ADCB O=Cc1ccc(O)c(O)c1Cl 16384171 YUPJFIXFTKCVSF-UHFFFAOYSA-N 172.567 1.564 10 40 ADCB CC/C(C)=C1/SC(=S)NC1=O 5201175 KYHPVTRYVXMKSZ-SNAWJCMRSA-N 187.289 1.818 10 40 ADCB CC1(C)O[C@H]2[C@H](CN=[N+]=[N-])OC[C@H]2O1 5119193 HOZQMZPMYITMHW-XVMARJQXSA-N 199.210 1.216 10 40 ADCB CN(C)N=Nc1ccccc1C(=O)O 245239972 IUQFGMCLWBGIIA-UHFFFAOYSA-N 193.206 1.945 10 40 ADCB Cc1cc(C)c(CN)c(O)c1 29221240 IYRJFBISUGAPJE-UHFFFAOYSA-N 151.209 1.468 10 40 ADCB CC1(C)O[C@H]2[C@@H](CN=[N+]=[N-])OC[C@H]2O1 5119191 HOZQMZPMYITMHW-QYNIQEEDSA-N 199.210 1.216 10 40 ADCB CCN(CC)/N=N/c1ccc[n+]([O-])c1 18044859 UCVSLVBFOZCKQJ-ZHACJKMWSA-N 194.238 1.661 10 40 ADCB Cc1cnn(-c2ccc(N)cc2)c1 20217902 ZRTXOXGWSWOXNV-UHFFFAOYSA-N 173.219 1.763 10 40 ADCB CC/N=N/CCCN(C)C 35565195 PSKFZWTXVLPHDU-CMDGGOBGSA-N 143.234 1.410 10 40 ADCB Cc1ccc(C)n1-c1cn[nH]c1 35764345 NSEVPTNVNQTETK-UHFFFAOYSA-N 161.208 1.817 10 40 ADCB in-vitro C[C@H](NN)c1cc(F)ccc1O 82707663 JDTHPZRFCSJYSU-YFKPBYRVSA-N 170.187 1.056 10 40 ADCB [N-]=[N+]=NCC(=O)c1c(O)cccc1O 199749272 VWUWNCUVJTZWMY-UHFFFAOYSA-N 193.162 1.591 10 40 ADCB CCOC(=N)c1ccc(O)c(O)c1 226194778 SQINXQATAXZPIR-UHFFFAOYSA-N 181.191 1.460 10 40 ADCB [N-]=[N+]=NCc1cn2cccnc2n1 5071651 DOQHANASDOULKX-UHFFFAOYSA-N 174.167 1.540 10 40 ADCB in-vitro [N-]=[N+]=NC[C@@H](O)c1ccncc1 75456939 SWWUKTSWUILUKH-SSDOTTSWSA-N 164.168 1.425 10 40 ADCB CNC[C@@H](OC)c1ccc(O)c(O)c1 5209304 VEBWYSFGJOBXNO-SNVBAGLBSA-N 197.234 1.005 10 40 ADCB Cc1cccc(O)c1[C@H](C)N 39059227 WAZZURDGDKLQLZ-ZETCQYMHSA-N 151.209 1.720 10 40 ADCB COCOc1ccc(N)cc1 39281356 PMFXZWXKPPPNSW-UHFFFAOYSA-N 153.181 1.252 10 40 ADCB in-vitro COc1ccc(N2CC[C@@H](O)C2)cc1 72206490 VSDNVBCNGBBBFS-SNVBAGLBSA-N 193.246 1.266 10 40 ADCB CC(C)[C@@H](N=[N+]=[N-])C(=O)O 77272114 PEEUITQAXNZZPU-SCSAIBSYSA-N 143.146 1.406 10 40 ADCB in-vitro CN(C)c1ccc(/C=C/CO)cc1 8701648 PGYXGFIMMYWQSC-ONEGZZNKSA-N 177.247 1.758 10 40 ADCB COc1cc(/C=C/CO)cc(O)c1O 1532484 NPNAJGCZQBQWQZ-NSCUHMNNSA-N 196.202 1.112 10 40 ADCB in-man CC[C@@H](CN=[N+]=[N-])OC 200025213 WWYLZTWZBPQPCZ-YFKPBYRVSA-N 129.163 1.722 10 40 ADCB Nc1ccc(N2CCC[C@@H]2CO)cc1 58641734 JKNODKXGKFKOCM-LLVKDONJSA-N 192.262 1.230 10 40 ADCB NCc1c(O)ccc2ncccc12 27653305 HCBMZLHTLPOJBM-UHFFFAOYSA-N 174.203 1.399 10 40 ADCB C[C@@H](NN)c1cc(F)ccc1O 82707664 JDTHPZRFCSJYSU-RXMQYKEDSA-N 170.187 1.056 10 40 ADCB O=C1CCCC[C@H]2C[C@H]2C1=O 1767573 ZTPKBBAAWOHZKL-NKWVEPMBSA-N 152.193 1.335 10 40 ADCB Nc1ccc(N2CCC[C@H]2CO)cc1 58641736 JKNODKXGKFKOCM-NSHDSACASA-N 192.262 1.230 10 40 ADCB COC(=O)N(C)Cc1ccc(N)cc1 35360343 QBOKRAZDJDMMIE-UHFFFAOYSA-N 194.234 1.467 10 40 ADCB in-vitro CCOc1cccc(O)c1O 39218337 SNQQVDWJMIHXPC-UHFFFAOYSA-N 154.165 1.497 10 40 ADCB Oc1ccc(-c2cnc[nH]2)cc1O 199772964 CTNLXBDMPZINHP-UHFFFAOYSA-N 176.175 1.488 10 40 ADCB CN(C)/N=N/c1ccc(C(N)=O)cc1 17355005 NRVPCDAKWQWYRU-VAWYXSNFSA-N 192.222 1.346 10 40 ADCB CCc1ccc([C@H](C)NN)c(O)c1 104563484 NOMUUMPILURUGT-ZETCQYMHSA-N 180.251 1.479 10 40 ADCB CC(=O)C(=O)c1ccc(O)c(C)c1O 1561426 ILOJTZYEVCJYDY-UHFFFAOYSA-N 194.186 1.178 10 40 ADCB CN[C@@H](C)c1ccccc1O 20281358 HESBWQJEYVZCMC-ZETCQYMHSA-N 151.209 1.673 10 40 ADCB CN(C)Cc1c(O)ccc2[nH]cnc12 229695 YVMLHPJBYKLDSV-UHFFFAOYSA-N 191.234 1.330 10 40 ADCB CC(C)(C)OC(=O)NCCN=[N+]=[N-] 75772280 KHZVCESAQNHHKR-UHFFFAOYSA-N 186.215 1.821 10 40 ADCB in-vitro COc1ccc(N2CCCC2)c(N)c1 8701841 AAWMQZVUZLHYDM-UHFFFAOYSA-N 192.262 1.878 10 40 ADCB CC(=O)CCN=[N+]=[N-] 75411552 LNCWNPXMIPWMHD-UHFFFAOYSA-N 113.120 1.276 10 40 ADCB in-vitro [N-]=[N+]=NC[C@@H](O)c1cccnc1 75456935 TUKYMXCUFHEUFE-SSDOTTSWSA-N 164.168 1.425 10 40 ADCB CN(CCN=[N+]=[N-])CCN=[N+]=[N-] 4428619 VNSWMZXUPGPLSQ-UHFFFAOYSA-N 169.192 1.539 10 40 ADCB [N-]=[N+]=NCCCCO 38887055 USAVSXJFTZUOGV-UHFFFAOYSA-N 115.136 1.069 10 40 ADCB in-vitro CC(=O)c1cc(C)c(O)c(O)c1 13334353 UGPCNWVQKWIOAC-UHFFFAOYSA-N 166.176 1.609 10 40 ADCB O=C(O)CSc1nccs1 5554937 YLPVEUBTBBTBIT-UHFFFAOYSA-N 175.234 1.320 10 40 ADCB in-vitro COCCNCc1cc(F)ccc1O 83343139 NKQBJBXQCGYGKC-UHFFFAOYSA-N 199.225 1.267 10 40 ADCB CCc1c(C(=O)O)cc(O)c(O)c1O 64219127 CBQRQDRSNAPJKD-UHFFFAOYSA-N 198.174 1.064 10 40 ADCB O=C1OC[C@H](c2ccccc2)/C1=C\O 100716861 OESUMQMCVLDSHF-OLKPEBQYSA-N 190.198 1.769 10 40 ADCB O=Cc1cc(F)cc(O)c1O 39062979 DPGQRVPEZSTHQH-UHFFFAOYSA-N 156.112 1.049 10 40 ADCB Nc1ccc(O[C@H]2CCOC2)cc1 68577238 KYHZUDAETBCVKW-JTQLQIEISA-N 179.219 1.437 10 40 ADCB in-vitro CC(C)OC(=O)Cc1ccc(N)cc1 20154895 OWSXKEHSMNJSLM-UHFFFAOYSA-N 193.246 1.763 10 40 ADCB Nc1ccc(Cc2nnco2)cc1 32006826 ANAQOZJGILSQEQ-UHFFFAOYSA-N 175.191 1.243 10 40 ADCB COC1CN(c2ccc(N)cc2)C1 95908470 FOYWCTYALHSAAH-UHFFFAOYSA-N 178.235 1.104 10 40 ADCB Oc1ccc2ccoc2c1O 21985535 UFZOZLVMNCFAQO-UHFFFAOYSA-N 150.133 1.844 10 40 ADCB C[C@@H]1CC(=O)Oc2cc(O)c(O)cc21 5004125 BGDCPBIFJNQUHN-RXMQYKEDSA-N 194.186 1.510 10 40 ADCB [N-]=[N+]=NC[C@H](O)c1ccco1 75456952 VPWKCIDWCKBFKD-YFKPBYRVSA-N 153.141 1.623 10 40 ADCB CC[C@@H](C)N1C(=O)CSC1=S 11692207 MXHQWZMSUCHFJN-RXMQYKEDSA-N 189.305 1.645 10 40 ADCB C[C@H](N)c1ccc(O)c(O)c1 82842053 HLADORYGYPYJHO-YFKPBYRVSA-N 153.181 1.118 10 40 ADCB [N-]=[N+]=NC[C@@H]1CCOC1 34454785 MTQUFUWHSLBOND-YFKPBYRVSA-N 127.147 1.333 10 40 ADCB Nc1ccc(O[C@H]2CCNC2)cc1 83324138 FIKRXRPCCFWVCV-JTQLQIEISA-N 178.235 1.010 10 40 ADCB CC[C@H](NN)c1cc(F)ccc1O 104572223 WUTQBXVBOFCYBH-QMMMGPOBSA-N 184.214 1.446 10 40 ADCB C/C=C1\SC(=S)NC1=O 1673393 WERNCCVZMCGANB-IHWYPQMZSA-N 159.235 1.038 10 40 ADCB Cc1ccc([C@H](C)NN)c(O)c1 104569081 YQKDNVILTGOVEW-ZETCQYMHSA-N 166.224 1.225 10 40 ADCB CC1(C)[C@H]2CC[C@H]1C(=O)C2=O 100047091 KXJVWNBVRRZEHH-WDSKDSINSA-N 152.193 1.191 10 40 ADCB CN(CCO)/N=N\c1ccccc1 100259089 UTOPHVHLAPIZON-KHPPLWFESA-N 179.223 1.609 10 40 ADCB CCN=NCC 256736311 INTMMHZKGCDQGT-UHFFFAOYSA-N 86.138 1.478 10 40 ADCB Cc1ccc2c(c1)C(=O)C(=O)CC2=O 575629384 UKTHAEQSEJCHEL-UHFFFAOYSA-N 188.182 1.333 10 40 ADCB CN(C)/N=N/c1cccc(C(=O)O)c1 1731573 BCPNATPABYLXNW-ZHACJKMWSA-N 193.206 1.945 10 40 ADCB CC1(C)CCC(C)(C)C(=O)C1=O 5051919 DTLUXZSCFRVBER-UHFFFAOYSA-N 168.236 1.971 10 40 ADCB CO[C@@H]1OC(=O)C(Cl)=C1N=[N+]=[N-] 5567345 VMOMRLSTAQQFAS-RXMQYKEDSA-N 189.558 1.276 10 40 ADCB CC(=O)C(=O)c1ccc(F)cc1 15443479 SUYYALHDOSIMTI-UHFFFAOYSA-N 166.151 1.597 10 40 ADCB in-vitro O=C1CC(=O)c2ccccc2C1=O 116821141 SLJWCCMDGTZEGQ-UHFFFAOYSA-N 174.155 1.025 10 40 ADCB CC(=O)C(=O)c1cccc(F)c1 58518064 FVXJGNSSBYPBFW-UHFFFAOYSA-N 166.151 1.597 10 40 ADCB [N-]=[N+]=NCC1(O)CCCCC1 83586230 YPJPTBSTUHTGAD-UHFFFAOYSA-N 155.201 1.992 10 40 ADCB CO[C@]1(C)C=C[C@](C)(OC)O1 5736216 MYPFDGJQUXKSFK-OCAPTIKFSA-N 158.197 1.298 10 40 ADCB COc1ccc(N2CCCC2)cc1N 22121956 LOFZWGMNZOSHOA-UHFFFAOYSA-N 192.262 1.878 10 40 ADCB CC(=S)C1CC1 148548543 SIFMNNCAEYQIMI-UHFFFAOYSA-N 100.186 1.786 10 40 ADCB [N-]=[N+]=CC(=O)c1ccc(Cl)cc1 5411845 ZDKVKKYKIPGOBL-UHFFFAOYSA-N 180.594 1.823 10 40 ADCB CN1CCc2cc(CN)ccc21 19722086 BLBSHOZNEJRWRD-UHFFFAOYSA-N 162.236 1.138 10 40 ADCB in-vitro CCOc1ccc(C=O)c(O)c1O 37594086 WOSWBATZOUYEOH-UHFFFAOYSA-N 182.175 1.309 10 40 ADCB C[C@H](NN)c1cc(F)cc(F)c1O 104572344 DMZHDHPWIYQYCT-BYPYZUCNSA-N 188.177 1.195 10 40 ADCB CC(=O)CCCN=[N+]=[N-] 36437543 DKVGVVHAWZMYAR-UHFFFAOYSA-N 127.147 1.666 10 40 ADCB CN1CCc2cccc(O)c2C1 14724198 SVLXGEARAXXBSX-UHFFFAOYSA-N 163.220 1.380 10 40 ADCB C[C@H]1C/C(=C/N=[N+]=[N-])C(=O)O1 6480800 LJGZFBZEVMHKPI-BNWFAOCJSA-N 153.141 1.516 10 40 ADCB CCN(CC)c1ccc(CNN)cc1 95870030 YYWRMUCIUIMOGD-UHFFFAOYSA-N 193.294 1.496 10 40 ADCB O=C1CCc2c1ccc(O)c2O 78808769 VZODOCRNFNMTMB-UHFFFAOYSA-N 164.160 1.227 10 40 ADCB in-vitro CC1(C)O[C@H]2OCC[C@@H](N=[N+]=[N-])[C@H]2O1 5495862 NBLSLMSVDILREX-FSDSQADBSA-N 199.210 1.563 10 40 ADCB Nc1ccc(Cc2ncon2)cc1 217694483 SCFIOIPXVQVDFG-UHFFFAOYSA-N 175.191 1.243 10 40 ADCB [N-]=[N+]=NCC(=O)c1ccc(O)cc1 100475784 JGEUWOSZJOFDAS-UHFFFAOYSA-N 177.163 1.885 10 40 ADCB CCOC(=O)/N=N\C(=O)OCC 12360039 FAMRKDQNMBBFBR-FPLPWBNLSA-N 174.156 1.752 10 40 ADCB [N-]=[N+]=NC[C@@H](O)c1ccco1 75456949 VPWKCIDWCKBFKD-RXMQYKEDSA-N 153.141 1.623 10 40 ADCB [N-]=[N+]=NC[C@H](O)c1ccccn1 75456957 JDGZWOSHKKGJSV-ZETCQYMHSA-N 164.168 1.425 10 40 ADCB COCC(C)=S 202371947 LYSQEBONHZEHJG-UHFFFAOYSA-N 104.174 1.023 10 40 ADCB [N-]=[N+]=NCC(=O)[C@H]1CCCOC1 217684676 FOEOJEXUDGIDNH-LURJTMIESA-N 169.184 1.292 10 40 ADCB CN(CCO)/N=N/c1ccccc1 18211929 UTOPHVHLAPIZON-ZHACJKMWSA-N 179.223 1.609 10 40 ADCB N[C@@H]1CCc2cccc(O)c21 26162425 MAYMVHAVYDCEHG-SSDOTTSWSA-N 149.193 1.338 10 40 ADCB [N-]=[N+]=NC[C@H]1CCCN1 90366949 LALQVQUNUJNEST-RXMQYKEDSA-N 126.163 1.049 10 40 ADCB C[C@@H](NN)c1ccc(F)cc1O 62748738 DOKVWJNUGCQRBG-RXMQYKEDSA-N 170.187 1.056 10 40 ADCB CSCC(=O)c1ccc(O)c(O)c1 34133121 QCNZQIFOEXLRDS-UHFFFAOYSA-N 198.243 1.644 10 40 ADCB Nc1ccc(NCCCC(=O)O)cc1 59540322 JUMJUXBRZSLRRE-UHFFFAOYSA-N 194.234 1.546 10 40 ADCB in-vitro O=C1CCC(=O)c2ccccc21 100258222 ZWGGJMFMHQHTFR-UHFFFAOYSA-N 160.172 1.846 10 40 ADCB COCCOCc1ccc(N)cc1 19262910 XPSJNVWRACBZSH-UHFFFAOYSA-N 181.235 1.432 10 40 ADCB [N-]=[N+]=CC(=O)Cc1ccccc1 3882853 YBFLCCYMUGRHSS-UHFFFAOYSA-N 160.176 1.099 10 40 ADCB CC[C@@H](NN)c1cc(C)ccc1O 104565738 FPDJBUGRJKPKDJ-SECBINFHSA-N 180.251 1.615 10 40 ADCB CN(C)c1ccc2c(c1)OCO2 66091422 GROPYPAEPIBAAR-UHFFFAOYSA-N 165.192 1.481 10 40 ADCB CSc1ncc(C(=O)O)s1 82399032 BWCOHLFKFURXKL-UHFFFAOYSA-N 175.234 1.563 10 40 ADCB O=C1C[C@H]2CCCC[C@@H]2CC1=O 1683885 XPTOEZHFSNIFGD-HTQZYQBOSA-N 166.220 1.725 10 40 ADCB CCC(=O)N(C)c1ccc(N)cc1 20374173 GNQLYIOPOBUPER-UHFFFAOYSA-N 178.235 1.642 10 40 ADCB C[C@H](NN)c1ccc(F)cc1O 62748737 DOKVWJNUGCQRBG-YFKPBYRVSA-N 170.187 1.056 10 40 ADCB [N-]=[N+]=NCC(=O)Nc1nccs1 102917905 NGRHAELFGJRQPK-UHFFFAOYSA-N 183.196 1.392 10 40 ADCB CC1(C)[C@]2(C)CC[C@@]1(C)C(=O)C2=O 17824094 QUDKFIWKJQTMJN-PHIMTYICSA-N 180.247 1.971 10 40 ADCB Nc1ccc(NC[C@H]2CCCO2)cc1 5606174 WPYPITRUPFKTLT-LLVKDONJSA-N 192.262 1.860 10 40 ADCB CCN1CCC[C@](O)(CN=[N+]=[N-])C1 217584191 MWFDPNMTGJRQAY-QMMMGPOBSA-N 184.243 1.144 10 40 ADCB COP(=O)(N=[N+]=[N-])OC 39594542 WPZJBKFILDMTCO-UHFFFAOYSA-N 151.062 1.698 10 40 ADCB NNCc1c(O)ccc2ccccc12 89211799 LHLOQXNUIPWNGT-UHFFFAOYSA-N 188.230 1.509 10 40 ADCB Cc1cc(O)c([C@@H](C)NN)cc1C 104567808 ALXYXZLBPFHJOT-MRVPVSSYSA-N 180.251 1.533 10 40 ADCB Cc1cccc2c1NS(=O)(=O)N2 2524419 PPQHHNDXEMBSKB-UHFFFAOYSA-N 184.220 1.077 10 40 ADCB O=C1CC(=O)c2cc(F)c(F)cc21 1772820668 HDMHJXOJLIYDFU-UHFFFAOYSA-N 182.125 1.734 10 40 ADCB [N-]=[N+]=N[C@@H]1CCSC1 405419096 PFGTWNUJWHOPNJ-SCSAIBSYSA-N 129.188 1.802 10 40 ADCB Oc1cc2c(cc1O)CCN=C2 100004199 PWCQVMIYUGOTLG-UHFFFAOYSA-N 163.176 1.073 10 40 ADCB in-vitro Cc1occc1-c1cc(N)[nH]n1 19470128 QCYKAHHHXZBTIF-UHFFFAOYSA-N 163.180 1.560 10 40 ADCB NCCCc1ccc(N)cc1 39048625 OMNVECQLILUEFL-UHFFFAOYSA-N 150.225 1.160 10 40 ADCB O=C1CSC(=S)N1c1ccco1 1319293 OUDCIOTVDQZWOP-UHFFFAOYSA-N 199.256 1.644 10 40 ADCB Nc1ccc(-n2cc(CF)nn2)cc1 107263283 PFNRQMPUDCRSEO-UHFFFAOYSA-N 192.197 1.319 10 40 ADCB Cc1ncnn1-c1ccc(N)cc1 39322637 HZLUYSJQYXWRNC-UHFFFAOYSA-N 174.207 1.158 10 40 ADCB [N-]=[N+]=C1C(=O)[C@@H]2C[C@@H]3C[C@@H]1C[C@H]2C3 102962009 CDKYCXBMVDJPOJ-LXGUWJNJSA-N 176.219 1.292 10 40 ADCB CN(C)/N=N\c1cccc(C(=O)O)c1 17021129 BCPNATPABYLXNW-KHPPLWFESA-N 193.206 1.945 10 40 ADCB Nc1ccnc2c1C(=O)c1ccccc1-2 36064640 XLBASSHHEKJMNR-UHFFFAOYSA-N 196.209 1.875 10 40 ADCB CC(=O)C(=O)c1ccsc1 307540619 NBOFQDGWCRWTCE-UHFFFAOYSA-N 154.190 1.520 10 40 ADCB [N-]=[N+]=c1c(=O)c2cccc3cccc1c32 4127754 VJAKCISTGXSALV-UHFFFAOYSA-N 194.193 1.359 10 40 ADCB COc1ccc(O)c([C@H](C)N)c1 22141101 IZKMMTUNVKTMBW-LURJTMIESA-N 167.208 1.421 10 40 ADCB in-vitro [N-]=[N+]=N[C@H]1C=CC[C@@H](C(=O)O)C1 35904571 LTUSSIYFBSMQDT-RITPCOANSA-N 167.168 1.716 10 40 ADCB Nc1ccc(N2CC[C@H](CO)C2)cc1 96526625 PMKZIUSDKOOKMP-VIFPVBQESA-N 192.262 1.087 10 40 ADCB CC(=O)C(=[N+]=[N-])C(=O)c1ccccc1 4765141 CYYVRGUWUAFEDN-UHFFFAOYSA-N 188.186 1.129 10 40 ADCB COC(=O)c1sc(OC)cc1O 116124 JWVGLUKLEKSZEL-UHFFFAOYSA-N 188.204 1.249 10 40 ADCB CCN(CC)CCN=[N+]=[N-] 42390337 OGUPQWIGBVGEOG-UHFFFAOYSA-N 142.206 1.639 10 40 ADCB O=C1C(=O)[C@@H]2CC[C@H]1c1ccccc12 101047641 DSDLMLZIMHBXQJ-AOOOYVTPSA-N 186.210 1.799 10 40 ADCB NC(=O)c1sc2c(c1O)CCCC2 96029623 RYJYHIJPKFVXPK-UHFFFAOYSA-N 197.259 1.431 10 40 ADCB N#C[C@H]1Cn2ccc3cccc(c32)C1=O 197947 LINHVPOSFQWOBY-VIFPVBQESA-N 196.209 1.977 10 40 ADCB Cc1nc2cc(O)c(O)cc2[nH]1 95924604 AXUDYYPUJZTLSH-UHFFFAOYSA-N 164.164 1.283 10 40 ADCB C[C@@H](Cc1ccc(N)cc1)C(=O)O 95348111 VRWJTABCZGMWOS-ZETCQYMHSA-N 179.219 1.532 10 40 ADCB in-vitro CCc1ccc(-c2cc(N)[nH]n2)n1C 225970788 HPJZEISCGKGWDJ-UHFFFAOYSA-N 190.250 1.560 10 40 ADCB COC(=O)[C@@H](C)Oc1ccc(N)cc1 31896785 ZVSWNRLLGFXPRF-SSDOTTSWSA-N 195.218 1.209 10 40 ADCB S=C1C=CCC1 115660634 VWGKGYWOHZQITB-UHFFFAOYSA-N 98.170 1.706 10 40 ADCB CN(C)Cc1cccc([N+](=O)[O-])c1O 4899126 SMDHMIAGXJYMKY-UHFFFAOYSA-N 196.206 1.362 10 40 ADCB Nc1ccc(Oc2cccnn2)cc1 52831431 BVBDCABSXKPGDN-UHFFFAOYSA-N 187.202 1.851 10 40 ADCB in-vitro NCc1cc(F)c(F)cc1O 199555088 IEZTTXWIPNNLCA-UHFFFAOYSA-N 159.135 1.129 10 40 ADCB NCCc1c[nH]c2cc(O)c(O)cc12 2008289 SKOKLDQYOKPCPU-UHFFFAOYSA-N 192.218 1.080 10 40 ADCB CC(=O)N1CCc2cccc(O)c2C1 40434598 OJWXEAAIIQCQFH-UHFFFAOYSA-N 191.230 1.297 10 40 ADCB in-vitro Cc1ccc(O)c(O)c1O 6070738 PHZREHARUPHHCU-UHFFFAOYSA-N 140.138 1.112 10 40 ADCB in-vitro CC(C)C[C@@H](O)CN=[N+]=[N-] 217584477 MMNCDXDUXCHRGI-ZCFIWIBFSA-N 143.190 1.704 10 40 ADCB Nc1ccc(N=O)cc1 5420834 SALQMMXSINGXMI-UHFFFAOYSA-N 122.127 1.667 10 40 ADCB [N-]=[N+]=NC[C@@H](O)C1CC1 130780831 GSVSQUAQGJOOEJ-RXMQYKEDSA-N 127.147 1.068 10 40 ADCB Oc1c(O)c(O)c2ccccc2c1O 1593019 PYNVYLAZKQQFLK-UHFFFAOYSA-N 192.170 1.662 10 40 ADCB C/N=N/Nc1ccc(C(N)=O)cc1 18011402 OCUUHWNHDIMWCD-UHFFFAOYSA-N 178.195 1.194 10 40 ADCB CNCc1ccc2c(c1)OCCN2C 12370160 CWSXODDBZQHSTB-UHFFFAOYSA-N 192.262 1.235 10 40 ADCB COC[C@H](N)c1ccc(F)cc1O 97758859 SYBFXMZDBNUWEH-QMMMGPOBSA-N 185.198 1.178 10 40 ADCB Nc1ccc(Oc2nncs2)cc1 69967071 IPJQHEBFJPLRLZ-UHFFFAOYSA-N 193.231 1.913 10 40 ADCB CSc1ncc(CN)s1 82850232 FBRATFFUSRUTPO-UHFFFAOYSA-N 160.267 1.324 10 40 ADCB C[N+](C)(C)c1ccc2c(c1)OCO2 66091421 YSZNBGBSIRSHJE-UHFFFAOYSA-N 180.227 1.612 10 40 ADCB CC(C)N1CCC(=S)CC1 228948146 HMBAWVNHTUORJX-UHFFFAOYSA-N 157.282 1.861 10 40 ADCB CN1C(=O)/C(=C/Cl)SC1=S 1690539 HLVDDDNYBKHECP-IHWYPQMZSA-N 193.680 1.557 10 40 ADCB CC1(C)C(=O)C(=O)[C@H]2CCCC[C@@H]21 1727928 SZQUHNBYDYDHDW-YUMQZZPRSA-N 180.247 1.971 10 40 ADCB O=Cc1cnc2cc(O)c(O)cc2c1 685937538 JHRABRZGFCMUEL-UHFFFAOYSA-N 189.170 1.459 10 40 ADCB Nc1ccc(CC2CCNCC2)cc1 23508888 BLNHLPPJDFYMDH-UHFFFAOYSA-N 190.290 1.811 10 40 ADCB COc1ccc2c(c1O)CN(C)CC2 3847387 KFTZCBYXLNSGBP-UHFFFAOYSA-N 193.246 1.389 10 40 ADCB CC1(CN=[N+]=[N-])COC1 38301388 XVLDLRUWOGLKIT-UHFFFAOYSA-N 127.147 1.333 10 40 ADCB in-vitro CCNc1ccc(N)cc1 20381718 SKIBELYSXFYZPS-UHFFFAOYSA-N 136.198 1.701 10 40 ADCB COC(=O)c1cscc1O 39241148 LYDBGZWFDPWYOF-UHFFFAOYSA-N 158.178 1.240 10 40 ADCB C[C@H]1C[C@@H](C)C2=NOS3=C2C1=NO3 12432982 JWELPGQDALCCAS-YUOUKPTJSA-N 198.247 1.706 10 40 ADCB Nc1ccc(-n2ccc(O)n2)cc1 80225799 DBFTZDQEAUSINW-UHFFFAOYSA-N 175.191 1.160 10 40 ADCB COC(=O)c1c(O)csc1C 85223765 OWTVSGXLWIBBPO-UHFFFAOYSA-N 172.205 1.549 10 40 ADCB N#CN=[N+]([O-])c1ccc(C(=O)O)cc1 104190211 LDRFVNKBORCKQS-UHFFFAOYSA-N 191.146 1.460 10 40 ADCB Nc1ccc(C[C]2COC(=O)N2)cc1 1560407557 RMBJROYRHROLGR-UHFFFAOYSA-N 191.210 1.083 10 40 ADCB CO[C@@]1(C)C=C[C@](C)(OC)O1 5736217 MYPFDGJQUXKSFK-HTQZYQBOSA-N 158.197 1.298 10 40 ADCB Cc1nnc(Cc2ccc(N)cc2)o1 10337164 VCUCDKNQQBETPT-UHFFFAOYSA-N 189.218 1.551 10 40 ADCB [N-]=[N+]=NCCCN1CCOCC1 42415733 ZURZJULJBLMFPF-UHFFFAOYSA-N 170.216 1.019 10 40 ADCB Nc1ccc(CCn2cccn2)cc1 35677209 RBDNQAPPFGUXPO-UHFFFAOYSA-N 187.246 1.708 10 40 ADCB CN(C)c1ccc2c(c1)CCN2 21948965 LGAWJAFXFJNWOZ-UHFFFAOYSA-N 162.236 1.721 10 40 ADCB CN(C)CCNc1ccc(N)cc1 20381695 GCRJWXMMJFWXRP-UHFFFAOYSA-N 179.267 1.242 10 40 ADCB COc1ccc2c(c1)C(=O)CCN2C 71482340 VVMQFOOLHMRQTL-UHFFFAOYSA-N 191.230 1.718 10 40 ADCB in-vitro Nc1ccc(OCc2nnco2)cc1 165520261 DSJUNBDDPDLWLI-UHFFFAOYSA-N 191.190 1.231 10 40 ADCB CC(C)(N)Cc1ccc(N)cc1 1698308 GVKXPMXVIMAJIV-UHFFFAOYSA-N 164.252 1.549 10 40 ADCB CCc1cc(O)c(C(=O)OC)s1 96528515 QWRJIWQGMKZMLQ-UHFFFAOYSA-N 186.232 1.803 10 40 ADCB CN1CCc2cc(O)c(O)cc2C1 1563568 WETXYFNVBDLWIW-UHFFFAOYSA-N 179.219 1.086 10 40 ADCB endogenous,in-man CC1(C)C(=O)C(=O)[C@@H]2CCCC[C@H]21 1727925 SZQUHNBYDYDHDW-HTQZYQBOSA-N 180.247 1.971 10 40 ADCB CC(=O)C(=O)CC(C)C 2019498 PQCLJXVUAWLNSV-UHFFFAOYSA-N 128.171 1.191 10 40 ADCB endogenous,in-man [N-]=[N+]=NCCF 87776248 LAZLFOJNNMFIGO-UHFFFAOYSA-N 89.073 1.266 10 40 ADCB Cc1c(/N=N/N(C)C)cc[n+]([O-])c1C 18069077 FZLNNOSUGLWXDB-ZHACJKMWSA-N 194.238 1.497 10 40 ADCB CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2=[N+]=[N-] 100167891 SXDZTOIWUJMSIH-WKEGUHRASA-N 178.235 1.682 10 40 ADCB [N-]=[N+]=N[C@H]1COCC1(F)F 1857783753 CDMNZKWBRWDYOG-VKHMYHEASA-N 149.100 1.331 10 40 ADCB NCc1cc(C(F)(F)F)ccc1O 36949367 GXCFFSXZUVQDIF-UHFFFAOYSA-N 191.152 1.870 10 40 ADCB CN(C(=O)C1CC1)c1ccc(N)cc1 26516415 KMMDFRQPJNHPJN-UHFFFAOYSA-N 190.246 1.642 10 40 ADCB [N-]=[N+]=NC[C@H]1CCCO1 34514726 BUAAYMXHYIEKND-RXMQYKEDSA-N 127.147 1.476 10 40 ADCB C[C@@H](Oc1ccc(N)cc1)C(=O)O 8702165 VJYRXSCKENWETD-ZCFIWIBFSA-N 181.191 1.121 10 40 ADCB NC(=O)/N=N/c1ccccc1 18057766 VINUDYBFITYSGJ-MDZDMXLPSA-N 149.153 1.849 10 40 ADCB