smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1ccc2c(c1)[n+]([O-])c1cc(F)ccc1[n+]2[O-] 102411026 FWLAVFRHVMFQPK-UHFFFAOYSA-N 245.213 0.981 10 1 BCCF O=C(O)[C@H]1CCc2cc(O)c(O)cc2C=N1 1857560328 QMIZDBDBELBUTF-MRVPVSSYSA-N 221.212 0.916 10 1 BCCF C[N+](C)(C)CCc1cc(O)c(O)cc1N 169344715 DWXOHFRWFOZHQZ-UHFFFAOYSA-O 211.285 0.929 10 1 BCCF O=C(O)COC(=O)C=Cc1ccc(O)c(O)c1 2356534119 HGZGMSVCFBWKLH-UHFFFAOYSA-N 238.195 0.739 10 1 BCCF O=C1c2cccc([N+](=O)[O-])c2C(=O)[C@H]2O[C@H]12 169329547 VBHRJASIGQTQGW-NXEZZACHSA-N 219.152 0.741 10 1 BCCF [O-]/[N+](=N/O)[C@H]1CCCCC1=[N+]1CCOCC1 1623904 QXEWUFPSBCUREC-GYXQTMOZSA-O 228.272 0.764 10 1 BCCF O=C(O)/C=C/c1ccc(O)c(O)c1CC(=O)O 40834516 KUONJHGPPAGOFL-DUXPYHPUSA-N 238.195 0.823 10 1 BCCF Oc1cc(CC2=NCCN2)cc(F)c1O 40466769 WLFOSTFRKCEQJD-UHFFFAOYSA-N 210.208 0.781 10 1 BCCF [O-][n+]1onc2cc(Cl)c3nonc3c21 971026 NASIDRNSBRPSHJ-UHFFFAOYSA-N 212.552 0.651 10 1 BCCF CNC[C@H](O)c1ccc2c(c1)NS(=O)(=O)N2 28758399 UDUAJIXBMMISHT-VIFPVBQESA-N 243.288 0.022 10 1 BCCF N[C@@H](Cc1c[nH]c2c(O)c(O)ccc12)C(=O)O 98209457 NKLKDDZIKAVXNO-ZETCQYMHSA-N 236.227 0.534 10 1 BCCF in-vitro COC(=O)C1=C[C@@H]2[C@H]([C@H](NN=N)C1)[N@]2C(C)C 2356723217 BMAOLFJEESFZMK-KFRQHLNQSA-N 238.291 0.855 10 1 BCCF CN/N=N/c1nc[nH]c1C(=O)N1CCCC1 169315451 UCSRSBBKFNEUMY-UHFFFAOYSA-N 222.252 0.864 10 1 BCCF COc1c(O)c(O)c(C)c(S(C)(=O)=O)c1O 1857594836 SLLRESDHUAXTNB-UHFFFAOYSA-N 248.256 0.524 10 1 BCCF O=C1c2cccc([N+](=O)[O-])c2C(=O)[C@@H]2O[C@H]12 169329545 VBHRJASIGQTQGW-ZJUUUORDSA-N 219.152 0.741 10 1 BCCF CCC[C@@H]1C(=O)N(CC)c2scn[n+]2C1=O 100961620 NNTPPGITWPWBTE-SSDOTTSWSA-N 240.308 0.854 10 1 BCCF NCCCNC(=O)CCc1ccc(O)c(O)c1 40584289 BGQRRHSWGPCQOY-UHFFFAOYSA-N 238.287 0.495 10 1 BCCF CN(C)CC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1 13585713 KBFAZIYBUPYKHW-UHFFFAOYSA-N 240.215 0.750 10 1 BCCF NCCSc1cc(CCN)cc(O)c1O 27743674 PSGKUPMMHYQFJF-UHFFFAOYSA-N 228.317 0.650 10 1 BCCF CN(C)c1ccc2c(c1)CN1CC(=O)N=C1N2 29206066 CGZZITAXEIMIKS-UHFFFAOYSA-N 230.271 0.876 10 1 BCCF CN1C(=O)/C(=C/c2ccncc2)C(=O)NC1=S 1857770361 FDLONFROCMKCSX-SOFGYWHQSA-N 247.279 0.338 10 1 BCCF Cc1nc2c(nc1C)C(=O)c1nccnc1C2=O 27524318 NKXPRIIIOOJSJL-UHFFFAOYSA-N 240.222 0.659 10 1 BCCF O=C(O)[C@H]1NCC[C@@H]1c1ccc(O)c(O)c1 1772575455 WMXOLERJCHVRMS-XCBNKYQSSA-N 223.228 0.628 10 1 BCCF CC[C@@H](C(N)=O)N1C[C@H](CN=[N+]=[N-])CC1=O 13559074 YEVVLMVRPFGRTB-BQBZGAKWSA-N 225.252 0.409 10 1 BCCF NC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 1857606523 JMIQMCBSBQEABU-UHFFFAOYSA-N 247.206 0.416 10 1 BCCF C[C@H](O)c1coc(=O)c2c(O)cc(O)c(O)c12 14696927 HYXOJJOSLJPVJG-BYPYZUCNSA-N 238.195 0.963 10 1 BCCF O=c1ccc([N+](=O)[O-])c[c-]1C/N=N/c1nnn[nH]1 169691910 LDDYQWCBFOQUHX-MDZDMXLPSA-N 248.182 0.471 10 1 BCCF CCCN(C)/N=N/c1n[nH]cc1C(N)=O 18142706 QNANFCHDHMDVMH-OUKQBFOZSA-N 210.241 0.849 10 1 BCCF CC(=O)NC(=O)N(C)[C@H]1CC[C@@H](N=[N+]=[N-])O1 28100843 GQCKYOPSYDSBMK-NKWVEPMBSA-N 227.224 0.947 10 1 BCCF CO[C@H]1OC(=O)c2c(C)c(O)c(O)c(O)c21 2356722155 ZIXMNQSBUBOERM-JTQLQIEISA-N 226.184 0.927 10 1 BCCF Cc1cn([C@@H]2C=C[C@@H](N=[N+]=[N-])CO2)c(=O)[nH]c1=O 26570050 PYXSLEYXPYREPS-SFYZADRCSA-N 249.230 0.609 10 1 BCCF CN(C)C[C@@H]1CC[C@H](CN(C)C)C(=O)C1=O 1633053 XVXNOWHMFGRHDK-AOOOYVTPSA-N 226.320 0.274 10 1 BCCF CN1N=C(c2ccccc2)/C(=C/NO)C1=O 100554920 KRLCZEBLJWIXGM-CLFYSBASSA-N 217.228 0.725 10 3 BCCF COc1cc2c(c(O)c1O)[C@@H](C)NC2=O 2356835159 KOYXFRYZYYRPBH-SCSAIBSYSA-N 209.201 0.911 10 1 BCCF COC(=O)C1=C[C@@H]2[C@H]([C@@H](NN=N)C1)[N@@]2C(C)C 2356723218 BMAOLFJEESFZMK-OFYUCFFLSA-N 238.291 0.855 10 1 BCCF CC[C@@H]1C(=O)N(CC)c2sc(C)n[n+]2C1=O 101339940 JECKIANWBYRIAN-SSDOTTSWSA-N 240.308 0.772 10 1 BCCF Nc1n[nH]c(N)c1/N=N/c1cccc[n+]1[O-] 299859579 FYUJZFIJRVUPND-VAWYXSNFSA-N 219.208 0.623 10 1 BCCF CC(=O)NC(=O)N(C)[C@@H]1CC[C@H](N=[N+]=[N-])O1 28100848 GQCKYOPSYDSBMK-RQJHMYQMSA-N 227.224 0.947 10 1 BCCF [O-][n+]1c2ccccc2[n+]([O-])c2cc(O)c(O)cc21 14651238 LUBLXEYPTVRPHN-UHFFFAOYSA-N 244.206 0.671 10 1 BCCF O=C1CC(=O)c2c(O)cc(O)c(O)c2C1=O 169688945 DFVUHVQRFFAQJH-UHFFFAOYSA-N 222.152 0.142 10 1 BCCF COC(=O)C(CCC1(C)OCCO1)=[N+]=[N-] 5837015 LZOOLWHYJNIJLN-UHFFFAOYSA-N 214.221 0.373 10 1 BCCF CC(C)NC[C@H](O)COc1ccc(O)c(O)c1 1560496 BTOQOGYPRARWDT-VIFPVBQESA-N 241.287 0.836 10 1 BCCF CCCn1nc2c(n1)C(=O)c1cnncc1C2=O 29123103 UGVODSLSZYPSHI-UHFFFAOYSA-N 243.226 0.254 10 1 BCCF [N-]=[N+]=CC(=O)OC1Cc2ccccc2C1 5541790 UVBIEVTXDKWALN-UHFFFAOYSA-N 202.213 0.998 10 1 BCCF NC(N)c1cc(C=CC(=O)O)ccc1O 2356823743 GOELRKARYJEYHM-UHFFFAOYSA-N 208.217 0.406 10 1 BCCF CCN1C(=O)[C@H](C(C)C)C(=O)[n+]2ncsc21 100961522 BNEIBFNMUGIZPZ-ZETCQYMHSA-N 240.308 0.710 10 1 BCCF CCN(/N=N\c1nonc1N)c1nonc1N 102753842 GVEGERVNVKOTIU-ZROIWOOFSA-N 239.199 0.142 10 1 BCCF Nc1ncc(Cc2ccc(O)c(O)c2)c(N)n1 13726699 CFFSXRXUCXYBFG-UHFFFAOYSA-N 232.243 0.643 10 1 BCCF CN1CCc2cn(C)c3c2[C@@H]1CC(=O)C3=O 238768385 YHDLQVKWDGXELR-QMMMGPOBSA-N 218.256 0.710 10 1 BCCF C[C@@H](CCN)NC[C@@H](O)c1ccc(O)c(O)c1 27725336 RCVUJXVQEYODRK-QPUJVOFHSA-N 240.303 0.458 10 1 BCCF O=c1c(-c2nnn[nH]2)coc2cc(O)c(O)cc12 169346507 QFPHNMPZQGLYCV-UHFFFAOYSA-N 246.182 0.384 10 1 BCCF CNCCCCCCN(C)/[N+]([O-])=N/O 27564041 KQHAZGURWZYZJG-BENRWUELSA-N 204.274 0.965 10 1 BCCF O=c1[nH]c(O)c(/N=N/c2ccc(O)cc2)c(=O)[nH]1 169724818 TWGOJILVCXFFAT-BUHFOSPRSA-N 248.198 0.890 10 1 BCCF Oc1cc2c(cc1O)O[C@@H](C1=NCCN1)CO2 27889595 YAWHAALAZZOWAU-SNVBAGLBSA-N 236.227 0.239 10 1 BCCF OC[C@H](O)[C@H]1O[C@@H]2C[C@@H]1Nc1ccccc1N2 105523026 FZQKDSYPGNPYFV-YFKTTZPYSA-N 236.271 0.361 10 1 BCCF CN1CC[N+](C)=C1Cc1ccc(O)c(O)c1 28016891 XFZLBCBYXCRIDT-UHFFFAOYSA-O 221.280 0.627 10 1 BCCF NCCCNCc1c(O)ccc2ccc(=O)oc12 13674222 ZFSGKZKORXNTTL-UHFFFAOYSA-N 248.282 0.937 10 1 BCCF CC(=O)SCCO/N=[N+](\[O-])N(C)C 26648852 HQKDFKRGDIWHLX-CLFYSBASSA-N 207.255 0.637 10 1 BCCF NC1=NC[C@H](Cc2ccc(N)cc2)C(N)=N1 13757729 KUSXTXPNWFFLSS-QMMMGPOBSA-N 217.276 0.113 10 1 BCCF Oc1cc2c(cc1O)O[C@H](C1=NCCN1)CO2 27889590 YAWHAALAZZOWAU-JTQLQIEISA-N 236.227 0.239 10 1 BCCF N=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1 263620881 PELCQEFOHMFUSP-QMMMGPOBSA-O 207.213 0.823 10 1 BCCF in-vitro CO[C@@H]1OC(=O)c2c(C)c(O)c(O)c(O)c21 2356722156 ZIXMNQSBUBOERM-SNVBAGLBSA-N 226.184 0.927 10 1 BCCF CCN1CNS(=O)(=O)c2cc(OC)ccc21 28656109 JSXOLUYPSRUBHR-UHFFFAOYSA-N 242.300 0.771 10 1 BCCF CCc1n[n+]2c(s1)N(CC)C(=O)[C@H](C)C2=O 100959128 HOBNNTIJRKQMDG-LURJTMIESA-N 240.308 0.636 10 1 BCCF CCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O 66166992 RWQFWZFKVQMVRC-UHFFFAOYSA-N 242.258 0.503 10 1 BCCF Nc1ccc(NNc2cc(=O)[nH]c(=O)[nH]2)cc1 169343203 BGUCHTYNIWFOLJ-UHFFFAOYSA-N 233.231 0.084 10 1 BCCF N[C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)O 100079068 PAXWQORCRCBOCU-RPDRGXCHSA-N 214.183 0.191 10 1 BCCF in-man CN(C)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cn1 34505514 JRTOEMNMWNIAQL-XFXZXTDPSA-N 227.180 0.723 10 1 BCCF CC(=O)N(C)[C@@H]1C(=O)C(=O)c2ccccc2C1=O 4747695 WHSXZOCPNUOMBY-JTQLQIEISA-N 245.234 0.482 10 1 BCCF OCCCNC[C@H](O)c1ccc(O)c(O)c1 27716658 GNCYSXKWDZSSND-NSHDSACASA-N 227.260 0.103 10 1 BCCF CC1(O)C(=O)c2c(O)ccc(O)c2C1=O 14814988 AUZKPYKHOBWWRE-UHFFFAOYSA-N 208.169 0.228 10 1 BCCF CCN(CC)/N=N/c1n[nH]cc1C(N)=O 105242450 ZWVDNARJBIGGGB-OUKQBFOZSA-N 210.241 0.849 10 1 BCCF CN(C)c1ccc2c(c1)CCN=C(NCCO)N2 1772586041 DIGGXUCVDVBAGD-UHFFFAOYSA-N 248.330 0.659 10 1 BCCF COc1cc(/C=C/C(O)O)cc(O)c1O 8206678 QQVLKPZAOPJJCB-NSCUHMNNSA-N 212.201 0.430 10 1 BCCF in-vivo CCN1C(=O)[C@@H](C(C)C)C(=O)[n+]2ncsc21 100961519 BNEIBFNMUGIZPZ-SSDOTTSWSA-N 240.308 0.710 10 1 BCCF CC1(C)N[C@H](C(=O)O)Cc2ccc(O)c(O)c21 14722986 YSTJZXIGARTMCG-ZETCQYMHSA-N 237.255 0.932 10 1 BCCF biogenic,in-vitro O=c1oc(CO)cc2c(O)c(O)cc(O)c12 2356322934 DPTIYJGBDGKZQB-UHFFFAOYSA-N 224.168 0.402 10 1 BCCF C[C@H](NCc1cc(C(=N)N)ccc1O)C(=O)O 6467840 CUGPJCUEKAARCR-LURJTMIESA-N 237.259 0.239 10 1 BCCF in-vitro O=C1C(=O)c2cccc3c2N(CCC3)C1=O 3957297 LOGJHKARPDLIGK-UHFFFAOYSA-N 215.208 0.731 10 1 BCCF CCOC(=O)N1CCN(/[N+]([O-])=N\O)CC1 29127119 VIRIYNMCDAOSQI-DHZHZOJOSA-N 218.213 0.027 10 1 BCCF CC1=c2c(O)cc3ccccc3c2=CC(=O)C1=O 238789196 DMDMBRJICCSLME-UHFFFAOYSA-N 238.242 0.648 10 1 BCCF CCN1C(=O)[C@H](C)C(=O)[n+]2nc(C)sc21 101328386 GHTPDYHLYGEKFM-YFKPBYRVSA-N 226.281 0.382 10 1 BCCF CN(CCO)/N=N/c1ccccc1C(N)=O 18024678 MYALBKTVRSBAAR-OUKQBFOZSA-N 222.248 0.708 10 1 BCCF CCCCCC[C@@H](O)C(=O)C(=O)CO 169722267 RPNHIVHWEBDSAP-MRVPVSSYSA-N 202.250 0.448 10 1 BCCF [N-]=[N+]=c1c2c(=O)ccc(=O)c=2c2ccccc12 40567207 OFJOHJOTWSYGMI-UHFFFAOYSA-N 222.203 0.291 10 1 BCCF COc1ccc([C@@]2(C)NC(=O)NC2=O)c(O)c1 1911585025 XFVAJFVUMCDPBC-LLVKDONJSA-N 236.227 0.455 10 1 BCCF [N-]=[N+]=NC[C@@H](O)Cn1cnc2c(N)ncnc21 5163047 IJZBHUWBMUCDEO-RXMQYKEDSA-N 234.223 0.080 10 1 BCCF N=C(CCSCc1c[nH]cn1)NC(N)=O 27982313 LEBYRRHGZLHPNX-UHFFFAOYSA-N 227.293 0.679 10 1 BCCF CN(C)C[C@@H]1CC[C@@H](CN(C)C)C(=O)C1=O 1633054 XVXNOWHMFGRHDK-UWVGGRQHSA-N 226.320 0.274 10 1 BCCF Nc1ccc(N[C@H]2C[C@@H](C(=O)O)NC2=O)cc1 59796139 JXGFBTHKFXERPQ-IUCAKERBSA-N 235.243 0.022 10 3 BCCF Oc1ccc(CC2=NCCN2)c(F)c1O 40466675 NEAWISPDTYNJKD-UHFFFAOYSA-N 210.208 0.781 10 1 BCCF CC(=O)NC(=O)N(C)[C@H]1CC[C@H](N=[N+]=[N-])O1 28100854 GQCKYOPSYDSBMK-RNFRBKRXSA-N 227.224 0.947 10 1 BCCF O=C1NC(=O)[C@H](Cc2ccc(O)c(O)c2)O1 34080692 SNEUKIVZGFXMHQ-QMMMGPOBSA-N 223.184 0.275 10 1 BCCF O=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]2O[C@H]12 169329553 MUGVLXDQYSGTNQ-ZJUUUORDSA-N 219.152 0.741 10 1 BCCF [N-]=[N+]=N[C@H]1CCN(C(=O)[C@@H](N)CCCCN)C1 13529467 SSCKJTXGMUKYBW-IUCAKERBSA-N 240.311 0.354 10 1 BCCF C[C@@H]1Cc2cc(O)c(O)c(O)c2C(=O)O1 13480552 DLHSHXKZQWMDKE-SCSAIBSYSA-N 210.185 0.905 10 3 BCCF CCn1c(C)nc2c1C(=O)c1nccnc1C2=O 27525162 NFXUNZMJLWIQAA-UHFFFAOYSA-N 242.238 0.777 10 1 BCCF CNC[C@@H](O)c1ccc2c(c1)NS(=O)(=O)N2 28758396 UDUAJIXBMMISHT-SECBINFHSA-N 243.288 0.022 10 1 BCCF N=CNNCCCCNCCCNCN=N 238760344 XTLZPKXADBEMFF-UHFFFAOYSA-N 229.332 0.026 10 1 BCCF COC(=O)c1c(O)c(O)c2c(c1O)OCO2 14639659 RJYIKDUVSPCWEE-UHFFFAOYSA-N 228.156 0.319 10 1 BCCF [N-]=[N+]=N[C@@H]1CCN(C(=O)[C@H](N)CCCCN)C1 27553248 SSCKJTXGMUKYBW-RKDXNWHRSA-N 240.311 0.354 10 1 BCCF O=C(O)[C@@H]1Cc2cc(O)c(O)cc2C=N1 1857556420 UHZXHQGXRJYUNM-ZETCQYMHSA-N 207.185 0.526 10 1 BCCF OCCCNC[C@@H](O)c1ccc(O)c(O)c1 27716651 GNCYSXKWDZSSND-LLVKDONJSA-N 227.260 0.103 10 1 BCCF C[C@H](CCN)NC[C@H](O)c1ccc(O)c(O)c1 27725353 RCVUJXVQEYODRK-PELKAZGASA-N 240.303 0.458 10 1 BCCF CN[C@](C)(Cc1ccc(O)c(O)c1)C(=O)O 11592750 VVTQNOQLQRZSTC-LLVKDONJSA-N 225.244 0.703 10 1 BCCF in-man N=C1C=Cc2c(C[C@H](N)C(=O)O)c[nH]c2C1=O 58638371 OLHQENDZXBLIDH-QMMMGPOBSA-N 233.227 0.198 10 1 BCCF in-vitro CC(C)OC(=O)[C@H](O)Cc1ccc(O)c(O)c1 70454139 ZYFWDUKUSGLMGL-LLVKDONJSA-N 240.255 0.953 10 1 BCCF endogenous,in-man N=C1NC(=O)C(=Cc2ccc(O)c(O)c2)N1 2356666002 IBUXMZQNAQOLQY-UHFFFAOYSA-N 219.200 0.093 10 1 BCCF CN(C)/N=N/c1cc(C(N)=O)cc(C(N)=O)c1 17062537 LIJHGYBDMGAYCH-BUHFOSPRSA-N 235.247 0.445 10 1 BCCF CN(C)c1ccc(/C=C/[C@@H]2NC(=O)NC2=O)cc1 73161386 KSEJKEPJABULPR-BWNDKRECSA-N 245.282 0.974 10 1 BCCF Nc1ccc(N2C(=O)[C@H](O)N(C3CC3)C2=O)cc1 957725149 HLAKWZDDUNQEIF-NSHDSACASA-N 247.254 0.518 10 1 BCCF C=c1s/c(=C\N(C)C)c(O)c1C(=O)OCC 169687547 QAYMMUYUCLOGDQ-VURMDHGXSA-N 241.312 0.340 10 1 BCCF CC[C@H]1C(=O)N(CC)c2sc(C)n[n+]2C1=O 101339939 JECKIANWBYRIAN-ZETCQYMHSA-N 240.308 0.772 10 1 BCCF CN(C)/[N+]([O-])=N\Oc1ccc([N+](=O)[O-])cn1 40565843 JRTOEMNMWNIAQL-FMIVXFBMSA-N 227.180 0.723 10 1 BCCF CO[C@H]1Cc2c(C)c(O)cc(O)c2C(=O)C1=O 155780950 GNSDZRFLVQYRQW-VIFPVBQESA-N 236.223 0.729 10 1 BCCF CC(C)NC[C@@H](O)COc1ccc(O)c(O)c1 5962949 BTOQOGYPRARWDT-SECBINFHSA-N 241.287 0.836 10 1 BCCF COC(CNC(=O)c1ccsc1N)OC 199708710 IJLKVQNFCURFCV-UHFFFAOYSA-N 230.289 0.679 10 3 BCCF CN[C@@](C)(Cc1ccc(O)c(O)c1)C(=O)O 11592749 VVTQNOQLQRZSTC-NSHDSACASA-N 225.244 0.703 10 1 BCCF in-man CN(C)c1ccc(/C=C/[C@H]2NC(=O)NC2=O)cc1 73161384 KSEJKEPJABULPR-AYLMVEPYSA-N 245.282 0.974 10 1 BCCF c1nnc2nnc(NC3CCCC3)nn12 653837730 YOAJZSCJLSNJHW-UHFFFAOYSA-N 205.225 0.269 10 1 BCCF CN(C)c1ccc(/C=C2\N=C(NN)NC2=O)cc1 1863386 RDAUBZPSUZWKLW-YFHOEESVSA-N 245.286 0.043 10 1 BCCF C[C@@H](CCO)NC[C@H](O)c1ccc(O)c(O)c1 27723459 FYUPJVZUOVFYKZ-UFBFGSQYSA-N 241.287 0.492 10 1 BCCF CC(=O)NC(=O)N(C)[C@@H]1CC[C@@H](N=[N+]=[N-])O1 28100838 GQCKYOPSYDSBMK-BQBZGAKWSA-N 227.224 0.947 10 1 BCCF CCOC(=O)c1[nH]cnc1/N=N/N(C)CCO 1691766 HIYZPSOAIKYDFP-OUKQBFOZSA-N 241.251 0.509 10 1 BCCF CCCCCC[C@H](O)C(=O)C(=O)CO 169722268 RPNHIVHWEBDSAP-QMMMGPOBSA-N 202.250 0.448 10 1 BCCF Nc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1 26263787 NOBKUNRMQRFMQI-LBPRGKRZSA-N 244.298 0.674 10 1 BCCF O=C1c2c(cccc2[N+](=O)[O-])C(=O)[C@@H]2O[C@H]12 169329544 VBHRJASIGQTQGW-VHSXEESVSA-N 219.152 0.741 10 1 BCCF O=C(O)c1cc(O)c(O)c(CP(=O)(O)O)c1 29254378 FBADBTVHLVCADM-UHFFFAOYSA-N 248.127 0.474 10 1 BCCF Cn1ncc2c1C1=NCCc3c[nH]c(c31)C2=O 13687169 JQGCLXCHVCQZMG-UHFFFAOYSA-N 226.239 0.686 10 1 BCCF O=c1oc(-c2cc(O)c(O)c(O)c2)ns1 169334466 HNZMOJFDTPPLBY-UHFFFAOYSA-N 227.197 0.880 10 1 BCCF O=C1C/C(=C\c2ccc(O)c(O)c2)C(=O)N1 169329441 XNXIMJYZIRSTHD-XVNBXDOJSA-N 219.196 0.528 10 1 BCCF COC(=O)C1=C[C@@H]2[C@H]([C@@H](NN=N)C1)[N@]2C(C)C 2356723216 BMAOLFJEESFZMK-HRHDLCKOSA-N 238.291 0.855 10 1 BCCF Nc1n[nH]c(N)c1/N=N/c1cc[n+]([O-])cc1 299872059 ZUYBNBWNFRTAHF-VAWYXSNFSA-N 219.208 0.623 10 1 BCCF COC(=O)C1=C[C@@H]2[C@H]([C@H](NN=N)C1)[N@@]2C(C)C 2356723215 BMAOLFJEESFZMK-BYYOYISRSA-N 238.291 0.855 10 1 BCCF N[C@H](CCCNCc1ccccc1O)C(=O)O 1626578 DYUZRCIJNHHNFB-SNVBAGLBSA-N 238.287 0.674 10 1 BCCF N=C(N)[C@@H](/N=N\c1ccccc1)C(N)=O 102976970 IWQCRGGEGLIWHV-HUMLOLMPSA-N 205.221 0.560 10 1 BCCF O=C(OCCO)OCCc1ccc(O)c(O)c1 1857646815 GDFONYGAUUJIPB-UHFFFAOYSA-N 242.227 0.786 10 1 BCCF CN(CCO)/N=N/c1ccc(C(N)=O)cc1 27999977 KQHGGWMHNAHQIU-OUKQBFOZSA-N 222.248 0.708 10 1 BCCF [N-]=[N+]=N[C@@H]1CCN(C(=O)[C@@H](N)CCCCN)C1 13529464 SSCKJTXGMUKYBW-BDAKNGLRSA-N 240.311 0.354 10 1 BCCF O=S(=O)(O)OC=Cc1ccc(O)c(O)c1 2356575790 BGUVCXKOVJXTPG-UHFFFAOYSA-N 232.213 0.888 10 1 BCCF O=C(C=Cc1ccc(O)c(O)c1)OCCO 2356482053 GQMXXQFZDGUTPH-UHFFFAOYSA-N 224.212 0.647 10 1 BCCF NCCNCc1c(O)ccc2ccc(=O)oc12 40818309 PIRHQZKETDGNCP-UHFFFAOYSA-N 234.255 0.547 10 1 BCCF CO[C@H]1OC(=O)c2c(O)c(O)c(O)c(C)c21 103236195 PZBSSTRXBNWBNX-JTQLQIEISA-N 226.184 0.927 10 1 BCCF N[C@@H](CCCNCc1ccccc1O)C(=O)O 6513867 DYUZRCIJNHHNFB-JTQLQIEISA-N 238.287 0.674 10 1 BCCF O=C1c2c(cc(O)c(O)c2O)CCC[C@H]1O 71334329 VTNFTNAPMYJULI-ZCFIWIBFSA-N 224.212 0.683 10 1 BCCF [N-]=[N+]=CC(=O)[C@H]1CCN(c2ccccc2)C1=O 5940882 FSRWUQGEVMLKDK-SNVBAGLBSA-N 229.239 0.909 10 1 BCCF CNC[C@H](O)c1cc(F)c(O)c(O)c1F 13834254 KCSBHJHUGQEHSD-LURJTMIESA-N 219.187 0.629 10 1 BCCF Nc1ccc(Cn2cnc3nc[nH]c(=O)c32)cc1 27109812 YKZAPSBQEGPUDM-UHFFFAOYSA-N 241.254 0.750 10 1 BCCF O=C1c2cccnc2C(=O)c2ncc(CO)cc21 26817692 ZKEHMUGJKIDIOH-UHFFFAOYSA-N 240.218 0.744 10 1 BCCF NC(=O)c1nc[nH]c1NN=NCC(F)(F)F 1857757261 BJGZQQYYVKIORX-UHFFFAOYSA-N 236.157 0.850 10 1 BCCF Nc1ccc(N2C(=O)[C@@H](O)N(C3CC3)C2=O)cc1 957725148 HLAKWZDDUNQEIF-LLVKDONJSA-N 247.254 0.518 10 1 BCCF N=C(N)N=Nc1ccc(NNC(N)=S)cc1 1857622225 HQDSAVMTLKVTGJ-UHFFFAOYSA-N 237.292 0.824 10 1 BCCF O=C1c2cc([N+](=O)[O-])ccc2C(=O)[C@@H]2O[C@H]12 169329551 MUGVLXDQYSGTNQ-VHSXEESVSA-N 219.152 0.741 10 1 BCCF CN(C)C[C@H]1CC[C@H](CN(C)C)C(=O)C1=O 1633055 XVXNOWHMFGRHDK-NXEZZACHSA-N 226.320 0.274 10 1 BCCF Nc1ccccc1C=C1C(=O)NC(=S)NC1=O 299838581 NDJCHAQPMYIGOH-UHFFFAOYSA-N 247.279 0.183 10 1 BCCF N[C@@H](N=O)c1ccc(N2CCNCC2)cc1 957739195 FQDZLMRMJMDESP-NSHDSACASA-N 220.276 0.820 10 1 BCCF COc1c(O)c(O)cc2c1C[C@@H](N)CC2 87722058 BLYBGUVBEDZHCL-ZETCQYMHSA-N 209.245 0.922 10 1 BCCF CC(=O)N(C)[C@H]1C(=O)C(=O)c2ccccc2C1=O 5685843 WHSXZOCPNUOMBY-SNVBAGLBSA-N 245.234 0.482 10 1 BCCF COc1cc2c(c(O)c1O)C(=O)C[C@H]2O 2356821687 GDOLQOVKPDNQIY-RXMQYKEDSA-N 210.185 0.726 10 1 BCCF CNC[C@@H](O)c1cc(F)c(O)c(O)c1F 13834253 KCSBHJHUGQEHSD-ZCFIWIBFSA-N 219.187 0.629 10 1 BCCF N=C(N)N1CCc2cc(O)c(O)cc2C1 299853642 NQRACHFXQBOEIS-UHFFFAOYSA-N 207.233 0.349 10 1 BCCF CC1(C)OC(=O)C(=CSCCO)C(=O)O1 3850961 MFSRGEGZWIYXLS-UHFFFAOYSA-N 232.257 0.432 10 1 BCCF biogenic CN(C)/N=N/c1ccc(C(N)=O)cc1C(N)=O 18086338 SAEWRXJCWURQQT-BUHFOSPRSA-N 235.247 0.445 10 1 BCCF [N-]=[N+]=N[C@H]1C[C@H]2O[C@@H]1CO[C@@H]1NC(=O)C=CN21 29553623 CAALCLJEDISSPT-HIORRCEOSA-N 237.219 0.040 10 1 BCCF [O-]/[N+](=N/O)[C@@H]1CCCCC1=[N+]1CCOCC1 73241385 QXEWUFPSBCUREC-IMTQZCPYSA-O 228.272 0.764 10 1 BCCF Cn1n[n+](C)c2c1C(=O)c1ccccc1C2=O 66166063 HSGDGHACQACHDB-UHFFFAOYSA-N 228.231 0.020 10 1 BCCF N[C@H](N=O)c1ccc(N2CCNCC2)cc1 957739193 FQDZLMRMJMDESP-LLVKDONJSA-N 220.276 0.820 10 1 BCCF O=C(O)C=Cc1ccc(O)c(O)c1CC(=O)O 2356447064 KUONJHGPPAGOFL-UHFFFAOYSA-N 238.195 0.823 10 1 BCCF O=c1nncc(/N=N/Cc2ccccn2)[nH]1 169691732 MKXXYUQDXLTGKU-SDNWHVSQSA-N 216.204 0.844 10 1 BCCF CCC[C@H]1C(=O)N(CC)c2scn[n+]2C1=O 100961615 NNTPPGITWPWBTE-ZETCQYMHSA-N 240.308 0.854 10 1 BCCF C[n+]1ccc(CCN2C(=O)CCC2=O)cc1 42965354 XYYVXIZQDZOHLO-UHFFFAOYSA-N 219.264 0.203 10 1 BCCF [N-]=[N+]=N[C@H]1CCN(C(=O)[C@H](N)CCCCN)C1 27553251 SSCKJTXGMUKYBW-DTWKUNHWSA-N 240.311 0.354 10 1 BCCF COc1cc2c(c(O)c1O)[C@H](C)NC2=O 2356835158 KOYXFRYZYYRPBH-BYPYZUCNSA-N 209.201 0.911 10 1 BCCF CN(C)/N=N/c1ccccc1C(=O)NCC(N)=O 18091052 JOBFKBJTVGSVIS-CCEZHUSRSA-N 249.274 0.462 10 1 BCCF NC(=O)c1nc[nH]c1NN=NCC1CC1 1857639373 VRVBZFJUDKIPSK-UHFFFAOYSA-N 208.225 0.698 10 1 BCCF Cn1ncc2c1C(=O)c1[nH]cc3c1C2=NCC3 13687139 ATGICACRADRXFQ-UHFFFAOYSA-N 226.239 0.686 10 1 BCCF [N-]=[N+]=N[C@H]1C[C@H]2O[C@@H]1CO[C@H]1NC(=O)C=CN12 29553620 CAALCLJEDISSPT-LWIVVEGESA-N 237.219 0.040 10 1 BCCF O=C1c2cccc([N+](=O)[O-])c2C(=O)[C@@H]2O[C@@H]12 169329542 VBHRJASIGQTQGW-UWVGGRQHSA-N 219.152 0.741 10 1 BCCF C[C@@H](CCN)NC[C@H](O)c1ccc(O)c(O)c1 27725348 RCVUJXVQEYODRK-UFBFGSQYSA-N 240.303 0.458 10 1 BCCF O=C1c2c(cc(O)c(O)c2O)CCC[C@@H]1O 71334331 VTNFTNAPMYJULI-LURJTMIESA-N 224.212 0.683 10 1 BCCF CC(C)OC(=O)[C@@H](O)Cc1ccc(O)c(O)c1 95620853 ZYFWDUKUSGLMGL-NSHDSACASA-N 240.255 0.953 10 1 BCCF endogenous,in-man CN1CCc2cn(C)c3c2[C@H]1CC(=O)C3=O 2356423401 YHDLQVKWDGXELR-MRVPVSSYSA-N 218.256 0.710 10 1 BCCF Nc1ccc(N[C@@H]2C[C@@H](C(=O)O)NC2=O)cc1 59796137 JXGFBTHKFXERPQ-BDAKNGLRSA-N 235.243 0.022 10 3 BCCF C[C@H](CCO)NC[C@H](O)c1ccc(O)c(O)c1 27723465 FYUPJVZUOVFYKZ-PELKAZGASA-N 241.287 0.492 10 1 BCCF COC(=O)C(=Cc1ccc(O)c(O)c1)NC=O 2356635648 FHRYFVKKDRFMLY-UHFFFAOYSA-N 237.211 0.358 10 1 BCCF COc1ccc([C@]2(C)NC(=O)NC2=O)c(O)c1 1911585030 XFVAJFVUMCDPBC-NSHDSACASA-N 236.227 0.455 10 1 BCCF O=C1C[C@@H](CO)C(=O)c2cccc(O)c21 2356340358 MWHHOFRKRUBRAB-LURJTMIESA-N 206.197 0.770 10 1 BCCF C[C@H](CCO)NC[C@@H](O)c1ccc(O)c(O)c1 27723451 FYUPJVZUOVFYKZ-PRHODGIISA-N 241.287 0.492 10 1 BCCF CCCn1nnc2c1C(=O)c1cnncc1C2=O 29123128 WFNPIJHYLBLJEH-UHFFFAOYSA-N 243.226 0.254 10 1 BCCF CO[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](OC)[C@H]1OC 38525543 RETIVDMJSWIXCV-ZEBDFXRSSA-N 247.251 0.059 10 1 BCCF biogenic COc1cc2c(c(O)c1O)C(=O)C[C@@H]2O 2356821688 GDOLQOVKPDNQIY-YFKPBYRVSA-N 210.185 0.726 10 1 BCCF O=c1ccc2cc(O)c(O)c(O)c2c(O)c1O 27427049 DFUMZQXIGVXYQM-UHFFFAOYSA-N 236.179 0.728 10 1 BCCF CC(=O)N1CCC(c2ccc(O)c(O)c2O)=N1 35976325 UEGRGKSBZYPSMR-UHFFFAOYSA-N 236.227 0.760 10 1 BCCF C[C@H](NCc1ccc(C(=N)N)cc1O)C(=O)O 6467842 DQRWCBYLVLYBIF-LURJTMIESA-N 237.259 0.239 10 1 BCCF in-vitro O=S(=O)(O)O/C=C\c1ccc(O)c(O)c1 38691534 BGUVCXKOVJXTPG-ARJAWSKDSA-N 232.213 0.888 10 1 BCCF CO[C@@H]1OC(=O)c2c(O)c(O)c(O)c(C)c21 103236197 PZBSSTRXBNWBNX-SNVBAGLBSA-N 226.184 0.927 10 1 BCCF [N-]=[N+]=NC[C@H](O)Cn1cnc2c(N)ncnc21 5163051 IJZBHUWBMUCDEO-YFKPBYRVSA-N 234.223 0.080 10 1 BCCF C[C@H](CCN)NC[C@@H](O)c1ccc(O)c(O)c1 27725343 RCVUJXVQEYODRK-PRHODGIISA-N 240.303 0.458 10 1 BCCF C[C@@H](O)c1coc(=O)c2c(O)cc(O)c(O)c12 14696925 HYXOJJOSLJPVJG-SCSAIBSYSA-N 238.195 0.963 10 1 BCCF CN(C)c1nc(N)nc2c1ncn2CCN=[N+]=[N-] 95587542 BTIZUQOCTJSNPA-UHFFFAOYSA-N 247.266 0.785 10 1 BCCF c1ccc(CCNc2nnc3nncn3n2)cc1 653821644 FSHMCEIOQXPXDG-UHFFFAOYSA-N 241.258 0.569 10 1 BCCF c1nnc2nnc(NC3CCCCC3)nn12 653823122 AZHUGXVRBVCAGB-UHFFFAOYSA-N 219.252 0.659 10 1 BCCF O=C1c2cc(O)cc(O)c2CN1CCO 1772633097 BWNNSNNNURILRN-UHFFFAOYSA-N 209.201 0.046 10 1 BCCF CCN1C(=O)[C@@H](C)C(=O)[n+]2nc(C)sc21 101328383 GHTPDYHLYGEKFM-RXMQYKEDSA-N 226.281 0.382 10 1 BCCF O=C(O)[C@@H]1CCc2cc(O)c(O)cc2C=N1 1857560329 QMIZDBDBELBUTF-QMMMGPOBSA-N 221.212 0.916 10 1 BCCF O=C1CC=Cc2cc(O)c(O)c(O)c2C1=O 221136794 WMPCCTDSXGHWAC-UHFFFAOYSA-N 220.180 0.972 10 1 BCCF O=C1C[C@H](CO)C(=O)c2cccc(O)c21 2356340359 MWHHOFRKRUBRAB-ZCFIWIBFSA-N 206.197 0.770 10 1 BCCF Cc1nc2c(n1C)C(=O)c1nccnc1C2=O 27524371 BJBVZEVDUJABHO-UHFFFAOYSA-N 228.211 0.294 10 1 BCCF CC(C)n1nnc2c1C(=O)c1cnncc1C2=O 29123081 XYZISUWGALDUBA-UHFFFAOYSA-N 243.226 0.424 10 1 BCCF O=C(O)[C@H]1Cc2cc(O)c(O)cc2C=N1 1857556419 UHZXHQGXRJYUNM-SSDOTTSWSA-N 207.185 0.526 10 1 BCCF CC(=O)OCO/N=[N+](\[O-])N1CCCC1 26648857 CWFADOONXREEFU-NTMALXAHSA-N 203.198 0.412 10 1 BCCF O=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]2O[C@@H]12 169329549 MUGVLXDQYSGTNQ-UWVGGRQHSA-N 219.152 0.741 10 1 BCCF O=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@H]2O[C@H]12 169329554 MUGVLXDQYSGTNQ-NXEZZACHSA-N 219.152 0.741 10 1 BCCF NC(=O)c1nc[nH]c1NN=NCC(F)F 1857754111 SGDDTAKQPRTQDA-UHFFFAOYSA-N 218.167 0.553 10 1 BCCF COc1nn(Cc2ccc(N)cc2)c(=O)o1 473136318 PUSGRVYPVNBLSI-UHFFFAOYSA-N 221.216 0.475 10 1 BCCF CN[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O 98209478 ZAUUPGAGAXIMDO-LURJTMIESA-N 227.216 0.019 10 1 BCCF in-vitro COc1c(O)c(O)cc2c1C[C@H](N)CC2 87722061 BLYBGUVBEDZHCL-SSDOTTSWSA-N 209.245 0.922 10 1 BCCF CSc1nc(=NC(C)C)nc(N=NN)[nH]1 2356843222 ZQLQHPGQOHEOKW-UHFFFAOYSA-N 227.297 0.793 10 1 BCCF O=C(CCc1ccccc1)C(=O)[C@@H](O)CO 72179549 SFOJWYIPEWYZMY-NSHDSACASA-N 222.240 0.111 10 1 BCCF [N-]=[N+]=CC(=O)[C@@H]1CCN(c2ccccc2)C1=O 17224457 FSRWUQGEVMLKDK-JTQLQIEISA-N 229.239 0.909 10 1 BCCF CC(C)n1nc2c(n1)C(=O)c1cnncc1C2=O 29123758 OGGJXGGVMPYMPS-UHFFFAOYSA-N 243.226 0.424 10 1 BCCF CCCCCCC(=O)C(=O)[C@@H](O)CO 42923224 LYNVJZRAVTWTEJ-VIFPVBQESA-N 202.250 0.448 10 1 BCCF COC(=O)c1cc(O)c(O)c(C(=O)OC)c1 13481389 MWDAUWUEEQILSI-UHFFFAOYSA-N 226.184 0.671 10 1 BCCF N=C1NC[C@@H](Cc2ccc(N)cc2)C(=N)N1 13757728 KUSXTXPNWFFLSS-MRVPVSSYSA-N 217.276 0.532 10 1 BCCF CCc1n[n+]2c(s1)N(CC)C(=O)[C@@H](C)C2=O 100959132 HOBNNTIJRKQMDG-ZCFIWIBFSA-N 240.308 0.636 10 1 BCCF C[C@@H](CCO)NC[C@@H](O)c1ccc(O)c(O)c1 27723447 FYUPJVZUOVFYKZ-QPUJVOFHSA-N 241.287 0.492 10 1 BCCF