smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H]1Cc2nc[nH]c2[C@@H](c2ccccc2O)N1 27405889 NCQYLJPYWGWZME-PRHODGIISA-N 229.283 1.739 10 1 BDCF Nc1n[nH]c(N)c1/N=N\c1ccccc1 100424609 BLXRKDXUWQFGAW-SEYXRHQNSA-N 202.221 1.990 10 1 BDCF CCC[C@@]1(O)OC(=O)c2c1cc(O)c(O)c2C 2356717803 XKLHVAGRLHIBDJ-GFCCVEGCSA-N 238.239 1.522 10 1 BDCF Nc1ccc(Cn2cnc3ncnc-3c2O)cc1 100761566 YQHBSYAKSDYQTL-UHFFFAOYSA-N 241.254 1.114 10 1 BDCF O=c1[nH]cnc(O)c1/N=N\c1ccccc1 96901538 IAEMONUXDVJCEA-YPKPFQOOSA-N 216.200 1.891 10 1 BDCF CN1CCc2c[nH]c3ccc(O)c(c23)C1 1911573649 ADGJTUDRZPNOEL-UHFFFAOYSA-N 202.257 1.861 10 1 BDCF Oc1cc2c(cc1O)[C@H]1NCCC[C@H]1C2 299831697 QIWLGVDDXIYFFV-MADCSZMMSA-N 205.257 1.695 10 1 BDCF O=C1c2ccccc2C(=O)c2c(CO)cccc21 113821349 BMTMWCVGAVWDRA-UHFFFAOYSA-N 238.242 1.954 10 1 BDCF Nc1nccn2c(-c3ccc(O)c(O)c3)cnc12 1857754444 PIYLFBGYTMZLTG-UHFFFAOYSA-N 242.238 1.390 10 1 BDCF CN(C)/N=N/c1ccc([N+](=O)[O-])cc1C(=O)O 5341475 CWNMHHFBFOLRDS-ZHACJKMWSA-N 238.203 1.853 10 1 BDCF O=S=C(c1ccccc1)c1cnns1 3844454 UZLAXAPUFFKOCX-UHFFFAOYSA-N 222.294 1.320 10 1 BDCF biogenic CC(=O)c1[nH]c2cc(O)nc(O)c2c1C 957950226 CEBHSDUBMUOHSS-UHFFFAOYSA-N 206.201 1.485 10 1 BDCF COc1c(O)c(O)cc(CC(C)=O)c1C=O 2356711858 CXFLZKRCHJUUNK-UHFFFAOYSA-N 224.212 1.050 10 1 BDCF COc1ccc2c(c1)[C@@]1(C)CCNC(=O)[C@@H]1N2C 2356284101 NRYXRUKFJJJNEL-GXTWGEPZSA-N 246.310 1.291 10 1 BDCF O=C1c2cnncc2C(=O)c2c1cc1ccccn21 64479739 IWXKHJQYIIDFMJ-UHFFFAOYSA-N 249.229 1.505 10 1 BDCF C[C@@H](CC(=O)c1cccc(O)c1O)C(=O)O 238776373 OPOVMNDABAKVQM-LURJTMIESA-N 224.212 1.391 10 1 BDCF O=C(c1cccc(O)c1)c1cc(O)c(O)c(O)c1 64526888 BGRHXPHEMQYXJP-UHFFFAOYSA-N 246.218 1.740 10 1 BDCF O=C1NC(=S)S/C1=C/c1ccc(O)nc1 474609127 OIDWONIRTGINFI-ZZXKWVIFSA-N 238.293 1.276 10 1 BDCF Cc1occ2c1C(=O)c1c(O)ccc(O)c1C2=O 14490611 JYJNQZBODMZAMR-UHFFFAOYSA-N 244.202 1.775 10 1 BDCF biogenic,in-vitro COc1cc(O)c2c(c1)C(=O)c1cocc1C2=O 13335497 NPKYBMODAXLIRV-UHFFFAOYSA-N 244.202 1.769 10 1 BDCF COc1cc2c(c(O)c1OC)C[N+](C)(C)CC2 14724826 BGUORVLJADIEOW-UHFFFAOYSA-O 238.307 1.542 10 1 BDCF C[C@@H](CN=[N+]=[N-])CN1CC[C@H](O)CCC1=O 15937364 MWXYJSRNZUFSCQ-DTWKUNHWSA-N 226.280 1.306 10 3 BDCF Cc1c(O)c(O)c(C)c2c(CCN)c[nH]c12 6069188 ZPYZCLCQXCZFIP-UHFFFAOYSA-N 220.272 1.697 10 1 BDCF CC(=O)C(=O)c1c[nH]c2cc(O)ccc12 2356802126 RWPADBHNEJRNIN-UHFFFAOYSA-N 203.197 1.645 10 1 BDCF CC[C@@]1(Cc2ccc(N)cc2)CCC(=O)NC1=O 95570925 SMYZVPCWCHZRDC-AWEZNQCLSA-N 246.310 1.644 10 1 BDCF CCc1nsc2c1C(=O)c1cccnc1C2=O 1911579704 KAUOOOHMQCBMQE-UHFFFAOYSA-N 244.275 1.876 10 1 BDCF Cc1cn(CC(=O)c2ccc(O)c(O)c2)cn1 45364899 GGJZSBCTAORAJJ-UHFFFAOYSA-N 232.239 1.486 10 1 BDCF CCOC(=O)c1cn[nH]c1/N=N/N(C)C 18252463 NSPHOSJPVHHXCL-VAWYXSNFSA-N 211.225 1.147 10 1 BDCF Cc1nsc2c1C(=O)c1cccnc1C2=O 1911586764 MJMRHMCEUCTAHE-UHFFFAOYSA-N 230.248 1.622 10 1 BDCF C[N@@+]1([O-])CCc2c[nH]c3ccc(O)c(c23)C1 257614933 WVMOSIYLIYRNPY-CQSZACIVSA-N 218.256 1.874 10 1 BDCF COC(OC)[C@@H](OC)c1ccc(O)c(O)c1 34081046 GJZGSHAHIYNSKQ-JTQLQIEISA-N 228.244 1.404 10 1 BDCF COC(OC)C(=O)C(=O)c1ccccc1 147080354 IUNQJUIIJBHXDU-UHFFFAOYSA-N 208.213 1.057 10 1 BDCF in-vitro CC(=O)c1nc2c([nH]1)C(=O)c1ccccc1C2=O 299833247 NQQMJTCLPALGHB-UHFFFAOYSA-N 240.218 1.388 10 1 BDCF CN(C(=O)C1(C(=O)C=[N+]=[N-])CC1)c1ccccc1 5836993 CAEZADPXYXIKNG-UHFFFAOYSA-N 243.266 1.299 10 1 BDCF Nc1ccc(CNC2=NCCCC2)cc1 2046782 FWTCHDHYLQERRE-UHFFFAOYSA-N 203.289 1.941 10 1 BDCF in-vitro Cc1cc(O)c2c(c1)N1CCCCN1[C@@H]2C(=O)O 2356867839 WWSDOOLVJNVZPQ-LBPRGKRZSA-N 248.282 1.657 10 1 BDCF [N-]=[N+]=CC(=O)OCC1SCCCS1 5541776 SGXRLDWHYVZMPR-UHFFFAOYSA-N 218.303 1.026 10 1 BDCF CN1C[C@H]2C(Cc3ccc(N)cc3)=NO[C@H]2C1 169358344 ZZLLYRQSLXFNKI-AAEUAGOBSA-N 231.299 1.128 10 1 BDCF O=C1c2cc(O)c(O)cc2CCn2cccc21 1857648798 URCOXKJFJBROIA-UHFFFAOYSA-N 229.235 1.686 10 1 BDCF Cc1cc(NCC(=O)c2ccc(O)c(O)c2)[nH]n1 59064080 LHXYNDSGEDISEA-UHFFFAOYSA-N 247.254 1.424 10 1 BDCF Cc1cc2c(cc1O)[C@](C)(O)C(C)(C)C(=O)C2=O 2356723828 VCFVIJOFTGYSFF-AWEZNQCLSA-N 248.278 1.700 10 1 BDCF O=Cc1cc2c(o1)C(=O)c1ccccc1C2=O 1862788 UADBPJPLVDEBOC-UHFFFAOYSA-N 226.187 1.868 10 1 BDCF CC(C)NC[C@H]1OCCc2c1ccc(O)c2O 11422432 MQBIFSRHBOTBBZ-GFCCVEGCSA-N 237.299 1.710 10 1 BDCF CC[C@H]1C(=O)N(CC)c2scc(C)[n+]2C1=O 100962409 FBHSOYHOGZMYOK-QMMMGPOBSA-N 239.320 1.377 10 1 BDCF CC(C)N[C@H]1CCc2c(ccc(O)c2O)C1 27899352 APBTYABCTLBTAV-JTQLQIEISA-N 221.300 1.953 10 1 BDCF O=C1c2cnccc2C(=O)c2c(O)cccc21 28128299 NKSCPRHVPZUDNK-UHFFFAOYSA-N 225.203 1.563 10 1 BDCF NC[C@H]1c2cc(O)ccc2-c2c1ccc(O)c2O 6093691 KQVZVMZWAHAQGC-LLVKDONJSA-N 243.262 1.874 10 1 BDCF in-vivo CC(=O)[C@H](CN=NC(N)=O)c1ccccc1 2356841729 MHALKYZJPNQODA-JTQLQIEISA-N 219.244 1.890 10 1 BDCF CCOc1cccc2c1C(=O)[C@@H]1O[C@H]1C2=O 169329571 JQYAZAVYAFDCNJ-RYUDHWBXSA-N 218.208 1.232 10 1 BDCF CCn1nnc2c1C(=O)c1ccccc1C2=O 66259103 ZVLAOOKTOHWZBG-UHFFFAOYSA-N 227.223 1.073 10 1 BDCF CC(C)NC[C@@H]1NCCc2cc(O)c(O)cc21 27560032 MSFCPVGOFOWBQN-NSHDSACASA-N 236.315 1.283 10 1 BDCF CCN1C(C)=N[C@H]2C(=O)c3ccccc3C(=O)[C@H]21 31841974 HXAKIKRBEUKEFI-NEPJUHHUSA-N 242.278 1.557 10 1 BDCF O=c1cc(/N=N/Cc2ccccc2)[nH]c(=O)[nH]1 169692365 FCBHOUBZVOLWEQ-NTCAYCPXSA-N 230.227 1.347 10 1 BDCF C[C@H]1C[C@@]23O[C@]2(CO1)C(=O)c1ccccc1C3=O 473103997 NSGKUEDYNOBXSL-ULCPSODYSA-N 244.246 1.382 10 1 BDCF Cc1ccc2c(n1)C(=O)c1c(O)cccc1C2=O 40411138 UYSUEPNRZRZNRS-UHFFFAOYSA-N 239.230 1.871 10 1 BDCF CN(C)/N=N/c1ccc(Cl)cc1C(N)=O 18103037 UVKXBTLCAMGMRO-OUKQBFOZSA-N 226.667 1.999 10 1 BDCF N=C1C=C2c3c(c[nH]c3C1=O)C[C@H]1OCCCN21 238758937 CLAPNKMEQIYQLC-SNVBAGLBSA-N 243.266 1.176 10 1 BDCF Cc1occ2c1C(=O)c1c(ccc(O)c1O)C2=O 66077636 ZKXBYRRZBFPJNW-UHFFFAOYSA-N 244.202 1.775 10 1 BDCF Cc1cnc2c(c1)C(=O)c1cc(C)cnc1C2=O 28366903 FXAOAVSIVLWYOW-UHFFFAOYSA-N 238.246 1.869 10 1 BDCF O=C(O)c1ccc2n1Cc1c(ccc(O)c1O)C2 2356840169 MOFOFKUUAFKEGG-UHFFFAOYSA-N 245.234 1.550 10 1 BDCF Oc1cc(O)c(Br)c(O)c1O 2356809029 AMTQXLZUEHMVEM-UHFFFAOYSA-N 221.006 1.272 10 1 BDCF Oc1ccc([C@H]2C[C@H]3CC[C@H]2NC3)cc1O 101238628 ZVZVYRRINSMMFC-FBIMIBRVSA-N 219.284 1.953 10 1 BDCF CCCCCN(C)/N=N/c1[nH]cnc1C(N)=O 18058092 GYKARXVGMYBIQL-CCEZHUSRSA-N 238.295 1.629 10 1 BDCF C[N@+]1([O-])CCc2c[nH]c3ccc(O)c(c23)C1 255278159 WVMOSIYLIYRNPY-AWEZNQCLSA-N 218.256 1.874 10 1 BDCF CCc1nsc2c1C(=O)c1ncccc1C2=O 1911572494 VNYSWINAVHSPOY-UHFFFAOYSA-N 244.275 1.876 10 1 BDCF Cc1nnc(/N=N/Cc2ccccc2O)n1N 169691096 OCUFVYNNGOXWMH-WYMLVPIESA-N 232.247 1.290 10 1 BDCF CC(=O)OCO/N=[N+](\[O-])NC1CCCCC1 13831438 XQEGWVLDEICQCU-UHFFFAOYSA-N 231.252 1.238 10 1 BDCF CC(C)NC[C@@H](O)c1cc(O)c(O)c(F)c1 27733416 VFGKJSAOMSVJOX-SNVBAGLBSA-N 229.251 1.268 10 1 BDCF NC(=O)c1nc[nH]c1NN=NCc1ccco1 1857649513 VHOLQKHMQTUAKK-UHFFFAOYSA-N 234.219 1.081 10 1 BDCF CN(C)/N=N/c1ccc2[nH]c(=O)[nH]c2c1 1649666 NRRTWQIEQWKPCR-OUKQBFOZSA-N 205.221 1.417 10 1 BDCF COc1cc2occc(=O)c2c(O)c1O 206293567 JANFUTOCHBHFRD-UHFFFAOYSA-N 208.169 1.213 10 1 BDCF Cc1cnc2c(c1)C(=O)c1cccnc1C2=O 26817687 XVXWDZYWGRHSJR-UHFFFAOYSA-N 224.219 1.560 10 1 BDCF Oc1ccc2c(c1O)CC[C@@H]2C1=NCCN1 27524011 POWMQXLZACJAFO-VIFPVBQESA-N 218.256 1.129 10 1 BDCF O=c1cccc2n1C[C@H]1CCCN3CCC=C2[C@H]13 33830590 POPJONPBVXYYED-ABAIWWIYSA-N 242.322 1.730 10 1 BDCF O=[N+]([O-])C1=CC=C[C@@H]2Nc3ccccc3N[C@H]12 27871594 LIROSQCBFLWCJI-JQWIXIFHSA-N 229.239 1.992 10 1 BDCF O=c1cc(C/N=N/c2ccccc2)[nH]c(=O)[nH]1 169694027 OCLGCDGYRPLALW-NTCAYCPXSA-N 230.227 1.347 10 1 BDCF NC1=CN2c3ccccc3N(CC(=O)O)[C@@H]2C=C1 102952294 HSOKAJOUEUJWEU-GFCCVEGCSA-N 243.266 1.094 10 1 BDCF O=C(O)c1cc(O)c(=O)c2cc(O)c(O)cc2c1 13527332 RXQRHIPYRUMSHM-UHFFFAOYSA-N 248.190 1.015 10 1 BDCF Oc1cc2c(cc1O)[C@H]1NCCC[C@@H]1C2 299831696 QIWLGVDDXIYFFV-KRTXAFLBSA-N 205.257 1.695 10 1 BDCF CO[C@@H](CNC(C)C)c1ccc(O)c(O)c1 138310235 DNXULWWRBXFJSM-LBPRGKRZSA-N 225.288 1.783 10 1 BDCF CN(C)Cc1ccc2c(c1)NC(=O)[C@@H]1CCCN21 42966740 GACYULOPBWQXQH-ZDUSSCGKSA-N 245.326 1.669 10 1 BDCF O=c1c(O)cccc2cc(F)c(O)c(O)c12 142012921 MMFWHFUVTFQFIS-UHFFFAOYSA-N 222.171 1.456 10 1 BDCF C[C@@H]1Cc2nc[nH]c2[C@H](c2ccccc2O)N1 27405893 NCQYLJPYWGWZME-PELKAZGASA-N 229.283 1.739 10 1 BDCF Oc1ccccc1[C@@H]1NC(=S)N2CCCCN12 96282409 LIRSYJSBUZPLQU-LLVKDONJSA-N 249.339 1.592 10 1 BDCF O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 3198923 XCSLJQFPTAZKDV-UHFFFAOYSA-N 248.190 1.015 10 3 BDCF biogenic,in-vitro CC(=O)N1CCC(c2ccc(O)cc2O)=N1 34632960 VVVMGGIOJQGEHZ-UHFFFAOYSA-N 220.228 1.054 10 1 BDCF Nc1nc(O)cc(N=Nc2ccc(O)cc2)n1 254046507 REZVRJZHTFIXDK-UHFFFAOYSA-N 231.215 1.885 10 1 BDCF Cn1cnc2c1C(=O)c1ccccc1C2=O 999170 JACOTWCBHGVZLP-UHFFFAOYSA-N 212.208 1.196 10 1 BDCF Nc1cccc(C2=S=C3C=CC=CN3C2=O)c1 377408401 YAPHPIDNFSJREI-UHFFFAOYSA-N 242.303 1.578 10 1 BDCF CCCn1cnc2c(/N=N/O)ncnc21 5807502 XWMVIGIQWLWHSC-UHFFFAOYSA-N 206.209 1.709 10 1 BDCF O=C(Cc1cccnc1)c1ccc(O)c(O)c1O 1857772076 ZZDOBRCTMZCWRX-UHFFFAOYSA-N 245.234 1.624 10 1 BDCF COc1c(O)c(O)c2oc(=O)ccc2c1OC 238779558 XVBXPUOVCFQYRK-UHFFFAOYSA-N 238.195 1.221 10 1 BDCF CC[C@@H]1C(=O)N(CC)c2scc(C)[n+]2C1=O 100962412 FBHSOYHOGZMYOK-MRVPVSSYSA-N 239.320 1.377 10 1 BDCF Cc1nnc(=O)[nH]c1/N=N/Cc1cccs1 169687916 YSBLINDQHSHFBA-JLHYYAGUSA-N 235.272 1.819 10 1 BDCF O=C(O)c1cccc(/N=N\N2CCOCC2)c1 13118690 FJOJMDRFIZQWIZ-SEYXRHQNSA-N 235.243 1.716 10 1 BDCF C[N+]1(C)CCN(c2ccc3c(c2)OCO3)CC1 13470078 ONOBBCHTJSRTCP-UHFFFAOYSA-N 235.307 1.312 10 1 BDCF CN[C@@H]1C[C@@H]2C[C@@H]1c1cc(O)c(O)cc12 100710714 TXKMBRFFMFOJNN-WQGWLQIFSA-N 205.257 1.660 10 1 BDCF CCC(C)(C)N[C@@H]1C(=O)C(=O)[C@@H]1c1cccnc1 28474133 CSMZSEGQHQLHGH-MNOVXSKESA-N 246.310 1.464 10 1 BDCF CCC(C)(C)N[C@@H]1C(=O)C(=O)[C@H]1c1cccnc1 28474137 CSMZSEGQHQLHGH-QWRGUYRKSA-N 246.310 1.464 10 1 BDCF Oc1cc2ncc(Br)cc2c(O)n1 957581951 SISFQQBSGUTAHA-UHFFFAOYSA-N 241.044 1.804 10 1 BDCF O=C1c2ccccc2-c2[nH]c(=O)cc(CO)c21 13453978 IONIAYGSQRDTBE-UHFFFAOYSA-N 227.219 1.079 10 1 BDCF CC(C)N[C@@H]1CCc2cc(O)c(O)cc2C1 27897606 HKFYWPQGTIZSKD-LLVKDONJSA-N 221.300 1.953 10 1 BDCF O=C1c2cc3c(cc2C(=O)[C@@H]2O[C@H]12)CCCC3 40918899 YVPMPBRRDXCSDN-OKILXGFUSA-N 228.247 1.712 10 1 BDCF CC1(C)C(=O)C(=O)c2c1[nH]c1cc(O)ccc21 73165676 JGPRUCFGUSXLES-UHFFFAOYSA-N 229.235 1.917 10 1 BDCF in-vitro CCN(CC)[C@@H]1Cc2ccc(O)c(O)c2C1 29230364 KEIGCMRGMWTCRS-SNVBAGLBSA-N 221.300 1.907 10 1 BDCF NC(=O)/N=N\c1c(O)[nH]c2ccc([N+](=O)[O-])cc12 102749995 CDFDWYXFGWXRFP-SEYXRHQNSA-N 249.186 1.944 10 1 BDCF Nc1n[nH]c(N)c1/N=N/c1ccccc1CO 14949090 LOTUARPYXHNGEY-BUHFOSPRSA-N 232.247 1.482 10 1 BDCF Cc1ccnc2c1C(=O)c1cn(C)cc1C2=O 1857746529 JDNIGGKIKQPKNU-UHFFFAOYSA-N 226.235 1.504 10 1 BDCF CCN(CC)[C@H]1Cc2ccc(O)c(O)c2C1 29230371 KEIGCMRGMWTCRS-JTQLQIEISA-N 221.300 1.907 10 1 BDCF N=C1NC(=O)[C](Cc2ccc(N)cc2)S1 584904649 IXRDTLZCVPRVOG-UHFFFAOYSA-N 220.277 1.141 10 1 BDCF in-vitro Cc1ccnc2c1C(=O)c1nccc(C)c1C2=O 24228 YYKMVCARJGKVDD-UHFFFAOYSA-N 238.246 1.869 10 1 BDCF O=[N+]([O-])C1=CC=C[C@@H]2Nc3ccccc3N[C@@H]12 27871607 LIROSQCBFLWCJI-CMPLNLGQSA-N 229.239 1.992 10 1 BDCF CC(=O)Nc1ccc(/N=N\N2CCOCC2)cc1 101416995 PSPJJIFJGYSIOL-PFONDFGASA-N 248.286 1.976 10 1 BDCF O=C1CC[C@@H](O)[C@@H](c2ccc(O)c(O)c2)C1 2356526809 MKIQLENCKKWIHW-NXEZZACHSA-N 222.240 1.295 10 1 BDCF [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(=O)O)cc1 13488689 IOXSZYRLWBCYKV-UHFFFAOYSA-N 247.210 1.723 10 1 BDCF CN[C@@H]1C[C@H]2C[C@H]1c1cc(O)c(O)cc12 253791693 TXKMBRFFMFOJNN-WHFVKQHSSA-N 205.257 1.660 10 1 BDCF CCN1C(C)=N[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]21 102985979 HXAKIKRBEUKEFI-NWDGAFQWSA-N 242.278 1.557 10 1 BDCF COc1ccc2c(c1O)C(=O)c1ccoc1C2=O 13335484 XPDSROSZHJSDFW-UHFFFAOYSA-N 244.202 1.769 10 1 BDCF COc1ccc(/C=C2\C(=O)NC=C2N)cc1 169699063 VBOBHRBHAXVLOD-POHAHGRESA-N 216.240 1.009 10 1 BDCF CC(C)Cc1nc(/N=N/N(C)C)c(C(N)=O)[nH]1 18125820 ZSUQBZBQPMMILQ-CCEZHUSRSA-N 238.295 1.267 10 1 BDCF CCOc1cccc2c1C(=O)[C@@H]1O[C@@H]1C2=O 169329565 JQYAZAVYAFDCNJ-NEPJUHHUSA-N 218.208 1.232 10 1 BDCF Oc1cc2c(cc1O)[C@H]1CCCN[C@@H]1CC2 29469107 IWFKJEVCXTYAFE-MWLCHTKSSA-N 219.284 1.880 10 1 BDCF CC[C@@H](C)[C@H](N)C(=O)N1CC[C@H](N=[N+]=[N-])C1 40741427 HWTNFEAOISTJSS-VGMNWLOBSA-N 225.296 1.271 10 1 BDCF O=C1c2ccccc2C(=O)c2oc([N+](=O)[O-])cc21 34182568 VANONYGMBREZFS-UHFFFAOYSA-N 243.174 1.963 10 1 BDCF Cc1ccc(C(N)=O)cc1/N=N/N(C)C 18007289 SWZXTDHCGOQNDX-OUKQBFOZSA-N 206.249 1.654 10 1 BDCF C[C@]1(CO)CC(=O)c2c(O)cccc2C1=O 15121550 NZGUHHPFWBHXCA-GFCCVEGCSA-N 220.224 1.160 10 1 BDCF NC(=O)c1nc[nH]c1NN=NCc1ccoc1 1857765088 QZXQYLOKACSICS-UHFFFAOYSA-N 234.219 1.081 10 1 BDCF CC(=O)CCc1coc2cc(O)c(O)cc2c1=O 2356871432 YAXCXBGKTDOQTP-UHFFFAOYSA-N 248.234 1.726 10 1 BDCF CCOC(=O)[C@@H]1C[C@@H]1c1ccc(O)c(O)c1 5831256 SWRWEMYWKUYJNN-RKDXNWHRSA-N 222.240 1.764 10 1 BDCF O=c1cnnc(/N=N/Cc2cccs2)[nH]1 169688190 UROHVQNJXUOPHK-FMIVXFBMSA-N 221.245 1.510 10 1 BDCF CC(C)N[C@@H]1CCc2c(ccc(O)c2O)C1 27899350 APBTYABCTLBTAV-SNVBAGLBSA-N 221.300 1.953 10 1 BDCF C[C@@H]1CN=C(Cc2ccc(O)c(O)c2)N1 28013279 CJQJKDSNGXZTPW-SSDOTTSWSA-N 206.245 1.031 10 1 BDCF COCc1noc2c1C(=O)c1sccc1C2=O 1857584009 MBLWLSBKMOMESN-UHFFFAOYSA-N 249.247 1.658 10 1 BDCF O=C(CNc1ccncc1)c1ccc(O)c(O)c1 66136374 GGJQGIRHXYGLTP-UHFFFAOYSA-N 244.250 1.788 10 1 BDCF CSC(=N)NCCSCc1nc[nH]c1C 29217749 NFFZZKNNGKFMDC-UHFFFAOYSA-N 244.389 1.839 10 1 BDCF Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-] 14949079 IXYLIAXCCAHPJQ-OUKQBFOZSA-N 247.218 1.898 10 1 BDCF Cc1ccnc2c1C(=O)c1c(C)ccnc1C2=O 28359498 NGCCCRFFKPXKJT-UHFFFAOYSA-N 238.246 1.869 10 1 BDCF Cn1nccc1-c1cc(O)c(O)c([N+](=O)[O-])c1 49112009 DDLXVNSPXFKMTK-UHFFFAOYSA-N 235.199 1.407 10 1 BDCF COc1ccc2c(c1)CC[C@@H]1CNCCCN21 1772571594 MIOYYAIUAKWMQG-GFCCVEGCSA-N 232.327 1.810 10 1 BDCF CC(C)NCCCOc1ccc(O)c(O)c1 1857605258 DUTXSNDEOIVBOG-UHFFFAOYSA-N 225.288 1.865 10 1 BDCF COC(=O)NC1=NN(c2ccccc2)C(=O)C1 40585198 KYKGVIQGQUNPEW-UHFFFAOYSA-N 233.227 1.093 10 1 BDCF CC(C)CN1CCC(=O)N(CCN=[N+]=[N-])CC1 12474785 YVUBMWAOFNEWHS-UHFFFAOYSA-N 239.323 1.487 10 3 BDCF CC(C)NC[C@H](O)c1cc(O)c(O)c(F)c1 27733423 VFGKJSAOMSVJOX-JTQLQIEISA-N 229.251 1.268 10 1 BDCF NC1=CNC(=O)/C1=C\c1ccc(Cl)cc1 169699061 PTQZHIFQCASUBN-UITAMQMPSA-N 220.659 1.653 10 1 BDCF Cc1ccc2c(c1)C(=O)c1nccnc1C2=O 28235240 IYXHLGVINQYFBL-UHFFFAOYSA-N 224.219 1.560 10 1 BDCF O=C1CC[C@H](O)[C@H](c2ccc(O)c(O)c2)C1 2356526810 MKIQLENCKKWIHW-UWVGGRQHSA-N 222.240 1.295 10 1 BDCF COc1cccc2c1C(=O)c1cnccc1C2=O 28128294 YGNXLFRYNTXWCD-UHFFFAOYSA-N 239.230 1.866 10 1 BDCF Nc1[nH]nc(O)c1/N=N\c1ccc2c(c1)OCO2 13116654 HIABFNYQXWBULB-SEYXRHQNSA-N 247.214 1.842 10 1 BDCF O=C(c1ccc(O)cc1)c1cc(O)c(O)cc1O 14725515 JNBCSHKPZIPRJF-UHFFFAOYSA-N 246.218 1.740 10 1 BDCF Cc1cc(=O)[nH]c2c1C(=O)c1ccccc1C2=O 14586979 GYAHTYNHCVTZOK-UHFFFAOYSA-N 239.230 1.459 10 1 BDCF endogenous,in-man Cc1cnn(CC(=O)c2ccc(O)c(O)c2)c1 45393491 QPQYGSJBZGMXHI-UHFFFAOYSA-N 232.239 1.486 10 1 BDCF CCn1c(C(=O)O)cc2cc(O)c(O)cc21 84742589 UEDKWJDOUGYJQX-UHFFFAOYSA-N 221.212 1.771 10 1 BDCF CN1C[C@@H]2ON=C(Cc3ccc(N)cc3)[C@H]2C1 254104245 ZZLLYRQSLXFNKI-YPMHNXCESA-N 231.299 1.128 10 1 BDCF O=C1C(c2ccncc2)=S=C2C=CC=CN12 377833756 VOTNYVRLFSNDLN-UHFFFAOYSA-N 228.276 1.391 10 1 BDCF COC(=O)C=C(O)C=Cc1ccc(O)c(O)c1 2356330410 RJCHAVAPLFCBCI-UHFFFAOYSA-N 236.223 1.726 10 1 BDCF C[C@H](CC(=O)c1cccc(O)c1O)C(=O)O 2356676197 OPOVMNDABAKVQM-ZCFIWIBFSA-N 224.212 1.391 10 1 BDCF CN(C)Cc1cc([N+](=O)[O-])c2cccnc2c1O 96916539 CYHUPYHLOMPCBS-UHFFFAOYSA-N 247.254 1.910 10 1 BDCF O=c1c2ccccc2[nH]c2cc(O)c(O)c(O)c12 14774871 HTCPQSUPNINIOJ-UHFFFAOYSA-N 243.218 1.798 10 1 BDCF biogenic,in-vitro CC(C)N[C@@H]1CCc2cc(O)c(O)cc2[C@H]1O 11422449 OCSSSNKRNYLNAI-ZWNOBZJWSA-N 237.299 1.444 10 1 BDCF NC(=O)c1nc[nH]c1NN=NCc1ccccc1 1857765223 JKCZNXDFFLRQCX-UHFFFAOYSA-N 244.258 1.488 10 1 BDCF CCCc1cc(O)c(O)c(O)c1C(=O)OC 169310797 BDEOEWDBHLJIBY-UHFFFAOYSA-N 226.228 1.543 10 1 BDCF CCN1C(C)=N[C@H]2C(=O)c3ccccc3C(=O)[C@@H]21 102985981 HXAKIKRBEUKEFI-VXGBXAGGSA-N 242.278 1.557 10 1 BDCF Cc1ccnc2c1C(=O)c1scc(N)c1C2=O 1857745886 CKLRTYVXIPMXIH-UHFFFAOYSA-N 244.275 1.809 10 1 BDCF O=C(c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 6525072 XZXMWAHILBWKBI-UHFFFAOYSA-N 246.218 1.740 10 1 BDCF NC[C@@H]1c2cc(O)ccc2-c2c1ccc(O)c2O 6093692 KQVZVMZWAHAQGC-NSHDSACASA-N 243.262 1.874 10 1 BDCF in-vivo COC(=O)C[C@@H](C)Oc1cccc(O)c1O 2356792778 GUGCLGNDIVAWRQ-SSDOTTSWSA-N 226.228 1.428 10 1 BDCF O=C1C(c2cccnc2)=S=C2C=CC=CN12 377807051 DZONJBWGKXDAJS-UHFFFAOYSA-N 228.276 1.391 10 1 BDCF COc1cc2c(c(O)c1O)CO[C@@H](C)[C@@H]2O 2356335350 YCOFXYVOWQZJDT-CDUCUWFYSA-N 226.228 1.059 10 1 BDCF O=Cc1ccc(CO)n1Cc1ccc(O)cc1 2356871299 XZOFWMFZAXOZEH-UHFFFAOYSA-N 231.251 1.547 10 1 BDCF CCOC(=O)OCCc1ccc(O)c(O)c1 1857761146 UREGQYQUWHAOCN-UHFFFAOYSA-N 226.228 1.813 10 1 BDCF N[C@@H](N=O)c1ccc(N2CCC(O)CC2)cc1 957734715 JVILVTUQVZYGJT-LBPRGKRZSA-N 235.287 1.371 10 1 BDCF CC(C)N[C@H]1CCc2cc(O)c(O)cc2[C@H]1O 25969193 OCSSSNKRNYLNAI-GXFFZTMASA-N 237.299 1.444 10 1 BDCF Cc1cc(=O)oc2c(O)c(O)c([N+](=O)[O-])cc12 96900939 JZXRHKPOJQNURI-UHFFFAOYSA-N 237.167 1.421 10 1 BDCF CC(=O)c1ccc(/N=N/N(C)CO)cc1 27187649 FIOMBEVOHYIVFF-VAWYXSNFSA-N 207.233 1.770 10 1 BDCF CC(C)NC[C@@H]1OCCc2c1ccc(O)c2O 11422433 MQBIFSRHBOTBBZ-LBPRGKRZSA-N 237.299 1.710 10 1 BDCF O=C1c2ccccc2C(=O)c2ncc(CO)cc21 28017306 RNIAKKYOBFPDRQ-UHFFFAOYSA-N 239.230 1.349 10 1 BDCF Oc1ccc(Cc2cc(O)c(O)cc2O)cc1O 142484460 OPUVYFODVMIGHM-UHFFFAOYSA-N 248.234 1.805 10 1 BDCF CC[C@]1(Cc2ccc(N)cc2)CCC(=O)NC1=O 95570924 SMYZVPCWCHZRDC-CQSZACIVSA-N 246.310 1.644 10 1 BDCF CO[C@H]1CC(=O)c2cc(C)ccc2C1=O 1857745389 DBAVABAMOINEGH-NSHDSACASA-N 204.225 1.779 10 1 BDCF C[C@H]1N[C@H](C(=O)O)Cc2c[nH]c3ccc(O)c1c23 84652507 OGKMUYSVGRXIOH-MUWHJKNJSA-N 246.266 1.533 10 1 BDCF CN[C@H]1C[C@@H]2C[C@@H]1c1cc(O)c(O)cc12 100710717 TXKMBRFFMFOJNN-QUNWWBBNSA-N 205.257 1.660 10 1 BDCF Cn1nc(N)c(/N=N/c2ccc(O)cc2)c1N 299868813 SIRSCBHJSFPOKE-BUHFOSPRSA-N 232.247 1.706 10 1 BDCF CC(=O)N1CCC(c2ccccc2O)=N1 38212743 UASUAAITTVATDE-UHFFFAOYSA-N 204.229 1.349 10 1 BDCF Oc1ccc2nc3cc(O)c(O)cc3nc2c1 14651252 IDKBBGJMQPTZSX-UHFFFAOYSA-N 228.207 1.900 10 1 BDCF Cc1ccnc2c1C(=O)c1cc(O)ccc1C2=O 40950136 XMOZVPSREASQGY-UHFFFAOYSA-N 239.230 1.871 10 1 BDCF CO[C@]1(C)OC(=O)c2c1ccc(O)c2O 2356719162 PPHNVRIRVQMSHS-SNVBAGLBSA-N 210.185 1.087 10 1 BDCF O=Cc1ccc(O)c(CN2CCCCC2)c1O 14980177 PLAGHJZNFKBREB-UHFFFAOYSA-N 235.283 1.896 10 1 BDCF Cc1cc(-c2nn(C)c(C)c2/[N+]([O-])=N/C#N)on1 71334683 OVNPHYXNWCPWGE-VBKFSLOCSA-N 246.230 1.767 10 1 BDCF CC(C)OC(=O)CCc1ccc(O)c(O)c1 169350296 HDZYZILZFWKXGN-UHFFFAOYSA-N 224.256 1.982 10 1 BDCF O=C1c2cc3c(cc2C(=O)[C@@H]2O[C@@H]12)CCCC3 101211251 YVPMPBRRDXCSDN-KBPBESRZSA-N 228.247 1.712 10 1 BDCF C[C@]1(C2=NCCN2)CCCc2c1ccc(O)c2O 29218671 NNSMRYKVCUREGD-AWEZNQCLSA-N 246.310 1.694 10 1 BDCF C[C@@H]1CC[C@@H]2O[C@]23C(=O)C(=O)[C@@H]2[C@@H](C2(C)C)[C@@]13C 103542671 NGUGLLPTHUYIGI-JZBPNEDKSA-N 248.322 1.984 10 1 BDCF biogenic,in-vitro CCC(C)(C)N[C@H]1C(=O)C(=O)[C@@H]1c1cccnc1 28474127 CSMZSEGQHQLHGH-GHMZBOCLSA-N 246.310 1.464 10 1 BDCF O=C1c2ccccc2C(=O)c2cc(O)c(O)cc21 13481211 KQSBZNJFKWOQQK-UHFFFAOYSA-N 240.214 1.873 10 1 BDCF Cn1c(=O)c2ccccc2c(=O)n1CCN=[N+]=[N-] 169350353 PSMISCLDVYMCNJ-UHFFFAOYSA-N 245.242 1.011 10 1 BDCF Oc1ccc2c(c1O)CCCC[C@H]2C1=NCCN1 27525132 HEUCUWJXCKFAHV-LLVKDONJSA-N 246.310 1.910 10 1 BDCF Cn1nc(N)c(/N=N/c2ccncc2)c1N 299861094 HUHDSOITAVSODF-BUHFOSPRSA-N 217.236 1.395 10 1 BDCF CO[C@@]1(C)OC(=O)c2c1ccc(O)c2O 2356719161 PPHNVRIRVQMSHS-JTQLQIEISA-N 210.185 1.087 10 1 BDCF Cn1cc2c(cc1=O)C(=O)c1ccccc1C2=O 28003623 JMBRSDGKKVUTPD-UHFFFAOYSA-N 239.230 1.161 10 1 BDCF CCNCc1cc([N+](=O)[O-])c2cccnc2c1O 95597469 GAQFQXHAYUYRRH-UHFFFAOYSA-N 247.254 1.958 10 1 BDCF CC[C@@H](C)[C@@H](N)C(=O)N1CC[C@@H](N=[N+]=[N-])C1 27553253 HWTNFEAOISTJSS-IWSPIJDZSA-N 225.296 1.271 10 1 BDCF CC(C)(N=[N+]=[N-])c1ccc2c(O)nc(O)nc2n1 587555769 RSANJQLXVFHIRW-UHFFFAOYSA-N 246.230 1.981 10 1 BDCF CCC[C@]1(O)OC(=O)c2c1cc(O)c(O)c2C 2356717807 XKLHVAGRLHIBDJ-LBPRGKRZSA-N 238.239 1.522 10 1 BDCF Nc1ccc(C2=S=C3C=CC=CN3C2=O)cc1 377806007 NDCIWTHBFGYXPM-UHFFFAOYSA-N 242.303 1.578 10 1 BDCF N[C@H]1[C@@H]2CC[C@@H](C2)[C@@]1(O)c1ccc(O)c(O)c1 27996282 GTOCNENAYQEBKH-BOOASOPXSA-N 235.283 1.043 10 1 BDCF O=C1NC(=S)S/C1=C\c1cscn1 1772656323 SFUTYCMSVAKVAI-KTAJNNJTSA-N 228.323 1.632 10 1 BDCF CCCN1CCC(=O)N(CCN=[N+]=[N-])CC1 15935031 MIHCSIJLGIUACG-UHFFFAOYSA-N 225.296 1.241 10 3 BDCF Cc1cccc2c1C(=O)c1occ(CO)c1C2=O 38221963 DLWUVAPDRXDYKZ-UHFFFAOYSA-N 242.230 1.856 10 1 BDCF CC(C)NC[C@H](O)c1cc(O)c(O)cc1F 27734193 PRSQDAMLQJFCCA-NSHDSACASA-N 229.251 1.268 10 1 BDCF CCN(CC)/[N+]([O-])=N\O[C@@H]1CCCCO1 40980287 TWYWUVDEFJDBHU-UUOLZROSSA-N 217.269 1.664 10 1 BDCF CCN1C(=O)CC(=O)[n+]2c1sc1ccccc12 100972681 XKDRVBWQMDIMIE-UHFFFAOYSA-N 247.299 1.586 10 1 BDCF NC1=NC(=O)/C(=C/c2ccc3c(c2)CCO3)S1 90213876 GRHRWVRWLAIBGN-POHAHGRESA-N 246.291 1.551 10 1 BDCF O=C1c2ccccc2C(=O)c2c[n+]([O-])ccc21 13376232 ZWORNUJELANVPR-UHFFFAOYSA-N 225.203 1.095 10 1 BDCF COc1ccc2c(c1O)C(=O)c1occc1C2=O 13335494 DEMSKZWQMXBCSB-UHFFFAOYSA-N 244.202 1.769 10 1 BDCF CSc1c(N)cc(O)c(O)c1/C=C/C(=O)O 209566099 JAUYVHBGPOORII-NSCUHMNNSA-N 241.268 1.500 10 1 BDCF O=[N+]([O-])C1=CC=C[C@H]2Nc3ccccc3N[C@@H]12 27871614 LIROSQCBFLWCJI-ZYHUDNBSSA-N 229.239 1.992 10 1 BDCF O=[N+]([O-])C1=CC=C[C@H]2Nc3ccccc3N[C@H]12 27871601 LIROSQCBFLWCJI-PWSUYJOCSA-N 229.239 1.992 10 1 BDCF CCNCCCCCCN(CC)/[N+]([O-])=N/O 27564043 TXFPQPBZGAIPPW-OWBHPGMISA-N 232.328 1.745 10 1 BDCF CC[C@@H](C)N[C@H]1Cc2ccc(O)c(O)c2C1 29059246 IDRKUIUOOPUGSL-SCZZXKLOSA-N 221.300 1.953 10 1 BDCF Oc1cc2c(cc1O)[C@@H]1CCCN1CC2 141077745 VFSLZGHBVNIVCU-JTQLQIEISA-N 205.257 1.791 10 1 BDCF CN[C@H]1C[C@H]2C[C@H]1c1cc(O)c(O)cc12 253791687 TXKMBRFFMFOJNN-UASFKTIASA-N 205.257 1.660 10 1 BDCF Cc1nsc2c1C(=O)c1cccc(O)c1C2=O 1911582127 GYPZJDYPXVIUDJ-UHFFFAOYSA-N 245.259 1.933 10 1 BDCF C[C@H]1CN=C(Cc2ccc(O)c(O)c2)N1 28014214 CJQJKDSNGXZTPW-ZETCQYMHSA-N 206.245 1.031 10 1 BDCF CO[C@H]1O[C@@H](OC)c2c(C)c(O)c(O)c(O)c21 13480565 CYQMLBJZXDOMJL-MNOVXSKESA-N 242.227 1.432 10 1 BDCF NC1=CNC(=O)/C1=C\c1ccc(F)cc1 169699062 PWNQRZIIWZLSBE-UITAMQMPSA-N 204.204 1.139 10 1 BDCF O=C(O)[C@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@H]12 84470 VQPJWSZWDZNVOJ-DXBFQKDVSA-N 231.251 1.931 10 1 BDCF CC(C)NC[C@H]1NCCc2cc(O)c(O)cc21 27560034 MSFCPVGOFOWBQN-LLVKDONJSA-N 236.315 1.283 10 1 BDCF Cn1c2occc2c(=O)c2ccc(O)c(O)c21 2356759862 FCYKKAPMYPQLMR-UHFFFAOYSA-N 231.207 1.696 10 1 BDCF C/C=C(\C(=O)O)[C@@H](C)NCc1ccc(N)cc1 96283445 HNCLEZKNPBHHDO-AFPZMQCXSA-N 234.299 1.778 10 1 BDCF Cc1ccnc2c1C(=O)c1ccn(C)c1C2=O 1857747791 KDXMFYDNBMGXKA-UHFFFAOYSA-N 226.235 1.504 10 1 BDCF CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)[C@@H]21 95862755 AJVXVYTVAAWZAP-SECBINFHSA-N 241.246 1.424 10 1 BDCF Cn1c(O)c(/N=N/C(=N)N)c2ccccc21 15776844 RAZLBYAEHWRXGG-BUHFOSPRSA-N 217.232 1.861 10 1 BDCF COc1c(Br)cc(O)c(O)c1C=O 13379844 AYYXPGPMLRMGTR-UHFFFAOYSA-N 247.044 1.681 10 1 BDCF COc1cc2cccc(=O)c(O)c2c(O)c1O 206393561 AVXUFKREYSJNGT-UHFFFAOYSA-N 234.207 1.325 10 1 BDCF CN(CO)/N=N/c1cccc2c(O)nccc12 1772617498 ZSZFOEOYQAPGNC-BUHFOSPRSA-N 232.243 1.821 10 1 BDCF CC(=O)Nc1cccc(/N=N\N2CCOCC2)c1 101452362 OCFQOHGZPRTQNF-PFONDFGASA-N 248.286 1.976 10 1 BDCF NCCc1ccc(O)c(O)c1-c1ccc(O)cc1 29557762 AHHHSPLFRASFOU-UHFFFAOYSA-N 245.278 1.972 10 1 BDCF in-vivo Oc1cc2c(cc1O)[C@@H]1NCCC[C@H]1C2 299831694 QIWLGVDDXIYFFV-JVXZTZIISA-N 205.257 1.695 10 1 BDCF COc1ccc2[nH]c(O)c(/N=N/C(=N)N)c2c1 101490937 AQGNCVVRLICTLW-CCEZHUSRSA-N 233.231 1.859 10 1 BDCF O=c1cccc2n1C[C@H]1CCCN3CCC=C2[C@@H]13 14711704 POPJONPBVXYYED-IAQYHMDHSA-N 242.322 1.730 10 1 BDCF biogenic,in-vitro O=C(O)c1ccc(/N=N\N2CCOCC2)cc1 101449752 LYXNLRWQOCAEPG-SEYXRHQNSA-N 235.243 1.716 10 1 BDCF Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1 6058509 NCWCSLXGDWIAIT-BUHFOSPRSA-N 246.230 1.688 10 1 BDCF O=C1CCc2c1oc(=O)c1cc(O)c(O)c(O)c21 13379152 FXVRSKPFWVYCPN-UHFFFAOYSA-N 248.190 1.039 10 1 BDCF biogenic,in-vitro Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1 14949084 KNSDLOIIFWEGLS-OUKQBFOZSA-N 247.218 1.898 10 1 BDCF CC(C)NC[C@@H](O)c1ccc(O)c(O)c1F 27746316 KEYFTYUBFSDBRW-SECBINFHSA-N 229.251 1.268 10 1 BDCF NC1=CN2C(=O)C(c3ccccc3)=S=C2C=C1 377416617 MEDBBSKIXOPFCU-UHFFFAOYSA-N 242.303 1.282 10 1 BDCF NC(=O)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12 13120589 CDFDWYXFGWXRFP-OUKQBFOZSA-N 249.186 1.944 10 1 BDCF CC[C@@H](C)[C@@H](N)C(=O)N1CC[C@H](N=[N+]=[N-])C1 40741428 HWTNFEAOISTJSS-HRDYMLBCSA-N 225.296 1.271 10 1 BDCF COc1cc2c(c(O)c1O)CO[C@H](C)[C@@H]2O 2356335349 YCOFXYVOWQZJDT-ANLVUFKYSA-N 226.228 1.059 10 1 BDCF Oc1cc2c(cc1O)[C@@H]1NCCC[C@@H]1C2 299831693 QIWLGVDDXIYFFV-JMCQJSRRSA-N 205.257 1.695 10 1 BDCF CSc1ccc(C/N=N/c2nncn2N)cc1 169691289 KIICSHGLQQDYCV-WYMLVPIESA-N 248.315 1.998 10 1 BDCF CC(=O)O/C(=C\c1ccc(O)c(O)c1)C(=O)O 42964069 FGNSPCQXRWBEHN-YHYXMXQVSA-N 238.195 1.086 10 1 BDCF COc1cc2c(c(O)c1O)CO[C@@H](C)[C@H]2O 2356335351 YCOFXYVOWQZJDT-SSDLBLMSSA-N 226.228 1.059 10 1 BDCF C=CC1=C(N)[C@@H](OC)NN=C1c1ccccc1 28655303 UVCFZHZDMTYLAU-CYBMUJFWSA-N 229.283 1.365 10 1 BDCF Oc1ccccc1Cn1c(O)nc2cccnc21 621430420 VZORERATXIHVEK-UHFFFAOYSA-N 241.250 1.891 10 1 BDCF Cc1cc(-c2c(/[N+]([O-])=N/C#N)c(C)nn2C)no1 71333545 JIFGZZPNEPPZKG-VBKFSLOCSA-N 246.230 1.767 10 1 BDCF O=C1c2ccccc2C(=O)c2cc(=O)[nH]cc21 27996422 HUSNZMLHHYNQAP-UHFFFAOYSA-N 225.203 1.150 10 1 BDCF CSc1nc2c([nH]1)C(O)=CC(=N)C2=O 26275557 GPXWPVOOUYBXBY-UHFFFAOYSA-N 209.230 1.247 10 1 BDCF C[C@@H]1N[C@H](C(=O)O)Cc2c[nH]c3ccc(O)c1c23 84759507 OGKMUYSVGRXIOH-RCOVLWMOSA-N 246.266 1.533 10 1 BDCF O=[N+]([O-])c1cc(-c2ccn[nH]2)cc(O)c1O 49069526 BDMGTPPAYPRUGZ-UHFFFAOYSA-N 221.172 1.396 10 1 BDCF C[C@@H]1C[C@@]23O[C@]2(CO1)C(=O)c1ccccc1C3=O 473103996 NSGKUEDYNOBXSL-NFMODRRSSA-N 244.246 1.382 10 1 BDCF CC(C)N[C@H]1CCc2cc(O)c(O)cc2C1 27897611 HKFYWPQGTIZSKD-NSHDSACASA-N 221.300 1.953 10 1 BDCF COC(=O)[C@@H](NC(=O)CN=[N+]=[N-])c1ccccc1 95868009 UOZSGPDUMCYHOB-JTQLQIEISA-N 248.242 1.327 10 1 BDCF Oc1ccccc1CNc1ncnc2c1NCN2 59065277 IDKDLXDWOYHNGL-UHFFFAOYSA-N 243.270 1.589 10 1 BDCF in-vitro CC(=O)c1c(C)cc2c(c1O)C(=O)C(=O)CC2=O 169717145 SOAJKGNKTHIIIJ-UHFFFAOYSA-N 246.218 1.241 10 1 BDCF C/C=C(\C(=O)O)[C@H](C)NCc1ccc(N)cc1 96283446 HNCLEZKNPBHHDO-OVDHKRRRSA-N 234.299 1.778 10 1 BDCF O=c1cccc2n1C[C@@H]1CCCN3CCC=C2[C@H]13 33830589 POPJONPBVXYYED-NHYWBVRUSA-N 242.322 1.730 10 1 BDCF biogenic,in-vitro Cc1nsc2c1C(=O)c1c(O)cccc1C2=O 1911585078 HFMPFWFQJALEHE-UHFFFAOYSA-N 245.259 1.933 10 1 BDCF CCN(CC)C(=O)[n+]1ccc(OC)cc1 263641 HUKCQESITGCOHV-UHFFFAOYSA-N 209.269 1.293 10 1 BDCF Oc1ccc2c(c1O)CCCC[C@@H]2C1=NCCN1 27525130 HEUCUWJXCKFAHV-NSHDSACASA-N 246.310 1.910 10 1 BDCF O=C1Cc2cccnc2N1Cc1ccccc1O 621430497 WVAAWPIWSGTWAU-UHFFFAOYSA-N 240.262 1.877 10 1 BDCF O=C(Cc1ccncc1)c1ccc(O)c(O)c1O 1857764983 IYXNHZIYBMPADS-UHFFFAOYSA-N 245.234 1.624 10 1 BDCF C[C@@H]1CCc2c(ccc(O)c2O)[C@H]1C1=NCCN1 29219007 GKCGHOVDWWEGQU-PELKAZGASA-N 246.310 1.765 10 1 BDCF Oc1ccc2c(c1O)Cn1cccc1C2 2356811125 BEKJGMHPQPUYJD-UHFFFAOYSA-N 201.225 1.852 10 1 BDCF CCCCN(C)/N=N/c1n[nH]cc1C(N)=O 18098595 YSCYSZRFENHQJP-BUHFOSPRSA-N 224.268 1.239 10 1 BDCF CN(C)C[C@@H]1CC(Cc2ccc(N)cc2)=NO1 73163294 LJFCNXIXTVUZMT-ZDUSSCGKSA-N 233.315 1.518 10 1 BDCF Oc1ccccc1[C@H]1NC(=S)N2CCCCN12 96282410 LIRSYJSBUZPLQU-NSHDSACASA-N 249.339 1.592 10 1 BDCF Cc1cc2n(c(=O)c1)CCc1cc(O)c(O)cc1-2 96935343 MWPWYALLGMEUHY-UHFFFAOYSA-N 243.262 1.791 10 1 BDCF CCCc1nc(/N=N/N(C)C)c(C(N)=O)[nH]1 17885200 ZJLZBDRITOQGBW-BUHFOSPRSA-N 224.268 1.021 10 1 BDCF [N-]=[N+]=NCCc1cnc2nc(O)nc(O)c2c1 587555142 ONAOOJWXAHIANV-UHFFFAOYSA-N 232.203 1.289 10 1 BDCF CCC[C@@H]1Cc2ccc(O)c(O)c2C(=O)O1 59151807 QMRKBQDMSRODGM-MRVPVSSYSA-N 222.240 1.979 10 1 BDCF Cc1cc2c(cc1O)[C@@](C)(O)C(C)(C)C(=O)C2=O 2356723829 VCFVIJOFTGYSFF-CQSZACIVSA-N 248.278 1.700 10 1 BDCF N=C1C=C2c3c(c[nH]c3C1=O)C[C@@H]1OCCCN21 2356524395 CLAPNKMEQIYQLC-JTQLQIEISA-N 243.266 1.176 10 1 BDCF O=C1C(c2ccccn2)=S=C2C=CC=CN12 377805999 DGCJYRRZQPVCTI-UHFFFAOYSA-N 228.276 1.391 10 1 BDCF Nc1ccccc1C1=S=C2C=CC=CN2C1=O 377807054 VANOKHJKKHAEPW-UHFFFAOYSA-N 242.303 1.578 10 1 BDCF [O-]/[N+](=N\O)N1CCN(c2ccccc2)CC1 40867030 RFKIBMHVRAWQCO-KAMYIIQDSA-N 222.248 1.075 10 1 BDCF COC(=O)C[C@H](C)Oc1cccc(O)c1O 2356792779 GUGCLGNDIVAWRQ-ZETCQYMHSA-N 226.228 1.428 10 1 BDCF N=C(N)CCC[C@@H]1NCCc2cc(O)c(O)cc21 238748065 JYDSKJBPKMQERO-JTQLQIEISA-N 249.314 1.391 10 1 BDCF O=C1CC(=O)C(=O)C(CC2CCCCC2)C1=O 169730537 GOKJZGQEVSPXHE-UHFFFAOYSA-N 236.267 1.253 10 1 BDCF O=C1CC[C@H](O)[C@@H](c2ccc(O)c(O)c2)C1 2356526811 MKIQLENCKKWIHW-ZJUUUORDSA-N 222.240 1.295 10 1 BDCF O=C1c2cc(O)c(O)cc2-c2cc(O)c(O)cc21 22832 VODSLSVJNDQUQW-UHFFFAOYSA-N 244.202 1.720 10 1 BDCF Cc1cc(C)c(C2C(=O)N(C)N(C)C2=O)c(C)c1 103274646 WYWHAWHDCOYWDV-UHFFFAOYSA-N 246.310 1.541 10 1 BDCF Cn1c(COc2ccc(N)cc2)n[nH]c1=S 40723780 AXPVZYVTOXJUQC-UHFFFAOYSA-N 236.300 1.639 10 1 BDCF O=C1C(c2ccccc2)=S=C2C=NC=CN12 377408406 ZPGUOQCLGXMJFY-UHFFFAOYSA-N 228.276 1.468 10 1 BDCF Cc1ccnc2c1C(=O)c1sc(N)cc1C2=O 1857636433 YORFFOMXRFHFPA-UHFFFAOYSA-N 244.275 1.809 10 1 BDCF COc1ccc(N2CC[N+](C)(C)CC2)cc1 13470075 XMRJIJYKYVLVTM-UHFFFAOYSA-N 221.324 1.592 10 1 BDCF CCOC(=O)[C@@H]1C[C@H]1c1ccc(O)c(O)c1 5831285 SWRWEMYWKUYJNN-DTWKUNHWSA-N 222.240 1.764 10 1 BDCF CCCC/C=C\[N+]([O-])=N/[C@H](C)[C@H](O)CO 1537115 JKVDUVLJIHYDPA-OJSREMRVSA-N 216.281 1.395 10 1 BDCF biogenic,in-vitro COC(OC)[C@H](OC)c1ccc(O)c(O)c1 34081050 GJZGSHAHIYNSKQ-SNVBAGLBSA-N 228.244 1.404 10 1 BDCF O=P(O)(O)CCCc1cccc(O)c1O 95576204 QLFMZBLINLEKFU-UHFFFAOYSA-N 232.172 1.208 10 1 BDCF CCOC(=O)c1ncoc1-c1ccc(O)c(O)c1 40845061 PTISBUQBEKYVSU-UHFFFAOYSA-N 249.222 1.930 10 1 BDCF CC(C)(C)NC[C@H](CO)c1ccc(O)c(O)c1 169336744 LJRQLKRYFNFBKU-SNVBAGLBSA-N 239.315 1.562 10 1 BDCF CC(C)NC[C@H]1OCCc2cc(O)c(O)cc21 11422430 CFNFHYLQNWHIIW-CYBMUJFWSA-N 237.299 1.710 10 1 BDCF CN1C[C@H]2ON=C(Cc3ccc(N)cc3)[C@H]2C1 73142392 ZZLLYRQSLXFNKI-DGCLKSJQSA-N 231.299 1.128 10 1 BDCF CN(C)/[N+]([O-])=N/OCc1ccc([N+](=O)[O-])cc1 96932941 BTNWVRAGIWVUPG-RAXLEYEMSA-N 240.219 1.466 10 1 BDCF COCc1c(C)c(O)c(O)c(O)c1C=O 103236199 WTFXMLVITCJWNE-UHFFFAOYSA-N 212.201 1.071 10 1 BDCF CCOc1cccc2c1C(=O)[C@H]1O[C@@H]1C2=O 169329568 JQYAZAVYAFDCNJ-VXGBXAGGSA-N 218.208 1.232 10 1 BDCF N=C(N)c1ccc(N=NN=c2cc[nH]cc2)cc1 653830213 KIWVECKMAJTTBQ-UHFFFAOYSA-N 240.270 1.898 10 1 BDCF Nc1n[nH]c(N)c1/N=N\c1ccc2c(c1)OCO2 13116647 HQNMHDJCGMVDTP-YPKPFQOOSA-N 246.230 1.718 10 1 BDCF O=C(O)[C@H]1CSC(c2cccc(O)c2O)=N1 26017276 UHAYQYZJUMFXCV-ZCFIWIBFSA-N 239.252 1.044 10 1 BDCF CCCOC(=O)CCc1ccc(O)c(O)c1 103253919 KSVFKVOUIYWQBG-UHFFFAOYSA-N 224.256 1.984 10 1 BDCF O=C1N=C(O)S/C1=C\c1ccc(CO)cc1 169700810 BCMIYTIXBGVGAQ-UITAMQMPSA-N 235.264 1.707 10 1 BDCF CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)[C@H]21 3996045 AJVXVYTVAAWZAP-VIFPVBQESA-N 241.246 1.424 10 1 BDCF NC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12 253981499 CDFDWYXFGWXRFP-UHFFFAOYSA-N 249.186 1.944 10 1 BDCF COc1ccc2c(c1)[C@@]1(C)CCNC(=O)[C@H]1N2C 2356284104 NRYXRUKFJJJNEL-TZMCWYRMSA-N 246.310 1.291 10 1 BDCF O=C(O)[C@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@@H]12 13116420 VQPJWSZWDZNVOJ-VMAXQDLPSA-N 231.251 1.931 10 1 BDCF CN[C@@H]1C[C@H]2C[C@@H]1c1cc(O)c(O)cc12 27186472 TXKMBRFFMFOJNN-BDODKLCJSA-N 205.257 1.660 10 1 BDCF Cc1nsc2c1C(=O)c1ncccc1C2=O 1911579312 YJERZBDFVCWQEB-UHFFFAOYSA-N 230.248 1.622 10 1 BDCF O=C1c2ccsc2C(=O)c2c(O)ccc(O)c21 299834856 VICVLCKDMXAERS-UHFFFAOYSA-N 246.243 1.935 10 1 BDCF O=C(O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1 27437719 WIGNVYQMAXKHTQ-OWOJBTEDSA-N 225.156 1.104 10 1 BDCF Cc1c(O)cc(O)c2c1C(=O)CCC2=O 1772491012 MSUXGUUSNDNHFC-UHFFFAOYSA-N 206.197 1.565 10 1 BDCF N[C@H](N=O)c1ccc(N2CCC(O)CC2)cc1 957734714 JVILVTUQVZYGJT-GFCCVEGCSA-N 235.287 1.371 10 1 BDCF c1nnc(/N=N/Nc2nncs2)s1 103195598 NLIASQMYGLBFBX-UHFFFAOYSA-N 213.251 1.500 10 1 BDCF COC(=O)/C=C/c1cc(O)c(O)c(OC)c1 140318123 AAKKARXDZDUXHU-ONEGZZNKSA-N 224.212 1.293 10 1 BDCF CCC(C)(C)N[C@H]1C(=O)C(=O)[C@H]1c1cccnc1 28474135 CSMZSEGQHQLHGH-WDEREUQCSA-N 246.310 1.464 10 1 BDCF Cc1cc2c(o1)C(=O)c1cc(=O)[nH]cc1C2=O 25758 GEWXHQNMJVXBTQ-UHFFFAOYSA-N 229.191 1.052 10 1 BDCF CO[C@@H]1CC(=O)c2cc(C)ccc2C1=O 1857745388 DBAVABAMOINEGH-LLVKDONJSA-N 204.225 1.779 10 1 BDCF Cc1ccnc2c1C(=O)c1occc1C2=O 1857745477 FTUHXYCOOHUMDF-UHFFFAOYSA-N 213.192 1.758 10 1 BDCF COc1cc(O)c2c(c1)C(=O)c1c[nH]cc1C2=O 13481393 JMKZXFTXYLCZIC-UHFFFAOYSA-N 243.218 1.504 10 1 BDCF CN[C@H]1C[C@H]2C[C@@H]1c1cc(O)c(O)cc12 27186479 TXKMBRFFMFOJNN-DRTBCBBWSA-N 205.257 1.660 10 1 BDCF CCN(CO)/N=N\c1ccc(C(=O)OC)cc1 100325314 KWHQXDKHEDLOSK-SEYXRHQNSA-N 237.259 1.744 10 1 BDCF Oc1ccccc1C/N=N/c1nnn[nH]1 169690051 QHIBWZJVRLRFJQ-MDZDMXLPSA-N 204.193 1.189 10 1 BDCF Oc1ccc([C@H]2C[C@@H]3CC[C@H]2NC3)cc1O 26268180 ZVZVYRRINSMMFC-JMJZKYOTSA-N 219.284 1.953 10 1 BDCF C[N+]1([O-])CCc2c[nH]c3ccc(O)c(c23)C1 15212895 WVMOSIYLIYRNPY-UHFFFAOYSA-N 218.256 1.874 10 1 BDCF Nc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1 170140452 INUBKLXXHFEIEY-UHFFFAOYSA-N 241.055 1.279 10 1 BDCF CC(C)(C)NC[C@@H](CO)c1ccc(O)c(O)c1 169336743 LJRQLKRYFNFBKU-JTQLQIEISA-N 239.315 1.562 10 1 BDCF CN(C)c1ccc(/N=N\S(=O)(=O)O)cc1 100375988 FLTYACUMGDVPLP-KTKRTIGZSA-N 229.261 1.639 10 1 BDCF in-vitro COC(=O)C=Cc1cc(O)c(O)c(OC)c1 2356599453 AAKKARXDZDUXHU-UHFFFAOYSA-N 224.212 1.293 10 1 BDCF CN(C)CCn1c2c(c3ccccc31)CCNC2 1857558090 DQOAFDUHZGXUDN-UHFFFAOYSA-N 243.354 1.849 10 1 BDCF N=C(N)CCC[C@H]1NCCc2cc(O)c(O)cc21 2356440011 JYDSKJBPKMQERO-SNVBAGLBSA-N 249.314 1.391 10 1 BDCF COC(=O)CCN1CCc2cc(OC)ccc21 1857536960 YPSIUEXJPSKAAO-UHFFFAOYSA-N 235.283 1.621 10 1 BDCF [N-]=[N+]=CC(=O)[C@@H]1CCCN1C(=O)c1ccccc1 5940902 JSKFTTQKBUBZEA-NSHDSACASA-N 243.266 1.161 10 1 BDCF COC(=O)c1ccc(/N=N\N2CCOCC2)cc1 101460703 DDBDXIYOLCLNBW-YPKPFQOOSA-N 249.270 1.804 10 1 BDCF CC(=O)N1CCC(c2ccc(O)cc2)=N1 70463344 SIQZCJMPRPDTSE-UHFFFAOYSA-N 204.229 1.349 10 1 BDCF Oc1cc(O)c2c(O)cc(O)c(O)c2c1 6524423 IISYZEMBGRNYTH-UHFFFAOYSA-N 208.169 1.368 10 1 BDCF in-vivo Nc1n[nH]c(N)c1/N=N/c1cccc(C(=O)O)c1 6057706 QJCGRMZIBAHDTD-BUHFOSPRSA-N 246.230 1.688 10 1 BDCF Oc1cc2c(cc1O)[C@H]1CCCN1CC2 169309106 VFSLZGHBVNIVCU-SNVBAGLBSA-N 205.257 1.791 10 1 BDCF COc1ccc2c(c1)[C@]1(C)CCNC(=O)[C@H]1N2C 2356284103 NRYXRUKFJJJNEL-OCCSQVGLSA-N 246.310 1.291 10 1 BDCF CC(=O)OCC=Cc1ccc(O)c(O)c1 2356436646 UVBYMUWSGOTXSD-UHFFFAOYSA-N 208.213 1.674 10 1 BDCF N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@]1(O)c1ccc(O)c(O)c1 27996278 GTOCNENAYQEBKH-PTYMLPSESA-N 235.283 1.043 10 1 BDCF CC(C)NC[C@H](O)c1ccc(O)c(O)c1F 27746324 KEYFTYUBFSDBRW-VIFPVBQESA-N 229.251 1.268 10 1 BDCF CC[C@H](C)N[C@@H]1Cc2ccc(O)c(O)c2C1 29059242 IDRKUIUOOPUGSL-WCBMZHEXSA-N 221.300 1.953 10 1 BDCF OCCCSC(=S)NCc1cccnc1 653711526 OMAPJUBNCJSSCF-UHFFFAOYSA-N 242.369 1.572 10 1 BDCF COc1ccc2c(c1)[C@]1(C)CCNC(=O)[C@@H]1N2C 2356284102 NRYXRUKFJJJNEL-JSGCOSHPSA-N 246.310 1.291 10 1 BDCF O=Cc1ccc(O)c(CN2CCCC2)c1O 14980174 TVWNXJRHKHHPHY-UHFFFAOYSA-N 221.256 1.506 10 1 BDCF CC[C@@H](C)[C@H](N)C(=O)N1CC[C@@H](N=[N+]=[N-])C1 27553259 HWTNFEAOISTJSS-HLTSFMKQSA-N 225.296 1.271 10 1 BDCF CC(=O)OCc1cc2ccc(O)c(O)c2o1 2356578613 YAVXRUHOLPIVKZ-UHFFFAOYSA-N 222.196 1.907 10 1 BDCF CCCCN1C(=O)CC(=O)[n+]2ccsc21 100962806 MEMPSTXDEZLFDU-UHFFFAOYSA-N 225.293 1.213 10 1 BDCF Cc1c(/[N+]([O-])=N/C#N)c(-c2ccccn2)nn1C 71332198 RMOXGQYIJFXUBI-VKAVYKQESA-N 242.242 1.866 10 1 BDCF [N-]=[N+]=CC(=O)[C@H]1CCCN1C(=O)c1ccccc1 17224464 JSKFTTQKBUBZEA-LLVKDONJSA-N 243.266 1.161 10 1 BDCF COC(=O)C(O)=Cc1ccc(O)c(O)c1 2356478246 WNDDCECTCQRHDZ-UHFFFAOYSA-N 210.185 1.170 10 1 BDCF CCN(CC)/[N+]([O-])=N\O[C@H]1CCCCO1 40980288 TWYWUVDEFJDBHU-QTLFRQQHSA-N 217.269 1.664 10 1 BDCF COc1cc2c(c(O)c1O)CO[C@H](C)[C@H]2O 1772620044 YCOFXYVOWQZJDT-MLUIRONXSA-N 226.228 1.059 10 1 BDCF CN1C[C@H]2ON=C(Cc3ccc(N)cc3)[C@@H]2C1 73142389 ZZLLYRQSLXFNKI-WCQYABFASA-N 231.299 1.128 10 1 BDCF O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc[n+]([O-])c2c1 31544431 FKWGRIVWGOFXRM-UHFFFAOYSA-N 235.155 1.290 10 1 BDCF CC=Cc1cc(O)c(C(=O)C(=O)CC)c(=O)o1 2356596235 CEVGSSZDDUFFQW-UHFFFAOYSA-N 236.223 1.540 10 1 BDCF CN(C)Cc1ccc2c(c1)NC(=O)[C@H]1CCCN21 42966738 GACYULOPBWQXQH-CYBMUJFWSA-N 245.326 1.669 10 1 BDCF N=c1[nH]sc2c1C(=O)c1ccccc1C2=O 1857639958 MBLRUHRNLWKEEY-UHFFFAOYSA-N 230.248 1.331 10 1 BDCF CC(=O)[C@@H](CN=NC(N)=O)c1ccccc1 2356841730 MHALKYZJPNQODA-SNVBAGLBSA-N 219.244 1.890 10 1 BDCF OC1=C(c2ccc(O)c(O)c2)N[CH]C=C1 2356807271 VSJCXGHLIWUEQB-UHFFFAOYSA-N 204.205 1.646 10 1 BDCF CCN(CO)/N=N/c1ccc(C(=O)OC)cc1 5850915 KWHQXDKHEDLOSK-OUKQBFOZSA-N 237.259 1.744 10 1 BDCF Cn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1 73168085 JXMAVFGEFVCNHT-QMMMGPOBSA-N 221.220 1.661 10 1 BDCF CCOc1cccc2c1C(=O)[C@H]1O[C@H]1C2=O 169329573 JQYAZAVYAFDCNJ-NWDGAFQWSA-N 218.208 1.232 10 1 BDCF NC1=CN2c3ccccc3N(CC(=O)O)[C@H]2C=C1 102952292 HSOKAJOUEUJWEU-LBPRGKRZSA-N 243.266 1.094 10 1 BDCF COc1cc(O)c2c(c1)C(=O)c1ccoc1C2=O 13335490 UQFRFUGDWCRDDS-UHFFFAOYSA-N 244.202 1.769 10 1 BDCF CO[C@H](CNC(C)C)c1ccc(O)c(O)c1 138310343 DNXULWWRBXFJSM-GFCCVEGCSA-N 225.288 1.783 10 1 BDCF COc1cccc(N=Nc2c(N)n[nH]c2N)c1 957959434 ZWASCGYRHBJNHS-UHFFFAOYSA-N 232.247 1.998 10 1 BDCF Cc1cnc2c(c1)C(=O)c1ncc(C)cc1C2=O 24227 RZSKJKMHKBDRDP-UHFFFAOYSA-N 238.246 1.869 10 1 BDCF O=C1CC[C@@H](O)[C@H](c2ccc(O)c(O)c2)C1 238764430 MKIQLENCKKWIHW-VHSXEESVSA-N 222.240 1.295 10 1 BDCF N=C(N)C(N=Nc1ccccc1)C(=N)N 12671263 DUTJFFGOOSJANZ-UHFFFAOYSA-N 204.237 1.011 10 1 BDCF CNC1=NC(=O)/C(=C/c2ccc(O)cc2)S1 95558543 YSVYKZPZIBNQCQ-TWGQIWQCSA-N 234.280 1.582 10 1 BDCF CCCCN(CC)/N=N/c1nc[nH]c1C(N)=O 18207383 WVSNCDRTTAZXHU-CCEZHUSRSA-N 238.295 1.629 10 1 BDCF CC1=C[C@@]23O[C@]2(CO1)C(=O)c1ccccc1C3=O 473106307 WGJOGOAIRMHZNY-UONOGXRCSA-N 242.230 1.507 10 1 BDCF COc1cc(O)c2c(c1)C(=O)c1occc1C2=O 13335487 PCEZUCVTTHLZLG-UHFFFAOYSA-N 244.202 1.769 10 1 BDCF COC(=O)c1sc2nc(C)c(N)cc2c1N 1857538921 UURAGRREAMYZLD-UHFFFAOYSA-N 237.284 1.556 10 1 BDCF Cc1cccn(Cc2ccccc2O)c1=O 621430514 XTHJSOOBJXFWCH-UHFFFAOYSA-N 215.252 1.911 10 1 BDCF O=C(O)[C@H]1Nc2c(O)cccc2[C@H]2C=CC[C@H]12 2387454 VQPJWSZWDZNVOJ-FDOIEUKUSA-N 231.251 1.931 10 1 BDCF Nc1ccc2nc(-c3cn[nH]c3N)sc2c1 114399905 HGNBEIZSJKIPRI-UHFFFAOYSA-N 231.284 1.851 10 1 BDCF O=c1cc(/C=C/c2ccc(O)c(O)c2)occ1O 103182207 OXUWEEULKCXKJC-HNQUOIGGSA-N 246.218 1.927 10 1 BDCF C=COC(=O)C=Cc1ccc(O)c(O)c1 2356543799 XVCVDNKCUNGTRP-UHFFFAOYSA-N 206.197 1.798 10 1 BDCF Cc1cc(O)c2c(c1)N1CCCCN1[C@H]2C(=O)O 2356867838 WWSDOOLVJNVZPQ-GFCCVEGCSA-N 248.282 1.657 10 1 BDCF CCCc1ccc(O)c(O)c1C(=O)NOC 2356716989 CWWXVYYTUQBMKJ-UHFFFAOYSA-N 225.244 1.342 10 1 BDCF Nc1n[nH]c(N)c1/N=N/c1ccccc1C(=O)O 6059612 OSFJVKMQBRMWJJ-BUHFOSPRSA-N 246.230 1.688 10 1 BDCF CCN1C(C)=N[C@@H]2C(=O)c3ccccc3C(=O)[C@H]21 1631721 HXAKIKRBEUKEFI-RYUDHWBXSA-N 242.278 1.557 10 1 BDCF Cc1cc2c(cc1C)C(=O)c1n[nH]nc1C2=O 31494499 ACMSQMLLTIBBEG-UHFFFAOYSA-N 227.223 1.197 10 1 BDCF O=C1C(=O)c2c(nc3ccccn23)-c2cnccc21 96933182 HRBUKBSGHVNZQA-UHFFFAOYSA-N 249.229 1.775 10 1 BDCF CC[C@@H](C)N[C@@H]1Cc2ccc(O)c(O)c2C1 29059236 IDRKUIUOOPUGSL-PSASIEDQSA-N 221.300 1.953 10 1 BDCF CC(=O)CC(=O)CCc1ccc(O)c(O)c1 1772631295 LFLQCEMVUNXVGS-UHFFFAOYSA-N 222.240 1.579 10 1 BDCF O=C1C(=O)c2c(nc3ccccn23)-c2ccncc21 96933177 BQXKOAPJSYFTCH-UHFFFAOYSA-N 249.229 1.775 10 1 BDCF Cc1cc(-c2nn(C)c(C)c2/[N+]([O-])=N/C#N)no1 71333945 ZGSUTMNHKGAIAY-VBKFSLOCSA-N 246.230 1.767 10 1 BDCF CC=CCC(=O)c1c(O)ccc(O)c1O 2356703835 WGGOBKYQLMXALJ-UHFFFAOYSA-N 208.213 1.952 10 1 BDCF CCCC/C=C\[N+]([O-])=N\[C@H](C)[C@H](O)CO 13368420 JKVDUVLJIHYDPA-NJVAIYTHSA-N 216.281 1.395 10 1 BDCF COC(=O)c1ccc(/[N+]([O-])=N/C#N)cc1 70454295 QDHKYOBUPUKGPM-QXMHVHEDSA-N 205.173 1.548 10 1 BDCF biogenic,in-vitro NC1=CC=CN2C(=O)C(c3ccccc3)=S=C12 377806003 JLSDEHFZEZJFLD-UHFFFAOYSA-N 242.303 1.282 10 1 BDCF CCCN(CCC)/N=N/c1[nH]cnc1C(N)=O 18188817 JVXLFEGFUVRHFF-CCEZHUSRSA-N 238.295 1.629 10 1 BDCF C=CC1=C(N)[C@H](OC)NN=C1c1ccccc1 28655300 UVCFZHZDMTYLAU-ZDUSSCGKSA-N 229.283 1.365 10 1 BDCF CC(C)NC[C@@H]1OCCc2cc(O)c(O)cc21 11422431 CFNFHYLQNWHIIW-ZDUSSCGKSA-N 237.299 1.710 10 1 BDCF CN(C)C[C@H]1CC(Cc2ccc(N)cc2)=NO1 73163296 LJFCNXIXTVUZMT-CYBMUJFWSA-N 233.315 1.518 10 1 BDCF Oc1ccc2c(c1O)CC[C@H]2C1=NCCN1 27524012 POWMQXLZACJAFO-SECBINFHSA-N 218.256 1.129 10 1 BDCF Cc1cc2c(o1)C(=O)c1c[nH]c(=O)cc1C2=O 27995355 DSIKOGNFKDWFRQ-UHFFFAOYSA-N 229.191 1.052 10 1 BDCF O=C1c2cc3c(cc2C(=O)[C@H]2O[C@H]12)CCCC3 101211250 YVPMPBRRDXCSDN-ZIAGYGMSSA-N 228.247 1.712 10 1 BDCF C[n+]1ccc(-c2ccc(O)c(O)c2)cc1 26946980 AOYWNCQZPODKJM-UHFFFAOYSA-O 202.233 1.589 10 1 BDCF CC[C@H](C)N[C@H]1Cc2ccc(O)c(O)c2C1 29059252 IDRKUIUOOPUGSL-WPRPVWTQSA-N 221.300 1.953 10 1 BDCF CCCC/C=C\[N+]([O-])=N\[C@H](C)C(=O)CO 85551362 YBXRHJWNPYZEQO-JLDWAXQGSA-N 214.265 1.603 10 1 BDCF CCN(CO)N=Nc1ccc(C(=O)OC)cc1 253640325 KWHQXDKHEDLOSK-UHFFFAOYSA-N 237.259 1.744 10 1 BDCF Cc1ccc2c(c1)[n+]([O-])c1ccc(N)cc1[n+]2[O-] 101002763 WWNBNHSGYPTREZ-UHFFFAOYSA-N 241.250 1.150 10 1 BDCF CC(C)NC[C@@H](O)c1cc(O)c(O)cc1F 27734187 PRSQDAMLQJFCCA-LLVKDONJSA-N 229.251 1.268 10 1 BDCF