smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCNC(=O)CNC(=O)C=[N+]=[N-] 104378882 VBDNYKNQGZKNGY-UHFFFAOYSA-N 184.199 -1.071 10 10 AACE [N-]=[N+]=NCC[C@H](O)[C@@H](O)C(=O)CO 210344031 IAZTXCSIEBCLSZ-UJURSFKZSA-N 189.171 -1.030 10 10 AACE CC(=O)C(=O)[C@H](O)C1CNC1 1929167359 IBRYYTSOKFMLGN-SSDOTTSWSA-N 157.169 -1.275 10 10 AACE [N-]=[N+]=NC1[C@H](O)[C@H](N)C[C@@H](N)[C@H]1O 306310907 QURIICMPVLAWHQ-MNEPWGMJSA-N 187.203 -1.555 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@H](O)[C@@H]2O[C@@H]2[C@H]1O 306868003 QGAHAJFZQAQHLU-ZSIQDKGESA-N 187.155 -1.471 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](CO)O[C@H](O)[C@@H]1O 307113770 RXYLVIBYJHHUBR-RSJOWCBRSA-N 175.144 -1.264 10 10 AACE C[C@H](O)C(=O)C(=O)CO 95923562 JGOHUOVWQKZOHS-VKHMYHEASA-N 132.115 -1.502 10 10 AACE [N-]=[N+]=NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 306835807 SXQJFSPBUVMKMT-BGPJRJDNSA-N 189.171 -1.222 10 10 AACE NCCN1CCN(/[N+]([O-])=N/O)CC1 307400316 ZZTSJOFZEPENOA-FLIBITNWSA-N 189.219 -1.171 10 10 AACE C[C@H]1OCC(=O)C(=O)[C@H]1O 238495780 ZNVPDAPIKJFTLK-WUJLRWPWSA-N 144.126 -1.096 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H]2O[C@@H]12 306446603 BHVIQCZRNRVDTH-VVBNBSGYSA-N 187.155 -1.471 10 10 AACE C[C@@H](CN)COc1nnc(=N)[nH]n1 2209172077 WTZKJWTXPJRDEX-BYPYZUCNSA-N 184.203 -1.347 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)OC[C@@H](O)[C@@H]1O 238676271 IQTPJOSWVKOLFI-SQOUGZDYSA-N 175.144 -1.264 10 10 AACE CC(=O)C(=O)[C@H](O)[C@H]1CCN1 1930823136 BKTYORUKOBYRPT-IYSWYEEDSA-N 157.169 -1.133 10 10 AACE C[C@H](CN)COc1nnc(=N)[nH]n1 2209173683 WTZKJWTXPJRDEX-SCSAIBSYSA-N 184.203 -1.347 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@H](O)[C@@H]1O 238662325 RXYLVIBYJHHUBR-AIHAYLRMSA-N 175.144 -1.264 10 10 AACE N=c1nnc(OC[C@@H]2CC[C@@H]2N)n[nH]1 2209555858 LHPPNIVQHXSNGY-WHFBIAKZSA-N 196.214 -1.205 10 10 AACE O=C1NNC(=O)C1F 107323539 DLLCGLRBUPXHON-UHFFFAOYSA-N 118.067 -1.515 10 10 AACE CO[C@@H]1OCC(=O)C(=O)[C@@H]1O 205031887 NZNBGXISUFYFSF-NTSWFWBYSA-N 160.125 -1.512 10 10 AACE CC(=O)C(=O)[C@@H](O)c1nnn(C)n1 1929224933 RNUTWOFIDUYJOU-RXMQYKEDSA-N 184.155 -1.598 10 10 AACE C[C@H](CN)COc1nnc(=N)[nH]n1 2209172078 WTZKJWTXPJRDEX-SCSAIBSYSA-N 184.203 -1.347 10 10 AACE [N-]=[N+]=CC(=O)OC[C@@H](N)C(=O)O 3977742 MZZGOOYMKKIOOX-GSVOUGTGSA-N 173.128 -1.758 10 10 AACE in-man C[C@H](O)[C@H](N=[N+]=[N-])[C@H](O)[C@@H](O)CO 388445051 YBMARGCPBOUGNS-OMMKOOBNSA-N 191.187 -1.240 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@H](O)[C@@H](O)[C@H]1O 307573377 FPNYNARZVKFPAC-STGXQOJASA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O 199511075 FPNYNARZVKFPAC-AIHAYLRMSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](CO)OC(=O)[C@H]1O 238656684 LZWSDKILCFJOBU-JJYYJPOSSA-N 173.128 -1.056 10 10 AACE CO[C@H](CN)[C@H](O)C(=O)C(C)=O 1893645786 YOZJUBBOHSONRN-VDTYLAMSSA-N 175.184 -1.521 10 10 AACE O=C1C(=O)[C@H]2NCCOCCN[C@H]12 953101401 XQPVOACGCKQELD-WDSKDSINSA-N 184.195 -1.915 10 10 AACE CC(=O)C(=O)[C@](C)(O)CN 1929184684 GKMLVNOJYWPUSI-ZCFIWIBFSA-N 145.158 -1.146 10 10 AACE [N-]=[N+]=CC(=O)C(=O)O 113270080 MZJVXDGQPDYGBY-UHFFFAOYSA-N 114.060 -1.059 10 10 AACE N/N=N/C[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 307296288 OJKSYNAHTCTEKC-FSIIMWSLSA-N 191.187 -2.206 10 10 AACE CC1(COc2nnc(=N)[nH]n2)CNC1 2209556530 UPCDQWQTGTYGMC-UHFFFAOYSA-N 196.214 -1.333 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@H](O)C(=O)CO 136904287 ZCGGIPDFVSQUQO-UCORVYFPSA-N 175.144 -1.420 10 10 AACE OC[C@@H](O)[C@@H](O)[C@@H](O)C=S 147276235 KDKMTIRSYIHSTB-MROZADKFSA-N 166.198 -1.939 10 10 AACE [N-]=[N+]=NC[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O 29399300 FPNYNARZVKFPAC-QTBDOELSSA-N 175.144 -1.264 10 10 AACE CCn1nnc([C@H](O)C(=O)C(C)=O)n1 1894735907 LKVSXDNDHCZXRU-ZCFIWIBFSA-N 198.182 -1.116 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](C(=O)O)O[C@H](O)[C@@H]1O 306349174 JJSSXOWHHXHCTN-BYAXKYIWSA-N 189.127 -1.172 10 10 AACE N=c1nnc(OC[C@H]2C=CCN2)n[nH]1 2209554438 ORWDXFSQEXEYIB-RXMQYKEDSA-N 194.198 -1.414 10 10 AACE CN1NC(=O)[C@H](N)C1=O 106156177 GAWXFCBXWRAGAC-REOHCLBHSA-N 129.119 -2.183 10 10 AACE N[C@@H](/N=N/CC(=O)O)C(=O)O 198093598 WQMUMFPZBCPWQV-DEGVGHJYSA-N 161.117 -1.107 10 10 AACE OC(O)[C@@]1(O)C=C[C@@H](O)O1 238697067 LHALRXMMPHRPFC-WVZVXSGGSA-N 148.114 -2.110 10 10 AACE C[C@@H](O)C(=O)C(=O)[C@@H](C)O 35287652 MLOYTUCDJQWVSY-QWWZWVQMSA-N 146.142 -1.114 10 10 AACE O=C(CO)C(=O)[C@H](O)[C@@H](O)CO 111461421 ZJLNMPGCXVVXDR-WVZVXSGGSA-N 178.140 -3.169 10 10 AACE [N-]=[N+]=N[C@@H]1CO[C@H](CO)[C@@H](O)[C@H]1O 216266101 UNPRDVHWNUYZCM-ARQDHWQXSA-N 189.171 -1.222 10 10 AACE N=c1nnc(OCC2(CN)CC2)n[nH]1 2209556352 RFDVXPGRNLNDRK-UHFFFAOYSA-N 196.214 -1.203 10 10 AACE [N-]=[N+]=NC[C@@]1(O)CNC[C@@H]1O 1935262881 CNRPNZPDVOYZSI-WHFBIAKZSA-N 158.161 -1.008 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@H](CO)[C@H]1O 141163893 VSXKZXFGPODXOQ-WDCZJNDASA-N 158.161 -1.010 10 10 AACE N/N=N/C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 307296286 OJKSYNAHTCTEKC-BGPJRJDNSA-N 191.187 -2.206 10 10 AACE N=c1nnc(OCCC2CNC2)n[nH]1 2209556587 VELKNJPNNNIBKD-UHFFFAOYSA-N 196.214 -1.333 10 10 AACE O=C1CNCC1=O 105573628 BHDAVTMCXVRKAS-UHFFFAOYSA-N 99.089 -1.272 10 10 AACE C[C@H](O)[C@H](N=[N+]=[N-])[C@@H](O)[C@H](O)CO 388445049 YBMARGCPBOUGNS-FSIIMWSLSA-N 191.187 -1.240 10 10 AACE [N-]=[N+]=N[C@@H]1C(=O)O[C@H](CO)[C@H]1O 138817070 KDBDFSBANAUKET-FLRLBIABSA-N 173.128 -1.056 10 10 AACE O=C1C=c2nccnc2=CC1=O 141088519 GRUBVVNDURHBKX-UHFFFAOYSA-N 160.132 -1.811 10 10 AACE O=C1C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O 101869555 CHBOOQANOWFPGB-LLEIAEIESA-N 176.124 -3.418 10 10 AACE [N-]=[N+]=N[C@@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 306452319 USWHDCIUDCYOGR-RDQKPOQOSA-N 189.171 -1.487 10 10 AACE O=C(CO)C(=O)[C@@H](O)CO 199048167 ZGAWPUBLHOZZRK-VKHMYHEASA-N 148.114 -2.530 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@H](O)[C@H](O)[C@H]1O 48998271 FPNYNARZVKFPAC-LECHCGJUSA-N 175.144 -1.264 10 10 AACE N=[N+]=CC(=O)OC[C@@H](N)C(=O)O 59206709 LMTILILZEHPNAP-GSVOUGTGSA-O 174.136 -1.749 10 10 AACE in-vitro,metabolite C[C@H](N=[N+]=[N-])[C@H](O)[C@H](O)[C@@H](O)CO 308047954 DCPFWXKFKGOSGR-OMMKOOBNSA-N 191.187 -1.240 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]21 306446602 BHVIQCZRNRVDTH-SQNBUZAOSA-N 187.155 -1.471 10 10 AACE Cn1ccc2c1=CC(=O)C(=O)C=2 199067177 RYECUDJBHMSWSI-UHFFFAOYSA-N 161.160 -1.262 10 10 AACE O=C1C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 306842464 CHBOOQANOWFPGB-ORZLYADOSA-N 176.124 -3.418 10 10 AACE CC(=O)C(=O)[C@H](O)[C@H]1CNCCO1 1883929159 UQYABQLGMJWLBP-HTRCEHHLSA-N 187.195 -1.506 10 10 AACE [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@H](O)CO 136270160 ZYIOBOVNJFAAOK-UOWFLXDJSA-N 177.160 -1.628 10 10 AACE N=c1nnc(OC[C@@H]2C[C@@H]2CN)n[nH]1 2209555842 KYTHKXGZHCNUES-UHNVWZDZSA-N 196.214 -1.347 10 10 AACE CN(C)CCOc1nnc(=N)[nH]n1 2209173039 NHEAFKUEQPBUJH-UHFFFAOYSA-N 184.203 -1.380 10 10 AACE [N-]=[N+]=N[C@H]1[C@@H](O)[C@H](N)CO[C@H]1CO 306584703 RZTNESQOAWPRFS-MOJAZDJTSA-N 188.187 -1.255 10 10 AACE [N-]=[N+]=NC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 34115894 MEGCBJOTGBEPOC-SLPGGIOYSA-N 189.171 -1.222 10 10 AACE Nc1nncn1/N=N/n1cnnc1N 306374295 KVKIQKWGYXAVMQ-VAWYXSNFSA-N 194.162 -1.287 10 10 AACE NC(=O)N/C=C1\C=NNC1=O 393506982 QDXMPOLEYAVLBI-HNQUOIGGSA-N 154.129 -1.346 10 10 AACE CCC(=O)C(=O)[C@H](O)CO 101948183 XGKRNEMNIWHDPL-RXMQYKEDSA-N 146.142 -1.112 10 10 AACE [N-]=[N+]=N[C@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O 148287174 MRCUMXZQJPAAER-SKNVOMKLSA-N 175.144 -1.264 10 10 AACE NC(=O)[C@@H]1SC(=S)NC1=O 215382212 NNCXQGZPBYOJFY-SFOWXEAESA-N 176.222 -1.012 10 10 AACE C[C@H](O)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](O)CO 238496696 YBMARGCPBOUGNS-BXKVDMCESA-N 191.187 -1.240 10 10 AACE [N-]=[N+]=NC[C@]1(O)CNC[C@@H]1O 1935262872 CNRPNZPDVOYZSI-CRCLSJGQSA-N 158.161 -1.008 10 10 AACE O=C(CO)C(=O)C[C@@H](O)CO 145994221 OKVIFNQBEGMUGM-SCSAIBSYSA-N 162.141 -2.140 10 10 AACE O=C1C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O 307463909 CHBOOQANOWFPGB-LDHWTSMMSA-N 176.124 -3.418 10 10 AACE O=C1N[C@@H]2c3nnnn3C[C@@H]2/C1=C/O 238610551 KLTFLUMPJDRIJG-CPSSSQCQSA-N 193.166 -1.084 10 10 AACE [N-]=[N+]=N[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O 306915189 UFSQLVKNXRBLSF-PPDXUSKFSA-N 191.143 -1.946 10 10 AACE COC(OC)C(=O)C(=O)C=O 139104752 ZBNGYEBDMFUPDV-UHFFFAOYSA-N 160.125 -1.058 10 10 AACE CO[C@@H]1O[C@H](CO)C(=O)C(=O)[C@H]1O 306197418 WZFUUZVOUAYAQS-YLGFNEOPSA-N 190.151 -2.151 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@H](CN)[C@H](O)[C@H]1O 713815240 CYJMXRJKISTVCM-ZXXMMSQZSA-N 187.203 -1.682 10 10 AACE CNC(=O)C=S(=O)=O 100446090 BZVRWDSWPQIDHI-UHFFFAOYSA-N 135.144 -1.586 10 10 AACE N[C@@H](/N=N\CC(=O)O)C(=O)O 100203873 WQMUMFPZBCPWQV-LDHNOCAXSA-N 161.117 -1.107 10 10 AACE NC(=O)[C@H]1SC(=S)NC1=O 215382171 NNCXQGZPBYOJFY-PVQJCKRUSA-N 176.222 -1.012 10 10 AACE [N-]=[N+]=N[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 307033724 UFSQLVKNXRBLSF-BGAHWBHHSA-N 191.143 -1.946 10 10 AACE [N-]=[N+]=N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O 45352933 UNPRDVHWNUYZCM-KCDKBNATSA-N 189.171 -1.222 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](O)[C@@H](N)[C@H]1O 306172178 JCUQJBSSINZGDU-FOJGRBBPSA-N 174.160 -1.911 10 10 AACE COC[C@@](O)(CN)C(=O)C(C)=O 1929241763 FNZUPKPGXVEVQW-ZETCQYMHSA-N 175.184 -1.519 10 10 AACE [N-]=[N+]=NCC[C@@H](O)[C@@H](O)C(=O)CO 210344057 IAZTXCSIEBCLSZ-INEUFUBQSA-N 189.171 -1.030 10 10 AACE O=C(CCO)C(=O)CCO 231378059 QFCZXVRGGJXBIO-UHFFFAOYSA-N 146.142 -1.111 10 10 AACE CC(=O)C(=O)[C@@](C)(O)COCCN 1929243851 OAUJLVZRMQRZRW-QMMMGPOBSA-N 189.211 -1.129 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@@H]1CCN1 1930823135 BKTYORUKOBYRPT-FSPLSTOPSA-N 157.169 -1.133 10 10 AACE [N-]=[N+]=N[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O 306974781 MRCUMXZQJPAAER-KKQCNMDGSA-N 175.144 -1.264 10 10 AACE CNC[C@H](O)C(=O)C(C)=O 2241973316 BJHJPRFKIHTLTR-YFKPBYRVSA-N 145.158 -1.275 10 10 AACE Nc1nnn(N=Nn2ccnn2)c1N 383545746 BDRDNKQORPKWIW-UHFFFAOYSA-N 194.162 -1.287 10 10 AACE O=C1C(=O)[C@H](O)[C@@H](CO)O[C@@H]1O 14438810 HWTWYYQIKNSYOA-SAMGZKJBSA-N 176.124 -2.805 10 10 AACE in-vitro [N-]=[N+]=N[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 196301051 DHFFHQUOZLQWBU-AIHAYLRMSA-N 175.144 -1.264 10 10 AACE NCCN(CCN)/[N+]([O-])=N/O 1633546 YNRCBOXEDICOIX-CLFYSBASSA-N 163.181 -1.528 10 10 AACE O=C1C(=O)[C@]2(O)C(=O)[C@@]12O 105239856 DVHRUQXEFQGOGC-WHFBIAKZSA-N 142.066 -2.817 10 10 AACE O=C1C[C@@](O)(CO)[C@@H](O)[C@H](O)C1=O 936069554 IDOATHBHHKGXKW-DSYKOEDSSA-N 190.151 -3.027 10 10 AACE in-vitro CC(=O)C(=O)[C@@H](O)C(O)O 213619578 VSUSEJHCCDOGPV-SCSAIBSYSA-N 148.114 -2.184 10 10 AACE [N-]=[N+]=NC[C@@H](O)[C@H](O)[C@@H](O)C(=O)O 238707504 OUCNGBTULLPUKM-FLRLBIABSA-N 191.143 -1.536 10 10 AACE [N-]=[N+]=NC[C@@H]1NC[C@H](O)[C@@H](O)[C@H]1O 307527864 JOGICCVWKIBBFF-OMMKOOBNSA-N 188.187 -1.649 10 10 AACE C[C@H](N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H](O)CO 238459450 DCPFWXKFKGOSGR-BXKVDMCESA-N 191.187 -1.240 10 10 AACE [N-]=[N+]=NC[C@]1(O)CO[C@@H](O)[C@@H]1O 238696773 BZJXONCQCJJQRP-LMVFSUKVSA-N 175.144 -1.263 10 10 AACE C[C@H](N=[N+]=[N-])[C@H](O)[C@@H](O)[C@H](O)CO 308047953 DCPFWXKFKGOSGR-FSIIMWSLSA-N 191.187 -1.240 10 10 AACE N=c1nnc(OC[C@@H](N)C2CC2)n[nH]1 2209553939 IIKMHTCUTUPHMN-RXMQYKEDSA-N 196.214 -1.205 10 10 AACE [N-]=[N+]=N[C@H]1C(=O)O[C@H](CO)[C@@H]1O 238656832 KDBDFSBANAUKET-JJYYJPOSSA-N 173.128 -1.056 10 10 AACE N[C@@H](C/[N+]([O-])=N/O)C(=O)O 2037547969 ZGNLFUXWZJGETL-YUSKDDKASA-N 149.106 -1.250 10 10 AACE OC[C@H](O)[C@@H](O)[C@@H](O)C=S 167535501 KDKMTIRSYIHSTB-VAYJURFESA-N 166.198 -1.939 10 10 AACE CC(=O)[C@H](O)[C@H](O)[C@@H](CO)N=[N+]=[N-] 238066493 JEMHDNTVRXYHHS-NGJCXOISSA-N 189.171 -1.032 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)C(=O)O[C@H]1CO 307546459 LZWSDKILCFJOBU-NUNKFHFFSA-N 173.128 -1.056 10 10 AACE O=C(C(=O)[C@@H]1CO1)[C@@H](O)CO 207666173 DGPZRHSOZMYUEP-IMJSIDKUSA-N 160.125 -2.123 10 10 AACE O=C1C[C@H](O)[C@@H](O)[C@@H](O)C1=O 238722605 SHFQRUVRUBHHRE-YKKSOZKNSA-N 160.125 -2.389 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@H]1CNCCO1 1883941090 UQYABQLGMJWLBP-SVRRBLITSA-N 187.195 -1.506 10 10 AACE C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CN=[N+]=[N-] 308048279 IUIKKQIZYUCYMC-FSIIMWSLSA-N 191.187 -1.240 10 10 AACE [N-]=[N+]=NCCN[C@H](CO)C(N)=O 130254163 MAXRGNATVPQMQN-SCSAIBSYSA-N 173.176 -1.268 10 10 AACE O=C1C(=O)[C@@H](O)C2=NCCN=C12 238707186 OLOTWFYLOAOZJI-YFKPBYRVSA-N 166.136 -1.605 10 10 AACE CN1CC[C@@H]1COc1nnc(=N)[nH]n1 1886356258 ZTUJQPOCPIJEKL-RXMQYKEDSA-N 196.214 -1.238 10 10 AACE [N-]=[N+]=N[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 59230637 DHFFHQUOZLQWBU-MGCNEYSASA-N 175.144 -1.264 10 10 AACE C[C@H]1NC(=O)C(=[N+]=[N-])C1=O 238464563 CFKXLNRGHOLEBW-UWTATZPHSA-N 139.114 -1.255 10 10 AACE O=C1CO[C@H](CO)[C@H](O)C1=O 104863139 TWCWUQMIUSOTJY-XINAWCOVSA-N 160.125 -2.123 10 10 AACE [N-]=[N+]=NC[C@@H]1[C@@H](CO)O[C@H](O)[C@@H]1O 38672233 JTDWBRISEWYXAL-KAZBKCHUSA-N 189.171 -1.017 10 10 AACE O=C1C(=O)[C@H](O)[C@H](CO)O[C@H]1O 158013853 HWTWYYQIKNSYOA-ZQVFRVBTSA-N 176.124 -2.805 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@H]1COCCN1 1954099864 HEVVWPBONBILMT-SVRRBLITSA-N 187.195 -1.506 10 10 AACE N=c1nnc(OC[C@H]2C[C@@H](N)C2)n[nH]1 2209561664 WZLGNCCEKAOSBL-SYDPRGILSA-N 196.214 -1.205 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1O 307173251 OLSZHCDYIJXVTE-TXICZTDVSA-N 175.144 -1.264 10 10 AACE N[C@H](/N=N\CC(=O)O)C(=O)O 100203879 WQMUMFPZBCPWQV-QVRJCHDNSA-N 161.117 -1.107 10 10 AACE COC(=O)C(=O)C(=O)C(=O)OC 137281191 PMNCXYZDPNUGPN-UHFFFAOYSA-N 174.108 -1.529 10 10 AACE N=c1nnc(OCCCCN)n[nH]1 2209173646 WKRRQXLPZIDVPH-UHFFFAOYSA-N 184.203 -1.203 10 10 AACE OC[C@H](O)[C@H](O)[C@H](O)C=S 166091060 KDKMTIRSYIHSTB-LMVFSUKVSA-N 166.198 -1.939 10 10 AACE O=C1C=c2ccc(=O)oc2=CC1=O 34349853 BDTYTCHUEIBJHC-UHFFFAOYSA-N 176.127 -1.647 10 10 AACE O=C1N[C@H]2c3nnnn3C[C@@H]2/C1=C/O 238610532 KLTFLUMPJDRIJG-LTBRTMGSSA-N 193.166 -1.084 10 10 AACE CC(=O)C(=O)c1nn[nH]n1 1951647588 HWXOBKFURNXCON-UHFFFAOYSA-N 140.102 -1.029 10 10 AACE CC(=O)C(=O)[C@H](O)[C@@H]1CCN1 1930823134 BKTYORUKOBYRPT-CAHLUQPWSA-N 157.169 -1.133 10 10 AACE CC(=O)C(=O)[C@H](O)[C@H](C)O 35287653 AIPDLMFOMKZWOH-WVZVXSGGSA-N 146.142 -1.114 10 10 AACE Cn1cnc2c1=CC(=O)C(=O)C=2 238528347 JIWDOBRUXSZSFD-UHFFFAOYSA-N 162.148 -1.867 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H]1O 238669809 OLSZHCDYIJXVTE-NEEWWZBLSA-N 175.144 -1.264 10 10 AACE O=C1C(=O)[C@@H]2NCCOCCN[C@@H]12 953101400 XQPVOACGCKQELD-PHDIDXHHSA-N 184.195 -1.915 10 10 AACE [N-]=[N+]=NC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O 306819032 FPNYNARZVKFPAC-KLVWXMOXSA-N 175.144 -1.264 10 10 AACE CC(=O)C(=O)[C@H](O)c1nnn(C)n1 1929224934 RNUTWOFIDUYJOU-YFKPBYRVSA-N 184.155 -1.598 10 10 AACE N=c1nnc(OCCO)n[nH]1 2208940405 RBFAHACLVAKFGY-UHFFFAOYSA-N 157.133 -1.950 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](CO)OC[C@H](N)[C@H]1O 306584705 RZTNESQOAWPRFS-UNTFVMJOSA-N 188.187 -1.255 10 10 AACE [N-]=[N+]=N[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O 307033727 UFSQLVKNXRBLSF-YHXGILANSA-N 191.143 -1.946 10 10 AACE OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=S 34741200 ABXYOVCSAGTJAC-BGPJRJDNSA-N 196.224 -2.578 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@@H](C)O 73160116 AIPDLMFOMKZWOH-WUJLRWPWSA-N 146.142 -1.114 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@H](CO)[C@H](O)[C@@H]1O 306379365 UNMCDIKFXREVHH-KAZBKCHUSA-N 188.187 -1.649 10 10 AACE [N-]=[N+]=NC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O 306819031 FPNYNARZVKFPAC-FCAWWPLPSA-N 175.144 -1.264 10 10 AACE C[C@@H](N)COc1nnc(=N)[nH]n1 2209011193 IZIMRMFIUYDEMO-GSVOUGTGSA-N 170.176 -1.595 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@@H](O)CO 164388891 JPNOFZPGVHGIAU-NJGYIYPDSA-N 162.141 -2.141 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](CO)OC(=O)[C@@H]1O 307546460 LZWSDKILCFJOBU-PZGQECOJSA-N 173.128 -1.056 10 10 AACE CC(=O)C(=O)Cn1cnnn1 1951542154 DUHFNHKPDASNID-UHFFFAOYSA-N 154.129 -1.169 10 10 AACE OC[C@H](O)[C@]1(O)O[C@@H](O)C(O)=C1O 307625363 SPZZDXUUHOGVKJ-ZWJIOHDDSA-N 194.139 -2.296 10 10 AACE CCOC(=O)C1=NN(C)C(=O)C1=O 144190293 KNFMAZVPVMXJCK-UHFFFAOYSA-N 184.151 -1.053 10 10 AACE N=c1nnc(OC[C@@H]2CCN2)n[nH]1 2209172946 MBVFFUGTMKTTRZ-BYPYZUCNSA-N 182.187 -1.580 10 10 AACE [N-]=[N+]=N[C@@H]1CO[C@H](CO)[C@H](O)[C@@H]1O 202534715 UNPRDVHWNUYZCM-KAZBKCHUSA-N 189.171 -1.222 10 10 AACE [N-]=[N+]=N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 60076053 WVWBURHISBVZHI-SKNVOMKLSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=N[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O 306811435 WVWBURHISBVZHI-TXICZTDVSA-N 175.144 -1.264 10 10 AACE O=CC(=O)C(=O)CCO 218181593 GBFAZHBQOBSKET-UHFFFAOYSA-N 130.099 -1.294 10 10 AACE COc1nnc(=N)[nH]n1 1879962824 HQIJXSLVBRHHCT-UHFFFAOYSA-N 127.107 -1.312 10 10 AACE N=c1nnc(NOCCN)n[nH]1 2209011831 WGABHUOWQQWORM-UHFFFAOYSA-N 171.164 -2.019 10 10 AACE [N-]=[N+]=N[C@H]1CN[C@H](CN)[C@@H](O)[C@@H]1O 34061034 CYJMXRJKISTVCM-JGWLITMVSA-N 187.203 -1.682 10 10 AACE [N-]=[N+]=NC[C@@H]1OC(=O)[C@@H](O)[C@H]1O 218448477 TVYMNCLFKDIJNE-HZLVTQRSSA-N 173.128 -1.056 10 10 AACE NC(N)N(N)/N=N/C1NN=NN1 307628330 STLOBDCGSGEQDP-DHZHZOJOSA-N 174.172 -2.511 10 10 AACE O=C1C(=O)[C@H](O)[C@H](CO)O[C@@H]1O 14438808 HWTWYYQIKNSYOA-VPGXFDHMSA-N 176.124 -2.805 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O 238724638 UNMCDIKFXREVHH-KVTDHHQDSA-N 188.187 -1.649 10 10 AACE [N-]=[N+]=NC[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 306387631 MEGCBJOTGBEPOC-AZGQCCRYSA-N 189.171 -1.222 10 10 AACE N[C@H]1C(=O)NC(=O)C(=O)C1=O 238637749 UXOXOUYNZNONDY-PVQJCKRUSA-N 156.097 -2.892 10 10 AACE C[C@@H]1C(=O)C(=O)[C@@H](C(=O)C(=O)O)C1=O 238437742 YGHCDEOEBUXLDN-HRFVKAFMSA-N 198.130 -1.387 10 10 AACE [N-]=[N+]=NC[C@@H]1OC(=O)[C@H](O)[C@@H]1O 238718430 TVYMNCLFKDIJNE-PZGQECOJSA-N 173.128 -1.056 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 139533333 SXQJFSPBUVMKMT-JGWLITMVSA-N 189.171 -1.222 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](O)O[C@H](CO)[C@H]1O 307633752 OLSZHCDYIJXVTE-LECHCGJUSA-N 175.144 -1.264 10 10 AACE OC[C@H](O)[C@H](O)[C@@H](O)C=S 167031945 KDKMTIRSYIHSTB-YUPRTTJUSA-N 166.198 -1.939 10 10 AACE O=C1C[C@H](O)[C@H](O)[C@@H](O)C1=O 205494694 SHFQRUVRUBHHRE-NVFHJIOMSA-N 160.125 -2.389 10 10 AACE [N-]=[N+]=NC[C@]1(O)CO[C@@H](O)[C@H]1O 306171046 BZJXONCQCJJQRP-WDCZJNDASA-N 175.144 -1.263 10 10 AACE C[C@@]1(COc2nnc(=N)[nH]n2)CCN1 2209556390 RTLGMZFCQSRFIF-ZETCQYMHSA-N 196.214 -1.190 10 10 AACE C[C@H](N=[N+]=[N-])[C@H](O)[C@H](O)[C@H](O)CO 308047951 DCPFWXKFKGOSGR-BGPJRJDNSA-N 191.187 -1.240 10 10 AACE [N-]=[N+]=N[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O 616591135 WVWBURHISBVZHI-RSJOWCBRSA-N 175.144 -1.264 10 10 AACE O=C1CO[C@H](CO)[C@@H](O)C1=O 100190405 TWCWUQMIUSOTJY-INEUFUBQSA-N 160.125 -2.123 10 10 AACE in-vitro OC[C@H](O)[C@]1(O)O[C@H](O)C(O)=C1O 307625364 SPZZDXUUHOGVKJ-ZZSFMQEBSA-N 194.139 -2.296 10 10 AACE Cn1c(=O)c#cn(CCNN=N)c1=O 885743240 GRGTXVLKODZRFJ-UHFFFAOYSA-N 195.182 -1.317 10 10 AACE [N-]=[N+]=N[C@H](C(=O)O)[C@@H](O)[C@H](O)CO 308048721 JFHYATXXEUGRCJ-UZBSEBFBSA-N 191.143 -1.536 10 10 AACE NC(N)N(N)N=N[C@@H]1N=NNN1 379296405 STLOBDCGSGEQDP-UHFFFAOYSA-N 174.172 -2.511 10 10 AACE O=C1CO[C@@H](CO)[C@H](O)C1=O 104863143 TWCWUQMIUSOTJY-NJGYIYPDSA-N 160.125 -2.123 10 10 AACE N[C@@H](C=S=O)C(=O)O 104582814 MUDDHGAXPVSEGI-REOHCLBHSA-N 135.144 -1.587 10 10 AACE [N-]=[N+]=NCC[C@@H](O)[C@H](O)C(=O)CO 139486316 IAZTXCSIEBCLSZ-XINAWCOVSA-N 189.171 -1.030 10 10 AACE CN1CC(=O)C(=O)[C@H]1CC(=O)O 238327712 AWEOEEAEMRTNGN-SCSAIBSYSA-N 171.152 -1.087 10 10 AACE CN(C)C1=NN(C)C(=O)C1=O 34751528 FMQKEBGYJUJBCG-UHFFFAOYSA-N 155.157 -1.097 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@H](C)O 101465182 AIPDLMFOMKZWOH-UCORVYFPSA-N 146.142 -1.114 10 10 AACE N=c1nnc(OC[C@H]2C[C@H](N)C2)n[nH]1 2209561666 WZLGNCCEKAOSBL-URHBZAFASA-N 196.214 -1.205 10 10 AACE CC(=O)C(=O)[C@H](O)[C@@H](C)O 73223025 AIPDLMFOMKZWOH-NQXXGFSBSA-N 146.142 -1.114 10 10 AACE [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 379340047 OUCNGBTULLPUKM-JJYYJPOSSA-N 191.143 -1.536 10 10 AACE N=[N+]=c1ccc(=[N+]=N)c(=[N+]=N)c1=[N+]=N 575329292 SSHMDTLGFRWCLC-UHFFFAOYSA-N 190.170 -2.878 10 10 AACE [N-]=[N+]=NC[C@]1(O)CO[C@H](O)[C@@H]1O 238716129 BZJXONCQCJJQRP-YUPRTTJUSA-N 175.144 -1.263 10 10 AACE CC(=O)C(=O)C(=O)C=O 39068311 KDLDWLXQVYMIBX-UHFFFAOYSA-N 128.083 -1.088 10 10 AACE CCOC(=O)C(=[N+]=N)C(N)=O 96320655 YLBPGSQHWNVMOY-UHFFFAOYSA-O 158.137 -1.285 10 10 AACE N=c1nnc(OCCNC2CC2)n[nH]1 2209558891 AUNUZYYACLETEM-UHFFFAOYSA-N 196.214 -1.190 10 10 AACE O=C1C(=O)C(=O)C(=O)C1=O 13429727 YVVXMBHAKNKELS-UHFFFAOYSA-N 140.050 -2.155 10 10 AACE CC(=O)C(=O)[C@H](O)CCN 1929188394 UBUVPVCBGGNDAR-RXMQYKEDSA-N 145.158 -1.146 10 10 AACE COC1=NN(C)C(=O)C1=O 34538523 TUYHSXGLRRBCBG-UHFFFAOYSA-N 142.114 -1.013 10 10 AACE [N-]=[N+]=NC[C@@H]1[C@H](CO)O[C@@H](O)[C@@H]1O 307026411 JTDWBRISEWYXAL-JGWLITMVSA-N 189.171 -1.017 10 10 AACE O=C1C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 238701243 CHBOOQANOWFPGB-MMPJQOAZSA-N 176.124 -3.418 10 10 AACE [N-]=[N+]=NCC(=O)NCC(N)=O 229008205 LIKPENRYUZCQJD-UHFFFAOYSA-N 157.133 -1.102 10 10 AACE [N-]=[N+]=N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O 306807561 MRCUMXZQJPAAER-KLVWXMOXSA-N 175.144 -1.264 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@@H]1COCCN1 1954099865 HEVVWPBONBILMT-XPUUQOCRSA-N 187.195 -1.506 10 10 AACE CS(C)(=O)=CC(N)=O 104643805 BZGGGBZUHGEROF-UHFFFAOYSA-N 135.188 -1.182 10 10 AACE N/N=N/C[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 307296290 OJKSYNAHTCTEKC-KCDKBNATSA-N 191.187 -2.206 10 10 AACE CC(=O)C(=O)C[C@H](O)CO 205181620 WLPHOQAEOJPJID-YFKPBYRVSA-N 146.142 -1.112 10 10 AACE N=[N+]=NCC(=O)NCC(=O)O 2333192025 OVCRSMNMXATEMB-UHFFFAOYSA-O 159.125 -1.262 10 10 AACE [N-]=[N+]=N[C@H]1[C@@H](O)O[C@H](CO)[C@H]1O 307303134 OLSZHCDYIJXVTE-AIHAYLRMSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](O)[C@@H]2O[C@H]2[C@@H]1O 306184867 QGAHAJFZQAQHLU-GSRZWBRNSA-N 187.155 -1.471 10 10 AACE N=[N+]=C(C(N)=O)C(N)=O 96294904 OABZLUVFFILKQR-UHFFFAOYSA-O 129.099 -2.363 10 10 AACE CC(=O)C(=O)[C@@]1(O)CCOC[C@H]1N 1929535802 SDFFNIUUROTVPI-HTRCEHHLSA-N 187.195 -1.377 10 10 AACE CO[C@H]1CN(C)C(=O)C(=O)C1=O 238357992 SHAXJOVYYDKEDS-BYPYZUCNSA-N 171.152 -1.388 10 10 AACE NCCc1c[nH]c2c1=CC(=O)C(=O)C=2 307442244 SMEINNSFZFMAFU-UHFFFAOYSA-N 190.202 -1.771 10 10 AACE [N-]=[N+]=NC[C@H](O)C(O)O 238694983 CGFYGHHQSHSJMC-REOHCLBHSA-N 133.107 -1.032 10 10 AACE CC(=O)C(=O)[C@H](O)CN 1929138207 ZDZHWPZKYLFSTO-SCSAIBSYSA-N 131.131 -1.536 10 10 AACE C[C@]1(COc2nnc(=N)[nH]n2)CCN1 2209556389 RTLGMZFCQSRFIF-SSDOTTSWSA-N 196.214 -1.190 10 10 AACE [N-]=[N+]=NC[C@@H](O)[C@@H](O)C(=O)CO 34332655 ZCGGIPDFVSQUQO-NQXXGFSBSA-N 175.144 -1.420 10 10 AACE O=C(C(=O)[C@H](O)CO)[C@@H]1CO1 207666087 DGPZRHSOZMYUEP-DMTCNVIQSA-N 160.125 -2.123 10 10 AACE Nn1nnc2c1[C@@H](O)C=C[C@H]2O 238604372 CRLNWAKTAINREZ-DMTCNVIQSA-N 168.156 -1.372 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@@H]1CNCCO1 1883929162 UQYABQLGMJWLBP-XPUUQOCRSA-N 187.195 -1.506 10 10 AACE O=C1C=c2cc(O)oc2=CC1=O 238724402 JTSLZYTZDFHHMW-UHFFFAOYSA-N 164.116 -1.302 10 10 AACE O=C1C(=O)[C@@H](O)[C@@H](CO)O[C@@H]1O 238661714 HWTWYYQIKNSYOA-KMYHCQSRSA-N 176.124 -2.805 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]21 306728110 BHVIQCZRNRVDTH-LBZQFPGXSA-N 187.155 -1.471 10 10 AACE O=C1O[C@@H](CO)C(=O)C1=O 219677507 LMIUBCUTSVEVSK-REOHCLBHSA-N 144.082 -1.958 10 10 AACE [N-]=[N+]=NC1[C@H](O)[C@H]2N=N[C@@H](C2O)[C@H]1O 306756601 RMJVDMJMCLNTLL-ZOIVDQHASA-N 199.170 -1.035 10 10 AACE [N-]=[N+]=N[C@@H]1C(=O)NC[C@@H](O)[C@@H]1N 238670167 YDGTUQGUQLWWFF-UZBSEBFBSA-N 171.160 -1.517 10 10 AACE [N-]=[N+]=NC[C@@H](O)C(O)O 238695408 CGFYGHHQSHSJMC-UWTATZPHSA-N 133.107 -1.032 10 10 AACE CC(=O)C(=O)[C@]1(O)CNCCOC1 1931909538 AAIYRZCAADSTQT-QMMMGPOBSA-N 187.195 -1.505 10 10 AACE N=NNCCn1c#[n+]nn1 885228554 UOALANLNYUPHII-UHFFFAOYSA-N 140.130 -1.786 10 10 AACE N=c1nnc(NN2CCC2)n[nH]1 2209011660 UANSMYCZTSBORH-UHFFFAOYSA-N 167.176 -1.288 10 10 AACE O=C1C(=O)[C@@H]2O[C@H]1[C@H](CO)[C@@H]2CO 307006004 FHVROSOXFHFSOF-ZBKCKJIOSA-N 186.163 -1.877 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@H]1CCN1 1930823137 BKTYORUKOBYRPT-VDTYLAMSSA-N 157.169 -1.133 10 10 AACE C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=S 307662929 WWPRMQSMBRFAPZ-FSIIMWSLSA-N 180.225 -1.550 10 10 AACE [N-]=[N+]=NC[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 218868572 MEGCBJOTGBEPOC-OMMKOOBNSA-N 189.171 -1.222 10 10 AACE [N-]=[N+]=NC[C@@H]1NCC(=O)NC1=O 306287559 ZHQGFYNIGSPZOM-VKHMYHEASA-N 169.144 -1.089 10 10 AACE CNC[C@@H](O)C(=O)C(C)=O 2241973315 BJHJPRFKIHTLTR-RXMQYKEDSA-N 145.158 -1.275 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 149301642 SXQJFSPBUVMKMT-ARQDHWQXSA-N 189.171 -1.222 10 10 AACE OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=S 167321626 ABXYOVCSAGTJAC-BXKVDMCESA-N 196.224 -2.578 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@H](CN)[C@H](O)[C@@H]1O 713815227 CYJMXRJKISTVCM-ARQDHWQXSA-N 187.203 -1.682 10 10 AACE O=C1C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O 306519075 CHBOOQANOWFPGB-GJPGBQJBSA-N 176.124 -3.418 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@H](CN)[C@@H](O)[C@H]1O 713815236 CYJMXRJKISTVCM-KAZBKCHUSA-N 187.203 -1.682 10 10 AACE O=C1C[C@H](O)C1=O 103159239 YNWBKXOSXCJJBO-REOHCLBHSA-N 100.073 -1.111 10 10 AACE C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CN=[N+]=[N-] 388379114 IUIKKQIZYUCYMC-DPYQTVNSSA-N 191.187 -1.240 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@H](CO)[C@H](O)[C@H]1O 616590563 SXQJFSPBUVMKMT-ZXXMMSQZSA-N 189.171 -1.222 10 10 AACE OC(O)[C@@]1(O)C=C[C@H](O)O1 238697056 LHALRXMMPHRPFC-NQXXGFSBSA-N 148.114 -2.110 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](N)C[C@@H](N)[C@H]1O 306310905 QURIICMPVLAWHQ-FPRJBGLDSA-N 187.203 -1.555 10 10 AACE [N-]=[N+]=NC[C@@]1(O)CNC[C@H]1O 1935262878 CNRPNZPDVOYZSI-UHNVWZDZSA-N 158.161 -1.008 10 10 AACE Nn1nnc2c1[C@H](O)C=C[C@@H]2O 238604297 CRLNWAKTAINREZ-IUYQGCFVSA-N 168.156 -1.372 10 10 AACE C[S@@](N)(=O)=CC[C@@H](N)C(=O)O 200767116 JTLBOCIRURPVQN-IOHHNLJHSA-N 180.229 -1.622 10 10 AACE CC(C)NC(=O)CNC(=O)C=[N+]=[N-] 104378485 DLWHWNWHEMTSMY-UHFFFAOYSA-N 184.199 -1.072 10 10 AACE N=c1nnc(OC[C@H]2CC[C@@H]2N)n[nH]1 2209555857 LHPPNIVQHXSNGY-UHNVWZDZSA-N 196.214 -1.205 10 10 AACE O=C1C(=O)[C@H]2O[C@H]1[C@H](CO)[C@H]2CO 306699863 FHVROSOXFHFSOF-FLMVNYLGSA-N 186.163 -1.877 10 10 AACE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=S 165674727 ABXYOVCSAGTJAC-FSIIMWSLSA-N 196.224 -2.578 10 10 AACE CC(=O)C(=O)[C@H](O)[C@@H]1COCCO1 1883673658 VFEJUCQBSLSLTA-POYBYMJQSA-N 188.179 -1.079 10 10 AACE CO[C@H]1C(=O)C(=O)[C@H]1O 238359851 JOJKVNWIEKZELO-NQXXGFSBSA-N 130.099 -1.486 10 10 AACE [N-]=[N+]=N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 306256782 WVWBURHISBVZHI-QMKXCQHVSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O 29399306 FPNYNARZVKFPAC-MBMOQRBOSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 306835809 SXQJFSPBUVMKMT-KCDKBNATSA-N 189.171 -1.222 10 10 AACE N=N/C(N)=C(\N)NN 306594861 DTWYUJWBYIOYBQ-UAKNUOFUSA-N 116.128 -1.475 10 10 AACE O=C1C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O 238718611 CHBOOQANOWFPGB-YCAKELIYSA-N 176.124 -3.418 10 10 AACE O=C1N[C@@H]2c3nnnn3C[C@H]2/C1=C\O 379523056 KLTFLUMPJDRIJG-IJOLYELPSA-N 193.166 -1.084 10 10 AACE CC(=O)C(=O)[C@@H](O)CCN 1929188395 UBUVPVCBGGNDAR-YFKPBYRVSA-N 145.158 -1.146 10 10 AACE C[C@@H](O)[C@@H](N=[N+]=[N-])[C@H](O)[C@H](O)CO 308087346 YBMARGCPBOUGNS-KVTDHHQDSA-N 191.187 -1.240 10 10 AACE CC(=O)C(=O)[C@H](O)C(O)O 28523457 VSUSEJHCCDOGPV-BYPYZUCNSA-N 148.114 -2.184 10 10 AACE N=c1nnc(OC[C@H](N)C2CC2)n[nH]1 2209553941 IIKMHTCUTUPHMN-YFKPBYRVSA-N 196.214 -1.205 10 10 AACE O=C(C(=O)[C@H](O)CO)[C@@H](O)CO 200103085 CCGOSJCOMBQFBP-ZXZARUISSA-N 178.140 -3.169 10 10 AACE C[C@H](N)CCOc1nnc(=N)[nH]n1 2209172973 MOJCWVPOAOFTKX-BYPYZUCNSA-N 184.203 -1.205 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](CO)O[C@@H](O)[C@@H]1O 307113768 RXYLVIBYJHHUBR-NRXMZTRTSA-N 175.144 -1.264 10 10 AACE C[C@H](O)C(=O)C(=O)[C@H](C)O 100038931 MLOYTUCDJQWVSY-IMJSIDKUSA-N 146.142 -1.114 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](N)C[C@@H](N)[C@H]1O 307410675 QURIICMPVLAWHQ-AIECOIEWSA-N 187.203 -1.555 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@H](O)O[C@H]1CO 307113771 RXYLVIBYJHHUBR-SKNVOMKLSA-N 175.144 -1.264 10 10 AACE CC(=O)C(=O)[C@]1(O)CN[C@H]1C 1880287653 PHDDTYJGYOTCCT-FSPLSTOPSA-N 157.169 -1.133 10 10 AACE O=C1C(=O)[C@H](O)C2=NCCN=C12 238719973 OLOTWFYLOAOZJI-RXMQYKEDSA-N 166.136 -1.605 10 10 AACE Nn1nnc2c1[C@H](O)C=C[C@H]2O 238604346 CRLNWAKTAINREZ-QWWZWVQMSA-N 168.156 -1.372 10 10 AACE C[C@@H](N=[N+]=[N-])[C@@H](O)[C@H](O)C(=O)CO 196576068 YVWKFALDNUGIMC-UYFOZJQFSA-N 189.171 -1.032 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@H](O)[C@H]1O[C@@H]1CO 379232976 HNDCDLIROQZXSV-FSIIMWSLSA-N 189.171 -1.222 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@@H]1CNCCO1 1883941091 UQYABQLGMJWLBP-XPUUQOCRSA-N 187.195 -1.506 10 10 AACE N[C@H](C/[N+]([O-])=N/O)C(=O)O 2037547968 ZGNLFUXWZJGETL-SGOSMCFMSA-N 149.106 -1.250 10 10 AACE O=C1C(=O)[C@H](O)[C@@H](O)C1=O 59229707 UUBWWQIMEJSBBR-JCYAYHJZSA-N 144.082 -2.571 10 10 AACE CC(=O)C(=O)COC(=O)CO 1923721088 CDMBEPWDUGRVIU-UHFFFAOYSA-N 160.125 -1.320 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)OC[C@@H](O)[C@@H]1O 238676136 IQTPJOSWVKOLFI-MGCNEYSASA-N 175.144 -1.264 10 10 AACE CN[C@@H](C)COc1nnc(=N)[nH]n1 2209172286 BFPCBOFENZCVOP-BYPYZUCNSA-N 184.203 -1.334 10 10 AACE CN1CC(=O)C(=O)C1=O 238327639 KSBBBSQUBKDEAV-UHFFFAOYSA-N 127.099 -1.403 10 10 AACE [N-]=[N+]=N[C@@H](C(=O)O)[C@@H](O)[C@H](O)CO 308069371 JFHYATXXEUGRCJ-JJYYJPOSSA-N 191.143 -1.536 10 10 AACE CN1C(=O)C(=CNN)C(=O)N(C)C1=O 17083505 QCMUVDWCZRNPFI-UHFFFAOYSA-N 198.182 -1.616 10 10 AACE N=NNCC(=O)NC(=O)C1=C=C=[C]N1 885206623 VKKFJVJCXRBUIU-UHFFFAOYSA-N 192.158 -1.277 10 10 AACE CC(=O)C(=O)C1(O)COC1 1929168462 UFEFSJMWSGEFFP-UHFFFAOYSA-N 144.126 -1.094 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](O)O[C@H]1C(=O)O 306349176 JJSSXOWHHXHCTN-JHPWVXFVSA-N 189.127 -1.172 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](C(=O)O)O[C@@H](O)[C@@H]1O 306349177 JJSSXOWHHXHCTN-VGVBAXRXSA-N 189.127 -1.172 10 10 AACE O=C(C(=O)[C@H]1CO1)[C@@H](O)CO 207666131 DGPZRHSOZMYUEP-IUYQGCFVSA-N 160.125 -2.123 10 10 AACE [N-]=[N+]=N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 59230643 DHFFHQUOZLQWBU-SQOUGZDYSA-N 175.144 -1.264 10 10 AACE CC(=O)C(=O)[C@@]1(O)CCOC[C@@H]1N 1929535803 SDFFNIUUROTVPI-POYBYMJQSA-N 187.195 -1.377 10 10 AACE [N-]=[N+]=N[C@@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O 218729089 UNPRDVHWNUYZCM-KVTDHHQDSA-N 189.171 -1.222 10 10 AACE [N-]=[N+]=N[C@H]1[C@@H](CO)OC[C@H](N)[C@H]1O 238638080 RZTNESQOAWPRFS-BGPJRJDNSA-N 188.187 -1.255 10 10 AACE CC(=O)C(=O)[C@](C)(O)COCCN 1929243850 OAUJLVZRMQRZRW-MRVPVSSYSA-N 189.211 -1.129 10 10 AACE O=C(C(=O)[C@@H](O)CO)C1CC1 207610216 QNSHQBHVJSPUDW-YFKPBYRVSA-N 158.153 -1.112 10 10 AACE [N-]=[N+]=N[C@H]1[C@@H](O)[C@@H](N)CO[C@H]1CO 306584701 RZTNESQOAWPRFS-AZGQCCRYSA-N 188.187 -1.255 10 10 AACE CC(=O)C(=O)[C@H](O)[C@H](C)N 1929199988 RUDDXIAJNYHSBI-WVZVXSGGSA-N 145.158 -1.147 10 10 AACE N=c1nnc(OCC2(N)CC2)n[nH]1 2209173124 OLXLQDVQDJCQOD-UHFFFAOYSA-N 182.187 -1.451 10 10 AACE N=c1nnc(NN2CCOCC2)n[nH]1 2209556072 NQNDSCHJDMKVKL-UHFFFAOYSA-N 197.202 -1.662 10 10 AACE O=CC(=O)C(=O)C=O 34156538 OURVMEXCDVXLPR-UHFFFAOYSA-N 114.056 -1.478 10 10 AACE N[C@@H]1N=CCC(=O)C1=O 104653373 CECMVMIHQKWEPG-RXMQYKEDSA-N 126.115 -1.116 10 10 AACE O=C(C(=O)[C@@H](O)CO)[C@@H](O)CO 200103113 CCGOSJCOMBQFBP-IMJSIDKUSA-N 178.140 -3.169 10 10 AACE CS(C)(=O)=C(C(N)=O)C(N)=O 307132353 HPIJJVBSEMFCEI-UHFFFAOYSA-N 178.213 -2.327 10 10 AACE [N-]=[N+]=NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 136723394 DVNILBJZYYQOMN-KVTDHHQDSA-N 188.187 -1.649 10 10 AACE CC(=O)C(=O)[C@H](O)[C@@H]1CNCCO1 1883941089 UQYABQLGMJWLBP-POYBYMJQSA-N 187.195 -1.506 10 10 AACE N=c1nnc(OC[C@@H]2C=CCN2)n[nH]1 2209554439 ORWDXFSQEXEYIB-YFKPBYRVSA-N 194.198 -1.414 10 10 AACE O=C1C(=O)[C@@H](O)[C@@H](O)C1=O 59229702 UUBWWQIMEJSBBR-XIXRPRMCSA-N 144.082 -2.571 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@H](O)[C@H]1O[C@H]1CO 379232975 HNDCDLIROQZXSV-BXKVDMCESA-N 189.171 -1.222 10 10 AACE CN1CC[C@H]1COc1nnc(=N)[nH]n1 1886356259 ZTUJQPOCPIJEKL-YFKPBYRVSA-N 196.214 -1.238 10 10 AACE N=c1nnc(OCCCO)n[nH]1 2209011026 FSJRZPCRQRVFHI-UHFFFAOYSA-N 171.160 -1.560 10 10 AACE CO[C@@H]1O[C@H](CO)C(=O)C(=O)[C@@H]1O 306197136 WZFUUZVOUAYAQS-QXGXAUQUSA-N 190.151 -2.151 10 10 AACE OC[C@H](O)[C@@H](O)[C@H](O)C=S 166091304 KDKMTIRSYIHSTB-VPENINKCSA-N 166.198 -1.939 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@@H](O)[C@H](O)C(=O)O 388981474 OUCNGBTULLPUKM-NUNKFHFFSA-N 191.143 -1.536 10 10 AACE [N-]=[N+]=NC[C@@H]1[C@@H](CO)O[C@@H](O)[C@@H]1O 38672235 JTDWBRISEWYXAL-KVTDHHQDSA-N 189.171 -1.017 10 10 AACE CC(=O)C(=O)[C@]1(O)CCNC1 1929165000 IFHBDQDEEIMWBZ-ZETCQYMHSA-N 157.169 -1.131 10 10 AACE N=c1nnc(OC[C@H]2CCCN2)n[nH]1 2209554100 JPPCNIOJBTUUAQ-RXMQYKEDSA-N 196.214 -1.190 10 10 AACE CC(=O)C(=O)[C@H](O)C1(N)CC1 1934403479 JXHUJECBSXKMIR-LURJTMIESA-N 157.169 -1.003 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@@H](C)N 1929199987 RUDDXIAJNYHSBI-WUJLRWPWSA-N 145.158 -1.147 10 10 AACE NC(=O)c1cc(C(N)=O)c(O)nc1O 238603852 QKNQKGHIFUYXKB-UHFFFAOYSA-N 197.150 -1.309 10 10 AACE C[C@@H]1OCC(=O)C(=O)[C@H]1O 238409341 ZNVPDAPIKJFTLK-UCORVYFPSA-N 144.126 -1.096 10 10 AACE [N-]=[N+]=NC[C@]1(O)CO[C@H](O)[C@H]1O 306171048 BZJXONCQCJJQRP-WISUUJSJSA-N 175.144 -1.263 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@H](O)[C@@H](N)[C@H]1O 306172177 JCUQJBSSINZGDU-BGAHWBHHSA-N 174.160 -1.911 10 10 AACE O=C1C(=O)[C@H](O)O[C@H](CO)[C@@H]1O 158013536 HWTWYYQIKNSYOA-FYRZXUJBSA-N 176.124 -2.805 10 10 AACE [N-]=[N+]=NC[C@@H](O)[C@H](O)[C@@H](O)CO 238711068 ZYIOBOVNJFAAOK-WISUUJSJSA-N 177.160 -1.628 10 10 AACE CC(=O)C(=O)[C@H](O)[C@H]1COCCO1 1883673657 VFEJUCQBSLSLTA-HTRCEHHLSA-N 188.179 -1.079 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@@H](O)[C@H]1O[C@@H]1CO 395005306 HNDCDLIROQZXSV-KCDKBNATSA-N 189.171 -1.222 10 10 AACE COCCOc1nnc(=N)[nH]n1 2209011980 YCBNKWUJEDLYMW-UHFFFAOYSA-N 171.160 -1.296 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](O)[C@@H]2O[C@@H]2[C@@H]1O 306184869 QGAHAJFZQAQHLU-LBZQFPGXSA-N 187.155 -1.471 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@H](O)[C@@H](O)CO 145017137 ZYIOBOVNJFAAOK-YUPRTTJUSA-N 177.160 -1.628 10 10 AACE O=C1C[C@H](O)[C@H](O)[C@H](O)C1=O 100617522 SHFQRUVRUBHHRE-KNCIQQCDSA-N 160.125 -2.389 10 10 AACE [N-]=[N+]=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O 198955992 UNPRDVHWNUYZCM-SLPGGIOYSA-N 189.171 -1.222 10 10 AACE N[C@H]1C[C@@H](N)C(=O)C(=O)[C@H]1O 306795121 UFKQRTHUCIYKPO-NUNKFHFFSA-N 158.157 -2.456 10 10 AACE [N-]=[N+]=NC1[C@@H](O)[C@H]2N=N[C@@H](C2O)[C@@H]1O 238649621 RMJVDMJMCLNTLL-DXGJGLGGSA-N 199.170 -1.035 10 10 AACE [N-]=[N+]=NC[C@@H]1[C@H](CO)O[C@H](O)[C@@H]1O 222710466 JTDWBRISEWYXAL-MOJAZDJTSA-N 189.171 -1.017 10 10 AACE N=c1nnc(Nn2cnnc2)n[nH]1 2209172367 CLRUQNIEIUORJO-UHFFFAOYSA-N 179.147 -1.854 10 10 AACE N=c1nnc(OC[C@H]2CCNC2)n[nH]1 2209554740 SRFVXCVBQGVIRC-YFKPBYRVSA-N 196.214 -1.333 10 10 AACE [N-]=[N+]=NC([C@@H](O)CO)[C@@H](O)CO 38251346 LSAUIASHWIIGJI-IMJSIDKUSA-N 177.160 -1.628 10 10 AACE C[C@@H](CN)COc1nnc(=N)[nH]n1 2209173682 WTZKJWTXPJRDEX-BYPYZUCNSA-N 184.203 -1.347 10 10 AACE CC(=O)C(=O)C1(O)COCCOC1 1929204025 AFGGMQRARQJCCC-UHFFFAOYSA-N 188.179 -1.078 10 10 AACE CCOC[C@](O)(CN)C(=O)C(C)=O 1929245256 AEJBBMFHERNWJK-MRVPVSSYSA-N 189.211 -1.129 10 10 AACE C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=S 111468690 WWPRMQSMBRFAPZ-BGPJRJDNSA-N 180.225 -1.550 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](N)C[C@@H](N)[C@H]1O 306310903 QURIICMPVLAWHQ-DGPNFKTASA-N 187.203 -1.555 10 10 AACE N=c1nnc(OC[C@H]2CCNC2)n[nH]1 2209556452 SRFVXCVBQGVIRC-YFKPBYRVSA-N 196.214 -1.333 10 10 AACE [N-]=[N+]=NC[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 306387632 MEGCBJOTGBEPOC-BXKVDMCESA-N 189.171 -1.222 10 10 AACE CC[C@H](N)COc1nnc(=N)[nH]n1 2209173786 YFWBVXHDZYAAAP-BYPYZUCNSA-N 184.203 -1.205 10 10 AACE [N-]=[N+]=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 38338575 DHFFHQUOZLQWBU-TXICZTDVSA-N 175.144 -1.264 10 10 AACE O=C1C(=O)[C@@]2(O)C(=O)[C@]12O 105239853 DVHRUQXEFQGOGC-RFZPGFLSSA-N 142.066 -2.817 10 10 AACE O=C(C(=O)[C@H]1CO1)[C@H](O)CO 207666046 DGPZRHSOZMYUEP-QWWZWVQMSA-N 160.125 -2.123 10 10 AACE C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](O)C(=O)CO 238459047 YVWKFALDNUGIMC-LFRDXLMFSA-N 189.171 -1.032 10 10 AACE [N-]=[N+]=C1N=CN=C1C(N)=O 83317813 IKZLMSPFYNDYIL-UHFFFAOYSA-N 137.102 -1.417 10 10 AACE O=C(CO)C(=O)CO 34582269 GJCZUCLKDGABDS-UHFFFAOYSA-N 118.088 -1.891 10 10 AACE [N-]=[N+]=N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O 60076055 WVWBURHISBVZHI-SQOUGZDYSA-N 175.144 -1.264 10 10 AACE O=C1C[C@@H](O)C1=O 98083550 YNWBKXOSXCJJBO-UWTATZPHSA-N 100.073 -1.111 10 10 AACE CC(=O)C(=O)[C@@]1(O)COC[C@@H]1N 1930134118 JTJOPOXBTOGQSB-CAHLUQPWSA-N 173.168 -1.767 10 10 AACE [N-]=[N+]=N[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O 616591139 WVWBURHISBVZHI-STGXQOJASA-N 175.144 -1.264 10 10 AACE N[C@@H]1C[C@@H](N)[C@@H](O)C(=O)C1=O 238655840 UFKQRTHUCIYKPO-BXXZVTAOSA-N 158.157 -2.456 10 10 AACE CCOC[C@@](O)(CN)C(=O)C(C)=O 1929245257 AEJBBMFHERNWJK-QMMMGPOBSA-N 189.211 -1.129 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@@H]1COCCO1 1883673660 VFEJUCQBSLSLTA-XPUUQOCRSA-N 188.179 -1.079 10 10 AACE [N-]=[N+]=N[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 307033725 UFSQLVKNXRBLSF-BPIYWVGCSA-N 191.143 -1.946 10 10 AACE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=S 115847491 WWPRMQSMBRFAPZ-BXKVDMCESA-N 180.225 -1.550 10 10 AACE O=C1COC(=O)C1=O 38864191 YFCAPEGQZXEKKG-UHFFFAOYSA-N 114.056 -1.319 10 10 AACE CO[C@@H]1OCC(=O)C(=O)[C@H]1O 100208161 NZNBGXISUFYFSF-PHDIDXHHSA-N 160.125 -1.512 10 10 AACE [N-]=[N+]=NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 306835808 SXQJFSPBUVMKMT-FSIIMWSLSA-N 189.171 -1.222 10 10 AACE [N-]=[N+]=N[C@@H]1CO[C@H](CO)[C@H](O)[C@H]1O 307043231 UNPRDVHWNUYZCM-ZXXMMSQZSA-N 189.171 -1.222 10 10 AACE O=C1C=c2cc[nH]c2=CC1=O 1530228 IGGVVGHJSQSLFO-UHFFFAOYSA-N 147.133 -1.273 10 10 AACE endogenous,in-man CC(=O)C(=O)[C@]1(O)CC[C@H]1N 1953271037 VWMRLWHNLOFIJP-VDTYLAMSSA-N 157.169 -1.003 10 10 AACE CC(=O)C(=O)[C@H](O)[C@H]1COCCN1 1954099862 HEVVWPBONBILMT-HTRCEHHLSA-N 187.195 -1.506 10 10 AACE CN(C)N=N[C@@H]1NCN[C@H]1C(N)=O 585664069 KORWPRTWTVJBFE-NJGYIYPDSA-N 186.219 -1.755 10 10 AACE C[C@@H](O)C(=O)C(=O)CO 95923563 JGOHUOVWQKZOHS-GSVOUGTGSA-N 132.115 -1.502 10 10 AACE CNC[C@H](C)COc1nnc(=N)[nH]n1 2209561335 VDXBIZYFPBAJDV-YFKPBYRVSA-N 198.230 -1.087 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@H](CO)[C@@H]1O 238724645 VSXKZXFGPODXOQ-UOWFLXDJSA-N 158.161 -1.010 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@H](CO)[C@H](O)[C@H]1O 306379366 UNMCDIKFXREVHH-ZXXMMSQZSA-N 188.187 -1.649 10 10 AACE [N-]=[N+]=NC[C@@]1(O)CO[C@H](O)[C@@H]1O 238716191 BZJXONCQCJJQRP-VAYJURFESA-N 175.144 -1.263 10 10 AACE NC(=O)N/C=C1/C=NNC1=O 238564121 QDXMPOLEYAVLBI-IWQZZHSRSA-N 154.129 -1.346 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@@H](O)[C@H](O)CO 145017346 ZYIOBOVNJFAAOK-VPENINKCSA-N 177.160 -1.628 10 10 AACE CO[C@H](CN)[C@@H](O)C(=O)C(C)=O 1893645785 YOZJUBBOHSONRN-IYSWYEEDSA-N 175.184 -1.521 10 10 AACE CC(=O)C(=O)[C@@]1(O)CC[C@H]1N 1953271036 VWMRLWHNLOFIJP-IYSWYEEDSA-N 157.169 -1.003 10 10 AACE NNC=C1C(=O)NC(=S)NC1=O 82151689 UTYALMREDMLJOC-UHFFFAOYSA-N 186.196 -2.136 10 10 AACE N/N=N/C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 307076083 OJKSYNAHTCTEKC-SLPGGIOYSA-N 191.187 -2.206 10 10 AACE C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H](O)CO 238410176 DCPFWXKFKGOSGR-VANKVMQKSA-N 191.187 -1.240 10 10 AACE N=[N+]=C1C=NC(=O)NC1=O 95908422 NXSALULDHSFOSA-UHFFFAOYSA-O 139.094 -1.013 10 10 AACE [N-]=[N+]=NC[C@H]1NCC(=O)NC1=O 306287558 ZHQGFYNIGSPZOM-GSVOUGTGSA-N 169.144 -1.089 10 10 AACE CN1CC(=O)C(=O)[C@@H]1CC(=O)O 238327703 AWEOEEAEMRTNGN-BYPYZUCNSA-N 171.152 -1.087 10 10 AACE O=C1C(=O)C(=O)C1=O 169502745 KDAVZOLBYGNLGF-UHFFFAOYSA-N 112.040 -1.724 10 10 AACE O=C1C(=O)[C@H](O)[C@@H](CO)O[C@H]1O 14438806 HWTWYYQIKNSYOA-ULKCASBJSA-N 176.124 -2.805 10 10 AACE in-vitro N=c1nnc(OCCCN)n[nH]1 2209011427 NXDHRPDIXOPLEH-UHFFFAOYSA-N 170.176 -1.593 10 10 AACE NC=C1C(=O)NC(=S)NC1=O 33846201 JESGXIMAVOCUGQ-UHFFFAOYSA-N 171.181 -1.640 10 10 AACE [N-]=[N+]=NC([C@H](O)CO)[C@H](O)CO 220697746 LSAUIASHWIIGJI-QWWZWVQMSA-N 177.160 -1.628 10 10 AACE C[C@@H]1C(=O)C(=O)[C@H](C(=O)C(=O)O)C1=O 238437448 YGHCDEOEBUXLDN-STHAYSLISA-N 198.130 -1.387 10 10 AACE COCC(=O)C(=O)C(=O)OC 38879723 BBOJENIDUPYGBA-UHFFFAOYSA-N 160.125 -1.056 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O 306172180 JCUQJBSSINZGDU-HSTXELELSA-N 174.160 -1.911 10 10 AACE C[C@H]1C(=O)C(=O)[C@H](C(=O)C(=O)O)C1=O 238393613 YGHCDEOEBUXLDN-PWNYCUMCSA-N 198.130 -1.387 10 10 AACE CC(=O)C(=O)[C@@](O)(CN)CF 2241278672 BAKNFIJHOJMPQE-LURJTMIESA-N 163.148 -1.196 10 10 AACE [N-]=[N+]=NC[C@]1(O)CNC[C@H]1O 1935262667 CNRPNZPDVOYZSI-RFZPGFLSSA-N 158.161 -1.008 10 10 AACE [N-]=[N+]=N[C@@H]1C(=O)NC[C@@H](O)[C@H]1N 306494570 YDGTUQGUQLWWFF-JJYYJPOSSA-N 171.160 -1.517 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O[C@H]12 307058321 BHVIQCZRNRVDTH-MGNGNCFRSA-N 187.155 -1.471 10 10 AACE N=c1nnc(OCC2CC(N)C2)n[nH]1 2209561665 WZLGNCCEKAOSBL-UHFFFAOYSA-N 196.214 -1.205 10 10 AACE CC(=O)C(=O)C1(O)CS(=O)(=O)C1 1929193151 MGEIHJULUHWTNP-UHFFFAOYSA-N 192.192 -1.696 10 10 AACE [N-]=[N+]=NC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 238655297 DVNILBJZYYQOMN-SLPGGIOYSA-N 188.187 -1.649 10 10 AACE O=C(CO)C(=O)[C@H](O)CO 199048148 ZGAWPUBLHOZZRK-GSVOUGTGSA-N 148.114 -2.530 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@H]1COCCO1 1883673659 VFEJUCQBSLSLTA-SVRRBLITSA-N 188.179 -1.079 10 10 AACE O=C1N[C@@H]2c3nnnn3C[C@H]2/C1=C/O 238609677 KLTFLUMPJDRIJG-JACXUXOOSA-N 193.166 -1.084 10 10 AACE CC(=O)C(=O)[C@H](O)[C@@H](C)N 1929199985 RUDDXIAJNYHSBI-NQXXGFSBSA-N 145.158 -1.147 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 83301318 SXQJFSPBUVMKMT-KVTDHHQDSA-N 189.171 -1.222 10 10 AACE CC(=O)C(=O)[C@@](C)(O)CN 1929184683 GKMLVNOJYWPUSI-LURJTMIESA-N 145.158 -1.146 10 10 AACE CC(=O)C(=O)Cn1c(=O)ncn1C 306446106 UPVKBQMZUKEYEF-UHFFFAOYSA-N 183.167 -1.260 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](O)[C@@H]2O[C@H]2[C@H]1O 306184871 QGAHAJFZQAQHLU-MDXCVNMBSA-N 187.155 -1.471 10 10 AACE [N-]=[N+]=N[C@H](C(=O)O)[C@H](O)[C@@H](O)CO 238710989 JFHYATXXEUGRCJ-YVZJFKFKSA-N 191.143 -1.536 10 10 AACE [N-]=[N+]=N[C@@H]1C(=O)O[C@H](CO)[C@@H]1O 137792487 KDBDFSBANAUKET-UZBSEBFBSA-N 173.128 -1.056 10 10 AACE O=C1N[C@H]2c3nnnn3C[C@H]2/C1=C/O 238609652 KLTFLUMPJDRIJG-RSQPIWNUSA-N 193.166 -1.084 10 10 AACE N[C@H]1C[C@@H](N)C(=O)C(=O)[C@@H]1O 238649170 UFKQRTHUCIYKPO-PZGQECOJSA-N 158.157 -2.456 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@H](O)[C@@H](O)C(=O)O 238681672 OUCNGBTULLPUKM-YVZJFKFKSA-N 191.143 -1.536 10 10 AACE [N-]=[N+]=N[C@H]1CO[C@H](O)[C@@H](O)[C@@H]1O 238716174 MRCUMXZQJPAAER-QTBDOELSSA-N 175.144 -1.264 10 10 AACE NC(=O)N1NC(=O)CC1=O 238577644 UTDLXQRGOJJYRB-UHFFFAOYSA-N 143.102 -1.671 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1O 307062798 OLSZHCDYIJXVTE-KKQCNMDGSA-N 175.144 -1.264 10 10 AACE N=c1nnc(OC[C@@H]2C[C@@H]2N)n[nH]1 2209172691 IJZLZCYYNCEJFL-IMJSIDKUSA-N 182.187 -1.595 10 10 AACE [N-]=[N+]=N[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O 60076052 WVWBURHISBVZHI-MGCNEYSASA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=NC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O 306819033 FPNYNARZVKFPAC-RSJOWCBRSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=NCC[C@H](O)[C@H](O)C(=O)CO 210343990 IAZTXCSIEBCLSZ-NJGYIYPDSA-N 189.171 -1.030 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@@H](O)[C@H]1O 307554096 RXYLVIBYJHHUBR-SQOUGZDYSA-N 175.144 -1.264 10 10 AACE C[C@H](O)[C@H](N=[N+]=[N-])[C@H](O)[C@H](O)CO 388445048 YBMARGCPBOUGNS-BGPJRJDNSA-N 191.187 -1.240 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@@H](O)C(=O)CO 136904363 ZCGGIPDFVSQUQO-WVZVXSGGSA-N 175.144 -1.420 10 10 AACE CC(=O)C(=O)[C@H](O)[C@@H](O)CO 164388760 JPNOFZPGVHGIAU-UJURSFKZSA-N 162.141 -2.141 10 10 AACE [N-]=[N+]=N[C@H](C(=O)O)[C@@H](O)[C@@H](O)CO 238713305 JFHYATXXEUGRCJ-HZLVTQRSSA-N 191.143 -1.536 10 10 AACE [N-]=[N+]=N[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O 687756621 MRCUMXZQJPAAER-FCAWWPLPSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](CO)OC(=O)[C@@H]1O 238656856 LZWSDKILCFJOBU-BXXZVTAOSA-N 173.128 -1.056 10 10 AACE C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CN=[N+]=[N-] 308048277 IUIKKQIZYUCYMC-BGPJRJDNSA-N 191.187 -1.240 10 10 AACE C[C@@H](N)CCOc1nnc(=N)[nH]n1 2209172974 MOJCWVPOAOFTKX-SCSAIBSYSA-N 184.203 -1.205 10 10 AACE [N-]=[N+]=N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O 3791077 UNMCDIKFXREVHH-SLPGGIOYSA-N 188.187 -1.649 10 10 AACE [N-]=[N+]=NCCN[C@@H](CO)C(N)=O 130253943 MAXRGNATVPQMQN-BYPYZUCNSA-N 173.176 -1.268 10 10 AACE N=c1nnc(OCCC2(N)CC2)n[nH]1 2209555563 GTBHHNXABWGKOX-UHFFFAOYSA-N 196.214 -1.061 10 10 AACE [N-]=[N+]=N[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O 306662857 USWHDCIUDCYOGR-VFUOTHLCSA-N 189.171 -1.487 10 10 AACE CO[C@@H](CN)[C@H](O)C(=O)C(C)=O 1893645784 YOZJUBBOHSONRN-FSPLSTOPSA-N 175.184 -1.521 10 10 AACE N=[N+]=N[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 2037814200 ITCZIUAYOYISIB-KKQCNMDGSA-N 176.152 -2.024 10 10 AACE CO[C@@H]1O[C@@H](CO)C(=O)C(=O)[C@@H]1O 306197134 WZFUUZVOUAYAQS-DKPVMLCSSA-N 190.151 -2.151 10 10 AACE CNCCCOc1nnc(=N)[nH]n1 2209173175 OYFHXMXVGCBJDO-UHFFFAOYSA-N 184.203 -1.333 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O 29399303 FPNYNARZVKFPAC-SQOUGZDYSA-N 175.144 -1.264 10 10 AACE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=S 102236889 ABXYOVCSAGTJAC-KVTDHHQDSA-N 196.224 -2.578 10 10 AACE N[C@H](N=NCC(=O)O)C(=O)O 382641081 WQMUMFPZBCPWQV-GSVOUGTGSA-N 161.117 -1.107 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@H](O)[C@@H]1O[C@H]1CO 379232977 HNDCDLIROQZXSV-OMMKOOBNSA-N 189.171 -1.222 10 10 AACE CNC1(COc2nnc(=N)[nH]n2)CC1 2209555980 MTAAALPLKANRRX-UHFFFAOYSA-N 196.214 -1.190 10 10 AACE [N-]=[N+]=N[C@@H]1C(=O)O[C@@H](CO)[C@@H]1O 196235389 KDBDFSBANAUKET-HZLVTQRSSA-N 173.128 -1.056 10 10 AACE C[C@H](N=[N+]=[N-])[C@H](O)[C@H](O)C(=O)CO 196576034 YVWKFALDNUGIMC-ZXEDONINSA-N 189.171 -1.032 10 10 AACE CC(=O)N1CC(=O)C(=O)C1 105728538 WJEATTDHLHTRLL-UHFFFAOYSA-N 141.126 -1.013 10 10 AACE N=c1nnc(NOC2CNC2)n[nH]1 2209173783 YFNFAYSAXWFILD-UHFFFAOYSA-N 183.175 -2.006 10 10 AACE [N-]=[N+]=N[C@H]1[C@@H](O)[C@H](N)[C@@H](O)[C@@H]1O 307208071 JCUQJBSSINZGDU-QPSGYRTRSA-N 174.160 -1.911 10 10 AACE N[C@@H](N=NCC(=O)O)C(=O)O 382641082 WQMUMFPZBCPWQV-VKHMYHEASA-N 161.117 -1.107 10 10 AACE O=C1C(=O)[C@@H](O)[C@H](O)[C@@H](O)C1=O 117489812 OCDBCIPWGNDKJQ-FFEAPLRNSA-N 174.108 -3.210 10 10 AACE CC(=O)C(=O)[C@@]1(O)COC[C@H]1N 1930134120 JTJOPOXBTOGQSB-IYSWYEEDSA-N 173.168 -1.767 10 10 AACE CC(=O)C(=O)[C@@H](O)C1(N)CC1 1934403480 JXHUJECBSXKMIR-ZCFIWIBFSA-N 157.169 -1.003 10 10 AACE O=C1NNC(=S)NN1 33487769 ZAVALQPJPYQJHP-UHFFFAOYSA-N 132.148 -1.407 10 10 AACE N=c1nnc(OC[C@@H]2CCCN2)n[nH]1 2209555757 JPPCNIOJBTUUAQ-YFKPBYRVSA-N 196.214 -1.190 10 10 AACE CC(=O)C(=O)[C@@H](O)C1CNC1 1929167360 IBRYYTSOKFMLGN-ZETCQYMHSA-N 157.169 -1.275 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@@H](O)[C@@H](O)C(=O)O 238681303 OUCNGBTULLPUKM-PZGQECOJSA-N 191.143 -1.536 10 10 AACE C[C@H](N=[N+]=[N-])[C@H](O)[C@@H](O)C(=O)CO 238459429 YVWKFALDNUGIMC-FUTKDDECSA-N 189.171 -1.032 10 10 AACE CN(C)N=N[C@H]1NCN[C@H]1C(N)=O 585664070 KORWPRTWTVJBFE-UJURSFKZSA-N 186.219 -1.755 10 10 AACE O=C1CO[C@@H](CO)[C@@H](O)C1=O 104863150 TWCWUQMIUSOTJY-UJURSFKZSA-N 160.125 -2.123 10 10 AACE [N-]=[N+]=N[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 198550632 DHFFHQUOZLQWBU-MBMOQRBOSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=NC[C@@H]1NC[C@H](O)[C@H](O)[C@@H]1O 207674915 JOGICCVWKIBBFF-AZGQCCRYSA-N 188.187 -1.649 10 10 AACE [N-]=[N+]=N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O 307503172 WVWBURHISBVZHI-AIHAYLRMSA-N 175.144 -1.264 10 10 AACE CCn1nnnc1[C@H](O)C(=O)C(C)=O 1892655514 OCHGOEBOMIACIB-ZCFIWIBFSA-N 198.182 -1.116 10 10 AACE N=c1nnc(OC[C@@H](N)CO)n[nH]1 2209172786 JQSNQYAWRMRLOK-VKHMYHEASA-N 186.175 -2.622 10 10 AACE CN(C)C=C1C(=O)NC(=S)NC1=O 238325215 MGBXJSQEAHCKES-UHFFFAOYSA-N 199.235 -1.037 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@@H](O)[C@@H](O)CO 145017540 ZYIOBOVNJFAAOK-VAYJURFESA-N 177.160 -1.628 10 10 AACE C[C@H](N=[N+]=[N-])[C@@H](O)[C@H](O)C(=O)CO 196576056 YVWKFALDNUGIMC-OTWZMJIISA-N 189.171 -1.032 10 10 AACE O=C1CC(=O)N(c2nn[nH]n2)N1 222843215 SKQGGMAFKLIERD-UHFFFAOYSA-N 168.116 -2.032 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](CO)OC[C@@H](N)[C@H]1O 306584702 RZTNESQOAWPRFS-JGWLITMVSA-N 188.187 -1.255 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](N)[C@H](O)[C@@H]1O 306172181 JCUQJBSSINZGDU-PSHXCJJASA-N 174.160 -1.911 10 10 AACE OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=S 307929518 ABXYOVCSAGTJAC-OMMKOOBNSA-N 196.224 -2.578 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@H]1O 306584560 QGAHAJFZQAQHLU-NTNHSIQDSA-N 187.155 -1.471 10 10 AACE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=S 144175592 ABXYOVCSAGTJAC-DPYQTVNSSA-N 196.224 -2.578 10 10 AACE CO[C@@H]1C(=O)C(=O)[C@H]1O 238391756 JOJKVNWIEKZELO-WUJLRWPWSA-N 130.099 -1.486 10 10 AACE [N-]=[N+]=NC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O 218448543 TVYMNCLFKDIJNE-NUNKFHFFSA-N 173.128 -1.056 10 10 AACE CCn1nnnc1[C@@H](O)C(=O)C(C)=O 1892655513 OCHGOEBOMIACIB-LURJTMIESA-N 198.182 -1.116 10 10 AACE [N-]=[N+]=N[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 306169413 DHFFHQUOZLQWBU-KKQCNMDGSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 306447421 DVNILBJZYYQOMN-KCDKBNATSA-N 188.187 -1.649 10 10 AACE N=c1nnc(OCCNCCN)n[nH]1 2209556274 QJKSHHVBLZXQEZ-UHFFFAOYSA-N 199.218 -2.394 10 10 AACE N[C@@H](CC=S(=O)=O)C(=O)O 148680766 XKIFBPBLSYQXTF-VKHMYHEASA-N 165.170 -1.530 10 10 AACE Nn1nnc2c1[C@@H](O)C=C[C@@H]2O 238604323 CRLNWAKTAINREZ-IMJSIDKUSA-N 168.156 -1.372 10 10 AACE [N-]=[N+]=NC[C@H]1[C@H](O)[C@@H](O)O[C@H]1CO 307026412 JTDWBRISEWYXAL-VANKVMQKSA-N 189.171 -1.017 10 10 AACE O=C1C(=O)[C@H]2O[C@H]1[C@@H](CO)[C@@H]2CO 306699865 FHVROSOXFHFSOF-JSKVFSMCSA-N 186.163 -1.877 10 10 AACE CNCCOc1nnc(=N)[nH]n1 2209012082 ZTQZVRIBAKRATD-UHFFFAOYSA-N 170.176 -1.723 10 10 AACE CC(=O)C(=O)[C@]1(O)CC[C@@H]1N 1953271035 VWMRLWHNLOFIJP-FSPLSTOPSA-N 157.169 -1.003 10 10 AACE [N-]=[N+]=N[C@@H]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1O 306452316 USWHDCIUDCYOGR-FDROIEKHSA-N 189.171 -1.487 10 10 AACE CC(C)(N)COc1nnc(=N)[nH]n1 2209172890 LCHKCEMDVNZINN-UHFFFAOYSA-N 184.203 -1.205 10 10 AACE O=C(C(=O)[C@H](O)CO)C1CC1 207610175 QNSHQBHVJSPUDW-RXMQYKEDSA-N 158.153 -1.112 10 10 AACE [N-]=[N+]=N[C@@H]1C(=O)NC[C@H](O)[C@@H]1N 238662591 YDGTUQGUQLWWFF-HZLVTQRSSA-N 171.160 -1.517 10 10 AACE C[C@H]1C(=O)C(=O)[C@@H](C(=O)C(=O)O)C1=O 238394086 YGHCDEOEBUXLDN-GBXIJSLDSA-N 198.130 -1.387 10 10 AACE CC[C@H](N)COc1nnc(=N)[nH]n1 2209172150 YFWBVXHDZYAAAP-BYPYZUCNSA-N 184.203 -1.205 10 10 AACE C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=S 31440109 WWPRMQSMBRFAPZ-DPYQTVNSSA-N 180.225 -1.550 10 10 AACE [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O 238707353 OUCNGBTULLPUKM-BXXZVTAOSA-N 191.143 -1.536 10 10 AACE [N-]=[N+]=N[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O 306720249 MRCUMXZQJPAAER-QMKXCQHVSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@H]1O 307505300 QGAHAJFZQAQHLU-HRANUNHBSA-N 187.155 -1.471 10 10 AACE NC1C(=O)N2C(=O)C(N)C(=O)N2C1=O 238547705 OEKORPVTMDVFAF-UHFFFAOYSA-N 198.138 -3.706 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](N)[C@@H](O)[C@@H]1O 238666256 JCUQJBSSINZGDU-WHDMSYDLSA-N 174.160 -1.911 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@@H](O)[C@H](O)[C@H]1O 48998270 FPNYNARZVKFPAC-KKQCNMDGSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=NC[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O 306447418 DVNILBJZYYQOMN-FSIIMWSLSA-N 188.187 -1.649 10 10 AACE COC(=O)C1=NN(C)C(=O)C1=O 34538527 ZJRAHWWCJCLWTO-UHFFFAOYSA-N 170.124 -1.444 10 10 AACE CCNC=C1C(=O)NC(=O)NC1=O 307642557 KHDRHLLWAFSJOJ-UHFFFAOYSA-N 183.167 -1.154 10 10 AACE C[C@H]1OCC(=O)C(=O)[C@@H]1O 238495762 ZNVPDAPIKJFTLK-NQXXGFSBSA-N 144.126 -1.096 10 10 AACE O=C1N[C@@H]2c3nnnn3C[C@@H]2/C1=C\O 379523062 KLTFLUMPJDRIJG-QWIIKRNESA-N 193.166 -1.084 10 10 AACE C[C@@H]1OCC(=O)C(=O)[C@@H]1O 238409326 ZNVPDAPIKJFTLK-WVZVXSGGSA-N 144.126 -1.096 10 10 AACE O=C1C(=O)[C@@H](O)[C@H](O)C1=O 59229704 UUBWWQIMEJSBBR-LWMBPPNESA-N 144.082 -2.571 10 10 AACE CC(=O)C(=O)[C@]1(O)CCOC[C@@H]1N 1929535805 SDFFNIUUROTVPI-XPUUQOCRSA-N 187.195 -1.377 10 10 AACE CC(=O)C(=O)[C@]1(O)CCOC[C@H]1N 1929535804 SDFFNIUUROTVPI-SVRRBLITSA-N 187.195 -1.377 10 10 AACE [N-]=[N+]=NC[C@@H]1NC[C@H](O)[C@H](O)[C@H]1O 307527862 JOGICCVWKIBBFF-BXKVDMCESA-N 188.187 -1.649 10 10 AACE O=C1C[C@@H](O)[C@H](O)[C@@H](O)C1=O 100068495 SHFQRUVRUBHHRE-CJPQEGFPSA-N 160.125 -2.389 10 10 AACE in-vitro O=C1CCNC(=O)C1=O 165084709 NKZJOZSRCXTAMP-UHFFFAOYSA-N 127.099 -1.356 10 10 AACE CN[C@H](C)COc1nnc(=N)[nH]n1 2209172287 BFPCBOFENZCVOP-SCSAIBSYSA-N 184.203 -1.334 10 10 AACE OC[C@@H](O)[C@H](O)[C@@H](O)C=S 220648863 KDKMTIRSYIHSTB-WISUUJSJSA-N 166.198 -1.939 10 10 AACE CC(=O)C(=O)C[C@@H](O)CO 205181640 WLPHOQAEOJPJID-RXMQYKEDSA-N 146.142 -1.112 10 10 AACE O=C(O)C(=O)C(=O)[C@H](O)[C@H](O)CO 1530154 GJQWCDSAOUMKSE-PWNYCUMCSA-N 192.123 -3.077 10 10 AACE N=N/C(N)=C(/N)NN 387809511 DTWYUJWBYIOYBQ-ACALLGSNSA-N 116.128 -1.475 10 10 AACE CC(=O)C(=[N+]=[N-])[C@H](O)CO 307490066 AAWFBLFSJGXIOS-SCSAIBSYSA-N 144.130 -1.401 10 10 AACE CO[C@H]1OCC(=O)C(=O)[C@H]1O 100208157 NZNBGXISUFYFSF-RITPCOANSA-N 160.125 -1.512 10 10 AACE CC(=O)N1NC(=O)CC1=O 144046119 HJSIFEPXBLHXKE-UHFFFAOYSA-N 142.114 -1.204 10 10 AACE N=c1[nH]ncn1N=Nn1cn[nH]c1=N 379502741 KVKIQKWGYXAVMQ-UHFFFAOYSA-N 194.162 -1.627 10 10 AACE N=c1nnc(OC/C=C/CN)n[nH]1 2242022688 FRTPVMIMEZCHMY-OWOJBTEDSA-N 182.187 -1.427 10 10 AACE N=c1nnc(OC[C@H]2C[C@@H]2N)n[nH]1 2209172690 IJZLZCYYNCEJFL-DMTCNVIQSA-N 182.187 -1.595 10 10 AACE CC(=O)C(=O)[C@@]1(O)CNCCOC1 1931909537 AAIYRZCAADSTQT-MRVPVSSYSA-N 187.195 -1.505 10 10 AACE [N-]=[N+]=NC[C@H]1[C@H](O)[C@H](O)O[C@H]1CO 307026410 JTDWBRISEWYXAL-DPYQTVNSSA-N 189.171 -1.017 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H]2N=N[C@@H]([C@@H]2O)[C@H]1O 307397760 RMJVDMJMCLNTLL-WJVUKCJRSA-N 199.170 -1.035 10 10 AACE CC(=O)C(=O)Cn1ccc(=O)[nH]c1=O 238044254 VTOGOKDXNRZEML-UHFFFAOYSA-N 196.162 -1.305 10 10 AACE CC(=O)C(=O)[C@@]1(O)CN[C@@H]1C 1880287654 PHDDTYJGYOTCCT-IYSWYEEDSA-N 157.169 -1.133 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](O)CO[C@H]1O 306537423 IQTPJOSWVKOLFI-QMKXCQHVSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=NC[C@H]1OC(=O)[C@@H](O)[C@H]1O 218448406 TVYMNCLFKDIJNE-UZBSEBFBSA-N 173.128 -1.056 10 10 AACE CC(=O)C(=O)C1(O)CC(N)C1 1929176742 FTCURDSZEJJKKF-UHFFFAOYSA-N 157.169 -1.003 10 10 AACE CN(C)S(=O)(=O)[n+]1ccn(C)c1 172289 QLGLPTZUWXTWOU-UHFFFAOYSA-N 190.248 -1.033 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]21 307402287 BHVIQCZRNRVDTH-RTWKJESVSA-N 187.155 -1.471 10 10 AACE [N-]=[N+]=NC[C@H]1OC(=O)[C@H](O)[C@H]1O 307015047 TVYMNCLFKDIJNE-FLRLBIABSA-N 173.128 -1.056 10 10 AACE O=C(CO)C(=O)C[C@H](O)CO 145994012 OKVIFNQBEGMUGM-BYPYZUCNSA-N 162.141 -2.140 10 10 AACE CC(=O)C(=O)C1(O)CNC1 1929163400 PNXLKUCJWHRFAN-UHFFFAOYSA-N 143.142 -1.521 10 10 AACE [N-]=[N+]=NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 213665654 SXQJFSPBUVMKMT-UNTFVMJOSA-N 189.171 -1.222 10 10 AACE COC(=O)CC(=O)C(=O)CC(N)=O 238318422 MGBWOQXSIZQFBL-UHFFFAOYSA-N 187.151 -1.437 10 10 AACE [N-]=[N+]=NC[C@H]1OC(=O)[C@H](O)[C@@H]1O 38292678 TVYMNCLFKDIJNE-BXXZVTAOSA-N 173.128 -1.056 10 10 AACE CN(C)N=N[C@H]1NCN[C@@H]1C(N)=O 585664056 KORWPRTWTVJBFE-INEUFUBQSA-N 186.219 -1.755 10 10 AACE O=C(O)C(=O)C(=O)[C@@H](O)[C@@H](O)CO 1530152 GJQWCDSAOUMKSE-HRFVKAFMSA-N 192.123 -3.077 10 10 AACE endogenous,in-man CC(=O)C(=O)[C@]1(O)CN[C@@H]1C 1880287655 PHDDTYJGYOTCCT-VDTYLAMSSA-N 157.169 -1.133 10 10 AACE CO[C@@H]1O[C@@H](CO)C(=O)C(=O)[C@H]1O 306197135 WZFUUZVOUAYAQS-KRNXVWKMSA-N 190.151 -2.151 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](N)C[C@@H](N)[C@H]1O 306310901 QURIICMPVLAWHQ-CXHRGSOZSA-N 187.203 -1.555 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](O)O[C@H]1CO 307113769 RXYLVIBYJHHUBR-QTBDOELSSA-N 175.144 -1.264 10 10 AACE OC[C@H](O)[C@@]1(O)O[C@@H](O)C(O)=C1O 307453540 SPZZDXUUHOGVKJ-LLXBHDTHSA-N 194.139 -2.296 10 10 AACE O=C(CO)C(=O)[C@@H](O)[C@H](O)CO 111461420 ZJLNMPGCXVVXDR-WUJLRWPWSA-N 178.140 -3.169 10 10 AACE O=C1C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 306519082 CHBOOQANOWFPGB-ZNIBRBMXSA-N 176.124 -3.418 10 10 AACE [N-]=[N+]=NC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O 207674997 JOGICCVWKIBBFF-UNTFVMJOSA-N 188.187 -1.649 10 10 AACE [N-]=[N+]=NC[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O 306447416 DVNILBJZYYQOMN-BGPJRJDNSA-N 188.187 -1.649 10 10 AACE C[S@@](N)(=O)=CC[C@H](N)C(=O)O 200767054 JTLBOCIRURPVQN-AQPAIEDISA-N 180.229 -1.622 10 10 AACE [N-]=[N+]=N[C@@H]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1O 306452318 USWHDCIUDCYOGR-QBFJYBIGSA-N 189.171 -1.487 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O 306806111 IQTPJOSWVKOLFI-TXICZTDVSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@H](CN)[C@@H](O)[C@@H]1O 713815238 CYJMXRJKISTVCM-KVTDHHQDSA-N 187.203 -1.682 10 10 AACE N[C@H](CC=S(=O)=O)C(=O)O 148681365 XKIFBPBLSYQXTF-GSVOUGTGSA-N 165.170 -1.530 10 10 AACE Oc1ccc(C(O)(O)O)c(O)c1O 164343156 VJCVWGGBLSVXRU-UHFFFAOYSA-N 188.135 -1.109 10 10 AACE C[S@](N)(=O)=CC[C@@H](N)C(=O)O 200767085 JTLBOCIRURPVQN-IBDLBZOISA-N 180.229 -1.622 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@H](O)O[C@H]1C(=O)O 306349175 JJSSXOWHHXHCTN-HKGWAPIESA-N 189.127 -1.172 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@H](CO)[C@@H](O)[C@H]1O 306379364 UNMCDIKFXREVHH-ARQDHWQXSA-N 188.187 -1.649 10 10 AACE [N-]=[N+]=NC[C@]1(O)CNC[C@H]1O 1935262875 CNRPNZPDVOYZSI-RFZPGFLSSA-N 158.161 -1.008 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@H](C)N 1929199986 RUDDXIAJNYHSBI-UCORVYFPSA-N 145.158 -1.147 10 10 AACE N=c1nnc(OC[C@H]2CCCN2)n[nH]1 2209555756 JPPCNIOJBTUUAQ-RXMQYKEDSA-N 196.214 -1.190 10 10 AACE CO[C@H]1OCC(=O)C(=O)[C@@H]1O 100208147 NZNBGXISUFYFSF-WDSKDSINSA-N 160.125 -1.512 10 10 AACE CC(=O)C(=O)[C@@H](O)CN 1929138206 ZDZHWPZKYLFSTO-BYPYZUCNSA-N 131.131 -1.536 10 10 AACE [N-]=[N+]=N[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O 307432328 MRCUMXZQJPAAER-STGXQOJASA-N 175.144 -1.264 10 10 AACE CC(=O)C(=O)[C@@H](O)c1nnnn1C 1883447479 LFDIGTGABQSZRK-RXMQYKEDSA-N 184.155 -1.598 10 10 AACE [N-]=[N+]=NC[C@@]1(O)CO[C@@H](O)[C@@H]1O 238696972 BZJXONCQCJJQRP-VPENINKCSA-N 175.144 -1.263 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@H](O)[C@H](O)C(=O)O 388981470 OUCNGBTULLPUKM-HZLVTQRSSA-N 191.143 -1.536 10 10 AACE [N-]=[N+]=N[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O 238716086 MRCUMXZQJPAAER-MBMOQRBOSA-N 175.144 -1.264 10 10 AACE Nc1nnn(/N=N/n2ccnn2)c1N 306813153 BDRDNKQORPKWIW-VAWYXSNFSA-N 194.162 -1.287 10 10 AACE CC(=O)C(=O)[C@]1(O)COC[C@@H]1N 1930134119 JTJOPOXBTOGQSB-FSPLSTOPSA-N 173.168 -1.767 10 10 AACE O=C1C(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O 101869551 CHBOOQANOWFPGB-GNSDDBTRSA-N 176.124 -3.418 10 10 AACE OC(O)[C@]1(O)C=C[C@H](O)O1 238695290 LHALRXMMPHRPFC-WUJLRWPWSA-N 148.114 -2.110 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H]2O[C@H]12 306446600 BHVIQCZRNRVDTH-HMEVWOALSA-N 187.155 -1.471 10 10 AACE O=C(CO)C(=O)[C@H](O)[C@H](O)CO 100124170 ZJLNMPGCXVVXDR-NQXXGFSBSA-N 178.140 -3.169 10 10 AACE O=C1COC(=O)[C@H](O)C1=O 238720098 QHPCZAQZTNGEIL-SCSAIBSYSA-N 144.082 -1.958 10 10 AACE [N-]=[N+]=N[C@@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 306452320 USWHDCIUDCYOGR-URLGYRAOSA-N 189.171 -1.487 10 10 AACE [N-]=[N+]=CC(=O)CN 606516896 MRAIRIBJXRRSND-UHFFFAOYSA-N 99.093 -1.185 10 10 AACE CC(=O)C(=O)[C@H](O)[C@@H]1CNCCO1 1883929160 UQYABQLGMJWLBP-POYBYMJQSA-N 187.195 -1.506 10 10 AACE N[C@H](C=S=O)C(=O)O 104582816 MUDDHGAXPVSEGI-UWTATZPHSA-N 135.144 -1.587 10 10 AACE O=C1NC(=S)SC1(CO)CO 238698030 GXPWDROFFFWXLB-UHFFFAOYSA-N 193.249 -1.142 10 10 AACE CCOC(=O)C1=NNC(=O)C1=O 167760147 KMSVZCYWAUBONF-UHFFFAOYSA-N 170.124 -1.396 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@H](O)[C@@H]2O[C@@H]2[C@@H]1O 306616542 QGAHAJFZQAQHLU-MGNGNCFRSA-N 187.155 -1.471 10 10 AACE CCn1nnc([C@@H](O)C(=O)C(C)=O)n1 1894735905 LKVSXDNDHCZXRU-LURJTMIESA-N 198.182 -1.116 10 10 AACE CN1NC(=O)[C@@H](N)C1=O 106156174 GAWXFCBXWRAGAC-UWTATZPHSA-N 129.119 -2.183 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](O)[C@@H]2O[C@@H]2[C@H]1O 306184872 QGAHAJFZQAQHLU-SQNBUZAOSA-N 187.155 -1.471 10 10 AACE CC(=O)[C@H](O)[C@@H](O)[C@H](CO)N=[N+]=[N-] 308069293 JEMHDNTVRXYHHS-ZLUOBGJFSA-N 189.171 -1.032 10 10 AACE COC[C@](O)(CN)C(=O)C(C)=O 1929241762 FNZUPKPGXVEVQW-SSDOTTSWSA-N 175.184 -1.519 10 10 AACE [N-]=[N+]=N[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]12 306793376 BHVIQCZRNRVDTH-PYAXOIPSSA-N 187.155 -1.471 10 10 AACE O=C(O)C(=O)C(=O)[C@H](O)[C@@H](O)CO 30725382 GJQWCDSAOUMKSE-STHAYSLISA-N 192.123 -3.077 10 10 AACE endogenous,in-man O=C1C(=O)[C@@H]2NCCOCCN[C@H]12 953101399 XQPVOACGCKQELD-OLQVQODUSA-N 184.195 -1.915 10 10 AACE [N-]=[N+]=N[C@H](C(=O)O)[C@H](O)[C@H](O)CO 308048720 JFHYATXXEUGRCJ-FLRLBIABSA-N 191.143 -1.536 10 10 AACE O=C1C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 101869559 CHBOOQANOWFPGB-AJSXGEPRSA-N 176.124 -3.418 10 10 AACE CC(=O)C(=O)c1c(N)[nH]c(=O)[nH]c1=O 238045983 SSDAITLLYUXFMG-UHFFFAOYSA-N 197.150 -1.583 10 10 AACE CC(=O)C(=O)[C@H](O)[C@@H]1COCCN1 1954099863 HEVVWPBONBILMT-POYBYMJQSA-N 187.195 -1.506 10 10 AACE [N-]=[N+]=NC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 139441237 JOGICCVWKIBBFF-KVTDHHQDSA-N 188.187 -1.649 10 10 AACE CC(=O)C(=O)[C@@]1(O)CCNC1 1929164999 IFHBDQDEEIMWBZ-SSDOTTSWSA-N 157.169 -1.131 10 10 AACE [N-]=[N+]=N[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 306256781 WVWBURHISBVZHI-NRXMZTRTSA-N 175.144 -1.264 10 10 AACE CN(C)N=N[C@@H]1NCN[C@@H]1C(N)=O 585664071 KORWPRTWTVJBFE-XINAWCOVSA-N 186.219 -1.755 10 10 AACE [N-]=[N+]=N[C@@H]1CN[C@@H](CO)[C@@H]1O 238664592 VSXKZXFGPODXOQ-MROZADKFSA-N 158.161 -1.010 10 10 AACE O=C(O)C(=O)C(=O)[C@@H](O)[C@H](O)CO 31259150 GJQWCDSAOUMKSE-GBXIJSLDSA-N 192.123 -3.077 10 10 AACE [N-]=[N+]=C(C(=O)O)C(=O)O 78563483 UKRZHZPDLVFBFO-UHFFFAOYSA-N 130.059 -1.174 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](C(=O)O)O[C@H](O)[C@@H]1O 238716734 JJSSXOWHHXHCTN-NXOFSHGISA-N 189.127 -1.172 10 10 AACE CC(=O)C(=[N+]=[N-])[C@@H](O)CO 307490062 AAWFBLFSJGXIOS-BYPYZUCNSA-N 144.130 -1.401 10 10 AACE C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=S 307662930 WWPRMQSMBRFAPZ-OMMKOOBNSA-N 180.225 -1.550 10 10 AACE N=c1nnc(OC[C@@H]2CCNC2)n[nH]1 2209554739 SRFVXCVBQGVIRC-RXMQYKEDSA-N 196.214 -1.333 10 10 AACE C[S@](N)(=O)=CC[C@H](N)C(=O)O 200767020 JTLBOCIRURPVQN-AUIPBDMJSA-N 180.229 -1.622 10 10 AACE N[C@@H]1C(=O)NC(=O)C(=O)C1=O 238645262 UXOXOUYNZNONDY-SFOWXEAESA-N 156.097 -2.892 10 10 AACE COc1nc(N)c(N)[n+](=O)[nH]1 687808243 OEVWQPGATYGCTM-UHFFFAOYSA-N 158.141 -1.503 10 10 AACE [N-]=[N+]=NC[C@@H]1OC(=O)[C@H](O)[C@H]1O 307018314 TVYMNCLFKDIJNE-YVZJFKFKSA-N 173.128 -1.056 10 10 AACE [N-]=[N+]=NC[C@H]1OC(=O)[C@@H](O)[C@@H]1O 135701172 TVYMNCLFKDIJNE-JJYYJPOSSA-N 173.128 -1.056 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@@H](O)[C@@H](O)[C@H]1O 40662189 FPNYNARZVKFPAC-MGCNEYSASA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=N[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O 307033726 UFSQLVKNXRBLSF-DCTUXMIOSA-N 191.143 -1.946 10 10 AACE C[C@H](O)C(=O)C(=O)[C@@H](C)O 35287651 MLOYTUCDJQWVSY-ZXZARUISSA-N 146.142 -1.114 10 10 AACE [N-]=[N+]=N[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O 306974782 MRCUMXZQJPAAER-LECHCGJUSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=N[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O 58631389 DHFFHQUOZLQWBU-QMKXCQHVSA-N 175.144 -1.264 10 10 AACE in-vitro CC(=O)[C@H](O)[C@@H](O)[C@@H](CO)N=[N+]=[N-] 238065728 JEMHDNTVRXYHHS-SRQIZXRXSA-N 189.171 -1.032 10 10 AACE N=c1nnc(OCCN)n[nH]1 2208940746 VGVCJRFLNJERPK-UHFFFAOYSA-N 156.149 -1.983 10 10 AACE N[C@@H]1C[C@@H](N)[C@H](O)C(=O)C1=O 306795120 UFKQRTHUCIYKPO-JJYYJPOSSA-N 158.157 -2.456 10 10 AACE [N-]=[N+]=N[C@@H]([C@H](O)CO)[C@@H](O)CO 307916099 LSAUIASHWIIGJI-SCDXWVJYSA-N 177.160 -1.628 10 10 AACE CCC(=O)C(=O)[C@@H](O)CO 38864558 XGKRNEMNIWHDPL-YFKPBYRVSA-N 146.142 -1.112 10 10 AACE N=c1nnc(OCC2(N)COC2)n[nH]1 2209556693 WPJCEZLKMNDPQB-UHFFFAOYSA-N 198.186 -2.214 10 10 AACE CNC[C@@H](C)COc1nnc(=N)[nH]n1 2209561333 VDXBIZYFPBAJDV-RXMQYKEDSA-N 198.230 -1.087 10 10 AACE OC(O)[C@]1(O)C=C[C@@H](O)O1 238695300 LHALRXMMPHRPFC-UCORVYFPSA-N 148.114 -2.110 10 10 AACE N=c1nnc(OCC2(N)CCC2)n[nH]1 2209560836 QVGBDGDBKPGUKA-UHFFFAOYSA-N 196.214 -1.061 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)O[C@H](CO)[C@@H]1O 307062799 OLSZHCDYIJXVTE-MGCNEYSASA-N 175.144 -1.264 10 10 AACE N=c1nnc(NN2CCNCC2)n[nH]1 2209556246 PYIQUUKYAXXXMS-UHFFFAOYSA-N 196.218 -2.089 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@H](O)CO[C@H]1O 306537421 IQTPJOSWVKOLFI-KKQCNMDGSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H]2N=N[C@@H]([C@@H]2O)[C@H]1O 306756602 RMJVDMJMCLNTLL-ZSIQDKGESA-N 199.170 -1.035 10 10 AACE CC(=O)C(=O)[C@H](O)c1nnnn1C 1883447480 LFDIGTGABQSZRK-YFKPBYRVSA-N 184.155 -1.598 10 10 AACE CC(=O)[C@@H](O)[C@H](O)[C@@H](CO)N=[N+]=[N-] 238158282 JEMHDNTVRXYHHS-HSUXUTPPSA-N 189.171 -1.032 10 10 AACE [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](O)CO 238713364 ZYIOBOVNJFAAOK-MROZADKFSA-N 177.160 -1.628 10 10 AACE CC(=O)C(=O)Cc1nn[nH]n1 1951487598 UTOSHOXSZQSKHZ-UHFFFAOYSA-N 154.129 -1.100 10 10 AACE N=[N+]=CC(=O)OC[C@H](N)C(=O)O 59206707 LMTILILZEHPNAP-VKHMYHEASA-O 174.136 -1.749 10 10 AACE in-vitro,metabolite [N-]=[N+]=N[C@@H]1CN[C@@H](CO)[C@H]1O 306249322 VSXKZXFGPODXOQ-WISUUJSJSA-N 158.161 -1.010 10 10 AACE CN(C)Nc1nnc(=N)[nH]n1 2208940391 QWAHSYSVMGCTDP-UHFFFAOYSA-N 155.165 -1.432 10 10 AACE CN1NC(=O)[C@H](CC(=O)O)C1=O 106156424 XHDVWDWVYRLLGS-VKHMYHEASA-N 172.140 -1.420 10 10 AACE O=C1C(=O)[C-]2NCCOCCN[C-]12 885405358 UXDYCCVIAMZGSL-UHFFFAOYSA-N 182.179 -1.588 10 10 AACE CC(=O)C(=O)[C@H](O)[C@H](O)CO 137213249 JPNOFZPGVHGIAU-INEUFUBQSA-N 162.141 -2.141 10 10 AACE [N-]=[N+]=NC[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 218868707 MEGCBJOTGBEPOC-UNTFVMJOSA-N 189.171 -1.222 10 10 AACE Cn1cc(O)c2c1=CC(=O)C(=O)C=2 60273563 ITIUFKDUNVADOI-UHFFFAOYSA-N 177.159 -1.557 10 10 AACE O=C1COCC(=O)C1=O 15116055 FEHVEVVZUMSQSR-UHFFFAOYSA-N 128.083 -1.276 10 10 AACE CN1NC(=O)CC1=O 116901140 JTPISCWESNJUEM-UHFFFAOYSA-N 114.104 -1.120 10 10 AACE O=C1C(=O)[C@H]2O[C@H]1[C@H](CO)[C@@H]2CO 306699868 FHVROSOXFHFSOF-KJQSODDZSA-N 186.163 -1.877 10 10 AACE [N-]=[N+]=N[C@@H]1[C@@H](O)OC[C@@H](O)[C@H]1O 306970152 IQTPJOSWVKOLFI-LECHCGJUSA-N 175.144 -1.264 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O 307063735 QGAHAJFZQAQHLU-HFUFGVHDSA-N 187.155 -1.471 10 10 AACE [N-]=[N+]=N[C@@H]1[C@H](O)OC[C@H](O)[C@@H]1O 306537422 IQTPJOSWVKOLFI-NEEWWZBLSA-N 175.144 -1.264 10 10 AACE CC[C@@H](N)COc1nnc(=N)[nH]n1 2209173787 YFWBVXHDZYAAAP-SCSAIBSYSA-N 184.203 -1.205 10 10 AACE O=C(O)NC1=NNC(=O)C1=O 90696797 CEGHWNHLHREVPW-UHFFFAOYSA-N 157.085 -1.734 10 10 AACE C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CN=[N+]=[N-] 308048281 IUIKKQIZYUCYMC-OMMKOOBNSA-N 191.187 -1.240 10 10 AACE [N-]=[N+]=N[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O 307432326 MRCUMXZQJPAAER-AIHAYLRMSA-N 175.144 -1.264 10 10 AACE N=c1nnc(OC[C@H](N)CO)n[nH]1 2209172785 JQSNQYAWRMRLOK-GSVOUGTGSA-N 186.175 -2.622 10 10 AACE [N-]=[N+]=N[C@@H]1C(=O)NC[C@H](O)[C@H]1N 306494572 YDGTUQGUQLWWFF-NUNKFHFFSA-N 171.160 -1.517 10 10 AACE [BH3-]c1ccc(O)c(O)c1O 307576132 MCJIYUUPYOZSGX-UHFFFAOYSA-N 138.939 -1.206 10 10 AACE N(=[N+]=Nc1nn[nH]n1)C1=NNNN1 1933278102 XYBLHTIFFODAEV-UHFFFAOYSA-O 182.131 -2.314 10 10 AACE O=C(CO)C(=O)[C@@H](O)[C@@H](O)CO 111461418 ZJLNMPGCXVVXDR-UCORVYFPSA-N 178.140 -3.169 10 10 AACE [N-]=[N+]=NCCN1CC(N)(C(N)=O)C1 1954209151 ZVDSHLSZVRXQHU-UHFFFAOYSA-N 184.203 -1.205 10 10 AACE N=c1nnc(OC[C@H]2C[C@@H]2CN)n[nH]1 2209555841 KYTHKXGZHCNUES-RFZPGFLSSA-N 196.214 -1.347 10 10 AACE [N-]=[N+]=N[C@H]1[C@@H](O)OC[C@@H](O)[C@H]1O 306903303 IQTPJOSWVKOLFI-AIHAYLRMSA-N 175.144 -1.264 10 10 AACE CO[C@@H]1C(=O)C(=O)[C@@H]1O 238388433 JOJKVNWIEKZELO-UCORVYFPSA-N 130.099 -1.486 10 10 AACE N[C@H]1N=CCC(=O)C1=O 104653371 CECMVMIHQKWEPG-YFKPBYRVSA-N 126.115 -1.116 10 10 AACE [N-]=[N+]=N[C@H]1C(=O)O[C@H](CO)[C@H]1O 138817208 KDBDFSBANAUKET-BXXZVTAOSA-N 173.128 -1.056 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@H](O)CO 164388651 JPNOFZPGVHGIAU-XINAWCOVSA-N 162.141 -2.141 10 10 AACE O=C1COC(=O)[C@@H](O)C1=O 238707455 QHPCZAQZTNGEIL-BYPYZUCNSA-N 144.082 -1.958 10 10 AACE N=c1nnc(NOCCO)n[nH]1 2209011161 IMAKBHQMYGRQGN-UHFFFAOYSA-N 172.148 -1.985 10 10 AACE N=c1nnc(OC[C@@H]2CCNC2)n[nH]1 2209556451 SRFVXCVBQGVIRC-RXMQYKEDSA-N 196.214 -1.333 10 10 AACE [N-]=[N+]=NC[C@H](O)[C@H](O)[C@H](O)CO 145016944 ZYIOBOVNJFAAOK-LMVFSUKVSA-N 177.160 -1.628 10 10 AACE N[C@H](/N=N/CC(=O)O)C(=O)O 198093605 WQMUMFPZBCPWQV-XXDUPIHTSA-N 161.117 -1.107 10 10 AACE [N-]=[N+]=NC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O 199511065 FPNYNARZVKFPAC-TXICZTDVSA-N 175.144 -1.264 10 10 AACE CC(=O)[C@H](O)[C@H](O)[C@H](CO)N=[N+]=[N-] 308069286 JEMHDNTVRXYHHS-HCWXCVPCSA-N 189.171 -1.032 10 10 AACE C[C@@H]1NC(=O)C(=[N+]=[N-])C1=O 238473737 CFKXLNRGHOLEBW-REOHCLBHSA-N 139.114 -1.255 10 10 AACE N=c1nnc(OC[C@H]2CCN2)n[nH]1 2209172947 MBVFFUGTMKTTRZ-SCSAIBSYSA-N 182.187 -1.580 10 10 AACE [N-]=[N+]=NCCN1CC(O)(C(N)=O)C1 1912185733 UZZQKLZWUCGYQD-UHFFFAOYSA-N 185.187 -1.171 10 10 AACE CC(=O)C(=O)[C@@]1(O)CN[C@H]1C 1880287652 PHDDTYJGYOTCCT-CAHLUQPWSA-N 157.169 -1.133 10 10 AACE CC(=O)C(=O)[C@]1(O)COC[C@H]1N 1930134121 JTJOPOXBTOGQSB-VDTYLAMSSA-N 173.168 -1.767 10 10 AACE [N-]=[N+]=N[C@H]1[C@H](O)[C@H](CO)O[C@H]1O 307062800 OLSZHCDYIJXVTE-QMKXCQHVSA-N 175.144 -1.264 10 10 AACE CC(=O)C(=O)Cn1cnn(C)c1=O 307750334 JMICUVGJBINPJL-UHFFFAOYSA-N 183.167 -1.260 10 10 AACE N=c1nnc(NOCCCN)n[nH]1 2209172512 FUEIVOMHJDNSJC-UHFFFAOYSA-N 185.191 -1.629 10 10 AACE N=c1nnc(OCCON)n[nH]1 2209011473 PCDLWCXYQDUVNO-UHFFFAOYSA-N 172.148 -2.052 10 10 AACE [N-]=[N+]=NC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O 34498401 JOGICCVWKIBBFF-JGWLITMVSA-N 188.187 -1.649 10 10 AACE CN1CC(COc2nnc(=N)[nH]n2)C1 1886373126 SDDHEYCDPPJHDE-UHFFFAOYSA-N 196.214 -1.380 10 10 AACE CO[C@@H]1CN(C)C(=O)C(=O)C1=O 238329903 SHAXJOVYYDKEDS-SCSAIBSYSA-N 171.152 -1.388 10 10 AACE O=C1C[C@H](O)[C@@H](O)[C@H](O)C1=O 100205982 SHFQRUVRUBHHRE-DJSBZWDSSA-N 160.125 -2.389 10 10 AACE in-vitro [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]2O[C@H]21 306446601 BHVIQCZRNRVDTH-MDXCVNMBSA-N 187.155 -1.471 10 10 AACE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CN=[N+]=[N-] 238420974 IUIKKQIZYUCYMC-BXKVDMCESA-N 191.187 -1.240 10 10 AACE CC(=O)C(=O)C(O)(O)C(C)=O 238043513 KMRJJKXAHXTZLW-UHFFFAOYSA-N 160.125 -1.586 10 10 AACE CC(=O)C(=O)[C@@]1(O)CC[C@@H]1N 1953271032 VWMRLWHNLOFIJP-CAHLUQPWSA-N 157.169 -1.003 10 10 AACE N=c1nnc(OCC2CNC2)n[nH]1 2209173152 OTOOOBCPDXYATK-UHFFFAOYSA-N 182.187 -1.723 10 10 AACE [N-]=[N+]=N[C@H]1[C@@H](O)OC[C@@H](O)[C@@H]1O 238677967 IQTPJOSWVKOLFI-MBMOQRBOSA-N 175.144 -1.264 10 10 AACE N=c1nnc(OC[C@@H]2CCCN2)n[nH]1 2209554101 JPPCNIOJBTUUAQ-YFKPBYRVSA-N 196.214 -1.190 10 10 AACE CC(=O)C(=O)[C@@H](O)[C@H]1CNCCO1 1883929161 UQYABQLGMJWLBP-SVRRBLITSA-N 187.195 -1.506 10 10 AACE N=[N+]=C1N=CN=C1C(N)=O 575370479 GHZZRMSAVAVOPM-UHFFFAOYSA-O 138.110 -1.408 10 10 AACE CCNC(=O)CNC(=O)C=[N+]=[N-] 95865790 ZCTXKFPFDFOTKL-UHFFFAOYSA-N 170.172 -1.461 10 10 AACE OC[C@H](O)[C@@]1(O)O[C@H](O)C(O)=C1O 307453541 SPZZDXUUHOGVKJ-QOCXUPEVSA-N 194.139 -2.296 10 10 AACE N=c1nnc(OCC=CCN)n[nH]1 2209172496 FRTPVMIMEZCHMY-UHFFFAOYSA-N 182.187 -1.427 10 10 AACE O=C1C=c2cc(C(=O)O)[nH]c2=CC1=O 56874819 FXURFKFOPCZEKG-UHFFFAOYSA-N 191.142 -1.574 10 10 AACE in-vitro [N-]=[N+]=N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 60076049 WVWBURHISBVZHI-NEEWWZBLSA-N 175.144 -1.264 10 10 AACE O=C1C=c2[nH]c(=O)[nH]c2=CC1=O 34108213 QMPJDJFBALWXAB-UHFFFAOYSA-N 164.120 -2.584 10 10 AACE CO[C@@H](CN)[C@@H](O)C(=O)C(C)=O 1893645783 YOZJUBBOHSONRN-CAHLUQPWSA-N 175.184 -1.521 10 10 AACE CC(=O)C(=O)[C@H](O)[C@H]1CNCCO1 1883941088 UQYABQLGMJWLBP-HTRCEHHLSA-N 187.195 -1.506 10 10 AACE [N-]=[N+]=NC[C@@H](O)[C@H](O)C(=O)CO 136904323 ZCGGIPDFVSQUQO-WUJLRWPWSA-N 175.144 -1.420 10 10 AACE CCNCCOc1nnc(=N)[nH]n1 2209173337 RRVCYZXYDBQGDN-UHFFFAOYSA-N 184.203 -1.333 10 10 AACE CN1N=C(C(=O)O)C(=O)C1=O 34538526 JCEYDTIBVDFGOU-UHFFFAOYSA-N 156.097 -1.532 10 10 AACE O=C1C(=O)[C@]2(O)C(=O)[C@]12O 16955511 DVHRUQXEFQGOGC-SYDPRGILSA-N 142.066 -2.817 10 10 AACE C[C@H](N)COc1nnc(=N)[nH]n1 2209011194 IZIMRMFIUYDEMO-VKHMYHEASA-N 170.176 -1.595 10 10 AACE O=C(C(=O)[C@H](O)CO)[C@H](O)CO 101032499 CCGOSJCOMBQFBP-QWWZWVQMSA-N 178.140 -3.169 10 10 AACE CC(=O)NC1=NN(C)C(=O)C1=O 34538525 CPPOQBXSPJTYCD-UHFFFAOYSA-N 169.140 -1.523 10 10 AACE CO[C@H]1C(=O)C(=O)[C@@H]1O 238355610 JOJKVNWIEKZELO-WVZVXSGGSA-N 130.099 -1.486 10 10 AACE CC(=O)C(=O)CC(=O)c1nnn(C)n1 697192699 DMXCKHXFFXOBLN-UHFFFAOYSA-N 196.166 -1.059 10 10 AACE O=C1O[C@H](CO)C(=O)C1=O 39061394 LMIUBCUTSVEVSK-UWTATZPHSA-N 144.082 -1.958 10 10 AACE [N-]=[N+]=N[C@@H]1C(=O)O[C@@H](CO)[C@H]1O 196235396 KDBDFSBANAUKET-YVZJFKFKSA-N 173.128 -1.056 10 10 AACE CC(=O)C(=O)[C@](O)(CN)CF 2241278673 BAKNFIJHOJMPQE-ZCFIWIBFSA-N 163.148 -1.196 10 10 AACE