smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(=O)oc2c(CN(C)C)c(O)ccc12 140907 MCRZGRPWUSQQLP-UHFFFAOYSA-N 233.267 1.869 10 50 BDCA Nc1ccc(OCC(=O)N2CCCCC2)cc1 8306763 LBCGJRYQWQTFIX-UHFFFAOYSA-N 234.299 1.660 10 50 BDCA Cc1ccc(N2NC(=O)CC2=O)cc1C 50792 XWLIFZHBTPRPDW-UHFFFAOYSA-N 204.229 1.071 10 50 BDCA C[C@H]1CC(=O)NN=C1c1ccc(N)cc1 5141769 GDMRFHZLKNYRRO-ZETCQYMHSA-N 203.245 1.129 10 50 BDCA in-vitro CCc1cccc(CN2CC[C@H](C(N)=O)C2)c1O 585091337 MXSCVCNLLBDUDJ-LBPRGKRZSA-N 248.326 1.262 10 50 BDCA O=C1C(=O)C2[C@H]3C[C@H]4C5C6C(C53)[C@H]2C[C@@H]6C14 104301076 YJHITODOFQBJPO-SVILWJKNSA-N 214.264 1.148 10 50 BDCA O=[N+]([O-])/C=C\c1cc(O)c(O)cc1[N+](=O)[O-] 90367320 CRZSVYVRNQBKHH-UPHRSURJSA-N 226.144 1.253 10 50 BDCA Nc1ccc(CCC(=O)NC2CC2)cc1 1428462 ZFQIJCPXBCHLEE-UHFFFAOYSA-N 204.273 1.480 10 50 BDCA in-vitro O=C1NC(=S)S/C1=C\c1cccc(O)c1 12407284 ZCQNEHSJTBPNPT-YVMONPNESA-N 237.305 1.881 10 50 BDCA CN(Cc1cn(C)nn1)Cc1ccccc1O 761679471 CRCRMLVZHTXRQT-UHFFFAOYSA-N 232.287 1.153 10 50 BDCA COc1cccc(CN2CCC[C@@H](O)C2)c1O 4988147 ZHVNIVOWGCSECK-LLVKDONJSA-N 237.299 1.358 10 50 BDCA O=C1NC(=S)N=C(O)/C1=C/c1ccc(O)cc1 4551021 DLIHQVDPAHPETM-UHFFFAOYSA-N 248.263 1.147 10 50 BDCA CC[C@H](CO)NCc1ccc(N(C)C)cc1 4856301 VWAWBDLFVYIWOA-GFCCVEGCSA-N 222.332 1.613 10 50 BDCA O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21 3847495 GUEIZVNYDFNHJU-UHFFFAOYSA-N 240.214 1.873 10 50 BDCA biogenic,in-vivo COC(=O)[C@@H](NCc1ccccc1O)C(C)C 34751641 LMYFKQMULAOCNF-LBPRGKRZSA-N 237.299 1.679 10 50 BDCA NC(=O)CCSC(=S)NCc1ccco1 2703277 IMMLRCZMGUEYTN-UHFFFAOYSA-N 244.341 1.263 10 50 BDCA COc1ccc(/N=N/c2c(N)n[nH]c2N)cc1 18176331 QNRNTYHAOBVOKW-BUHFOSPRSA-N 232.247 1.998 10 50 BDCA CC(C)(C)OC(=O)N[C@@H](CN=[N+]=[N-])C(=O)O 38868158 KIFVOLVBGXELHT-YFKPBYRVSA-N 230.224 1.275 10 50 BDCA O=C1C(=O)[C@]23CC=CC[C@@]2(CCCC3)C1=O 101044107 CQKNEAQLVZAGAO-CHWSQXEVSA-N 218.252 1.604 10 50 BDCA COc1ccccc1CC(=S)C(=O)O 408472 QLIQFZZAQRLEPH-UHFFFAOYSA-N 210.254 1.692 10 50 BDCA O=C1NC(=S)S/C1=C\c1cccnc1 977255 WCMBSDRTRVIVGG-DAXSKMNVSA-N 222.294 1.570 10 50 BDCA in-vitro CC(C)(C)OC(=O)N[C@@H](CCN=[N+]=[N-])C(=O)O 57990072 IHUIGGNXSPZEEI-LURJTMIESA-N 244.251 1.665 10 50 BDCA [N-]=[N+]=NCc1ncccc1C(=O)n1ccnc1 725236935 QPSQVTFTPHUCEH-UHFFFAOYSA-N 228.215 1.777 10 50 BDCA CC(=O)Nc1ccc(O)c(CN(C)C)c1 1760444 IUVBAHXLBOTWMB-UHFFFAOYSA-N 208.261 1.412 10 50 BDCA Cc1cc(/C=C2\C(=O)NC(=O)N=C2O)c(C)[nH]1 3002706 LCXLZDYBAVKPBT-UHFFFAOYSA-N 233.227 1.221 10 50 BDCA COc1ccc(CN2CCN(C)CC2)c(O)c1 22455276 DMGIMUWBHPSJIP-UHFFFAOYSA-N 236.315 1.148 10 50 BDCA [N-]=[N+]=N[C@@H](COCc1ccccc1)C(=O)O 104235163 PKDMVXDVKOWUKJ-VIFPVBQESA-N 221.216 1.967 10 50 BDCA Oc1cc(Br)cc(F)c1O 35855125 NTMLYGHAJRXVMB-UHFFFAOYSA-N 206.998 1.999 10 50 BDCA in-vitro Nc1ccc(CC(=O)N2CCCC2)cc1 12481384 OZDIAFWIIAECIL-UHFFFAOYSA-N 204.273 1.434 10 50 BDCA in-vitro CC[C@@H](NC(C)C)[C@@H](O)c1ccc(O)c(O)c1 402981 HUYWAWARQUIQLE-MFKMUULPSA-N 239.315 1.908 10 50 BDCA biogenic,world O=c1oc2c(O)c(O)ccc2c2c1CCC2 2956058 DFXAPFLDYOBSDI-UHFFFAOYSA-N 218.208 1.693 10 50 BDCA biogenic CC[C@@H](CO)NCc1ccc(N(C)C)cc1 4856299 VWAWBDLFVYIWOA-LBPRGKRZSA-N 222.332 1.613 10 50 BDCA COc1ccc(NC=C2C(=O)NN=C2C)cc1 2041706307 SIKCTZOCSDYCFL-UHFFFAOYSA-N 231.255 1.497 10 50 BDCA O=C1C(=O)C2[C@H]3C=C[C@@H]4C1[C@H]1C=C[C@@H]2C1C43 100940692 OLGOWVHNDGMLKK-ILVOXQTCSA-N 212.248 1.235 10 50 BDCA CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)C(=O)C2=O 1811101 MFGSQXUNSUJWPZ-MNOVXSKESA-N 210.229 1.036 10 50 BDCA biogenic,in-vitro CN(C)[C@H]1CCCN(c2ccc(N)cc2)C1 66054555 SQTUPDJOXRJLPO-ZDUSSCGKSA-N 219.332 1.799 10 50 BDCA in-vitro Cc1ccc(O)c(C2=NN(C)C(=O)CC2)c1 5542422 YOXLOJFPIWJIPZ-UHFFFAOYSA-N 218.256 1.657 10 50 BDCA O=C1CSC(=S)N1c1ccc(O)cc1 966840 YUUFJQSSWHKSBR-UHFFFAOYSA-N 225.294 1.757 10 50 BDCA in-vitro CC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)C1=O 214074331 FHYCHIZDPDPUCA-ZJUUUORDSA-N 216.236 1.517 10 50 BDCA C=CC(=O)N[C@H]1CCN(c2ccc(OC)cc2)C1 1335287730 PSWUADGLQABFPJ-NSHDSACASA-N 246.310 1.576 10 50 BDCA Cc1cc(C)c(CN2CCOCC2)c(O)c1 12953893 YQOZOAAEHOXIRK-UHFFFAOYSA-N 221.300 1.841 10 50 BDCA CC(C)NCC(=O)c1ccc(O)c(O)c1 53193262 BIQMIYWSZZTXEX-UHFFFAOYSA-N 209.245 1.279 10 50 BDCA biogenic,in-vitro C[C@@H]1[C@@H]([N+](=O)[O-])C12C(=O)c1ccccc1C2=O 292307 ACGFQGQTKRISRU-HZGVNTEJSA-N 231.207 1.347 10 50 BDCA COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccco1 112496 OKNCHAGRSWNMBF-YFHOEESVSA-N 247.250 1.582 10 50 BDCA CC1=NNC(=O)C1=CNCc1cccs1 1857777766 HUZMMNZVRKUOEB-UHFFFAOYSA-N 221.285 1.227 10 50 BDCA Nc1ccc(NC(=O)CSCC(=O)O)cc1 392054 JVWAJWJJJCITFP-UHFFFAOYSA-N 240.284 1.025 10 50 BDCA O=C(CC1CC1)NCCc1ccc(O)c(O)c1 122599557 YXQWMJAALMRLML-UHFFFAOYSA-N 235.283 1.557 10 50 BDCA COc1ccc(CN(C)CCN(C)C)c(O)c1 19635132 SIBAUIJJBRLJDQ-UHFFFAOYSA-N 238.331 1.394 10 50 BDCA CCC(=O)N1CCN(c2ccc(OC)cc2)CC1 4749844 XBXDJVNKXNMNNM-UHFFFAOYSA-N 248.326 1.754 10 50 BDCA Cc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1 447200 JPJWJZPIXBFQJZ-YFHOEESVSA-N 244.250 1.087 10 50 BDCA O=C(O)[C@H]1CS[C@@H](c2ccccc2O)N1 87068 APAUAYLVDHNFBF-APPZFPTMSA-N 225.269 1.180 10 50 BDCA Nc1ccc(NC(=O)c2ccccn2)cc1 330774 RALBTYIQUXBZBK-UHFFFAOYSA-N 213.240 1.916 10 50 BDCA COc1cccc(CN2CCN(C)CC2)c1O 19359755 NYTXUTWIFKJTSG-UHFFFAOYSA-N 236.315 1.148 10 50 BDCA CCc1cccc(CN2CC[C@@H](C(N)=O)C2)c1O 585091336 MXSCVCNLLBDUDJ-GFCCVEGCSA-N 248.326 1.262 10 50 BDCA OCCNCc1ccc(N2CCCC2)cc1 2178153 SQVKHDHLEOWGKZ-UHFFFAOYSA-N 220.316 1.369 10 50 BDCA O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1 4987106 FHQJAMUJPVTFPX-UHFFFAOYSA-N 238.243 1.133 10 50 BDCA C[C@@H](N)C(=O)NCc1ccc2c(c1)CCCN2C 166475846 REFLUVKDOILXFI-SNVBAGLBSA-N 247.342 1.032 10 50 BDCA COc1cccc(NC=C2C=NNC2=O)c1 2041706302 QKRRCXXUXVTIRA-UHFFFAOYSA-N 217.228 1.107 10 50 BDCA COC(=O)Cc1cc(N(C)C)ccc1[N+](=O)[O-] 669371093 CCDGZYHFLOMVAJ-UHFFFAOYSA-N 238.243 1.376 10 50 BDCA Oc1ccccc1CN1CCC[C@@H](O)C1 8380215 LUGQSRBKZKVHGU-LLVKDONJSA-N 207.273 1.349 10 50 BDCA COc1ccc(/C=C2\SC(N)=NC2=O)cc1 12416847 VLWZKYOCVFKBBT-TWGQIWQCSA-N 234.280 1.624 10 50 BDCA O=C1C(=O)[C@@]23CC=CC[C@@]2(CCCC3)C1=O 45070392 CQKNEAQLVZAGAO-BETUJISGSA-N 218.252 1.604 10 50 BDCA O=Cc1cc(O)c(O)c(Br)c1 1871905 GVSGSHGXUXLQNS-UHFFFAOYSA-N 217.018 1.673 10 50 BDCA biogenic,in-vitro Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O 5224786 CNWWMJSRHGXXAX-UHFFFAOYSA-N 239.230 1.750 10 50 BDCA in-vitro Cc1ccc(C)n1N1C(=O)CSC1=S 4949387 LFGJIDLTSPZCRF-UHFFFAOYSA-N 226.326 1.601 10 50 BDCA O=C(NCCc1ccc(O)c(O)c1)C(F)(F)F 3199443 JJYLBMVSKRNRPC-UHFFFAOYSA-N 249.188 1.319 10 50 BDCA NC1=NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S1 973328 DYDDHDYEKOMLGR-VMPITWQZSA-N 249.251 1.524 10 50 BDCA CCOC(=O)C(C)(C)Oc1ccc(N)cc1 35246680 DTDFMMOVVFVLMZ-UHFFFAOYSA-N 223.272 1.989 10 50 BDCA CCN(CC)c1ccc(CNn2cnnc2)cc1 530769 XPWPVNDUQYDSMR-UHFFFAOYSA-N 245.330 1.868 10 50 BDCA COc1ccc(N2CC3(CNC3)C2)cc1 238393287 FGYSDGBSFHRJAZ-UHFFFAOYSA-N 204.273 1.105 10 50 BDCA C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1O 294699 FQYYLTFKUMNQRU-UHFFFAOYSA-O 211.241 1.507 10 50 BDCA CN(C)c1ccc(CN2CCC(N)CC2)cc1 15423798 CZEBDZMBUKUETA-UHFFFAOYSA-N 233.359 1.676 10 50 BDCA Nc1sccc1C(=O)N1CCCCC1 6253016 URCQHFDULCKXQL-UHFFFAOYSA-N 210.302 1.956 10 50 BDCA in-vitro Nc1ccc(N2C(=O)[C@H]3CCCN3C2=O)cc1 37515027 SVBXOWKQYPDWOX-SNVBAGLBSA-N 231.255 1.200 10 50 BDCA O=C1NN=CC1=CNc1ccc([N+](=O)[O-])cc1 1857777780 WKZRCOKBOUFSBS-UHFFFAOYSA-N 232.199 1.006 10 50 BDCA C[C@@H](N)c1ccc(N2CCOCC2)cc1 1304657 NQOHGGYEBXCWJV-SNVBAGLBSA-N 206.289 1.543 10 50 BDCA in-vitro O=c1cccc2cc(O)c(O)c(O)c2c1O 13132551 WDGFFVCWBZVLCE-UHFFFAOYSA-N 220.180 1.022 10 50 BDCA biogenic,in-vivo CC(=O)NC(NC(C)=O)c1ccc(N(C)C)cc1 388902 YYPJDXAXWCIFEK-UHFFFAOYSA-N 249.314 1.023 10 50 BDCA CNC(=O)N1CCN(c2ccc(OC)cc2)CC1 9875554 VGEITGDKYUEJOP-UHFFFAOYSA-N 249.314 1.157 10 50 BDCA Cn1cccc1/C=C1\SC(S)=NC1=O 12403082 XGKKCKXHCWLNFT-ALCCZGGFSA-N 224.310 1.925 10 50 BDCA COC(=O)/C=C/c1ccc(N(C)C)cc1 5140506 ZKGVSZCAHWJHDJ-RMKNXTFCSA-N 205.257 1.939 10 50 BDCA CN1CCN(Cc2ccc(N(C)C)cc2)CC1 19362314 GTWJUURZOSEDLI-UHFFFAOYSA-N 233.359 1.500 10 50 BDCA Nc1ccc(-n2cccc(C(=O)O)c2=O)cc1 575419762 LJDCLJIHYNEQTH-UHFFFAOYSA-N 230.223 1.118 10 50 BDCA CCc1cc(=O)oc2c(O)c(O)ccc12 615051 HQQDEMPEVPICJD-UHFFFAOYSA-N 206.197 1.767 10 50 BDCA biogenic CN(C)CCN(C)Cc1ccc(N(C)C)cc1 19362301 CQLNDPSCRUUGLF-UHFFFAOYSA-N 235.375 1.746 10 50 BDCA Nc1cc2c(cc1N)C(=O)c1ccccc1C2=O 4824633 QLYNDPSMXHPWNH-UHFFFAOYSA-N 238.246 1.626 10 50 BDCA COc1ccc(N2CCN[C@@H](C)C2)cc1 16944681 IYVXIVANRDSBDT-JTQLQIEISA-N 206.289 1.493 10 50 BDCA COc1cccc(CN2CCC(O)CC2)c1O 4989012 GDTKZOFOSKORHO-UHFFFAOYSA-N 237.299 1.358 10 50 BDCA Nc1ccc(-n2cc(C(=O)O)cn2)cc1 33487288 WUUZVOIWQPVTIO-UHFFFAOYSA-N 203.201 1.153 10 50 BDCA in-vitro C[C@H]1CN(Cc2ccc(N)cc2)C[C@H](C)O1 19798428 BRINXNYVAZTPDR-QWRGUYRKSA-N 220.316 1.878 10 50 BDCA Nc1ccc(CN2CCC(CO)CC2)cc1 36882933 ZWVNZSBNYYVKIM-UHFFFAOYSA-N 220.316 1.473 10 50 BDCA in-vitro CN[C@H](C)c1ccc(N2CCOCC2)cc1 22862985 VTFHAOAYZBUAIF-LLVKDONJSA-N 220.316 1.804 10 50 BDCA CC(C)NC[C@H](O)c1ccc(O)c(O)c1 56652 JWZZKOKVBUJMES-NSHDSACASA-N 211.261 1.129 10 50 BDCA endogenous,fda [N-]=[N+]=NCCC(=O)N1CCC(C(=O)O)CC1 952963286 FQKAQAWJMFOXFV-UHFFFAOYSA-N 226.236 1.010 10 50 BDCA CC(C)COC(=O)c1cc(O)c(O)c(O)c1 1729187 UCLHVCFKZSLALE-UHFFFAOYSA-N 226.228 1.616 10 50 BDCA biogenic,in-vitro NCc1ccc(N2CCN3CCC[C@H]3C2)cc1 245204346 YZPQCAYHQLFTKD-AWEZNQCLSA-N 231.343 1.430 10 50 BDCA NC1CCN(Cc2cc(F)ccc2O)CC1 219438299 YQKJKYFFUACKQN-UHFFFAOYSA-N 224.279 1.454 10 50 BDCA CN(C)c1ccc(CNc2nc[nH]n2)cc1F 1775987550 VUCQZZKNIQIDFI-UHFFFAOYSA-N 235.266 1.622 10 50 BDCA CC(=O)C(=O)CC(=O)c1cc(C)oc1C 122639014 OXTPUONJYVNGIL-UHFFFAOYSA-N 208.213 1.627 10 50 BDCA Cn1ccnc1-c1cccc2c1CCNC2 72173899 MNWLBCLSJZSKKQ-UHFFFAOYSA-N 213.284 1.733 10 50 BDCA CN1CCC[C@H]1COc1ccc(N)cc1 144617429 HVSZDYTWSGFAAB-NSHDSACASA-N 206.289 1.742 10 50 BDCA O=C(O)[C@@H]1CS[C@H](c2ccccc2O)N1 87080 APAUAYLVDHNFBF-IONNQARKSA-N 225.269 1.180 10 50 BDCA CCOC(=O)c1sc(C(=O)O)cc1O 71773844 OUFMYZBOYLGYGB-UHFFFAOYSA-N 216.214 1.329 10 50 BDCA CCCC(=O)N1CCN(c2ccc(N)cc2)CC1 524068 AQCBFIVYGAGGBM-UHFFFAOYSA-N 247.342 1.718 10 50 BDCA CN1CCC[C@@H]1COc1ccc(N)cc1 146346020 HVSZDYTWSGFAAB-LLVKDONJSA-N 206.289 1.742 10 50 BDCA CCCCOC(=O)c1cc(O)c(O)c(O)c1 1665979 XOPOEBVTQYAOSV-UHFFFAOYSA-N 226.228 1.760 10 50 BDCA biogenic,in-vitro O=[N+]([O-])/C=C\c1ccc(N2CCOCC2)cc1 12513819 ZITKWBFZKRKXQY-WAYWQWQTSA-N 234.255 1.771 10 50 BDCA O=Cc1ccc(Br)c(O)c1O 258473998 MXCUKGXCILNDRA-UHFFFAOYSA-N 217.018 1.673 10 50 BDCA CN(C)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 32155470 DMNVKQMHEBSETA-UHFFFAOYSA-N 241.203 1.270 10 50 BDCA CCc1nccn1CC(=O)c1ccc(O)c(O)c1 45389565 KRFQWVXRVPHWCH-UHFFFAOYSA-N 246.266 1.740 10 50 BDCA in-vitro CC[C@@H]1C(=O)NCCN1Cc1c(C)cccc1O 585117371 ZRRCKQOBFCCWDS-GFCCVEGCSA-N 248.326 1.411 10 50 BDCA C[C@H]1CN(Cc2ccc(N)cc2)C[C@@H](C)O1 12418036 BRINXNYVAZTPDR-PHIMTYICSA-N 220.316 1.878 10 50 BDCA O=C1NC(=S)S/C1=C/Nc1ccccn1 100329017 SYHJUQDILCTAGE-AATRIKPKSA-N 237.309 1.483 10 50 BDCA COc1cccc(CN2CCC[C@H](O)C2)c1O 4988144 ZHVNIVOWGCSECK-NSHDSACASA-N 237.299 1.358 10 50 BDCA CCC(=O)NCc1ccc(N2CCOCC2)cc1 48920240 KALPKBSQQTWYOS-UHFFFAOYSA-N 248.326 1.549 10 50 BDCA CN1CCN(Cc2ccc(N)cc2)CC1 19702804 NIXCVBFXLJWUTC-UHFFFAOYSA-N 205.305 1.016 10 50 BDCA [N-]=[N+]=NCCOCCOCCOCCN=[N+]=[N-] 6691151 SFMMXKLNFMIUCH-UHFFFAOYSA-N 244.255 1.657 10 50 BDCA in-vitro O=Cc1c(O)c(O)c(C=O)c2ccccc12 16697837 NJAASVGCSYYWPZ-UHFFFAOYSA-N 216.192 1.876 10 50 BDCA in-vitro O=C(O)[C@@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@H]12 101178150 VQPJWSZWDZNVOJ-QOSJWCAFSA-N 231.251 1.931 10 50 BDCA CNCc1cc(Br)ccc1O 11920613 XVEDWUMXQCOGAE-UHFFFAOYSA-N 216.078 1.874 10 50 BDCA in-vitro Nc1ccc(Cc2nnc(N)s2)cc1 10336170 UFDJSZJXBDHJDF-UHFFFAOYSA-N 206.274 1.293 10 50 BDCA O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 100031035 SGJNQVTUYXCBKH-HNQUOIGGSA-N 246.218 1.927 10 50 BDCA biogenic,in-vitro CN(C)CCN(C)Cc1ccccc1O 19633307 LECTXAKOBDFCBA-UHFFFAOYSA-N 208.305 1.386 10 50 BDCA CC1=NN(c2ccccc2)C(=O)/C1=C/O 100708979 IVKYQKRWXQIXHB-JXMROGBWSA-N 202.213 1.851 10 50 BDCA CN1CCC(NCc2ccc(N)cc2)CC1 36075382 FBNBJZUWDITPBS-UHFFFAOYSA-N 219.332 1.453 10 50 BDCA in-vitro Nc1ccc(Cn2ccccc2=O)cc1 22143928 QBPISWMTLKTKMK-UHFFFAOYSA-N 200.241 1.479 10 50 BDCA in-vitro CN(C)c1ccc(-c2nccn2C2CNC2)cc1 1940196491 OMTHTGBFIDCHRZ-UHFFFAOYSA-N 242.326 1.760 10 50 BDCA CC1(C)OC(=O)C(=Cc2cccc(O)c2)C(=O)O1 1021071 LCLVJNFWTMYFRL-UHFFFAOYSA-N 248.234 1.612 10 50 BDCA O=C1NC(=S)N=C(O)/C1=C\c1cccc(O)c1 1267943 QRIIWMGAKUQMPQ-UHFFFAOYSA-N 248.263 1.147 10 50 BDCA CN(c1ccccc1)N1C(=O)CSC1=S 1205408 URUWJTDPALQJDA-UHFFFAOYSA-N 238.337 1.898 10 50 BDCA O=C(O)[C@@H]1CS[C@@H](c2ccccc2O)N1 87075 APAUAYLVDHNFBF-CBAPKCEASA-N 225.269 1.180 10 50 BDCA Oc1cc(Br)cc(O)c1O 97437811 GZKWULQSPPFVMV-UHFFFAOYSA-N 205.007 1.566 10 50 BDCA in-vitro [N-]=[N+]=NCCCOc1cccnc1C(=O)O 407947234 RBKXWUUDDBKXLL-UHFFFAOYSA-N 222.204 1.859 10 50 BDCA O=C(N[C@@H]1CC=CCC1)c1cccc(O)c1O 126461398 GRLYCQIKXYJUFE-SECBINFHSA-N 233.267 1.936 10 50 BDCA CN(C)c1ccc(CN2CCC(O)CC2)cc1 202031 CUQDHDQGBGRVEK-UHFFFAOYSA-N 234.343 1.709 10 50 BDCA COc1ccc(N2CCS[C@H]2C(N)=O)cc1 53521 NZGYHKXDABSGEJ-NSHDSACASA-N 238.312 1.060 10 50 BDCA O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21 13481200 WPWWKBNOXTZDQJ-UHFFFAOYSA-N 240.214 1.873 10 50 BDCA endogenous,in-man O=C1NC(=S)S/C1=C/c1cccc(O)c1 12407281 ZCQNEHSJTBPNPT-VMPITWQZSA-N 237.305 1.881 10 50 BDCA Cc1cc(C)cc(N2NC(=O)CC2=O)c1 23128309 HQKBGCMQLCWFMR-UHFFFAOYSA-N 204.229 1.071 10 50 BDCA O=C1CSC(=S)N1Cc1ccco1 1045046 POEGXFNVFURMLC-UHFFFAOYSA-N 213.283 1.640 10 50 BDCA Nc1ccc(N2CCCCS2(=O)=O)cc1 8794014 JQNMBOVVLNFRBE-UHFFFAOYSA-N 226.301 1.199 10 50 BDCA CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](N=[N+]=[N-])C1 16696932 CSWBTQKOSPXYIE-BQBZGAKWSA-N 228.252 1.277 10 50 BDCA in-vitro CN1C(=O)C(=Cc2ccccc2)C(=O)N(C)C1=O 3128867 ZFLSZXDOPRIZOV-UHFFFAOYSA-N 244.250 1.120 10 50 BDCA Oc1ccc(Cl)cc1CN1CCOCC1 31614458 OWHKKIREZBPVEK-UHFFFAOYSA-N 227.691 1.878 10 50 BDCA CN1CCN(Cc2ccc(Cl)cc2O)CC1 258239602 ZOVMOKHUPAZNGJ-UHFFFAOYSA-N 240.734 1.793 10 50 BDCA O=C1c2ccccc2C(=O)c2nsnc21 33806424 PNLMDYWSUOZQGN-UHFFFAOYSA-N 216.221 1.314 10 50 BDCA Cn1ccc(C(=O)Nc2ccc(N)cc2)n1 2537574 KWYAUSLUAUUAOB-UHFFFAOYSA-N 216.244 1.255 10 50 BDCA C[C@@H](O)Cn1ccnc1-c1ccc(N(C)C)cc1 1875244870 XWYIXCMPPWDFRU-LLVKDONJSA-N 245.326 1.997 10 50 BDCA CCCC[C@@H]1C(=O)NN(c2ccccc2)C1=O 100004244 REOJLIXKJWXUGB-LLVKDONJSA-N 232.283 1.871 10 50 BDCA in-man Nc1ccc2c(c1)C(=O)c1ccc(N)cc1C2=O 3874039 WQOWBWVMZPPPGX-UHFFFAOYSA-N 238.246 1.626 10 50 BDCA in-vitro N[C@@H]1CCCN(Cc2cc(F)ccc2O)C1 219533679 PZZYORFKPRMFDB-LLVKDONJSA-N 224.279 1.454 10 50 BDCA O=C(O)c1cc(O)c(O)c(Br)c1 400170 XCTQCHNCFZFEGN-UHFFFAOYSA-N 233.017 1.559 10 50 BDCA biogenic COCC1=NNC(=O)C1=CNc1ccccc1 2040736744 HVCVDQRIFONSDB-UHFFFAOYSA-N 231.255 1.115 10 50 BDCA C[C@H]1[C@@H]([N+](=O)[O-])C12C(=O)c1ccccc1C2=O 292305 ACGFQGQTKRISRU-IMTBSYHQSA-N 231.207 1.347 10 50 BDCA C[C@H](N)c1ccc(N2CCOCC2)cc1 1304656 NQOHGGYEBXCWJV-JTQLQIEISA-N 206.289 1.543 10 50 BDCA in-vitro O=C1N=C(O)/C(=C\C=C\c2ccccc2)C(=O)N1 9045952 CRQHPZFBGAKYRX-QPJJXVBHSA-N 242.234 1.833 10 50 BDCA O=C1c2ccccc2C(=O)[C@]23O[C@@]12[C@H]1C=C[C@H]3C1 104288286 LMLDBOKXWROXSX-DMAMZFHHSA-N 238.242 1.779 10 50 BDCA Cc1nnc(CN(C)Cc2ccccc2O)o1 111236093 KAAXCVMRTPCTET-UHFFFAOYSA-N 233.271 1.716 10 50 BDCA CCN1CCN(Cc2ccc(N)cc2)CC1 19528218 VVTIATCVLPUOPW-UHFFFAOYSA-N 219.332 1.406 10 50 BDCA in-vitro CN1C(=O)/C(=C\c2ccc[nH]2)SC1=S 4844564 WAEVPGVPMXQYCA-FNORWQNLSA-N 224.310 1.846 10 50 BDCA O=C1NC(=S)N=C(O)/C1=C/c1ccccc1 15777334 TXGVDOCEVWJSPR-UHFFFAOYSA-N 232.264 1.441 10 50 BDCA CC1(C)OC(=O)C(=CNc2ccccc2)C(=O)O1 100210044 GTAWFIKDUIDKEP-UHFFFAOYSA-N 247.250 1.819 10 50 BDCA C[C@]12CC(=O)N[C@H]1N[C@@H](c1ccccc1O)C2 4108651 CXOFBNWHNGDDJG-WQAKAFBOSA-N 232.283 1.279 10 50 BDCA COc1ccc(N2CCN(C(C)=O)CC2)cc1 355741 AVCQLYXAEKNILW-UHFFFAOYSA-N 234.299 1.364 10 50 BDCA Cc1ccc(/N=N/S(=O)(=O)O)cc1 3098187 VNHRFDBOPWRWJZ-CMDGGOBGSA-N 200.219 1.882 10 50 BDCA O=C(O)CCCCCN1C(=O)CSC1=S 1774434 IRBFCXHIPZRVJO-UHFFFAOYSA-N 247.341 1.492 10 50 BDCA COc1ccc(N2CCNC[C@@H]2C)cc1 4786978 LSIROHVGZARUJC-JTQLQIEISA-N 206.289 1.493 10 50 BDCA CN1CCN(Cc2c(O)cccc2Cl)CC1 154404438 YUOBQFSHPYZTJB-UHFFFAOYSA-N 240.734 1.793 10 50 BDCA Nc1cc(N)c2c(c1)C(=O)c1ccccc1C2=O 3880344 LYUNBZKEXRUZAO-UHFFFAOYSA-N 238.246 1.626 10 50 BDCA O=C(C(=O)c1nccs1)c1nccs1 212604981 LAZLJTVFJQQPSX-UHFFFAOYSA-N 224.266 1.665 10 50 BDCA [N-]=[N+]=NCCNC(=O)NCc1ccccc1 232308110 SWEKQJCMNFXDMZ-UHFFFAOYSA-N 219.248 1.796 10 50 BDCA in-vitro COc1cccc([C@H]2NCCc3[nH]cnc32)c1O 65461171 VUVZMLWRTUPTGS-LLVKDONJSA-N 245.282 1.359 10 50 BDCA Cc1cccc([C@H]2NCCc3[nH]cnc32)c1O 65497687 FHBLEQKPXVRERF-LLVKDONJSA-N 229.283 1.659 10 50 BDCA Nc1ccc(CCC(=O)N2CCCC2)cc1 381836 RPHIFDVKRFUWGW-UHFFFAOYSA-N 218.300 1.824 10 50 BDCA in-vitro Nc1ccc(OCC(=O)Nc2nccs2)cc1 20155150 DMEKWJUQKBWODF-UHFFFAOYSA-N 249.295 1.743 10 50 BDCA CN[C@@H](C)c1ccc(N2CCOCC2)cc1 22862979 VTFHAOAYZBUAIF-NSHDSACASA-N 220.316 1.804 10 50 BDCA CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 8764126 RXZZBPYPZLAEFC-UHFFFAOYSA-N 243.266 1.816 10 50 BDCA in-vitro O=C1C(=O)[C@@H]2[C@@H]3[C@H]4[C@@H]([C@@H]1[C@@H]1[C@H]4[C@H]2[C@H]2C[C@@H]12)[C@@H]1C[C@@H]31 257053090 KPZGVZVLGTZKGK-NNAUTQIOSA-N 240.302 1.394 10 50 BDCA CC(C)=C1C(=O)NN(c2ccccc2)C1=O 173035 IABIGQQVLSFCDO-UHFFFAOYSA-N 216.240 1.401 10 50 BDCA biogenic CC1=NNC(=O)C1=CNCc1ccc(C)cc1 2041706270 FOZDBLTUJKOIMX-UHFFFAOYSA-N 229.283 1.474 10 50 BDCA [N-]=[N+]=N[C@H](COCc1ccccc1)C(=O)O 104235169 PKDMVXDVKOWUKJ-SECBINFHSA-N 221.216 1.967 10 50 BDCA CC(=O)[C@@H]1C(=O)c2cccc([N+](=O)[O-])c2C1=O 160419 OSZUSQXEYYPINX-MRVPVSSYSA-N 233.179 1.179 10 50 BDCA in-vitro C[N+](C)(C)Cc1c(O)cccc1[N+](=O)[O-] 294696 XTLMVRREOMLGQY-UHFFFAOYSA-O 211.241 1.507 10 50 BDCA CCO/C=C1\SC(=S)N(C)C1=O 1690540 WUNAISWDRMFJMY-PLNGDYQASA-N 203.288 1.354 10 50 BDCA C[C@H]1COC[C@@H](C)N1C(=O)Cc1ccc(N)cc1 237634922 BSSUGXCJBXNJKO-PHIMTYICSA-N 248.326 1.447 10 50 BDCA CN(C)[C@@H]1CCCN(c2ccc(N)cc2)C1 66054554 SQTUPDJOXRJLPO-CYBMUJFWSA-N 219.332 1.799 10 50 BDCA in-vitro Cc1ccc(/C=C2/C(=O)NC(=O)N=C2O)o1 17029298 IHXRUBWAIYFCFU-UHFFFAOYSA-N 220.184 1.178 10 50 BDCA O=C(Nc1ccc(O)cc1C(=O)O)c1ccco1 4454411 KDWAVDYHGWAQND-UHFFFAOYSA-N 247.206 1.936 10 50 BDCA COc1cc2c(cc1OC)C(=O)C(=O)C2 34599919 RKVYZYHBLAMLDG-UHFFFAOYSA-N 206.197 1.012 10 50 BDCA N[C@H]1CCCN(Cc2cc(F)ccc2O)C1 219533749 PZZYORFKPRMFDB-NSHDSACASA-N 224.279 1.454 10 50 BDCA NCc1cc(Br)ccc1O 1871326 HGJUESRQRPWOTN-UHFFFAOYSA-N 202.051 1.613 10 50 BDCA in-vitro C[C@]12CC(=O)N[C@@H]1N[C@H](c1ccccc1O)C2 252427708 CXOFBNWHNGDDJG-XDTLVQLUSA-N 232.283 1.279 10 50 BDCA CC1(C)CCc2cc(C(=O)O)c(O)c(O)c2O1 337270 CCHQYZXEIAMBRL-UHFFFAOYSA-N 238.239 1.900 10 50 BDCA Nc1ccc(CN2CCC(O)CC2)cc1 22166761 YHULNZHMWVPUQK-UHFFFAOYSA-N 206.289 1.226 10 50 BDCA in-vitro COc1ccc(N2CCNCC2(C)C)cc1 16945194 LGGXLZKDLYDSNL-UHFFFAOYSA-N 220.316 1.883 10 50 BDCA in-vitro COC(=O)c1cc2cc(O)c(O)cc2[nH]1 114351955 LMQPTBZVHDIVKT-UHFFFAOYSA-N 207.185 1.366 10 50 BDCA COc1cc2ccc(=O)oc2c(O)c1O 113309 HAVWRBANWNTOJX-UHFFFAOYSA-N 208.169 1.213 10 50 BDCA biogenic,in-vitro Cc1cc(N(C)C)ccc1Cn1cncn1 5330594 JFAPLMJCAUYPHT-UHFFFAOYSA-N 216.288 1.701 10 50 BDCA CC[C@@H](N=[N+]=[N-])C(=O)NC(=O)Cc1ccccc1 100033095 IZIOFBWVIYLYHQ-SNVBAGLBSA-N 246.270 1.961 10 50 BDCA CC(C)(C)OC(=O)NOCCOCCN=[N+]=[N-] 616568810 YVONOAOFYIVAJF-UHFFFAOYSA-N 246.267 1.770 10 50 BDCA Nc1c(O)cc(S(=O)(=O)O)c2ccccc12 1680647 RXCMFQDTWCCLBL-UHFFFAOYSA-N 239.252 1.374 10 50 BDCA biogenic,in-vitro CCN1C(=O)/C(=C/Cl)SC1=S 71773423 JKFKWSJQOWHWJI-ARJAWSKDSA-N 207.707 1.947 10 50 BDCA Oc1ccc(F)cc1CN1CCOCC1 138988455 BGESHHOKSIOPOK-UHFFFAOYSA-N 211.236 1.364 10 50 BDCA Cc1cccc(O)c1CN1CC[C@@H](C(N)=O)C1 585117205 USPKEJHOYODJBH-SNVBAGLBSA-N 234.299 1.008 10 50 BDCA CCCCO[C@@H]1C(=O)C(=O)[C@H]1OCCCC 198977138 ACLFBEBBBSCFRC-VXGBXAGGSA-N 228.288 1.509 10 50 BDCA O=C(O)[C@H]1Nc2c(O)cccc2[C@H]2C=CC[C@@H]12 1065927 VQPJWSZWDZNVOJ-GMEUVTARSA-N 231.251 1.931 10 50 BDCA C[C@]12CC(=O)N[C@H]1N[C@H](c1ccccc1O)C2 4108653 CXOFBNWHNGDDJG-BIMULSAOSA-N 232.283 1.279 10 50 BDCA Cn1ccc2c(-c3ccc[nH]c3=O)ccnc21 72154338 IUWXOPDXEGBXSF-UHFFFAOYSA-N 225.251 1.929 10 50 BDCA O=C(Nc1ccc(O)c(O)c1)C1=CCCCO1 1775994875 NAVWRWXHQMZWBQ-UHFFFAOYSA-N 235.239 1.731 10 50 BDCA COc1ccc(OC)c(C(=O)C(C)=O)c1 2846113 ZQLJBYAHZHXTNV-UHFFFAOYSA-N 208.213 1.476 10 50 BDCA CC1=CC2=S=C(c3ccccc3)C(=O)N2C=N1 334157881 LZBSZIBWLYMXFZ-UHFFFAOYSA-N 242.303 1.858 10 50 BDCA C[C@@H]1CC[C@@H]2O[C@@]23C(=O)C(=O)[C@@H]2[C@@H](C2(C)C)[C@@]13C 15152766 NGUGLLPTHUYIGI-CKRUZVNXSA-N 248.322 1.984 10 50 BDCA biogenic,in-vitro COCCNCc1ccc(N(C)C)cc1 4676810 NTEJVGOBQCWKHS-UHFFFAOYSA-N 208.305 1.489 10 50 BDCA CCOC(=O)c1ccc(O)c(O)c1[N+](=O)[O-] 203744376 CKFZYMBKOJRVIQ-UHFFFAOYSA-N 227.172 1.183 10 50 BDCA O=C1C(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]4[C@@H]4[C@@H]1[C@@H]1[C@H]([C@H]43)[C@H]2[C@H]2C[C@@H]12 257053091 KPZGVZVLGTZKGK-SXZQUTOESA-N 240.302 1.394 10 50 BDCA NC1=C(/N=N\c2ccc(O)cc2)[C@@H](N)N=N1 27647213 VYXYSBWLRUYCPP-XBFWFABISA-N 218.220 1.354 10 50 BDCA in-vitro CCN1C(=O)/C(=C/c2ccc[nH]2)C(=O)N=C1S 1299470 MYACENXXIJVDCZ-SOFGYWHQSA-N 249.295 1.073 10 50 BDCA Nc1ccc(N2C(=O)[C@@H]3CCCN3C2=O)cc1 37515025 SVBXOWKQYPDWOX-JTQLQIEISA-N 231.255 1.200 10 50 BDCA O=C1c2ccccc2C(=O)[C@@]23O[C@]12[C@H]1C=C[C@H]3C1 230116857 LMLDBOKXWROXSX-PVFTVIPPSA-N 238.242 1.779 10 50 BDCA CC1=NN(c2ccccc2)C(=O)/C1=C\N(C)C 29763411 ZKMQJGARZNSQNV-XFXZXTDPSA-N 229.283 1.855 10 50 BDCA Cn1ncc2c(Nc3ccc(N)cc3)ncnc21 5345635 WBTOFJPCNNGLFM-UHFFFAOYSA-N 240.270 1.689 10 50 BDCA Cc1ccc(O)c(CN2CCOCC2)c1 34559610 BCCOSFYPVNYOMF-UHFFFAOYSA-N 207.273 1.533 10 50 BDCA CN1C(=O)S[C@H](Cc2ccc(N)cc2)C1=O 1395188 YNRZYTLQKBPRHE-SECBINFHSA-N 236.296 1.505 10 50 BDCA COc1ccc(O)c(CN2CCN(C)CC2)c1 19609017 AHHPNWCOAPGCGA-UHFFFAOYSA-N 236.315 1.148 10 50 BDCA CCOC(=O)/C=C/c1ccc(O)c(O)c1 1614326 WDKYDMULARNCIS-GQCTYLIASA-N 208.213 1.674 10 50 BDCA biogenic,in-vitro CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1 402979 HUYWAWARQUIQLE-GXFFZTMASA-N 239.315 1.908 10 50 BDCA biogenic,world C[C@@H](N)c1ccc(N2CCN(C)CC2)cc1 4343011 UAQCYCNMBPCKBZ-LLVKDONJSA-N 219.332 1.458 10 50 BDCA in-vitro O=C1OCCN1/N=[N+](\O)c1ccccc1 225442705 IPYICOGGVXPNDM-UHFFFAOYSA-N 208.197 1.539 10 50 BDCA O=C1NN=CC1=CNc1ccc(F)cc1F 2042436047 QUNUPXXPZCSPTD-UHFFFAOYSA-N 223.182 1.376 10 50 BDCA CC(C)N1CCN(c2ccc(N)cc2)CC1 8030937 CRLKNBUQRZOYSE-UHFFFAOYSA-N 219.332 1.799 10 50 BDCA in-vitro CN1C[C@H](O)c2cc(N=NC(N)=O)c(O)cc21 367895584 SSCSSDNTQJGTJT-VIFPVBQESA-N 236.231 1.038 10 50 BDCA C[C@@H]1COC[C@@H](C)N1C(=O)Cc1ccc(N)cc1 237462147 BSSUGXCJBXNJKO-GHMZBOCLSA-N 248.326 1.447 10 50 BDCA O=c1oc2cc(O)c(O)cc2c2c1CCC2 8733318 SVJUCZRXXOSNKR-UHFFFAOYSA-N 218.208 1.693 10 50 BDCA biogenic CC(=O)[C@H]1C(=O)c2cccc([N+](=O)[O-])c2C1=O 100003822 OSZUSQXEYYPINX-QMMMGPOBSA-N 233.179 1.179 10 50 BDCA in-vitro O=C1C(c2ccccc2)=S=C2N=CC=CN12 334157230 XTPQISKRYQWPHE-UHFFFAOYSA-N 228.276 1.468 10 50 BDCA COc1cccc(/C=C2/C(=O)NC(=O)N=C2O)c1 4159337 BOLATYDZIJXMRI-UHFFFAOYSA-N 246.222 1.285 10 50 BDCA biogenic COC(=O)c1cnn2c(O)cc(CN=[N+]=[N-])nc12 242687854 UXPQWMZLRFXVKD-UHFFFAOYSA-N 248.202 1.032 10 50 BDCA O=C1CCC[C@@H](C(=O)c2ccco2)C1=O 122643069 MFBWJDBNLUIHDJ-SSDOTTSWSA-N 206.197 1.401 10 50 BDCA COc1ccc(CN2CCOCC2)c(O)c1 19632979 LKTFQWVSCXYFNL-UHFFFAOYSA-N 223.272 1.233 10 50 BDCA [N-]=[N+]=NCC1=Nc2ccccc2S(=O)(=O)N1 2084445688 QBZVFUUOOPPCJL-UHFFFAOYSA-N 237.244 1.319 10 50 BDCA COc1ccc(C(=O)C(C)=O)cc1OC 2091202 CWGHXUXZAZZJAA-UHFFFAOYSA-N 208.213 1.476 10 50 BDCA biogenic COc1cccc(CN(C)Cc2ncc[nH]2)c1O 65409946 YEACYIJFVHKAHO-UHFFFAOYSA-N 247.298 1.756 10 50 BDCA CCC[C@H](C(N)=O)c1ccc(O)c(O)c1 402838 GDXQWRJYXZXWMT-QMMMGPOBSA-N 209.245 1.467 10 50 BDCA in-vitro CCCCO[C@H]1C(=O)C(=O)[C@@H]1OCCCC 198977150 ACLFBEBBBSCFRC-RYUDHWBXSA-N 228.288 1.509 10 50 BDCA CCO/C=C1/SC(=S)N(CC)C1=O 4554941 JRYUAGRVQFOEGW-AATRIKPKSA-N 217.315 1.745 10 50 BDCA N#C/N=[N+](\O)c1ccc2oc(=O)ccc2c1 225442646 IVDUVBFZDZDHHH-UHFFFAOYSA-N 216.176 1.759 10 50 BDCA COc1cccc(CN(C)CCN(C)C)c1O 19634540 PIFOVZMZKYQEKB-UHFFFAOYSA-N 238.331 1.394 10 50 BDCA O=C1CCN(c2ccc3c(c2)OCO3)CC1 84545 YUEKZMYUVRHVQM-UHFFFAOYSA-N 219.240 1.585 10 50 BDCA in-vitro CCOc1cccc(CN2CCOCC2)c1O 23281748 GKPXFXSTEWDRNY-UHFFFAOYSA-N 237.299 1.623 10 50 BDCA C[C@H]1COC[C@H](C)N1C(=O)Cc1ccc(N)cc1 237636012 BSSUGXCJBXNJKO-QWRGUYRKSA-N 248.326 1.447 10 50 BDCA O=C1NCc2ccc(N3CCCC3)cc2N1 1875368264 DPAMBYGAYQWWJR-UHFFFAOYSA-N 217.272 1.922 10 50 BDCA COc1ccc(N2CCN(CCCN)CC2)cc1 2842154 VHYFECUKHCCEAK-UHFFFAOYSA-N 249.358 1.166 10 50 BDCA Nc1ccc(Oc2cc[nH]c(=O)c2)cc1 91301762 DWRNYMHYGWVLRE-UHFFFAOYSA-N 202.213 1.749 10 50 BDCA Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1 238881687 AYZRKFOEZQBUEA-UHFFFAOYSA-N 218.220 1.695 10 50 BDCA in-vitro CCOC(=O)/C(=C\O)C1CCOCC1 675050409 HNSRSWSQYMAVPP-CLFYSBASSA-N 200.234 1.418 10 50 BDCA C[C@@H](Nn1cnnc1)c1cc(Cl)ccc1O 526627 FJVNVFKWUSPLRI-SSDOTTSWSA-N 238.678 1.942 10 50 BDCA CC(C)OC(=O)c1cc(O)c(O)c(O)c1 407934 TXGSOSAONMOPDL-UHFFFAOYSA-N 212.201 1.369 10 50 BDCA biogenic,in-vitro CN(C)c1ccc(N=NS(=O)(=O)O)cc1 256082967 FLTYACUMGDVPLP-UHFFFAOYSA-N 229.261 1.639 10 50 BDCA in-vitro CCOc1ccc(N2CCNCC2)cc1 1641641 DPEWTQJUUDLJNX-UHFFFAOYSA-N 206.289 1.495 10 50 BDCA in-vitro CCN(CC)CCOc1ccc(N)cc1 1700380 LFJGGGIWERIGNX-UHFFFAOYSA-N 208.305 1.989 10 50 BDCA in-vitro CCn1nnnc1NCc1ccc(N(C)C)cc1 6871155 PTHWJEKWUDDNNT-UHFFFAOYSA-N 246.318 1.371 10 50 BDCA CC(C)SC=C1C(=O)OC(C)(C)OC1=O 1404334 WMAJNWXVXWVGIQ-UHFFFAOYSA-N 230.285 1.848 10 50 BDCA O=C1NC(=O)C(=C/C=C/c2cccs2)C(=O)N1 435137 XVDGTYMDHFXORY-HNQUOIGGSA-N 248.263 1.054 10 50 BDCA in-vitro COC(=O)C(=S)C(=S)C(F)(F)F 238730548 WKRIAHUGMSJTMU-UHFFFAOYSA-N 216.205 1.462 10 50 BDCA Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O 3860170 AQXYVFBSOOBBQV-UHFFFAOYSA-N 239.230 1.750 10 50 BDCA biogenic,in-vitro CC1(C)OC(=O)C(=Cc2ccoc2)C(=O)O1 173076 BKBSFKPLSRHPTD-UHFFFAOYSA-N 222.196 1.499 10 50 BDCA NC1=NC(=O)/C(=C\c2ccccc2)S1 12375746 SRILECHSVYTLLS-SOFGYWHQSA-N 204.254 1.616 10 50 BDCA CC(C)(C)NC[C@@H](O)c1ccc(O)c(O)c1 2015274 PHSMOUBHYUFTDM-LLVKDONJSA-N 225.288 1.519 10 50 BDCA biogenic,in-man CC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])C(=O)O 57990069 KIFVOLVBGXELHT-RXMQYKEDSA-N 230.224 1.275 10 50 BDCA COc1ccc(O)c(CN(C)CCN(C)C)c1 19608745 UIAQBFNOEJXUDF-UHFFFAOYSA-N 238.331 1.394 10 50 BDCA CCN(CC)c1ccc(CNCCO)cc1 6869689 OXGMRGRBCGDCQJ-UHFFFAOYSA-N 222.332 1.615 10 50 BDCA CCCC[C@@H](C(N)=O)c1ccc(O)c(O)c1 71773822 WEUYFQUMQDIBJV-SECBINFHSA-N 223.272 1.857 10 50 BDCA N[C@@H](c1ccccc1O)[C@@H](N)c1ccccc1O 37011481 MRNPLGLZBUDMRE-KBPBESRZSA-N 244.294 1.798 10 50 BDCA in-vitro C[C@@H]1CC(=O)NN=C1c1ccc(N)cc1 5141586 GDMRFHZLKNYRRO-SSDOTTSWSA-N 203.245 1.129 10 50 BDCA world CCc1ccc(N2NC(=O)CC2=O)cc1 5954367 ZMDODIJSLJMUJZ-UHFFFAOYSA-N 204.229 1.017 10 50 BDCA O=C1C(=O)c2ncccc2-c2cccnc21 2041224 VLPADTBFADIFKG-UHFFFAOYSA-N 210.192 1.523 10 50 BDCA in-man CC1=NNC(=O)C1=CNc1ccccc1 2042436040 MMCABCIWACLBDT-UHFFFAOYSA-N 201.229 1.488 10 50 BDCA CCC[C@@H](C(=O)O)N1C(=O)CSC1=S 1297896 XBENOPDFDNLOHZ-YFKPBYRVSA-N 233.314 1.100 10 50 BDCA Cc1ccc(C=C2C(=O)OC(C)(C)OC2=O)o1 60630 GHGSQHBSHYQLED-UHFFFAOYSA-N 236.223 1.808 10 50 BDCA biogenic NN1C(=O)/C(=C\c2ccccc2)SC1=S 1083141 RADJDINPADSTBJ-SOFGYWHQSA-N 236.321 1.762 10 50 BDCA COC(=O)[C@@H](CN=[N+]=[N-])NC(=O)OC(C)(C)C 145266019 MBHFAIHTQFEOMY-ZCFIWIBFSA-N 244.251 1.363 10 50 BDCA COC(=O)C1=C(C)NC(=O)/C1=C\c1cccs1 100217791 FFJAASKBPYGJIM-TWGQIWQCSA-N 249.291 1.708 10 50 BDCA O=C1NC(=S)S/C1=C/c1ccco1 6333878 ISSUVJNRFWFRIV-GQCTYLIASA-N 211.267 1.768 10 50 BDCA Oc1ccc(-c2csc3[n+]2CCN3)cc1O 33760400 DFKSLAHGEOVWTN-UHFFFAOYSA-O 235.288 1.539 10 50 BDCA COc1cc([N+](=O)[O-])cc(CN(C)C)c1O 5689194 MSWHEVZDIOXYEF-UHFFFAOYSA-N 226.232 1.371 10 50 BDCA COc1cc(/C=C/C(=O)O)cc(O)c1O 895821 YFXWTVLDSKSYLW-NSCUHMNNSA-N 210.185 1.204 10 50 BDCA endogenous,in-man O=C1NN=CC1=CNc1cccc(Cl)c1 2042436032 HJQFYYMBZYCGBG-UHFFFAOYSA-N 221.647 1.751 10 50 BDCA Nc1ccc(-n2cnc(Br)n2)cc1 66054532 GYJPUYXXOGKMEE-UHFFFAOYSA-N 239.076 1.612 10 50 BDCA in-vitro CCOC(=O)C1=NN(c2ccccc2)C(=O)C1 6155030 WBFXQKNQVZMOSQ-UHFFFAOYSA-N 232.239 1.342 10 50 BDCA biogenic CC(C)(C)OC(=O)COCCOCCN=[N+]=[N-] 164108067 VVSLXAHQRLHPKS-UHFFFAOYSA-N 245.279 1.672 10 50 BDCA CC[C@H]1C(=O)C(=O)[C@H](c2ccccc2)C1=O 214074437 FHYCHIZDPDPUCA-NXEZZACHSA-N 216.236 1.517 10 50 BDCA [N-]=[N+]=NCC(=O)c1ccc2c(c1)OCO2 100295438 NPLWBZVJJQJISJ-UHFFFAOYSA-N 205.173 1.908 10 50 BDCA Cc1nn(-c2ccc(N)cc2)c(C)c1CC(=O)O 61714970 FXGLBLUBFBOLHG-UHFFFAOYSA-N 245.282 1.698 10 50 BDCA Cc1n[nH]c(C)c1/N=N/N1CCOCC1 16924231 DMWBLHGWGCMSSP-OUKQBFOZSA-N 209.253 1.357 10 50 BDCA Nc1ccc(CN2C(=O)CSC2=O)cc1 19260478 APBKQOXUQZQDBA-UHFFFAOYSA-N 222.269 1.464 10 50 BDCA N[C@H](c1ccccc1O)[C@H](N)c1ccccc1O 37011480 MRNPLGLZBUDMRE-ZIAGYGMSSA-N 244.294 1.798 10 50 BDCA in-vitro Nc1ccc(OCC(=O)N2CCCC2)cc1 4710047 FZHHLABSLKUOIM-UHFFFAOYSA-N 220.272 1.270 10 50 BDCA in-vitro CN1CCCN(c2ccc(CN)cc2)CC1 12370636 GYRJZJZERXFNLI-UHFFFAOYSA-N 219.332 1.287 10 50 BDCA in-vitro O=c1oc2ccc(Cl)cc2nc1NO 12336650 MPIZHPMSDOKGFM-UHFFFAOYSA-N 212.592 1.643 10 50 BDCA in-vitro O=C(CC1CCC1)NCCc1ccc(O)c(O)c1 122771181 ANEKCIDRUBEUOM-UHFFFAOYSA-N 249.310 1.947 10 50 BDCA O=C1NN=CC1=CNc1cc(Cl)ccc1O 1857777758 DGKIXVAVKINBRD-UHFFFAOYSA-N 237.646 1.457 10 50 BDCA O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 3860201 APAJFZPFBHMFQR-UHFFFAOYSA-N 240.214 1.873 10 50 BDCA biogenic,in-vitro C[C@H]1CN(c2ccc(N)cc2)C[C@H](C)O1 152780 SMOGUURTGJUNNJ-UWVGGRQHSA-N 206.289 1.882 10 50 BDCA in-vitro O=C1CSC(=S)N1Nc1ccccc1 974669 SNRGCDPTDOAQEQ-UHFFFAOYSA-N 224.310 1.874 10 50 BDCA COc1ccc(C(=O)C(C)=O)c(OC)c1 2846405 SJAGDWCZSYVVLP-UHFFFAOYSA-N 208.213 1.476 10 50 BDCA CC[C@H](N=[N+]=[N-])C(=O)NC(=O)Cc1ccccc1 100033091 IZIOFBWVIYLYHQ-JTQLQIEISA-N 246.270 1.961 10 50 BDCA COc1cc(F)c(N2CCNCC2)c(F)c1 87493443 MASUSJBXXWCKAQ-UHFFFAOYSA-N 228.242 1.383 10 50 BDCA CNCc1ccc(N2CCN(C)CC2)cc1 32919563 VHTHWUSPHFHGRV-UHFFFAOYSA-N 219.332 1.158 10 50 BDCA C[C@H](N)c1ccc(N2CCN(C)CC2)cc1 2538759 UAQCYCNMBPCKBZ-NSHDSACASA-N 219.332 1.458 10 50 BDCA in-vitro O=C1CSC(=S)N1c1cccc(O)c1 966854 MOOHYYNHIDAVIG-UHFFFAOYSA-N 225.294 1.757 10 50 BDCA in-vitro CN(C)c1ccc(CNn2cnnc2)cc1 468583 ZPORTAACPUBAHX-UHFFFAOYSA-N 217.276 1.088 10 50 BDCA Nc1nonc1/N=N/c1ccc(O)cc1 5344389 WXOVYDRBUVBCOB-ZHACJKMWSA-N 205.177 1.773 10 50 BDCA CCC[C@@H](C(N)=O)c1ccc(O)c(O)c1 402839 GDXQWRJYXZXWMT-MRVPVSSYSA-N 209.245 1.467 10 50 BDCA in-vitro COc1cc(CN(C)C)c(O)c(CN(C)C)c1 187878 HIXNUSUJXZDHKB-UHFFFAOYSA-N 238.331 1.524 10 50 BDCA CC[C@@H]1C(=O)C(=O)[C@@H](c2ccccc2)C1=O 214074386 FHYCHIZDPDPUCA-UWVGGRQHSA-N 216.236 1.517 10 50 BDCA COc1ccc(N2CCOCC2)cc1N 22122026 WGLBNSMEXOFRHQ-UHFFFAOYSA-N 208.261 1.114 10 50 BDCA in-vitro CC(=O)Nc1ccc(O)c(CN2CCCC2)c1 2578068 WYNGTNMOLJOLHQ-UHFFFAOYSA-N 234.299 1.946 10 50 BDCA C[C@H](O)CNCc1ccc(N(C)C)cc1 5488195 LJODFMFPKSMPMP-JTQLQIEISA-N 208.305 1.223 10 50 BDCA Nc1ccc(-n2cccc2C(=O)O)cc1 15079819 ARMAMIGOQWGPAU-UHFFFAOYSA-N 202.213 1.758 10 50 BDCA N=C1/C(=C\c2ccco2)C(=O)N=C2SC=NN12 17747245 MMHFYPMTJVTSIU-MPXNMPGESA-N 246.251 1.529 10 50 BDCA Oc1ccccc1CN1CCC(O)CC1 16662932 WCWYOUXUAODHQY-UHFFFAOYSA-N 207.273 1.349 10 50 BDCA CCC[C@H](C(=O)O)N1C(=O)CSC1=S 1297898 XBENOPDFDNLOHZ-RXMQYKEDSA-N 233.314 1.100 10 50 BDCA Nc1cccc2c1C(=O)c1c(N)cccc1C2=O 3874034 QWXDVWSEUJXVIK-UHFFFAOYSA-N 238.246 1.626 10 50 BDCA COc1ccc(N2C[C@H]3C[C@H]2CN3)cc1 250573131 IACCJBSRBQSTTF-KOLCDFICSA-N 204.273 1.246 10 50 BDCA CCCCO[C@@H]1C(=O)C(=O)[C@@H]1OCCCC 198977122 ACLFBEBBBSCFRC-TXEJJXNPSA-N 228.288 1.509 10 50 BDCA O=C1c2ccccc2C(=O)c2c1ccc(O)c2O 3860973 RGCKGOZRHPZPFP-UHFFFAOYSA-N 240.214 1.873 10 50 BDCA biogenic,in-vitro Oc1ccc(F)cc1[C@@H]1NCCc2[nH]cnc21 65370596 DTDILFZDVJCEHX-NSHDSACASA-N 233.246 1.490 10 50 BDCA COc1ccc(N2CCNCC2)c(OC)c1 2168456 XZXCBTBAADXWDD-UHFFFAOYSA-N 222.288 1.113 10 50 BDCA in-vitro COc1ccc(N2CCNC[C@H]2C)cc1 4786975 LSIROHVGZARUJC-SNVBAGLBSA-N 206.289 1.493 10 50 BDCA O=C1N=C(O)/C(=C/c2cccc(F)c2)C(=O)N1 8968678 FNFPBHZOAYXEHJ-UHFFFAOYSA-N 234.186 1.415 10 50 BDCA O=C(O)c1cc(Br)cc(O)c1O 37631149 KUVLHMSXBCGHEY-UHFFFAOYSA-N 233.017 1.559 10 50 BDCA in-vitro O=C1C(=O)C2[C@@H]3[C@H]4[C@@H](C1[C@@H]1[C@H]4[C@H]2[C@H]2C[C@@H]12)[C@@H]1C[C@H]31 257053088 KPZGVZVLGTZKGK-COBHYQJNSA-N 240.302 1.394 10 50 BDCA Nc1nc(-c2ccc(O)c(O)c2)cs1 235955 BXERITWATISKIF-UHFFFAOYSA-N 208.242 1.804 10 50 BDCA in-vitro [N-]=[N+]=NS(=O)(=O)c1ccc(C(=O)O)cc1 5252781 OWULJVXJAZBQLL-UHFFFAOYSA-N 227.201 1.384 10 50 BDCA CC1(C)OC(=O)C(=CNc2cccnc2)C(=O)O1 253485767 QZUHCJHZZJYTGE-UHFFFAOYSA-N 248.238 1.214 10 50 BDCA CC(=O)NCc1ccc(N2CCCC2)cc1 10113466 LQFWTBMZTYUMSN-UHFFFAOYSA-N 218.300 1.923 10 50 BDCA Oc1ccccc1CNc1nc2n(n1)CCCC2 1615550941 NKCIMHMWYDHPMH-UHFFFAOYSA-N 244.298 1.932 10 50 BDCA CN1C[C@@H](O)c2cc(N=NC(N)=O)c(O)cc21 367895576 SSCSSDNTQJGTJT-SECBINFHSA-N 236.231 1.038 10 50 BDCA CN(C)c1ccc(CNCC2CCNCC2)cc1 10315380 LVFHNOKMDJFQKW-UHFFFAOYSA-N 247.386 1.842 10 50 BDCA Nc1ccc(NC(=O)CN2CCCCC2)cc1 791617 DZMDLTMWYNWMFK-UHFFFAOYSA-N 233.315 1.693 10 50 BDCA in-vitro Cc1cc(CN(C)C)cc(CN(C)C)c1O 71772949 NYNRDINGKLPEGU-UHFFFAOYSA-N 222.332 1.824 10 50 BDCA CCCC[C@H](C(N)=O)c1ccc(O)c(O)c1 71773821 WEUYFQUMQDIBJV-VIFPVBQESA-N 223.272 1.857 10 50 BDCA C[C@@H]1CN(Cc2ccc(N)cc2)C[C@@H](C)O1 19798427 BRINXNYVAZTPDR-GHMZBOCLSA-N 220.316 1.878 10 50 BDCA [N-]=[N+]=NCCOc1cccnc1C(=O)O 407947221 FOBMETLKULEGFB-UHFFFAOYSA-N 208.177 1.469 10 50 BDCA [N-]=[N+]=NCc1ccc(C[C@H](N)C(=O)O)cc1 145171919 GAJBPZXIKZXTCG-VIFPVBQESA-N 220.232 1.451 10 50 BDCA COc1ccc(N2CCS[C@@H]2C(N)=O)cc1 53522 NZGYHKXDABSGEJ-LLVKDONJSA-N 238.312 1.060 10 50 BDCA Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1 100035856 AYZRKFOEZQBUEA-OUKQBFOZSA-N 218.220 1.695 10 50 BDCA in-vivo C=CC(=O)N(C)CCN(C)c1ccc(OC)cc1 1353217036 YYTDITDVRCSNFP-UHFFFAOYSA-N 248.326 1.776 10 50 BDCA O=C(c1cccc(O)c1O)N1CCSCC1 163268832 QGDTXOSRFOHNKZ-UHFFFAOYSA-N 239.296 1.287 10 50 BDCA O=C1N=C(O)/C(=C\c2ccccc2)C(=O)N1 18202813 CMWDWOZYVQQAMI-UHFFFAOYSA-N 216.196 1.276 10 50 BDCA CCOC(=O)NCc1cc(C(=O)O)ccc1O 1431438 DMCQYRDOTUPACN-UHFFFAOYSA-N 239.227 1.337 10 50 BDCA C/C(Nc1ccc(N)cc1)=C1/CCOC1=O 4086862 VYAQFIHGEQGLID-DHZHZOJOSA-N 218.256 1.902 10 50 BDCA CC(C)(C)OC(=O)N[C@H](CCN=[N+]=[N-])C(=O)O 144689900 IHUIGGNXSPZEEI-ZCFIWIBFSA-N 244.251 1.665 10 50 BDCA CC[C@@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1 402980 HUYWAWARQUIQLE-ZWNOBZJWSA-N 239.315 1.908 10 50 BDCA biogenic,world O=C1C(=O)c2cccnc2-c2ncccc21 1580384 KCALAFIVPCAXJI-UHFFFAOYSA-N 210.192 1.523 10 50 BDCA in-vivo CCn1ccc(C(=O)Nc2ccc(N)cc2)n1 2536953 WPUZZXKJOUZMPY-UHFFFAOYSA-N 230.271 1.738 10 50 BDCA COC(=O)C1=C(C)NC(=O)/C1=C\c1ccccc1 112702 UEOPMFNVWVRVFJ-FLIBITNWSA-N 243.262 1.647 10 50 BDCA Nc1cccc2c1C(=O)c1cccc(N)c1C2=O 3850742 VWBVCOPVKXNMMZ-UHFFFAOYSA-N 238.246 1.626 10 50 BDCA biogenic,in-vitro COc1ccc(CN[C@H]2C[C@@H](O)C2)cc1C 294891967 QWODNWCDUCUQGA-TXEJJXNPSA-N 221.300 1.617 10 50 BDCA CN1CCC(Nc2ccc(N)cc2)CC1 36075389 YOPVGZXLNXEQPU-UHFFFAOYSA-N 205.305 1.775 10 50 BDCA in-vitro CCC(=O)N1CCN(c2ccc(N)cc2)CC1 528217 HGKMBDIMUDDXFR-UHFFFAOYSA-N 233.315 1.327 10 50 BDCA O=C1c2ccccc2C(=O)c2c1nc1n2CCC1 439891 ZKGLWEWDZDOSQK-UHFFFAOYSA-N 238.246 1.605 10 50 BDCA biogenic COc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1 3896836 IWKTUKNFSHWMNP-UHFFFAOYSA-N 246.222 1.285 10 50 BDCA biogenic Cc1cc(O)ccc1NS(C)(=O)=O 6702467 LKNOILJFNZEBCH-UHFFFAOYSA-N 201.247 1.072 10 50 BDCA in-vitro O=S1(=O)Nc2cccc3cccc(c23)N1 482071 OKJFOLZKZHSIND-UHFFFAOYSA-N 220.253 1.922 10 50 BDCA COC(=O)C(C)(C)/N=N/C(C)(C)C(=O)OC 100004740 ZQMHJBXHRFJKOT-VAWYXSNFSA-N 230.264 1.342 10 50 BDCA CN1CCC(Oc2ccc(N)cc2)CC1 2538750 CIVRCZPEYZHQDI-UHFFFAOYSA-N 206.289 1.742 10 50 BDCA in-vitro NCc1ccc(N2CCC(CO)CC2)cc1 4051706 PVMCVZYYRXYSKG-UHFFFAOYSA-N 220.316 1.354 10 50 BDCA in-vitro CCOC(=O)c1c(C)sc([N+](=O)[O-])c1O 188860 ZYOSZUKKBYDORK-UHFFFAOYSA-N 231.229 1.847 10 50 BDCA COc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 4132208 DUBKMKNZGRREBZ-UHFFFAOYSA-N 237.259 1.013 10 50 BDCA O=C1C(=O)C2[C@H]3CC[C@@H]4C1[C@H]1CC[C@@H]2C1C43 5134483 KFPQILVZXPVTDW-ILVOXQTCSA-N 216.280 1.683 10 50 BDCA Nc1ccccc1N[C@H]1CC[C@@H](O)CC1 238643656 XCULPJIYGZYWSD-MGCOHNPYSA-N 206.289 1.984 10 50 BDCA Nc1ccc(/C=C2/SC(=S)NC2=O)cc1 1001022 JZCFZLIAXVFDMF-VMPITWQZSA-N 236.321 1.758 10 50 BDCA CCN1CCN(Cc2ccc(N(C)C)cc2)CC1 19362365 VMHXSKKIIPIJBK-UHFFFAOYSA-N 247.386 1.890 10 50 BDCA COc1ccc(N2CCC(=O)CC2)cc1 2559723 MHCJYEJFOPYGEL-UHFFFAOYSA-N 205.257 1.865 10 50 BDCA in-vitro CC[C@H](NC(C)C)[C@@H](O)c1ccc(O)c(O)c1 401 HUYWAWARQUIQLE-GWCFXTLKSA-N 239.315 1.908 10 50 BDCA biogenic,world Nc1sccc1C(=O)NCc1ccco1 2522242 JSQOJQNTLSMBGB-UHFFFAOYSA-N 222.269 1.853 10 50 BDCA COc1ccc(N2CCNCC2)cc1OC 4244745 XYJCQRIUCCQSKC-UHFFFAOYSA-N 222.288 1.113 10 50 BDCA in-vitro CCCN(CCO)Cc1ccc(N(C)C)cc1 277751 HLPVZWWLWLHLKS-UHFFFAOYSA-N 236.359 1.957 10 50 BDCA Nc1ccc(NC(=O)C(F)(F)F)cc1 37814 DEXJVEPWTWVUNM-UHFFFAOYSA-N 204.151 1.770 10 50 BDCA in-vitro CN1C(=O)/C(=C/c2ccncc2)SC1=S 12478673 ULZXZRKTTRIMFQ-VURMDHGXSA-N 236.321 1.913 10 50 BDCA O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 3860369 QBPFLULOKWLNNW-UHFFFAOYSA-N 240.214 1.873 10 50 BDCA endogenous,world O=C1c2ccccc2C(=O)[C@]23O[C@]12[C@H]1C=C[C@H]3C1 104288289 LMLDBOKXWROXSX-WDQYXFPCSA-N 238.242 1.779 10 50 BDCA COC(=O)c1sc([N+](=O)[O-])cc1O 8672874 CJHDSFKNSOHWCK-UHFFFAOYSA-N 203.175 1.149 10 50 BDCA in-vitro COc1cc(C=O)cc(CN(C)C)c1O 20218659 VKEQLWUOIPAOPW-UHFFFAOYSA-N 209.245 1.275 10 50 BDCA in-vitro CCCOC(=O)c1cc(O)c(O)c(O)c1 1532172 ZTHYODDOHIVTJV-UHFFFAOYSA-N 212.201 1.370 10 50 BDCA endogenous,investigational CC(=O)C(=O)CC(=O)c1ccc(C)cc1 122639685 CJZRJDDIOOBVKF-UHFFFAOYSA-N 204.225 1.726 10 50 BDCA O=C1NC(=S)S/C1=C\c1ccccc1O 1084626 ZROKEZLWNZKNSJ-YVMONPNESA-N 237.305 1.881 10 50 BDCA Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O 3881302 LRMDXTVKVHKWEK-UHFFFAOYSA-N 238.246 1.626 10 50 BDCA O=C1c2ccccc2C(=O)c2cnccc21 120276 ZLLVUAAESHIVAZ-UHFFFAOYSA-N 209.204 1.857 10 50 BDCA biogenic,in-vitro CN(C)c1ccc(CNc2ncn[nH]2)cc1 13571478 IPNRVOXKBNGNNE-UHFFFAOYSA-N 217.276 1.483 10 50 BDCA Nc1ccc(N2CCC(C(=O)O)CC2)cc1 61957960 LGEIAIUCXVOVKY-UHFFFAOYSA-N 220.272 1.570 10 50 BDCA in-vitro C[C@@H]1CN(c2ccc(N)cc2)C[C@@H](C)O1 152777 SMOGUURTGJUNNJ-NXEZZACHSA-N 206.289 1.882 10 50 BDCA in-vitro Oc1ccccc1CNc1ncnc2[nH]cnc12 114590053 AKOVXPNRITVXAR-UHFFFAOYSA-N 241.254 1.671 10 50 BDCA Nc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 20198579 BYXNEIGIJKUGON-VXGBXAGGSA-N 244.294 1.948 10 50 BDCA CN1C(=O)N(C)C(c2ccccc2O)N(C)C1=O 39233251 FTIVRAKZKPPDGC-UHFFFAOYSA-N 249.270 1.440 10 50 BDCA CC(=O)Nc1ccc(S(=O)(=O)N=[N+]=[N-])cc1 4521086 NTMHWRHEGDRTPD-UHFFFAOYSA-N 240.244 1.644 10 50 BDCA [N-]=[N+]=NCCCOCOCCN=[N+]=[N-] 199613053 KFOXRMGFYSJLNI-UHFFFAOYSA-N 200.202 1.988 10 50 BDCA Oc1ccccc1CN1CCC[C@H](O)C1 8380209 LUGQSRBKZKVHGU-NSHDSACASA-N 207.273 1.349 10 50 BDCA CN(C)C1CCN(c2ccc(N)cc2)CC1 57579616 PFDUBQQHEHJNQX-UHFFFAOYSA-N 219.332 1.799 10 50 BDCA in-vitro CC[C@H]1C(=O)NCCN1Cc1c(C)cccc1O 585117372 ZRRCKQOBFCCWDS-LBPRGKRZSA-N 248.326 1.411 10 50 BDCA C[C@H]1CN(c2ccc(N)cc2)C[C@@H](C)O1 12410556 SMOGUURTGJUNNJ-AOOOYVTPSA-N 206.289 1.882 10 50 BDCA in-vitro COC(=O)c1sc2ncccc2c1O 81073 VNGMVGWUWHNBBW-UHFFFAOYSA-N 209.226 1.789 10 50 BDCA in-vitro CN(C)C(C)(C)C(=O)c1ccc(O)c(O)c1 96027101 UWHLHWDZGPSFHM-UHFFFAOYSA-N 223.272 1.621 10 50 BDCA CC(=O)NCc1ccc(N2CCOCC2)cc1 13670846 VIFUDJSRTASBRV-UHFFFAOYSA-N 234.299 1.159 10 50 BDCA Cc1c(C)c2ccc(O)c(O)c2oc1=O 615056 LJVMXVODLKJAIN-UHFFFAOYSA-N 206.197 1.821 10 50 BDCA biogenic COC(=O)OCCc1ccc(O)c(O)c1 86043763 YUVJIRWJKNBBOI-UHFFFAOYSA-N 212.201 1.423 10 50 BDCA O=C(O)[C@H]1CS[C@H](c2ccccc2O)N1 87071 APAUAYLVDHNFBF-VXNVDRBHSA-N 225.269 1.180 10 50 BDCA c1cc2c(cc1N1CCOCC1)CCN2 26894667 TYCOEKCFYZRMAZ-UHFFFAOYSA-N 204.273 1.491 10 50 BDCA CN1CCN(CCc2ccc(N)cc2)CC1 19623913 BKUWHZDNFSRARB-UHFFFAOYSA-N 219.332 1.059 10 50 BDCA in-vitro CC(C)C(=O)N1CCN(c2ccc(N)cc2)CC1 530912 WYNNHGYMGNNUFV-UHFFFAOYSA-N 247.342 1.573 10 50 BDCA COc1ccc(NC=C2C=NNC2=O)cc1 2041707838 KJEBLRAXKOYFBR-UHFFFAOYSA-N 217.228 1.107 10 50 BDCA COCCSc1ncc([N+](=O)[O-])s1 192472699 VMOKAACNLQRBPX-UHFFFAOYSA-N 220.275 1.790 10 50 BDCA [N-]=[N+]=NC[C@@H]1CCCN1CCCC(=O)O 952963666 JAFOEQHSCALHLF-QMMMGPOBSA-N 212.253 1.626 10 50 BDCA O=C(O)[C@@H]1Nc2c(O)cccc2[C@H]2C=CC[C@@H]21 4092425 VQPJWSZWDZNVOJ-VFWDIBGWSA-N 231.251 1.931 10 50 BDCA CCN1CCN(c2ccc(N)cc2)CC1 530859 KEPUOYACJXZYTQ-UHFFFAOYSA-N 205.305 1.411 10 50 BDCA Nc1c2c(O)nc(O)cc2nn1-c1ccccc1 100254451 QDQPFDKWYQPJRB-UHFFFAOYSA-N 242.238 1.414 10 50 BDCA Nc1ccc(N2CCC[C@H](C(=O)O)C2)cc1 19088010 RHFGGTHQZGSMPS-VIFPVBQESA-N 220.272 1.570 10 50 BDCA in-vitro CC(C)(C)C1CCC2(CC1)NNC(=S)NN2 303045 VOONHXSNUIDTGL-UHFFFAOYSA-N 242.392 1.406 10 50 BDCA CN1C(=O)/C(=C2/C=CC=CN2C)SC1=S 1233118 XSOHIENOYXUXAZ-BQYQJAHWSA-N 238.337 1.703 10 50 BDCA COc1cccc(CN2CCCC2)c1O 4690698 OEOCZCVCBBGENC-UHFFFAOYSA-N 207.273 1.997 10 50 BDCA CC(C)=C1SC(N2CCOCC2)=NC1=O 507366 HYWKDPJSYJJRQB-UHFFFAOYSA-N 226.301 1.242 10 50 BDCA [N-]=[N+]=NCCOCCOCC(F)(F)F 398671340 HSRLFQUDMWNYCB-UHFFFAOYSA-N 213.159 1.892 10 50 BDCA CC(C)(C)NC[C@H](O)c1ccc(O)c(O)c1 184 PHSMOUBHYUFTDM-NSHDSACASA-N 225.288 1.519 10 50 BDCA biogenic,in-man CCCNCc1c(O)ccc2ccc(=O)oc12 140388729 KTQVGUUJMJATLP-UHFFFAOYSA-N 233.267 1.998 10 50 BDCA Nc1n[nH]c(N)c1/N=N/c1ccc([N+](=O)[O-])cc1 4087485 WGDRKGIORBVJCJ-OUKQBFOZSA-N 247.218 1.898 10 50 BDCA NC1=C(/N=N\c2ccc(O)cc2)[C@H](N)N=N1 27647207 VYXYSBWLRUYCPP-HFNCJKPHSA-N 218.220 1.354 10 50 BDCA in-vitro O=C(N[C@H]1CC=CCC1)c1cccc(O)c1O 126461179 GRLYCQIKXYJUFE-VIFPVBQESA-N 233.267 1.936 10 50 BDCA CCC(=O)C1C(=O)c2ccccc2C1=O 100221131 KNOZCKSSLOTBPA-UHFFFAOYSA-N 202.209 1.661 10 50 BDCA Nc1ccc(NC(=O)c2cccnc2)cc1 873946 PYIOLOFFPBBNGV-UHFFFAOYSA-N 213.240 1.916 10 50 BDCA in-vitro Cc1coc2c(c1=O)C(=O)c1ccoc1C2=O 402478 CPTYPAJIYYOQDJ-UHFFFAOYSA-N 230.175 1.317 10 50 BDCA O=C1CSC(=S)N1c1ccccn1 113266320 MNJAVSVDEZOBKF-UHFFFAOYSA-N 210.283 1.446 10 50 BDCA Cc1nc2c(CN(C)C)c(O)ccc2[nH]1 229665 KOXFMYCKLMXBLJ-UHFFFAOYSA-N 205.261 1.639 10 50 BDCA [N-]=[N+]=NC[C@H]1CCCN1CCCC(=O)O 952963656 JAFOEQHSCALHLF-MRVPVSSYSA-N 212.253 1.626 10 50 BDCA COc1ccc(Br)c(O)c1O 395997 FRPLUCSOQCYPPX-UHFFFAOYSA-N 219.034 1.869 10 50 BDCA CCN1CCN(Cc2ccccc2O)CC1 23281860 QHVLEPYZVODEIW-UHFFFAOYSA-N 220.316 1.530 10 50 BDCA COc1ccc(N2CCN[C@H](C)C2)cc1 16944686 IYVXIVANRDSBDT-SNVBAGLBSA-N 206.289 1.493 10 50 BDCA O=C1CSC(=S)N1Cc1cccnc1 1149129 HVOPSRSIFJPCRF-UHFFFAOYSA-N 224.310 1.442 10 50 BDCA O=[N+]([O-])/C=C/c1cc(O)c(O)cc1[N+](=O)[O-] 36439264 CRZSVYVRNQBKHH-OWOJBTEDSA-N 226.144 1.253 10 50 BDCA Cc1cc(/C=C2\C(=O)NC(=O)N=C2O)c(C)n1C 2949564 MLTSEFIKMJOBFA-UHFFFAOYSA-N 247.254 1.232 10 50 BDCA Nc1ccc(CCN2CCOCC2)cc1 19623909 LLPIMIMXCXEFER-UHFFFAOYSA-N 206.289 1.144 10 50 BDCA in-vitro CC1(C)NC(=O)N(Cc2ccc(N)cc2)C1=O 4344104 WLSLGPHSFHJLCO-UHFFFAOYSA-N 233.271 1.099 10 50 BDCA CC1=NNC(=O)C1=CNc1ccc(C)cc1 2042436035 IRQJODJGAURDTL-UHFFFAOYSA-N 215.256 1.797 10 50 BDCA Oc1ccc(C2=CSC3=NCCN23)cc1O 50613 DFKSLAHGEOVWTN-UHFFFAOYSA-N 234.280 1.815 10 50 BDCA COc1cccc(CN2CCOCC2)c1O 19634894 MYUITUPMQAHZJC-UHFFFAOYSA-N 223.272 1.233 10 50 BDCA C[C@@H]1[C@H]([N+](=O)[O-])C12C(=O)c1ccccc1C2=O 292311 ACGFQGQTKRISRU-MUWHJKNJSA-N 231.207 1.347 10 50 BDCA COc1cc(Br)cc(O)c1O 2531059 WKDVOCHWXMVPIP-UHFFFAOYSA-N 219.034 1.869 10 50 BDCA in-vitro O=C(C(=O)c1ccccn1)c1ccccn1 1747039 PIINXYKJQGMIOZ-UHFFFAOYSA-N 212.208 1.542 10 50 BDCA O=C1CCC[C@H](C(=O)c2ccco2)C1=O 122643286 MFBWJDBNLUIHDJ-ZETCQYMHSA-N 206.197 1.401 10 50 BDCA NCc1ccc(Br)cc1O 82639036 LDTJJRBVBKQOLQ-UHFFFAOYSA-N 202.051 1.613 10 50 BDCA in-vitro CC1(C)OC(=O)C(=Cc2ccc[nH]2)C(=O)O1 138974 BBNAXFLKFJZVEN-UHFFFAOYSA-N 221.212 1.234 10 50 BDCA O=C1NC(=S)N=C(O)/C1=C\c1ccco1 17747695 VQRARDATQWRHGF-UHFFFAOYSA-N 222.225 1.034 10 50 BDCA in-vitro C[C@@H](O)CNCc1ccc(N(C)C)cc1 5551300 LJODFMFPKSMPMP-SNVBAGLBSA-N 208.305 1.223 10 50 BDCA CN1C(=O)S[C@@H](Cc2ccc(N)cc2)C1=O 1395189 YNRZYTLQKBPRHE-VIFPVBQESA-N 236.296 1.505 10 50 BDCA CC(C)(C)OC(=O)NCC[C@@H](N=[N+]=[N-])C(=O)O 108644370 JLMWKZYQNHSSAD-ZCFIWIBFSA-N 244.251 1.665 10 50 BDCA Oc1cccc(Cl)c1CN1CCOCC1 154515552 UVEJNGCSTPQXEQ-UHFFFAOYSA-N 227.691 1.878 10 50 BDCA C[C@H](Nn1cnnc1)c1cc(Cl)ccc1O 526625 FJVNVFKWUSPLRI-ZETCQYMHSA-N 238.678 1.942 10 50 BDCA Oc1ccc(-c2ncccc2O)cc1O 375097 WSUZJONHBCXHCM-UHFFFAOYSA-N 203.197 1.865 10 50 BDCA Cc1cccc([C@@H]2NCCc3[nH]cnc32)c1O 65497691 FHBLEQKPXVRERF-NSHDSACASA-N 229.283 1.659 10 50 BDCA [N-]=[N+]=NCC(=O)N1CCc2ccccc21 100034498 SGFNJXXGSVGOPM-UHFFFAOYSA-N 202.217 1.886 10 50 BDCA CC1=NNC(=O)C1=CNCc1ccc(Cl)cc1 2041706319 XVOXUDXWNRRETM-UHFFFAOYSA-N 249.701 1.819 10 50 BDCA C=CC(=O)N[C@@H]1CCN(c2ccc(OC)cc2)C1 1335287728 PSWUADGLQABFPJ-LLVKDONJSA-N 246.310 1.576 10 50 BDCA Cc1cccc(C)c1NC=C1C=NNC1=O 2042436030 FSEZDTSIGVIDGW-UHFFFAOYSA-N 215.256 1.715 10 50 BDCA CC1(C)OC(=O)C(=Cc2cccs2)C(=O)O1 119010 NUWFXIJTIAJXML-UHFFFAOYSA-N 238.264 1.968 10 50 BDCA biogenic O=C1CC(=O)N(c2cccc(Cl)c2)N1 438161 APADQNGCMHCBLF-UHFFFAOYSA-N 210.620 1.108 10 50 BDCA CCN(CC)c1ccc(CNc2nn[nH]n2)cc1 4935064 DRQJKCGCLFBEFL-UHFFFAOYSA-N 246.318 1.658 10 50 BDCA Nc1ccc(CN2CCSCC2)cc1 20256963 KCEPOOYWVQZKEV-UHFFFAOYSA-N 208.330 1.818 10 50 BDCA in-vitro NC1=NC(=O)/C(=C/c2ccc(O)cc2)S1 13739535 YBHQCJILTOVLHD-YVMONPNESA-N 220.253 1.321 10 50 BDCA in-vitro Nc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 100149462 BYXNEIGIJKUGON-TXEJJXNPSA-N 244.294 1.948 10 50 BDCA Oc1ccc(F)cc1[C@H]1NCCc2[nH]cnc21 65370595 DTDILFZDVJCEHX-LLVKDONJSA-N 233.246 1.490 10 50 BDCA O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O 507420 ZRDYULMDEGRWRC-UHFFFAOYSA-N 246.218 1.740 10 50 BDCA in-vitro CN(C)c1ccc(CN2CCOCC2)cc1 23282262 SKSNFXBQRYDTGY-UHFFFAOYSA-N 220.316 1.585 10 50 BDCA CN1CCN(Cc2ccccc2O)CC1 19359484 OBHRMGXZZMKBMC-UHFFFAOYSA-N 206.289 1.140 10 50 BDCA in-vitro CCN(CC)CC(=O)c1ccc(O)c(O)c1 1602813 YYBGWGLGOFFORL-UHFFFAOYSA-N 223.272 1.622 10 50 BDCA CN(C)C1(C)C(=O)c2ccccc2C1=O 22064690 WUPFZRMVIGFOCV-UHFFFAOYSA-N 203.241 1.386 10 50 BDCA CN(C)c1ccc(CNC(C)(C)CO)cc1 359875 JFCRVCBYNAHSDQ-UHFFFAOYSA-N 222.332 1.613 10 50 BDCA Nc1ccc(OCCN2CCCC2)cc1 4938422 OTYZNDKWNPQQJP-UHFFFAOYSA-N 206.289 1.743 10 50 BDCA CC(C)(C)OC(=O)NC[C@H](N=[N+]=[N-])C(=O)O 108644354 IVADUQQDYTXXQS-YFKPBYRVSA-N 230.224 1.275 10 50 BDCA CC(C)(C)OC(=O)CC[C@H](N=[N+]=[N-])C(=O)O 101087273 DHEKPGJJDAHOLO-LURJTMIESA-N 229.236 1.872 10 50 BDCA CN(C)c1ccc(CN2CCC[C@H](O)C2)cc1 238078 APAWBOUGMPJQKM-AWEZNQCLSA-N 234.343 1.709 10 50 BDCA CC(C)(C)OC(=O)COCCN=[N+]=[N-] 96503358 VYUUTJWBKOGROL-UHFFFAOYSA-N 201.226 1.655 10 50 BDCA in-vitro CN(C)c1ccc(/C=C2\SC(N)=NC2=O)cc1 5214906 QRJLWJBAVGYHDZ-YFHOEESVSA-N 247.323 1.682 10 50 BDCA COC(=O)c1sc2nc(C)ccc2c1N 293320 HMMFNSAWWIYSJL-UHFFFAOYSA-N 222.269 1.974 10 50 BDCA CC(=O)NC1=NC(=O)/C(=C\c2ccco2)S1 71774303 ZRQPYDLSAHNTML-VMPITWQZSA-N 236.252 1.386 10 50 BDCA CCOC(=O)NCc1ccc(N(C)C)cc1 5736856 OZAXCOXIOSFDTH-UHFFFAOYSA-N 222.288 1.999 10 50 BDCA O=C1NC(=O)/C(=C\c2ccc(O)c(O)c2)S1 2566854 MYQOFENGCCDZOW-XBXARRHUSA-N 237.236 1.422 10 50 BDCA O=C1C(=O)[C@@H]2[C@H]3[C@@H]4C[C@@H]4[C@@H]4[C@@H]1[C@@H]1[C@H]([C@H]43)[C@H]2[C@H]2C[C@@H]12 257053089 KPZGVZVLGTZKGK-GDDPRNTCSA-N 240.302 1.394 10 50 BDCA Nc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 100149466 BYXNEIGIJKUGON-RYUDHWBXSA-N 244.294 1.948 10 50 BDCA COc1ccccc1NC=C1C=NNC1=O 2041706299 QDOXCKCEQKEWGM-UHFFFAOYSA-N 217.228 1.107 10 50 BDCA CNCc1ccc(N2CCOCC2)cc1 3880941 LLNHXXWEDXRMFE-UHFFFAOYSA-N 206.289 1.243 10 50 BDCA in-vitro O=C(O)/C=C/c1ccc(N2CCOCC2)cc1 12410407 PTIOADUSEPAKPX-ZZXKWVIFSA-N 233.267 1.621 10 50 BDCA C[n+]1ccc(C2C(=O)c3ccccc3C2=O)cc1 101012479 LHHLWQIMKBXTGV-UHFFFAOYSA-N 238.266 1.674 10 50 BDCA NCc1cc(Br)cc(CN)c1O 95616349 ANLYOWBBIQQFIK-UHFFFAOYSA-N 231.093 1.072 10 50 BDCA in-vitro O=C1NC(=S)N=C(O)/C1=C/c1cccs1 6093580 WCJYQNYSKWLZTR-UHFFFAOYSA-N 238.293 1.503 10 50 BDCA Cc1ccc(N2NC(=O)CC2=O)c(C)c1 5379865 VDFZUYVVCURXSP-UHFFFAOYSA-N 204.229 1.071 10 50 BDCA CCOC(=O)CCc1cc(O)cs1 261493449 BHGQAMUFHMGAQE-UHFFFAOYSA-N 200.259 1.949 10 50 BDCA CCS(=O)(=O)Nc1ccc(O)cc1 3074383 BEHVPEWFNWIASN-UHFFFAOYSA-N 201.247 1.154 10 50 BDCA COC(=O)c1cc(Br)cc(O)c1O 5526416 DADZQRYTHXRMPM-UHFFFAOYSA-N 247.044 1.647 10 50 BDCA in-vitro CC(C)(C)OC(=O)C[C@H](N=[N+]=[N-])C(=O)O 100214581 FNIVRLAVVDBWQZ-YFKPBYRVSA-N 215.209 1.482 10 50 BDCA O=C1C(=O)[C@@]23CC=CC[C@]2(CCCC3)C1=O 101044110 CQKNEAQLVZAGAO-STQMWFEESA-N 218.252 1.604 10 50 BDCA C[Sn](C)(C)N=[N+]=N 196007989 PGSSUZGAQQVOGV-UHFFFAOYSA-N 206.845 1.372 10 50 BDCA O=C(O)[C@@H]1Nc2c(O)cccc2[C@H]2C=CC[C@H]21 4092427 VQPJWSZWDZNVOJ-JWKOBGCHSA-N 231.251 1.931 10 50 BDCA CC[C@@H]1C(=O)C(=O)[C@H](c2ccccc2)C1=O 214074498 FHYCHIZDPDPUCA-VHSXEESVSA-N 216.236 1.517 10 50 BDCA COc1ccc(CN2CCC(O)CC2)c(O)c1 4988569 JCZGPEPLMRLJFL-UHFFFAOYSA-N 237.299 1.358 10 50 BDCA CN(C)c1ccc(CN2CCNCC2)cc1 19726886 WBSHKPALUOHZAK-UHFFFAOYSA-N 219.332 1.158 10 50 BDCA in-vitro CC/C(C)=C1\SC(N2CCOCC2)=NC1=O 12341611 POUGMMNWNZCCKK-HJWRWDBZSA-N 240.328 1.632 10 50 BDCA O=C1c2ccccc2C(=O)c2cc(CO)ccc21 3861620 JYKHAJGLEVKEAA-UHFFFAOYSA-N 238.242 1.954 10 50 BDCA biogenic,in-vitro O=C(O)[C@@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@@H]12 13116419 VQPJWSZWDZNVOJ-LPBBDHJYSA-N 231.251 1.931 10 50 BDCA Oc1ccc(F)cc1CN1CCN2CC[C@H]1C2 381835338 XQLJMGRLFVOURK-LBPRGKRZSA-N 236.290 1.421 10 50 BDCA COc1cccc([C@@H]2NCCc3[nH]cnc32)c1O 65461172 VUVZMLWRTUPTGS-NSHDSACASA-N 245.282 1.359 10 50 BDCA Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O 3902902 FBMQNRKSAWNXBT-UHFFFAOYSA-N 238.246 1.626 10 50 BDCA biogenic,in-vivo O=C1NC(=S)S/C1=C/c1ccncc1 1234198 KNTSNHQKRQFSSZ-FNORWQNLSA-N 222.294 1.570 10 50 BDCA Nc1ccc(OCCCN2CCOCC2)cc1 19731919 KDHPQNXUMCNVCX-UHFFFAOYSA-N 236.315 1.370 10 50 BDCA in-vitro O=C1CC(=O)N(c2cc(Cl)cc(Cl)c2)N1 859618 KZKJPEIUVLLUJE-UHFFFAOYSA-N 245.065 1.761 10 50 BDCA Nc1ccc(N2CCC[C@@H](C(=O)O)C2)cc1 19088005 RHFGGTHQZGSMPS-SECBINFHSA-N 220.272 1.570 10 50 BDCA in-vitro COC(=O)c1sc2ncccc2c1N 149174 STCNNBXPNILVDE-UHFFFAOYSA-N 208.242 1.665 10 50 BDCA in-vitro O=C1NN=CC1=CNc1ccc(Cl)cc1 2042435959 LWXSIZZHUASXEG-UHFFFAOYSA-N 221.647 1.751 10 50 BDCA Cc1ccc(/C=C2/SC(N)=NC2=O)o1 2458557 HUANHNHOVBDLJJ-QPJJXVBHSA-N 208.242 1.517 10 50 BDCA [N-]=[N+]=NCCOCCOCCN=[N+]=[N-] 15781858 OHZGAFKSAANFAS-UHFFFAOYSA-N 200.202 1.640 10 50 BDCA in-vitro O=C1N=C(O)/C(=C\C=C\c2ccco2)C(=O)N1 8994583 PRGJOMANJQAXIH-HNQUOIGGSA-N 232.195 1.426 10 50 BDCA in-vitro O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1 1683365 DKJVSIITPZVTRO-UHFFFAOYSA-N 240.236 1.498 10 50 BDCA CN(C)c1ccc(CN2CCC[C@@H](O)C2)cc1 238073 APAWBOUGMPJQKM-CQSZACIVSA-N 234.343 1.709 10 50 BDCA C[C@H]1[C@H]([N+](=O)[O-])C12C(=O)c1ccccc1C2=O 292309 ACGFQGQTKRISRU-RCOVLWMOSA-N 231.207 1.347 10 50 BDCA Cc1cccc(O)c1CN1CC[C@H](C(N)=O)C1 585117204 USPKEJHOYODJBH-JTQLQIEISA-N 234.299 1.008 10 50 BDCA O=C1C(=O)[C@@H]2[C@H]3CC[C@H]4C3C3[C@H](C=C[C@H]32)[C@H]14 254898025 MBDZNXZQYJZLTE-YWPHQTAASA-N 214.264 1.459 10 50 BDCA CC(C)NC[C@@H](O)c1ccc(O)c(O)c1 56653 JWZZKOKVBUJMES-LLVKDONJSA-N 211.261 1.129 10 50 BDCA endogenous,fda O=C1CC(=O)c2cc3c(cc21)C(=O)CC3=O 100660793 IIQAKBNZSYJRLU-UHFFFAOYSA-N 214.176 1.225 10 50 BDCA Nc1ccc(CS(=O)(=O)N2CCCC2)cc1 5041177 VNSKHALYBQZMFW-UHFFFAOYSA-N 240.328 1.194 10 50 BDCA biogenic,in-vitro CCn1cn[nH]c1=NCc1cc(F)ccc1O 1875284165 PCSYPJRKOWTEFJ-UHFFFAOYSA-N 236.250 1.177 10 50 BDCA NC(=O)c1cc(Oc2ccc(N)cc2)ccn1 8764127 UWFQBNUDTOONHQ-UHFFFAOYSA-N 229.239 1.555 10 50 BDCA O=C1NN=CC1=CNc1ccccc1Cl 2042434476 GHGIIBIZZBWCGP-UHFFFAOYSA-N 221.647 1.751 10 50 BDCA CCOC(=O)CCc1ccc(O)c(O)c1 156044 MHJZKZOOQLSKTN-UHFFFAOYSA-N 210.229 1.594 10 50 BDCA in-vitro Cc1nc([N+](=O)[O-])cn1-c1ccc(N)cc1 198847 PUFSLAGSBRVUOB-UHFFFAOYSA-N 218.216 1.671 10 50 BDCA NCCNCc1cc(Cl)cc(Cl)c1O 37712497 CBHOZLSOMBNGMR-UHFFFAOYSA-N 235.114 1.747 10 50 BDCA in-vitro CCC1(NC)C(=O)c2ccccc2C1=O 19885249 LDYGJOOHMBDCHE-UHFFFAOYSA-N 203.241 1.434 10 50 BDCA COCCOC(=O)/N=N/C(=O)OCCOC 44713541 PGHKJMVOHWKSLJ-MDZDMXLPSA-N 234.208 1.005 10 50 BDCA CCOC(=O)C1CCN(C(=O)CN=[N+]=[N-])CC1 229005028 BTHWCORQODGOMY-UHFFFAOYSA-N 240.263 1.098 10 50 BDCA O=C1c2cccc(O)c2C(=O)c2cccc(O)c21 3875803 JPICKYUTICNNNJ-UHFFFAOYSA-N 240.214 1.873 10 50 BDCA biogenic,in-vitro