smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features NCC[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1 95798354 QPFUQHRKAPXHIZ-HBNTYKKESA-N 242.319 -0.230 0 1 BBAF C[C@@H]1C[C@@H](O)[C@@H](O)C=C[C@@H]2O[C@@H]2C(=O)O1 253665734 GSXXKILAEILYRX-DMAGGPPCSA-N 214.217 -0.633 0 1 BBAF C[C@@H]1CN([C@@H]2C[C@H]3OC[C@H]3O2)C(=O)NC1=O 263605050 PGAMTRKUBVKYPY-XUTVFYLZSA-N 226.232 -0.312 0 1 BBAF Nc1nccc2nc([C@@]3(N)CCOC3)[nH]c12 587248497 RECYCBRWNOHRRF-SNVBAGLBSA-N 219.248 0.114 0 1 BBAF CC(=O)O[C@H]1[C@H]2OC(=O)C[C@H](O[C@@H]1C)[C@@H]2O 2356717143 IYYGYDUPFWYXQG-BUXNUAEPSA-N 230.216 -0.618 0 1 BBAF Nc1nc(N)c2nnn([C@@H]3CC[C@@H](CO)C3)c2n1 13215126 XVVDNPNNTOBKDF-PHDIDXHHSA-N 249.278 -0.281 0 1 BBAF CN(C)c1nnc(CS(N)(=O)=O)s1 29127817 HZGQWVQLUYIYQA-UHFFFAOYSA-N 222.295 -0.607 0 1 BBAF in-vitro CCC[C@H](C)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 40918963 YWLYOHBPWDDODF-VPJKUYQRSA-N 233.308 -0.754 0 1 BBAF CC(C)[C@@H](N)C(=O)NC(CO)=C(O)O 100388862 QXWAMHNLGJUKCO-ZCFIWIBFSA-N 204.226 -0.637 0 1 BBAF endogenous,in-vitro CC(C)(CO)[C@@H](O)c1nc2c(N)ncnc2[nH]1 586902116 YUWUMYSNSQUSER-LURJTMIESA-N 237.263 -0.013 0 1 BBAF N=c1[nH]cc2nc([C@H]3CC[C@@H]3N)nc-2[nH]1 587246034 BFNZTYHORAUABD-WHFBIAKZSA-N 204.237 -0.078 0 1 BBAF CCOC(=O)CN1C(=O)C=C(C)OS1(=O)=O 299834829 ZQTQKPGGXJMGJC-UHFFFAOYSA-N 249.244 -0.443 0 1 BBAF CCCCC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO 1772639469 HEXGKPRMUKYMCW-MMWGEVLESA-N 217.309 -0.131 0 1 BBAF CO[C@@H]1C=C(CO)[C@]2(CO)COC(=O)C[C@@H]12 2356455105 GXSKJDWOJUWULB-NGZCFLSTSA-N 228.244 -0.525 0 1 BBAF COC(=O)C=C1C=C[C@@H]2O[C@](C)(C(N)=O)O[C@H]12 2356582127 CARRZAASGLNADG-NMLBEHRDSA-N 239.227 -0.359 0 1 BBAF CC=C[C@@H]1[C@H]2C[C@@]3(O)O[C@@](C)(O2)C(=O)[C@H]1[C@H]3O 2356424967 APIXJZVCGREBPH-YZBUGWFBSA-N 240.255 -0.038 0 1 BBAF N[C@@H](CC[P@](=O)(O)/C=C/C(=O)O)C(=O)O 49072721 YSSZPJMQTGZZCC-FYTLMZHYSA-N 237.148 -0.343 0 1 BBAF O=C(O)CC[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O 59065433 ZINWPIUEIVPAIN-WHFBIAKZSA-N 248.187 -0.273 0 1 BBAF in-vitro C[C@H](N)C(=O)NC(CCC(=O)O)=C(O)O 69486199 DDESLFGEEJITOV-BYPYZUCNSA-N 218.209 -0.400 0 1 BBAF endogenous,in-vitro N[C@]1(c2nc3c(O)ncnc3[nH]2)CCOC1 587248068 BRAXLHQBFGSUOV-SECBINFHSA-N 221.220 -0.367 0 1 BBAF CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](O)CCN2C1=O 2356770447 RNEHCWSOOSGIRC-CSMHCCOUSA-N 212.249 -0.897 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](O)C[C@@H]1O 26574514 FOUIXOVSZNVXMD-PRJMDXOYSA-N 249.274 -0.145 0 1 BBAF Cc1cnc2[nH]c([C@H](O)[C@@H](O)C(=O)O)nc2c1 586886625 FSZFJKDCWGIITQ-RNFRBKRXSA-N 237.215 -0.255 0 1 BBAF O=C1O[C@H](C=CCO)[C@@H](O)C1=CC=CCO 2356578200 IKZVKSMJMBFFAC-ZJUUUORDSA-N 226.228 -0.704 0 1 BBAF C[C@H]1[C@H]2O[C@H]3OC[C@@]1(O)[C@@H]1[C@@H]3C(=O)O[C@@H]21 2356668553 UCYJAMRRXNXQJP-XBQNRUMASA-N 212.201 -0.720 0 1 BBAF CO[C@H]1O[C@H](CNC(C)=O)CC[C@@H]1NC(C)=O 14965487 WTXQWKVCPCIOIP-DCAQKATOSA-N 244.291 -0.221 0 1 BBAF CC[C@@H](C)C(NC(=O)[C@H](N)CC(N)=O)=C(O)O 100386058 FJXMWERSKSPKLU-PHDIDXHHSA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro COC(=O)CCCCCC(=O)[C@@H](N)CO 103173326 SZJSOPDWHARDCZ-QMMMGPOBSA-N 217.265 -0.001 0 1 BBAF O=[N+]([O-])C1=C(c2cn[nH]c2)NNC1=C1C=NN=C1 100542638 PICUWJKDCQOUEC-UHFFFAOYSA-N 245.202 -0.213 0 3 BBAF COC[C@H](CO[P@](=O)(O)OCCN)OC 13533386 PTCHLTYDAIWNSD-SSDOTTSWSA-N 243.196 -0.260 0 1 BBAF in-vitro O[C@H]1C[C@H](O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@@H]12 27896950 AIQAGOSNRMLVJK-QUARPLMYSA-N 244.287 -0.083 0 1 BBAF O=C1O[C@@H](NC[C@@H](O)CO)C(Cl)=C1Cl 64485660 FCOZVIJBWKMMFW-AWFVSMACSA-N 242.058 -0.499 0 1 BBAF NC(=O)[C@H](N)[C@@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1 89455996 JYGAPONPUWMGFR-XFWSIPNHSA-N 234.255 -0.087 0 1 BBAF O=C(O)[C@@H]1C[C@@]2(C(=O)O)C=C[C@H](O)[C@@H](C2)N1 1772623519 DTKLLRVESQDUES-NBBQQVJHSA-N 227.216 -0.807 0 1 BBAF Cc1ncc(Cn2cc(CCCN)nn2)c(=N)[nH]1 1857611500 KLUXPGRHQNKCAS-UHFFFAOYSA-N 247.306 -0.271 0 1 BBAF C[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO 40918967 HKONMPJBOBATJM-LKEWCRSYSA-N 226.232 -0.548 0 1 BBAF N[C@]1(C(=O)O)C[C@](C(=O)O)([C@H]2C[C@H]2C(=O)O)C1 101337435 NODBIMHNHGDOAW-DDBARIHVSA-N 243.215 -0.646 0 1 BBAF O=C1O[C@@H](C=CCO)[C@@H](O)C1=CC=CCO 2356578198 IKZVKSMJMBFFAC-UWVGGRQHSA-N 226.228 -0.704 0 1 BBAF Nc1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)n1 3800644 KNJJHIJGVQSBQQ-SQEXRHODSA-N 243.238 -0.922 0 1 BBAF N[C@@H](Cn1c(=O)c(=O)[nH]c2ccccc21)C(=O)O 13760025 GXLYWXMBTOIUTQ-LURJTMIESA-N 249.226 -0.898 0 1 BBAF C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=COC[C@@]1(O)[C@H]32 15253076 CLHRRLZEKMQHFZ-CVGFYORSSA-N 212.201 -0.816 0 1 BBAF O=C1O[C@@H]2C[C@@]3(C(=O)O)C[C@@H]1[N@@]1[C@@H](C3)[C@@H]21 1857744159 XWPZPMCIGWTYLF-MQTBHZEZSA-N 209.201 -0.398 0 1 BBAF N[C@@H](C(=O)O)[C@@H]1C[C@@H]1CP(=O)(O)O 13860874 KMNZLBWABFCIMW-UOWFLXDJSA-N 209.138 -0.788 0 1 BBAF Nc1nc(Cl)cc(N[C@@H](CO)C(=O)O)n1 82060629 SGKCCYCBCJACHI-VKHMYHEASA-N 232.627 -0.430 0 1 BBAF CCCCCN1C[C@@H](O)[C@H](O)[C@@H](CO)C1 142136925 HQRWMZVXYSGFQJ-GMTAPVOTSA-N 217.309 -0.178 0 1 BBAF NC(=O)[C@@H]1C=C(C(=O)O)NN1c1ccccc1 957741144 PKDRJQPJUDAQGK-VIFPVBQESA-N 233.227 -0.166 0 1 BBAF CN(C)[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@H]1O 2356295731 IYCILHKASOCDIQ-APLZJWDSSA-N 239.275 -0.530 0 1 BBAF O=C(O)[C@H](O)[C@@H](O)c1nc2ccnc(O)c2[nH]1 586893663 WIHCDIOVHCLDOS-PHDIDXHHSA-N 239.187 -0.858 0 1 BBAF C[C@@]1(n2ccc(N)nc2=O)CS[C@H](CO)O1 25996729 RLBZPHGEQPJSBX-APPZFPTMSA-N 243.288 -0.420 0 1 BBAF CCCN1C[C@H](C(=O)O)[C@@H](O)[C@H](O)C1 1857543016 RNWXBQBXRPVHBZ-XLPZGREQSA-N 203.238 -0.865 0 1 BBAF C[C@H](O)[C@@H]1C=CC(=O)OC[C@@H]2COC(=O)[C@H]2O1 2356552522 SVCVPZKOLVTUSY-ODHVRURNSA-N 242.227 -0.593 0 1 BBAF NC(=S)NNc1nc(C=O)ccc1N 26574883 BBOGMFAWIKGMBX-UHFFFAOYSA-N 211.250 -0.364 0 1 BBAF NC(=O)c1csc([C@@H]2C[C@@H](CO)[C@H]2CO)n1 58475657 YJAVNLLGOSYZBN-RRKCRQDMSA-N 242.300 -0.054 0 1 BBAF C[C@H](Cc1nc2c(O)nc(N)nc2[nH]1)N(C)C 587191988 QBQMFAZLOXHPSR-RXMQYKEDSA-N 236.279 0.133 0 1 BBAF CCCC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356648934 ULFWNUMJECHSBD-MBXMOIHESA-N 220.265 -0.981 0 1 BBAF CC[C@@H](C(N)=O)N1C[C@H](NC(=O)OC)CC1=O 13559068 RXUDAGJMGUCAAE-RQJHMYQMSA-N 243.263 -0.793 0 1 BBAF C[C@H](CO)N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 64528305 FZUGPCWEVDLLAE-DFTQBPQZSA-N 225.244 -0.470 0 1 BBAF N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O 2356295348 HBSYGFUAPSRQNG-HXLXBVJFSA-N 245.666 -0.479 0 1 BBAF CSc1c(C)c(=O)[nH]c(=O)n1COCCO 6520131 RCMQIVZCCPUJFH-UHFFFAOYSA-N 246.288 -0.467 0 1 BBAF Cc1cn([C@@H]2C[C@@H](F)[C@H](CO)O2)c(=O)nc1N 34006372 YTMNCNXZZRCBFC-CSMHCCOUSA-N 243.238 -0.248 0 1 BBAF C[C@H]1O[C@@H]2C[C@]3(C=CC(=O)O3)O[C@@H]2[C@H]1O 38586501 VRNZBLTUSHYQEF-IWSQBXEPSA-N 212.201 -0.267 0 1 BBAF CCCCNc1c(NCC(=O)O)c(=O)c1=O 103244130 WAKFXULEINSTKY-UHFFFAOYSA-N 226.232 -0.009 0 1 BBAF C[C@@](O)(CO)[C@H]1CC[C@@](C)(O)[C@H](O)C1 34451277 QEFNQQRVZDFDIJ-SGIHWFKDSA-N 204.266 -0.358 0 1 BBAF Cc1oc([C@@H]2NC[C@@H](O)[C@H]2O)cc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c1ccc2[nH]c(=N)[nH][n+](=O)c2c1 377840986 KXUAZPQKXSHVRC-UHFFFAOYSA-O 220.212 -0.152 0 1 BBAF CO[C@@H]1O[C@H](C)[C@H](OC)[C@H](NC(C)=O)[C@@H]1O 2356408142 WAASTWFKLAYQEP-KCXPGRAGSA-N 233.264 -0.742 0 1 BBAF Nc1nc2c(ncn2/C=C2\C[C@@H]2CO)c(=O)[nH]1 26384874 BGLCIGGDZYNYIQ-AOPYWJJESA-N 233.231 -0.445 0 1 BBAF CC(=O)[C@@H](C)CNC(=O)CC[C@@H](N)C(=O)O 2356711570 FQJHWLZSUKQJFA-POYBYMJQSA-N 230.264 -0.480 0 1 BBAF C[C@H]1CC[C@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O 13879075 QFIGEICYFVBHEQ-HHKYUTTNSA-N 232.276 -0.225 0 3 BBAF C[C@@](O)(CO)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1 6067338 QEFNQQRVZDFDIJ-UTINFBMNSA-N 204.266 -0.358 0 1 BBAF endogenous,in-man NC(=O)c1csc([C@@H]2C[C@@H](CO)[C@@H]2CO)n1 29551678 YJAVNLLGOSYZBN-XVMARJQXSA-N 242.300 -0.054 0 1 BBAF C[C@@H]1C=C[C@H](O)[C@@H]2O[C@@]3(C)OC(=O)[C@@]12[C@@H]3O 2356723154 ZMFMHHDPSXFPHY-LLDBSZBSSA-N 226.228 -0.428 0 1 BBAF C/C=C/C=c1\[nH]c(=O)/c(=C/C=C/C)[nH]c1=O 28092113 KIDNJVTVYIIMEZ-UXXNSPMGSA-N 218.256 -0.224 0 1 BBAF CCCCCC[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253681754 CNCWFVJLRHKDJX-KNZXXDILSA-N 247.335 -0.628 0 1 BBAF CNC(=O)[C@@H]1C[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587235344 NWIVPCNNTJIZQK-RFZPGFLSSA-N 232.247 -0.433 0 1 BBAF CC(=O)Nc1ccc2c(=O)n(O)c(=O)[nH]c2c1 1575158 AINBDMJFHOKBDF-UHFFFAOYSA-N 235.199 -0.115 0 1 BBAF CCc1n[nH]c(=O)n1NC(=O)CCCC(=O)O 1857957 URNZIYXDNHZALG-UHFFFAOYSA-N 242.235 -0.541 0 1 BBAF N=C(NCCN1CCNCC1)c1ccncc1 95594152 SXMXZYNUOOJXPL-UHFFFAOYSA-N 233.319 -0.098 0 1 BBAF c1nnc2nnc(N3CCCCC3)nn12 653821670 LDFMIRYKLOQJGZ-UHFFFAOYSA-N 205.225 -0.095 0 1 BBAF C[C@@](N)(CSCCNC(=N)N)C(=O)O 1772619052 CFLKERIDJSKHSM-SSDOTTSWSA-N 220.298 -0.995 0 1 BBAF Cc1ncc(CN(C=O)CCO)c(N)n1 16052433 PXEGMHGZZOOILN-UHFFFAOYSA-N 210.237 -0.682 0 1 BBAF in-vitro Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[C@@H]2[C@@H]1O 17353970 SDEAOJDQCWVDBI-XJCFNFQFSA-N 249.230 -0.934 0 1 BBAF CNC(=O)CC[C@@H](CC(=O)C(=O)O)C(=O)O 40953749 ALEWEXUFGLXFPP-YFKPBYRVSA-N 231.204 -0.743 0 1 BBAF COc1cncc2nc([C@@H](O)[C@H](O)CO)[nH]c12 586892206 UENFXZMICGIAEX-MUWHJKNJSA-N 239.231 -0.647 0 1 BBAF COc1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2n1 586893216 WTFOKBLEMAIGOY-XPUUQOCRSA-N 239.231 -0.647 0 1 BBAF CC(C)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O 653747700 SDOUZJGXMWXJFF-KATARQTJSA-N 201.266 -0.747 0 1 BBAF C[C@@H]1OC(=O)C=C[C@H](O)C=C[C@@H](O)[C@H]1O 2356718525 XVHODQZCEHEBGN-WHQQTDPMSA-N 214.217 -0.873 0 1 BBAF O=C(O)[C@@H](O)[C@@H](Oc1cccnc1)C(=O)O 238744557 CCVJOCVENMZDAM-NKWVEPMBSA-N 227.172 -0.641 0 1 BBAF COCCn1c(=O)cnc2cnc(OC)nc21 4238813 LIXVKZPVTXLYAN-UHFFFAOYSA-N 236.231 -0.159 0 1 BBAF O[C@H]1[C@H](CNCc2cccs2)NC[C@H]1O 26568468 OKMVGPCMRNTUSN-AEJSXWLSSA-N 228.317 -0.469 0 1 BBAF CN(C)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1O2 28093410 FEZCVPDQFHFYEK-VGRMVHKJSA-N 211.217 -0.271 0 1 BBAF N[C@]1(C(=O)O)C[C@](C(=O)O)([C@@H]2C[C@H]2C(=O)O)C1 101337441 NODBIMHNHGDOAW-FCTYKYKCSA-N 243.215 -0.646 0 1 BBAF Cc1cc2[nH]c([C@@H](O)[C@@H](O)CO)nc2c(C)n1 586889729 LHTALNNCCPYHDH-WPRPVWTQSA-N 237.259 -0.039 0 1 BBAF O[C@H]1C[C@@H](O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]12 299805730 AIQAGOSNRMLVJK-XXFSISAASA-N 244.287 -0.083 0 1 BBAF C[C@H](O)[C@H](O)[C@@]12C(=O)O[C@@H](C=C[C@@H]1C)[C@@H]2O 2356740627 WEOBCXUZBISNCZ-CURTWERRSA-N 228.244 -0.793 0 1 BBAF CC(C)C=c1[nH]c(=O)c(=Cc2c[nH]cn2)nc1O 2356762392 WSMVJCUGOMOMNL-UHFFFAOYSA-N 246.270 -0.536 0 1 BBAF Cc1cn([C@H]2C[C@@H](CO)C[C@@H]2O)c(=O)[nH]c1=O 1635695 UOMIFHHXGMACGF-VGMNWLOBSA-N 240.259 -0.851 0 1 BBAF CN(C)C(=O)OCC[C@H](CO)N(C)C 40935152 ORSVTYNHTMXGMV-MRVPVSSYSA-N 204.270 -0.003 0 1 BBAF CC(NC(=O)[C@@H](N)Cc1cnc[nH]1)=C(O)O 69487056 FIXIUKSPVPYMOM-ZETCQYMHSA-N 226.236 -0.299 0 1 BBAF endogenous,in-vitro CO[C@@H]1O[C@H](COP(=O)(O)O)[C@H](F)[C@@H]1O 253806588 MXBRZMDOXKAGTO-DPYQTVNSSA-N 246.127 -0.834 0 1 BBAF O=C1NC(=O)/C(=C\c2ccc(O)nc2)N1 474607793 KCGRXDLDBDVSCP-ZZXKWVIFSA-N 205.173 -0.033 0 1 BBAF OC[C@H](O)[C@H](O)c1nc2ccnc(O)c2[nH]1 586892019 RUJXAXZDDUTPSR-FSPLSTOPSA-N 225.204 -0.950 0 1 BBAF COc1cc(OC)cc(-n2ncc(=O)[nH]c2=O)c1 29563971 ZVDCNAJIBQLVJN-UHFFFAOYSA-N 249.226 -0.062 0 1 BBAF NC(=O)C[C@@H](N)C(=O)N1CCCC1=C(O)O 69486453 KYBRDHXZEUUTSQ-RXMQYKEDSA-N 229.236 -0.903 0 1 BBAF endogenous,in-vitro CC(=O)Nc1ccn([C@H]2C[C@@H](O)CO2)c(=O)n1 72177174 LCBWYRGPOFZIKH-VXNVDRBHSA-N 239.231 -0.519 0 1 BBAF C[C@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1 238758454 HWMMWMJBUOCCFZ-JMJPHOEXSA-N 216.233 -0.649 0 1 BBAF N[C@H]1C[C@@H]2N[C@@H]3CCCC[C@@H]3N[C@@H]2C[C@@H]1N 23478246 IVGKTVAEYQVELZ-WUFAPUTGSA-N 224.352 -0.324 0 1 BBAF NC(=O)N1C[C@H]1C1=N[C@H](C(=O)O)CS1 28095801 DHXSTMJZWIFEQY-IRRVCYMISA-N 215.234 -0.652 0 1 BBAF COC1=C(OC)[C@@H]([C@@H](O)COC(C)=O)OC1=O 29415029 RMWAIAGHLRZSSP-NKWVEPMBSA-N 246.215 -0.660 0 1 BBAF O=C(O)CCC[C@H](C(=O)O)[C@H](O)C(=O)O 59065716 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O[C@H](CNC1=NCCN1)c1ccc2c(c1)OCO2 169319410 IYQNPXXTQXMXBY-SECBINFHSA-N 249.270 -0.003 0 1 BBAF O[C@@H]1C[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O 169339914 AIQAGOSNRMLVJK-ILAIQSSSSA-N 244.287 -0.083 0 1 BBAF CN1C(=O)CO[C@@H]2CN(C3CCOCC3)C[C@@H]21 2356451369 DKKPDAZGLRHNIU-WDEREUQCSA-N 240.303 -0.293 0 1 BBAF CO[C@@H]1OC(=O)[C@H]2[C@H]3C[C@H](O)[C@@]2(C)OC[C@H]31 2356529618 NGJFTIGDSFYTPY-YIBKKKBWSA-N 228.244 -0.082 0 1 BBAF COC(=O)C=C1C=C[C@@H]2O[C@@](C)(C(N)=O)O[C@H]12 2356582126 CARRZAASGLNADG-JVUFJMBOSA-N 239.227 -0.359 0 1 BBAF O=P(O)(O)C(O)(C1CC1)P(=O)(O)O 5839868 DFAZXWJPWBVRNQ-UHFFFAOYSA-N 232.065 -0.602 0 1 BBAF CN(C)CCO[P@@](=O)(O)OP(=O)(O)O 12503144 QGKJQRINUQGSJM-UHFFFAOYSA-N 249.096 -0.226 0 1 BBAF in-vivo COC(=O)c1cc([C@H]2NC[C@H](O)[C@@H]2O)oc1C 26574502 PWMHDFWOBAXQDM-SFGNSQDASA-N 241.243 -0.259 0 1 BBAF C[C@H]1[C@@H]2O[C@@H]3OC[C@@]1(O)[C@H]1[C@@H]3C(=O)O[C@@H]21 238779022 UCYJAMRRXNXQJP-GEXBLYTOSA-N 212.201 -0.720 0 1 BBAF OC[C@@H](O)[C@@H](O)c1nc2cccnc2[nH]1 586887961 GZCGMMRNGJTATP-RNFRBKRXSA-N 209.205 -0.656 0 1 BBAF CC=Cc1nnnn1[C@@H]1CO[C@H]2[C@H]1OC[C@H]2O 2356305638 SCYLCJYOOYFXBU-GTDKDYCYSA-N 238.247 -0.594 0 1 BBAF C[C@H]1CC[C@@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O 13879093 QFIGEICYFVBHEQ-UNQZSWDGSA-N 232.276 -0.225 0 3 BBAF NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1 95869496 QPFUQHRKAPXHIZ-VWYCJHECSA-N 242.319 -0.230 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C=C1O 101177705 GAZOKWHXZDYRDW-FWOIEVBISA-N 249.230 -0.260 0 1 BBAF C[C@@H]1COC(=O)[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(C)O 2356704307 PEZCHMXCLXLNIE-BCDAVFBBSA-N 200.234 -0.073 0 1 BBAF NC(=O)c1csc([C@H]2O[C@@H](CO)[C@@H]2CO)n1 29551694 FIHYXNYWDSIAPK-QTSITTDLSA-N 244.272 -0.717 0 1 BBAF C1=CN(c2nnc(N3C=CN=CC3)nn2)CC=N1 40822736 IBPXTKSAMGDVLI-UHFFFAOYSA-N 242.246 -0.009 0 1 BBAF CN(C)CCNC(=O)[C@@H]1CSC[C@@H]1C(=O)O 49110593 HSLNUFSRZUUJHJ-SFYZADRCSA-N 246.332 -0.272 0 1 BBAF CCOC(=O)C(O)(CC(=O)OC)CC(=O)OC 203452842 YSUGDASNGKMMQF-UHFFFAOYSA-N 248.231 -0.593 0 1 BBAF N=c1ccn([C@@]23C[C@@H]2C[C@@H](CO)O3)c(O)n1 1857552093 CMXBAGGGFWIPHS-MHYGZLNHSA-N 223.232 -0.478 0 1 BBAF COC(=O)C1=CO[C@H](O)[C@@H]2[C@H](C)OC(=O)C[C@@H]12 6200014 COZKAJSKOQAWLF-AXPQPMNGSA-N 242.227 -0.040 0 1 BBAF biogenic O[C@H]1C[C@H]2[C@H](CCC23OCCO3)[C@H]1O 169352491 SHRSBLICNIQVFA-XSPKLOCKSA-N 200.234 -0.119 0 1 BBAF N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@@H]1O 2356290323 POTGHGYMQVOICU-DEKFOEGESA-N 238.291 -0.776 0 1 BBAF N[C@@H](Cc1c(O)noc1-c1ncc[nH]1)C(=O)O 13764867 MJVXTLMESKYRAU-YFKPBYRVSA-N 238.203 -0.275 0 1 BBAF NC(=O)c1n[nH]nc1-n1nnc2ccccc21 38524772 FYMOGKDTEHLVFW-UHFFFAOYSA-N 229.203 -0.363 0 1 BBAF CC=C(C[C@@H](C)[C@@](O)(CO)C(=O)O)C(=O)O 2356733110 WGBRYLLSVMNVMD-LDWIPMOCSA-N 232.232 -0.149 0 1 BBAF O=C(O)C[C@@H]1CC[C@H]2NC[C@@H](O)COC[C@@H]2O1 95886780 UPNXSRPOUHAKIC-RGOKHQFPSA-N 245.275 -0.642 0 1 BBAF C[C@]12O[C@@H]3OC(=O)[C@H]1[C@H](C[C@@H]2O)[C@H]3CO 49088265 ATFJUGCMEQBNLH-DMJNSNJUSA-N 214.217 -0.736 0 1 BBAF NNS(=O)(=O)c1cccc(OCC(=O)O)c1 98083122 VVMZMMSACFAMLO-UHFFFAOYSA-N 246.244 -0.698 0 1 BBAF CC(C)N[C@H](Cn1ccc(O)nc1=O)C(=O)O 2356648452 BANZKGRZYHOILN-SSDOTTSWSA-N 241.247 -0.600 0 1 BBAF C[C@H]1CC(=O)N=C2N=c3ccccc3=C(O)N21 517416 JKXORZZKAYMBJU-ZETCQYMHSA-N 229.239 -0.080 0 1 BBAF biogenic CO[C@@H]1O[C@]2(C)[C@@H](O)C[C@@H]3[C@H]1COC(=O)[C@@H]32 49088522 NNNNBDAZLGGUIF-NHKRHKHHSA-N 228.244 -0.082 0 1 BBAF Cc1cc(N[C@@H](C(=O)O)[C@H](C)O)nc(N)n1 82060653 PZWAVZJKZKYWFH-CAHLUQPWSA-N 226.236 -0.387 0 1 BBAF OC[C@@H](O)[C@@H](O)c1nc2ccc(Cl)nc2[nH]1 586891907 RGKACNDDELQMRD-IYSWYEEDSA-N 243.650 -0.002 0 1 BBAF CO[C@@H]1C=C(CO)[C@]2(CO)OC(=O)C[C@H]12 2356638186 UWKMXHXTUOGMMZ-MRTMQBJTSA-N 214.217 -0.772 0 1 BBAF C[C@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O 26970398 FNBIMJIROHNRCR-GGUYCOGGSA-N 249.274 -0.705 0 1 BBAF COC(=O)CC/C=C/[C@H](O)[C@H](O)C[C@H](C)O 238767133 NMNGCLCQWMTUMT-XLJKEWBWSA-N 232.276 -0.012 0 1 BBAF O=C(O)[C@@H]1C[C@H]2O[C@H]1[C@H](C(=O)O)[C@H]2C(=O)O 253693092 VILUPVHBJMWDJU-VFUOTHLCSA-N 230.172 -0.740 0 1 BBAF N[C@@H](c1nc2cnncc2[nH]1)C1COC1 587255696 NKQCDAZHFRUHAX-MRVPVSSYSA-N 205.221 -0.001 0 1 BBAF O=C(O)C=CC(=CC(=O)O)[C@@H](O)CC(=O)O 2356345441 QZBAPOXIHSUTHJ-LURJTMIESA-N 230.172 -0.526 0 1 BBAF COC(=O)/C=C\n1c(C)cc(=O)[nH]c1=O 5822923 FDCGQGOKMDOZFM-ARJAWSKDSA-N 210.189 -0.511 0 1 BBAF O=c1ccn([C@@H]2C[C@H](CO)C=C2F)c(=O)[nH]1 13644674 QXZFEGKVBDMAKS-HTRCEHHLSA-N 226.207 -0.057 0 1 BBAF N[C@@H](C(=O)O)[C@@H]1C[C@@H]1CCCP(=O)(O)O 13860886 CCXUCYOTZOPAKB-RRKCRQDMSA-N 237.192 -0.008 0 1 BBAF O=c1ccn(C[C@H]2CC[C@@H](CO)C2)c(=O)[nH]1 39186815 RVOWCRUJJQWQLH-DTWKUNHWSA-N 224.260 -0.055 0 1 BBAF N=c1nnc(=N)c1=NNc1cccc(F)c1 140262429 RZVRCSSMXHYWDQ-UHFFFAOYSA-N 218.195 -0.622 0 1 BBAF C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=COC[C@]1(O)[C@@H]32 257396735 CLHRRLZEKMQHFZ-IBMPOGALSA-N 212.201 -0.816 0 1 BBAF Cc1nccc2[nH]c([C@H](O)[C@H](O)CO)nc12 586886563 BEMWNNHTMIUEHS-VXNVDRBHSA-N 223.232 -0.347 0 1 BBAF CO[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](F)[C@H]1O 40719895 MXBRZMDOXKAGTO-SLPGGIOYSA-N 246.127 -0.834 0 1 BBAF O[C@H]1[C@@H](NCCc2ccccc2)C=C[C@@H](O)[C@@H]1O 261149912 OPYUEAKJOLIWBT-CRWXNKLISA-N 249.310 -0.160 0 1 BBAF C[C@H](NC(=O)OC(C)(C)C)C(=O)C(N)=O 6425539 VMETVXNVLXCEFC-YFKPBYRVSA-N 216.237 -0.046 0 1 BBAF endogenous,in-man Cc1cn(CC[C@@H](O)CCCO)c(=O)[nH]c1=O 26499217 DUXYPEZUIFRQAM-VIFPVBQESA-N 242.275 -0.631 0 1 BBAF Nc1ncnc2c1nc1n2[C@H]2C[C@H](O)[C@H](O2)[C@@H]1O 38327959 MBVGIEDXZGVICG-FXZMZVCPSA-N 249.230 -0.896 0 1 BBAF in-vitro Cc1cncc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c12 586890775 OWUZHSLSWQGEEF-JGVFFNPUSA-N 237.215 -0.255 0 1 BBAF CN(C)C(=O)Cc1nc2c(O)nc(N)nc2[nH]1 587197417 OKPMTMHDOYSAAR-UHFFFAOYSA-N 236.235 -0.729 0 1 BBAF C[C@@H]1C[C@H](O)[C@@H](O)C=C[C@@H](O)CC(=O)O1 2356630306 KYLGPSQYGNCTQJ-HXFLIBJXSA-N 216.233 -0.649 0 1 BBAF O=C(O)[C@H](CO)O[P@](=O)(O)C(=O)O 62233174 PZKDRLLCIDQYJT-REOHCLBHSA-N 214.066 -0.688 0 1 BBAF in-vitro CSCC[C@H](N)C(=O)NC(CO)=C(O)O 100387655 PNZABGPXQPYNBQ-YFKPBYRVSA-N 236.293 -0.540 0 1 BBAF endogenous,in-vitro COC(=O)C[C@]1(O)[C@@H](OC)CC(=O)C[C@H]1OC 2356453511 ATCKDFUQMODIJJ-DOFRTFSJSA-N 246.259 -0.327 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[C@@H]2[C@@H]1O 4822285 SDEAOJDQCWVDBI-SXVXDFOESA-N 249.230 -0.934 0 1 BBAF CC1(C)O[C@H]([C@H]2NCCS2)[C@@H]([C@H](O)CO)O1 31897711 COLGRBAFKIMOOR-HXFLIBJXSA-N 249.332 -0.478 0 1 BBAF CNC(=O)[C@@H]1C[C@H]1c1nc2c(O)ncnc2[nH]1 587235288 MVPXYJXNIMXYTD-RFZPGFLSSA-N 233.231 -0.092 0 1 BBAF CC(C)NC(=O)NC[C@@H]1OC[C@H](N(C)C)[C@H]1O 2356740575 STMMDDMZSVEHLW-LPEHRKFASA-N 245.323 -0.616 0 1 BBAF NCCCC[C@H](NC(=O)[C@H]1CCCN1)C(=O)O 2392311 RVQDZELMXZRSSI-BDAKNGLRSA-N 243.307 -0.563 0 1 BBAF endogenous,in-man Nc1ncnc2c1ncn2/C=C1/CC1(CO)CO 13979084 PXYOVTOZMPOHBK-UQCOIBPSSA-N 247.258 -0.376 0 1 BBAF Cc1cn2nc(S(N)(=O)=O)sc2n1 28220887 VQLOFWKKSUUDFK-UHFFFAOYSA-N 218.263 -0.253 0 1 BBAF Cn1ncc(N2CCOCC2)c(O)c1=O 169335928 MTOLIPLRGRUMTD-UHFFFAOYSA-N 211.221 -0.678 0 1 BBAF COC(=O)C=CC(=O)N[C@H](C)C(=O)OC 2356810226 AXLMQGRRCSKYDG-ZCFIWIBFSA-N 215.205 -0.607 0 1 BBAF Cc1cn([C@@H]2CO[C@H](CO)S2)c(=O)[nH]c1=O 16386 GGTPCAVZUYRRNL-BQBZGAKWSA-N 244.272 -0.575 0 1 BBAF CCN1C=C(C)C=C2C(=O)N[C@H](N)N=C21 27420439 NENPVXRQJYZLBI-SNVBAGLBSA-N 206.249 -0.077 0 1 BBAF Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 95564054 MIOXJFCQNLPGTN-DDHJBXDOSA-N 240.255 -0.187 0 1 BBAF CC(=O)N1C[C@H]2COCCN2C2(CN(C)C2)C1 2356289513 WQKMKIOEBYZBBS-NSHDSACASA-N 239.319 -0.767 0 1 BBAF CC(C)(O)[C@H](O)CC1=C[C@H](O)[C@@](C)(O)C[C@H]1O 2356539713 XSNZMIDQZYGOBQ-SVDPJWKOSA-N 246.303 -0.689 0 1 BBAF Cc1oc([C@@H]2NC[C@@H](O)[C@@H]2O)cc1C(=O)O 26573461 ADUVJHVZQGZMPK-YEPSODPASA-N 227.216 -0.348 0 1 BBAF CC(C)OC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O 28005666 DHBGWXOAFRSYRC-RQJHMYQMSA-N 246.263 -0.755 0 1 BBAF C[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]1NCc1ccccc1 38150410 YZCOUWUUEXAXAH-JUJYEKSXSA-N 237.299 -0.123 0 1 BBAF CC1=N[C@@H]2[C@@H](O)C[C@@H](CO)O[C@@H]2S1 299821658 GGCKYFOMLXFXBX-RULNZFCNSA-N 203.263 -0.012 0 1 BBAF COc1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cn1 586892171 TZMTVQDYKQBUNZ-VXNVDRBHSA-N 239.231 -0.647 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2cnccc2[nH]1 586893809 ZYHMFDFWOBYDDN-SFYZADRCSA-N 209.205 -0.656 0 1 BBAF N=C(N)Nc1cc2[nH]c(=O)[nH]c(=O)c2s1 13479577 PITNPYNKEVGJRQ-UHFFFAOYSA-N 225.233 -0.417 0 1 BBAF CN1CCN([C@H](N=O)c2nonc2N)CC1 169686655 XJSKATRQVWDVSG-QMMMGPOBSA-N 226.240 -0.336 0 1 BBAF Cn1nc(-c2nc3c[nH]c(=N)[nH]c-3n2)c(F)c1O 587154729 DOODKDZGXUMXRU-UHFFFAOYSA-N 249.209 -0.038 0 1 BBAF CCOC(=O)[C@@H]1CNC(=O)C[C@@H]1C(=O)OCC 24927 UQEOQUSKESWWGY-JGVFFNPUSA-N 243.259 -0.135 0 1 BBAF NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H]2CO)n1 29551697 FIHYXNYWDSIAPK-UBKIQSJTSA-N 244.272 -0.717 0 1 BBAF CS[C@@H]1S[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 29568991 NWGWQAPJOHZNQR-BNWJMWRWSA-N 210.320 -0.107 0 1 BBAF N[C@@H](CCC[C@@H](N)C=CC(=O)O)C(=O)O 2356447804 FTURRFKSEXSDAJ-RQJHMYQMSA-N 216.237 -0.463 0 1 BBAF C[C@@H]1[C@H]2O[C@H]3OC[C@]1(O)[C@@H]1[C@@H]3C(=O)O[C@@H]21 2356668550 UCYJAMRRXNXQJP-FYFIJVONSA-N 212.201 -0.720 0 1 BBAF COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C#N 13838828 XIBVKDNMAXNYNS-YUMQZZPRSA-N 225.248 -0.390 0 1 BBAF O=C(/C=C/c1cc(=O)c(O)co1)OCCO 40933710 VUHIJPMABQYQGR-OWOJBTEDSA-N 226.184 -0.106 0 1 BBAF CO[C@H]1[C@H]2CCO[C@@H]3OC[C@](O)([C@@H]1O)[C@@H]23 95909894 OKLIAPLLOUMEOG-IWSVPVBZSA-N 216.233 -0.884 0 1 BBAF biogenic,in-vitro C[C@@H]1C=C[C@H](O)[C@@H]2O[C@@]3(C)OC(=O)[C@@]12[C@H]3O 2356723153 ZMFMHHDPSXFPHY-JLOHJIJVSA-N 226.228 -0.428 0 1 BBAF CCCNCC(P(=O)(O)O)P(=O)(O)O 29061589 YFFJUBPLIKXHAO-UHFFFAOYSA-N 247.124 -0.333 0 1 BBAF in-vivo COCn1cc(CCO)c(OC)nc1=O 82153147 YOPJSJSYLCNKRX-UHFFFAOYSA-N 214.221 -0.609 0 1 BBAF N=C(N)NCCC[C@H](N)C(=O)CCC(=O)O 98209271 AVCUSSJSPSVBEK-LURJTMIESA-N 230.268 -0.989 0 1 BBAF in-vitro OC[C@@H](O)[C@H](O)c1nc2cccnc2[nH]1 586887962 GZCGMMRNGJTATP-RQJHMYQMSA-N 209.205 -0.656 0 1 BBAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ncc[nH]c-2n1 587970372 GEPLEZLPNUIETG-ZXFHETKHSA-N 248.198 -0.197 0 1 BBAF CN(C)[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@@H]1O 2356294891 FFAIUNMBPLNUQS-ILAIQSSSSA-N 239.275 -0.530 0 1 BBAF C=C(O[C@H]1C=C(C(=O)O)C=C[C@H]1N)C(=O)O 3869295 OIUJHGOLFKDBSU-SFYZADRCSA-N 225.200 -0.122 0 1 BBAF biogenic O=c1[nH]c(N2CCOCC2)c(Cl)c(=O)[nH]1 14972679 XNTFHFBBZXDZLD-UHFFFAOYSA-N 231.639 -0.447 0 1 BBAF O=C(O)[C@]1(O)CS[C@](O)(C(=O)O)CS1 95593637 GYZMXMSJOZUNEQ-WDSKDSINSA-N 240.258 -0.987 0 1 BBAF CC(C)[C@H](N)C(=O)NC(=C(O)O)[C@@H](C)O 100388878 LJRUHLUCBWHPHN-RITPCOANSA-N 218.253 -0.248 0 1 BBAF endogenous,in-vitro C1CN2CCN3CCN4CCN1[PH]243 150625681 YQJOPAPDAYPTND-UHFFFAOYSA-N 200.226 -0.341 0 1 BBAF CC(C)[C@H](NC(=O)[C@@H](N)CCCN)C(=N)N 2356493527 VWMHHNLTLJJMOG-YUMQZZPRSA-N 229.328 -0.871 0 1 BBAF CO[C@H]1O[C@@]2(C)[C@H](O)C[C@H]3[C@H]1COC(=O)[C@H]32 2356843606 NNNNBDAZLGGUIF-SZRYYMEFSA-N 228.244 -0.082 0 1 BBAF CC1(C)ON=C(C(=O)O)[C@H]1C[C@H](N)C(=O)O 13586666 QFYVOIQOEHMUCW-UHNVWZDZSA-N 230.220 -0.346 0 1 BBAF C[C@H](O)CC[C@@H]1CC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12 28654741 CGZUVSCEWJVPBT-VQJPJQAJSA-N 245.319 -0.923 0 1 BBAF COC(=O)[C@H](C(=O)O)[C@@H]1CCC2=C1[C@H](O)OC2 85798750 XNIJPPBKASPAIZ-CDOJRTKCSA-N 242.227 -0.085 0 1 BBAF endogenous,in-man CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 200864972 NVPHCPSHUAUQSI-FMDGEEDCSA-N 232.305 -0.466 0 1 BBAF C[C@@H]1CC(=O)N(CN2CCN(C)CC2)C1=O 1772604959 PGMWMVLCZHIRGS-SECBINFHSA-N 225.292 -0.414 0 1 BBAF CS[C@]1(C)C(=O)NC(=O)C(=O)N1C 2356721664 LLTTXBHVSXYWOG-SSDOTTSWSA-N 202.235 -0.820 0 1 BBAF Nc1nccc2c1ncn2[C@H]1C=C[C@H](O)[C@@H]1O 53277071 UJJIREDPTVPNLW-OYNCUSHFSA-N 232.243 -0.154 0 1 BBAF CC(=O)O[C@@H]1[C@@H]2CC[C@@H](C(=O)O)N2[P@@]1(=O)O 169300575 OBIOQWMILULEFX-HAFWLYHUSA-N 249.159 -0.008 0 1 BBAF C[C@@H](O)C(=O)n1cnc2c(O)ncnc21 169324922 XEKQEABOXANAAC-SCSAIBSYSA-N 208.177 -0.447 0 1 BBAF OC[C@@H](O)[C@@H](O)c1nc2ccnc(O)c2[nH]1 586892021 RUJXAXZDDUTPSR-IYSWYEEDSA-N 225.204 -0.950 0 1 BBAF COCC(=O)Cc1nc2c(O)nc(O)nc2[nH]1 587563097 LMRHSIHJILMJQM-UHFFFAOYSA-N 238.203 -0.478 0 1 BBAF CCCCC[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1CO 1772604125 HEXGKPRMUKYMCW-YTWAJWBKSA-N 217.309 -0.131 0 1 BBAF CC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O 1857600192 AKAOAKWWLATAPK-VIFPVBQESA-N 249.031 -0.156 0 1 BBAF CC(=N)NCC[S@@](=O)CC[C@H](N)C(=O)O 40510690 NNZROOPGKWVHJB-NZFNHWASSA-N 235.309 -0.876 0 1 BBAF N=C1NC(=O)/C(=C/c2c[nH]c(=O)[nH]c2=O)S1 73157554 NNMCXOVNDAAFKV-RJRFIUFISA-N 238.228 -0.798 0 1 BBAF O=c1nc(O)ccn1[C@@]12C[C@@H]1C[C@@H](CO)O2 1857548478 PWWBUWWEPIIAHP-MHYGZLNHSA-N 224.216 -0.597 0 1 BBAF N[C@H](Cc1c(O)noc1-c1ncc[nH]1)C(=O)O 13764870 MJVXTLMESKYRAU-RXMQYKEDSA-N 238.203 -0.275 0 1 BBAF N[C@@H](C(=O)O)[C@H]1C[C@@H]1CP(=O)(O)O 13860876 KMNZLBWABFCIMW-MROZADKFSA-N 209.138 -0.788 0 1 BBAF Cc1ccc2c(c1)[n+]([O-])c(CCO)n[n+]2[O-] 28868056 BRGSTMVQQPFZEN-UHFFFAOYSA-N 221.216 -0.655 0 1 BBAF OC[C@H]1O[C@H](CNC2CCCC2)[C@@H](O)[C@@H]1O 40847478 UTBLTVCGVZQHJS-GWOFURMSSA-N 231.292 -1.000 0 1 BBAF NCC(=O)NC(CCC(=O)O)=C(O)O 69486917 YEHIPRYZPYWGOJ-UHFFFAOYSA-N 204.182 -0.789 0 1 BBAF endogenous,in-vitro CC(C)C[C@@H](N)C(=O)NC(CO)=C(O)O 100387340 TZXZMZCCXFKKQT-ZCFIWIBFSA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro CN/C(=C\[N+](=O)[O-])NC[C@@H]1CCO[C@H]1OC 103291946 JRFLBJOMTPPIPQ-PTEBFVFZSA-N 231.252 -0.120 0 1 BBAF OC[C@H](O)[C@@H](O)c1nc2cccnc2[nH]1 586887960 GZCGMMRNGJTATP-NKWVEPMBSA-N 209.205 -0.656 0 1 BBAF N[C@H](Cc1c(-c2ccccn2)o[nH]c1=O)C(=O)O 13780068 HLLHATMIFIDOOV-SSDOTTSWSA-N 249.226 -0.016 0 1 BBAF COCc1cc(O)n2nc(NC(C)=O)nc2n1 18085901 MHLREAFDTAOVJZ-UHFFFAOYSA-N 237.219 -0.065 0 1 BBAF COC(=O)[C@H]1[C@@H](O)O[C@@H]2OC[C@]3(O)C=C[C@H]1[C@H]23 34769076 QEGAWOPOQXLXMR-NERBKRFESA-N 242.227 -0.986 0 1 BBAF Oc1nc(O)c2nc(CC3OCCO3)[nH]c2n1 586907347 FXLAFOCDSKITBU-UHFFFAOYSA-N 238.203 -0.321 0 1 BBAF Nc1nc2c(ncn2/C=C2/C[C@H]2CO)c(=O)[nH]1 3842503 BGLCIGGDZYNYIQ-YTGOSFIHSA-N 233.231 -0.445 0 1 BBAF C=Cc1cn(CCC(CO)CO)c(=O)[nH]c1=O 26741713 FCCFPQTWFLVBCU-UHFFFAOYSA-N 240.259 -0.830 0 1 BBAF NC(=O)C1=NC(c2cccnc2)=NC1=O 200506282 DIUQFKFPDAZVAP-UHFFFAOYSA-N 202.173 -0.705 0 1 BBAF COc1ccccc1O[C@H](O)[C@@H](O)CO 238749278 SUOLNJBIQBYKHR-XVKPBYJWSA-N 214.217 -0.254 0 1 BBAF C=c1oc(=O)cc(OC)c1=C[C@H](O)CC 2356723457 KAZFYABALURVIB-MRVPVSSYSA-N 210.229 -0.390 0 1 BBAF C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 13454886 WWXGAYAYPQEAGA-GCXDCGAKSA-N 249.274 -0.289 0 1 BBAF O=C1[C@@H](O)[C@H](O)[C@H](O)CN1Cc1ccccc1 45506588 MECCYBVTZNHJMA-MXWKQRLJSA-N 237.255 -0.889 0 1 BBAF N[C@@H](CP(=O)(O)O)c1nc2cncnc2[nH]1 586920703 VNHFZCSNOTUIMV-BYPYZUCNSA-N 243.163 -0.470 0 1 BBAF OCCc1ccc2c(O)nc(O)nc2n1 587561648 USWWQFAFBCKKJJ-UHFFFAOYSA-N 207.189 -0.029 0 1 BBAF C[C@H]1CC[C@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O 15962560 QFIGEICYFVBHEQ-HWUMTFDVSA-N 232.276 -0.225 0 3 BBAF Nc1nc(=O)n([C@H]2C=C(F)[C@@H](CO)O2)cc1F 3581682 ZLPXROLFQUPNHI-RNFRBKRXSA-N 245.185 -0.292 0 1 BBAF CC[C@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN2C1 5834749 TYUMNOPLNHWOHH-VAPHQMJDSA-N 201.266 -0.817 0 1 BBAF Nc1ncnc2c1ncn2C[C@@H]1CC1(CO)CO 5941358 MRLRFSHVHCTMRT-ZETCQYMHSA-N 249.274 -0.601 0 1 BBAF CC(C)(O)/C=C/C1=C[C@@H](O)[C@@H]2O[C@@H]2[C@H]1O 27098933 CCOPJWRKCOSTGB-QRSKOWNHSA-N 212.245 -0.257 0 1 BBAF Cn1cnc2c(Nc3nnn[nH]3)ncnc21 98084593 MPPSPHNXWJRVTO-UHFFFAOYSA-N 217.196 -0.380 0 1 BBAF O=C(O)[C@@H]1C[C@@]2(C(=O)O)C=C[C@H]3[C@@H](C2)[N@@]13 1857743986 XOTORTKXIXYKNQ-JKKWTZJKSA-N 209.201 -0.073 0 1 BBAF CO[C@H](C1=C[C@H]([C@@H](C)O)OC1=O)[C@@H](C)O 2356620135 GIDACBQCHAAPHA-GCXDCGAKSA-N 216.233 -0.385 0 1 BBAF O=C(O)COc1noc2c1C[C@@H](C(=O)O)NC2 13755631 PRZFFXAQUJCEHR-YFKPBYRVSA-N 242.187 -0.763 0 1 BBAF OCC1=Nc2c(O)nc(S)nc2N[C@H]1O 169333104 PIRRJYDVCQNZDH-YFKPBYRVSA-N 228.233 -0.720 0 1 BBAF CO[C@H](C1=C[C@H]([C@H](C)O)OC1=O)[C@@H](C)O 2356620137 GIDACBQCHAAPHA-LWIVVEGESA-N 216.233 -0.385 0 1 BBAF C[C@](F)(CO)[C@H](O)/C=C/P(=O)(O)O 58639091 FDKJTMXXMPIUAL-QQTLEDFYSA-N 214.129 -0.241 0 1 BBAF in-vitro C[C@@H]1O[C@H](OCCC(=O)O)[C@H](O)C[C@H]1O 2356440822 RYYMJVGKZLQYPG-SZACMFPPSA-N 220.221 -0.666 0 1 BBAF CC(C)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC1=O 2356790533 FRRDNUIIZDKPFD-DSYKOEDSSA-N 200.238 -0.994 0 1 BBAF O=C(O)[C@@H]1C[C@]2(C(=O)O)C=C[C@@H](O)[C@@H](C2)O1 5851130 KRZHNRULRHECRF-JQCUSGDOSA-N 228.200 -0.380 0 1 BBAF in-vivo CC(=O)n1cc(C[C@@H](C)O)c(=O)[nH]c1=O 6443145 ZLTGXRGAMRHQCK-RXMQYKEDSA-N 212.205 -0.880 0 1 BBAF CNC(=O)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12 45498808 DEDWFQACIHPQHF-BDVNFPICSA-N 248.191 -0.915 0 1 BBAF in-vivo CC(C)[C@@H](N)C(=O)NC(=C(O)O)[C@H](C)O 100388873 LJRUHLUCBWHPHN-NTSWFWBYSA-N 218.253 -0.248 0 1 BBAF endogenous,in-vitro CC(C)N1C(=S)N=C2[C@@H]1C(=O)NC(=O)N2C 102903133 GPPWUFQLDWDLNF-RXMQYKEDSA-N 240.288 -0.056 0 1 BBAF CC=C[C@H]1[C@H]2C[C@@]3(O)O[C@@](C)(O2)C(=O)[C@H]1[C@@H]3O 2356424964 APIXJZVCGREBPH-POGXCBBSSA-N 240.255 -0.038 0 1 BBAF Nc1c[n+](Cc2nc(O)nc(O)c2Cl)c[nH]1 101029116 QHHNYUXUMNUIHN-UHFFFAOYSA-O 242.646 -0.213 0 1 BBAF CC(=O)NC1([C@H](N)N=O)CCN(C)CC1 957693734 WJQXKWQOLDZHGQ-MRVPVSSYSA-N 214.269 -0.362 0 1 BBAF O=c1[nH]c(=O)n([C@@H]2C=C(CO)CO2)cc1F 13918067 QPILBHWFJIMNQO-ZETCQYMHSA-N 228.179 -0.877 0 1 BBAF Nc1nc(NCC2(CO)CCC2)cc(=O)[nH]1 17258603 QDGWGQSZYDAIBX-UHFFFAOYSA-N 224.264 -0.073 0 1 BBAF O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)O2)cc1Cl 29416852 DCPCHBMAICQGGJ-WDSKDSINSA-N 248.622 -0.946 0 1 BBAF C[C@@H]1O[C@H](O)[C@H](O)[C@@H]2OC(C)(C)O[C@@H]12 219050458 SUUCYSBBOBCNDI-BJNUKLAGSA-N 204.222 -0.396 0 1 BBAF CN(C)CCO[P@@](=O)(O)OC[C@H](O)CO 33975913 KYLYEZUDQSQIRP-SSDOTTSWSA-N 243.196 -0.965 0 1 BBAF Nc1ncc(-c2nc3cnncc3[nH]2)c(O)n1 587253254 FXTAKWIVPVPATR-UHFFFAOYSA-N 229.203 0.098 0 1 BBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](N)[C@H]1O 2356296338 LRZJAKVBICDMGS-SPFKKGSWSA-N 225.248 -0.824 0 1 BBAF C[C@@H]1CC[C@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O 8801891 QFIGEICYFVBHEQ-APLZJWDSSA-N 232.276 -0.225 0 3 BBAF CC(C)[C@H](CNO)C(=O)NCCC(=O)O 26260379 BXMYBDDKXCHAOE-ZETCQYMHSA-N 218.253 -0.172 0 1 BBAF COC1=C(OC)[C@H]([C@@H](O)COC(C)=O)OC1=O 29415032 RMWAIAGHLRZSSP-BQBZGAKWSA-N 246.215 -0.660 0 1 BBAF NC(=O)c1csc([C@H]2C[C@H](CO)[C@@H]2CO)n1 29551688 YJAVNLLGOSYZBN-VQVTYTSYSA-N 242.300 -0.054 0 1 BBAF C[C@H](C[P@](=O)(O)[C@@H](N)CC(=O)O)C(=O)O 2047801 NJOTXUMMTTYQMQ-RFZPGFLSSA-N 239.164 -0.263 0 1 BBAF in-vivo O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)C[C@H]2F)cc1F 5808072 UBORYGFEGAKOOC-LRMHIPNDSA-N 248.185 -0.706 0 1 BBAF COCC(=O)N(CCCN)CCCCN 299841432 ZUUQOGADEGDCFX-UHFFFAOYSA-N 217.313 -0.451 0 1 BBAF CC(C)C[C@]1(C(N)=O)NC(=O)C[C@]1(C)O 2356335075 SNBONYSNCLHAOU-VHSXEESVSA-N 214.265 -0.473 0 1 BBAF Nc1ccnc2c1nnn2[C@@H]1CO[C@H](CO)C1 27109438 CSWYIFAMPRGGMY-BQBZGAKWSA-N 235.247 -0.269 0 1 BBAF Nc1ncc2ncn(/C=C3/CC3(CO)CO)c2n1 84603686 YJSKWTGXALYVDY-CLTKARDFSA-N 247.258 -0.376 0 1 BBAF Nc1nc(C(=O)OCP(=O)(O)O)co1 164585728 HYWMTSVUDQKOAZ-UHFFFAOYSA-N 222.093 -0.451 0 1 BBAF C[C@H]1O[C@H]1/C=C/C(=O)OC[C@H]1COC(=O)[C@H]1O 238737307 MDZROSJVVHMKCB-IHPZTQSASA-N 242.227 -0.593 0 1 BBAF CC1(C)O[C@@H]2[C@H](O)[C@@H](CO)O[C@]2(C(F)F)O1 254081073 XJISWBRFPIQWMB-JEMLMZEFSA-N 240.202 -0.149 0 1 BBAF Nc1cc2nc(C[C@H](O)CC(=O)O)[nH]c2cn1 586887055 DFDLKQNWVVZTBV-YFKPBYRVSA-N 236.231 -0.082 0 1 BBAF CC1=CN([C@@H]2C[C@H](O)[C@H](CO)O2)C(=O)NC1 40449693 WITZMRTVNXDDGX-CIUDSAMLSA-N 228.248 -0.616 0 1 BBAF COC(=O)CC(=O)N1CC(OC)=CC1=O 103028526 QFDFMHMKTYOZIE-UHFFFAOYSA-N 213.189 -0.551 0 1 BBAF C[C@H](CO)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O 169297074 FZUGPCWEVDLLAE-SYHAXYEDSA-N 225.244 -0.470 0 1 BBAF C[C@]1(O)C[C@@H](C(N)=O)N=C1c1ncccc1O 14708693 LKXKFHREZIJJTA-KGFZYKRKSA-N 235.243 -0.415 0 1 BBAF O=c1[nH]c(=O)n(CCc2cccc(O)c2)nc1O 143791127 KSJRGIGUGWMMBD-UHFFFAOYSA-N 249.226 -0.415 0 1 BBAF O=C(O)[C@H]1[C@H]2CC[C@H](OC2=O)[C@@H]1C(=O)O 169371754 MKDNIRLOBRPWKP-VANKVMQKSA-N 214.173 -0.277 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)[C@H]1O 253634210 QOXOGYINHIMTRG-LKEWCRSYSA-N 249.274 -0.287 0 1 BBAF Nc1nc(OC[C@H]2CCC(=O)N2)c2nc[nH]c2n1 5955002 UYPMMHCTXQIWDX-RXMQYKEDSA-N 248.246 -0.408 0 1 BBAF in-vivo O[C@H]1O[C@H](CSC(F)F)[C@@H](O)[C@H]1O 13544497 IPRLVVIDWSWLGS-AIHAYLRMSA-N 216.205 -0.619 0 1 BBAF C[C@@H]1[C@@H](O)[C@H](O)C(=O)O[C@H]1[C@H]1COC(C)(C)O1 29390978 VXTHCDMOAQHLBA-GOFVFXDOSA-N 246.259 -0.579 0 1 BBAF CCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O 84652311 XNFZUXIQHILACT-ZNSHCXBVSA-N 249.376 -0.036 0 1 BBAF O=C(O)C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1 95886778 UPNXSRPOUHAKIC-QEYWKRMJSA-N 245.275 -0.642 0 1 BBAF C[C@](O)(Cc1cc(=O)[nH]c(=O)[nH]1)C(F)(F)F 28655557 MPDUUZKURNTULP-ZETCQYMHSA-N 238.165 -0.081 0 1 BBAF C[C@@H](CO[N+](=O)[O-])NC(=O)[C@H]1CSC(=O)N1 29323430 FKXIFERJNLWUMJ-CRCLSJGQSA-N 249.248 -0.476 0 1 BBAF N[C@H](CCC(=O)O)C(=O)NC=C(O)O 69486828 JXUCOCYHXZMLKD-SCSAIBSYSA-N 204.182 -0.790 0 1 BBAF endogenous,in-vitro CC(C)=CCN1CC[C@@H](O)[C@H](O)[C@H]1CO 473179389 IKIFNFUKNFLXAP-GMTAPVOTSA-N 215.293 -0.259 0 1 BBAF C[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356485859 VQZVOFZWXBQLCG-HPFNVAMJSA-N 234.248 -0.277 0 1 BBAF COC(=O)C1=CO[C@H](O)[C@@H]2C(C)=C[C@@H](O)[C@@]12O 2356331105 VLRPMHXSYJTZAU-IFFSRLJSSA-N 242.227 -0.940 0 1 BBAF COC(=O)[C@@H]1COC(=O)[C@@H]2[C@@H]1[C@@H](O)C[C@]2(C)O 2356691544 OBLNJNBQSMDQKK-WEVKYIICSA-N 244.243 -0.920 0 1 BBAF O=P(O)(O)C(NC1CCC1)P(=O)(O)O 5839798 UNLQCNUHOMXEEC-UHFFFAOYSA-N 245.108 -0.233 0 1 BBAF Nc1ncnc2c1nnn2[C@@H]1CO[C@@H](CO)C1 27109402 QZCMHOFGDPTVHI-NTSWFWBYSA-N 236.235 -0.874 0 1 BBAF CC[C@@H](O)[C@H](O)[C@@H]1C[C@](O)(OC)CC(=O)O1 1857580844 MRRWNBJIBVDCET-KKHAAJSZSA-N 234.248 -0.841 0 1 BBAF Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCN)c1 23247641 DTZKWWOYTUJCTB-JQWIXIFHSA-N 249.362 -0.349 0 1 BBAF CCCCN[C@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O 36351307 VEFFJLJNXUYJBT-KJPMQGKISA-N 217.309 -0.133 0 1 BBAF O=C1O[C@@H]2C[C@@]3(C(=O)O)C[C@@H]1[N@@]1[C@@H](C3)[C@H]21 1857744161 XWPZPMCIGWTYLF-ZTHYRYGISA-N 209.201 -0.398 0 1 BBAF COC[C@H](O)[C@@H]1OC(=O)N[C@H](OC)[C@H]1OC 2356627790 WLNLDYRAUQYSEI-DKXJUACHSA-N 235.236 -0.910 0 1 BBAF C[P@](=O)(O)N[C@@H](CCC(=O)O)C(=O)O 29317840 XVXVUGZUKCQIOK-BYPYZUCNSA-N 225.137 -0.291 0 1 BBAF N=c1[nH]cc2nc(COCC(=O)O)nc-2[nH]1 587562796 GBMOZBLSIOBWCJ-UHFFFAOYSA-N 223.192 -0.682 0 1 BBAF O=CNCCNC[C@H](O)COc1ccccc1 28260718 SEACZQLMSXGARM-NSHDSACASA-N 238.287 -0.238 0 1 BBAF CC(C)[C@@H](N)C(=O)NC(=C(O)O)[C@@H](C)O 100388870 LJRUHLUCBWHPHN-PHDIDXHHSA-N 218.253 -0.248 0 1 BBAF endogenous,in-vitro CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@@H]1C(C)C 169353551 OHDOBRVOYMCXBM-NKWVEPMBSA-N 227.264 -0.365 0 1 BBAF CC=C1C2=C[C@H](O)CN3C(=O)O[C@H]([C@@H]1O)[C@@H]23 2356744321 VVZZZOPRFXGZHF-MPSSQSJQSA-N 223.228 -0.203 0 1 BBAF CC(=O)N[C@@H](CCC(O)=CNN)C(=O)O 2356813806 BURDLUNLXXGEKV-ZETCQYMHSA-N 217.225 -0.781 0 1 BBAF CCCN1CCC(=O)N(CCO)CC1 15935014 IXZZROGJXIUHCN-UHFFFAOYSA-N 200.282 -0.077 0 3 BBAF Cc1cn([C@@H]2CO[C@@H](CO)C2)c(=O)[nH]c1=O 26151696 HOKZCKKHTJPEMZ-JGVFFNPUSA-N 226.232 -0.833 0 1 BBAF Nc1nccc2nc([C@]3(N)CCOC3)[nH]c12 587248496 RECYCBRWNOHRRF-JTQLQIEISA-N 219.248 0.114 0 1 BBAF CC=C(C[C@H](C)[C@](O)(CO)C(=O)O)C(=O)O 2356733112 WGBRYLLSVMNVMD-QUBYGPBYSA-N 232.232 -0.149 0 1 BBAF OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H]1O 95563337 WGXGAGYAVHVYBN-DBIOUOCHSA-N 242.227 -0.790 0 1 BBAF NCCOCc1nc2c(O)nc(S)nc2[nH]1 587246478 RKVFOYGCYXGUTC-UHFFFAOYSA-N 241.276 -0.178 0 1 BBAF C[C@@H](O)C[C@@]12COC[C@@H](C[C@@H]1O)C(=O)O2 2356493751 FLEGSIOUCMKIGT-BDNRQGISSA-N 216.233 -0.550 0 1 BBAF CC(=CC[C@@H](O)C(C)(C)O)[C@H](O)CO 2356554509 QJGNMNVVLILWRD-RKDXNWHRSA-N 204.266 -0.192 0 1 BBAF CC(=O)N[C@@H]1[C@@H](CO)O[C@@H]2OC(C)(C)O[C@@H]21 1653594 NGDMCQAAEDAQDO-FNCVBFRFSA-N 231.248 -0.640 0 1 BBAF C/C(=C\C[C@H](O)C(C)(C)O)[C@H](O)CO 15120789 QJGNMNVVLILWRD-CNTVWIKJSA-N 204.266 -0.192 0 1 BBAF endogenous,in-man O=C(O)[C@H]1C[C@H](Sc2nnn[nH]2)CCN1 27307061 PTWVXQNAYWUYSZ-RFZPGFLSSA-N 229.265 -0.503 0 1 BBAF OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCCO2)O1 13879092 JGQGCDRSYLUANL-VLEAKVRGSA-N 232.276 -0.224 0 3 BBAF C[C@@H]1O[C@@H]1/C=C/C(=O)OC[C@@H]1COC(=O)[C@@H]1O 13461288 MDZROSJVVHMKCB-BKJOLJEDSA-N 242.227 -0.593 0 1 BBAF in-vitro Nc1ncnc2c1ccn2[C@H]1CO[C@@H](CO)O1 13974265 OZOBZSULJCYGKH-HTQZYQBOSA-N 236.231 -0.123 0 1 BBAF CC(C)[C@H]1C[C@H](O)[C@@](C)(O)[C@@H](O)[C@@H]1O 14588500 YFASMKQYOXGOCQ-MQIGXGKASA-N 204.266 -0.504 0 1 BBAF O=c1[nH]c(=O)n([C@H]2C[C@@H](F)[C@H](CO)O2)cc1F 34316707 BTDNMVIVIFYUGE-PRMYIZFSSA-N 248.185 -0.706 0 1 BBAF CC[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@@]2(C)[C@]1(C)O 2356504330 MZAWEUBNWUGAAB-BAMVVWIKSA-N 232.276 -0.369 0 1 BBAF Cc1cn(/C=C2\C[C@]2(F)CO)c(=O)[nH]c1=O 28639300 OYRBYBVEHLIDQD-QBBOHKLWSA-N 226.207 -0.210 0 1 BBAF Cc1cc(N[C@H](CC(=O)O)C(=O)O)nc(N)n1 82060664 XFCIEHIXWRIPDJ-RXMQYKEDSA-N 240.219 -0.293 0 1 BBAF CN(C)C1CSC(C(N)=O)(C(N)=O)SC1 39612632 XQOSRZXGMUZXAJ-UHFFFAOYSA-N 249.361 -0.937 0 1 BBAF CN(C)C(=O)Cc1nc2c[nH]c(=N)[nH]c-2n1 587197671 SCHKWRRLBHPGON-UHFFFAOYSA-N 220.236 -0.652 0 1 BBAF Cc1cn([C@H]2C=C(CO)CO2)c(=O)[nH]c1=O 6521226 IHXUUDGAQRWVGF-MRVPVSSYSA-N 224.216 -0.707 0 1 BBAF Cc1c(N)nc([C@H](N)CC(=O)O)nc1C(=O)O 13437791 MWNLVWUVGCROKL-SCSAIBSYSA-N 240.219 -0.460 0 1 BBAF N[C@@H](CCC(=O)O)C(=O)OC[C@H]1CCCN1 26396127 HELBZSXZATWLCE-SFYZADRCSA-N 230.264 -0.526 0 1 BBAF CC(C)C(NC(=O)[C@@H](N)CO)=C(O)O 69487963 BYXUBZRFEMDULL-YFKPBYRVSA-N 204.226 -0.637 0 1 BBAF endogenous,in-vitro CC(C)CC(NC(=O)[C@H](N)CC(N)=O)=C(O)O 100386072 QOVWDIIAPQZHBJ-ZCFIWIBFSA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro O=C(O)[C@H]1C[C@@H](CCc2nn[nH]n2)CCN1 3796221 OGDQEHQWABDAOK-NKWVEPMBSA-N 225.252 -0.415 0 1 BBAF C[C@H](N)C(=O)N[C@H](C1CCC1)P(=O)(O)O 26289009 NWQOZZPGYDDEIR-XNCJUZBTSA-N 236.208 -0.246 0 1 BBAF O=P(O)(O)O[C@H]1CC[C@H](CO)[C@H]1O 29562456 JXOISXROZPORMM-NGJCXOISSA-N 212.138 -0.773 0 1 BBAF O=C(O)[C@H](O)[C@@H](O)c1nc2cccc(O)c2[nH]1 586889022 LBKLUEYWNJCSNT-HTQZYQBOSA-N 238.199 -0.253 0 1 BBAF C/C=C/C=c1\[nH]c(=O)/c(=C/CC)[nH]c1=O 28012329 BMYBMEUDZORUJD-CZPVTHQTSA-N 206.245 -0.390 0 1 BBAF O=C(O)[C@H](O)[C@H](O)c1nc2ccc(O)cc2[nH]1 586891283 POPSKGCZVURPJH-JGVFFNPUSA-N 238.199 -0.253 0 1 BBAF COC(=O)C1=CO[C@@H](O)[C@H]2C(CO)=CC[C@@H]12 36389501 AZKVWQKMDGGDSV-OVYXKVPISA-N 226.228 -0.053 0 3 BBAF biogenic,in-vitro CC(=O)N(C)[C@H]1[C@H](CO)O[C@@H]2OC(C)(C)O[C@H]12 14419058 VVGYZPFQNXFRBL-AXTSPUMRSA-N 245.275 -0.298 0 1 BBAF COC(=O)[C@H](C(=O)O)[C@@H]1CCC2=C1[C@@H](O)OC2 15253254 XNIJPPBKASPAIZ-ZYAQMDEOSA-N 242.227 -0.085 0 1 BBAF endogenous,in-man COC[C@H]1O[C@@H](O)[C@H](OC)[C@@H](OC)[C@H]1OC 38313594 AQWPITGEZPPXTJ-SOYHJAILSA-N 236.264 -0.605 0 1 BBAF O=C1O[C@H](/C=C/CO)[C@@H](O)/C1=C\C=C\CO 48999389 IKZVKSMJMBFFAC-ISKCKYDESA-N 226.228 -0.704 0 1 BBAF Nc1ncnc2c1nnn2[C@@H]1CO[C@H](CO)C1 27109404 QZCMHOFGDPTVHI-WDSKDSINSA-N 236.235 -0.874 0 1 BBAF CC(=O)O[C@@H]1OC(=O)[C@](O)(C(C)=O)[C@@H]1C 27849678 DUELKESNBYQUIG-BTDYQHFOSA-N 216.189 -0.611 0 1 BBAF O=c1[nH]cnc2ncn([C@H]3C=C[C@@H](CO)O3)c12 29389199 KEGOFRISRCEFAF-NKWVEPMBSA-N 234.215 -0.435 0 1 BBAF CO[C@H]1OC(=O)[C@@H](OC)[C@@H](OC)[C@@H]1OC 31896309 FMBCKALBVPWSTF-XKBZYTNZSA-N 220.221 -0.439 0 1 BBAF C[C@H](O)CC[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12 34429016 CGZUVSCEWJVPBT-HDYISPSHSA-N 245.319 -0.923 0 1 BBAF COC(=O)c1ccc([C@H](O)[C@@H](O)CO)cc1 72124362 YCYRSRUCYIDFRI-UWVGGRQHSA-N 226.228 -0.140 0 1 BBAF C[C@@H](CO)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O 169297073 FZUGPCWEVDLLAE-OFPUPOEVSA-N 225.244 -0.470 0 1 BBAF CC=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2[C@@H](O)[C@H]1O 2356442521 FSPSHRLHLBMPJA-ZPASOGBRSA-N 228.244 -0.387 0 1 BBAF O=C(O)C(=O)C[C@@]1(C(=O)O)C=C[S@](=O)CC1 62592274 CASDQHBWCWAVHW-JDNHERCYSA-N 246.240 -0.233 0 1 BBAF in-vitro NC1=NC(=O)[C@H]2NC=C(Cc3ccccc3)[C@@H]2N1 100752897 KOYYLBYJCJEJKF-QWRGUYRKSA-N 242.282 -0.102 0 1 BBAF Nc1nc(O)c2c(n1)N=C[C@@H]2CNCC(=O)O 101002015 OKZXPMBTOIEPMZ-BYPYZUCNSA-N 237.219 -0.762 0 1 BBAF C[C@H](O)C[C@@H](O)[C@@H](O)C=CCCC(=O)O 2356600708 VUQBJMXWGGVNFO-XHNCKOQMSA-N 218.249 -0.100 0 1 BBAF N[C@@H]1C=CN(/C=C2/C[C@]2(F)CO)C(=O)N1 40914249 QHWGCYGCPDIKQZ-KZMBTKDLSA-N 213.212 -0.202 0 1 BBAF N=c1[nH]c2nc(CCO)nc-2c(Cl)[nH]1 586894936 ZFASYASJVGJGEQ-UHFFFAOYSA-N 213.628 -0.095 0 1 BBAF CO[C@H]1O[C@@H](C)[C@@H](NC(C)=O)C[C@@H]1NC(C)=O 14965436 UHKBWANWCLDHLM-JGBZZBSPSA-N 244.291 -0.223 0 1 BBAF CC1(C)NC(=O)N(CCc2nnn[nH]2)C1=O 95156375 YXKNDVSEXPDERT-UHFFFAOYSA-N 224.224 -0.927 0 1 BBAF O=C(O)[C@H](C[C@@H]([18F])C(=O)O)CP(=O)(O)O 103065243 SJIJEWUUIKDXIM-QGSHGUEWSA-N 243.114 -0.322 0 1 BBAF COC(=O)[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1 103246604 HLCSUOWFWVFIOC-POYBYMJQSA-N 240.215 -0.613 0 1 BBAF O=C(O)[C@@H]1C[C@@]2([N+](=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 138294343 JMDKWNUCSLEBOA-JAGXHNFQSA-N 229.188 -0.435 0 1 BBAF O=c1ccn([C@@H]2C[C@H](CO)C[C@@H]2CO)c(=O)[nH]1 28636219 CBWZEGUCVCCNIQ-IWSPIJDZSA-N 240.259 -0.912 0 1 BBAF Cc1cn([C@@]2(F)C[C@]2(C)CO)c(=O)[nH]c1=O 28707888 UQMJVLZBCGTNEJ-ZJUUUORDSA-N 228.223 -0.130 0 1 BBAF Nc1c[n+](Cc2cc(O)nc(O)n2)c[nH]1 101029118 JOABOBPAEHZLPS-UHFFFAOYSA-O 208.201 -0.866 0 1 BBAF CC(C)N[C@@H]1CO[C@@H](CNC(=O)C2CC2)[C@H]1O 2356287717 OPIOSYWJHAVCBN-VWYCJHECSA-N 242.319 -0.361 0 1 BBAF OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCO2)O1 15962567 RYIXOZJNEIBLAM-DOLQZWNJSA-N 218.249 -0.614 0 3 BBAF Cc1n[nH]c(=O)n1N1C(=O)CCCC1=O 1648811 HTRJXAJHLXMVMP-UHFFFAOYSA-N 210.193 -0.945 0 1 BBAF O=P(O)(O)C1(P(=O)(O)O)CC1 31841024 HGDQIXVSVLIRIZ-UHFFFAOYSA-N 202.039 -0.168 0 1 BBAF C=C(NC(C)=O)c1nc2c(O)nc(O)nc2[nH]1 587203940 QWUKZPVGPYWWHO-UHFFFAOYSA-N 235.203 -0.129 0 1 BBAF CO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](NC(C)=O)[C@@H]1OC 238758864 CWSBBCSCOGISCK-IIALBSNWSA-N 247.291 -0.088 0 1 BBAF CSc1cnc(=O)n([C@@H]2C[C@@H](O)[C@H](O)O2)c1 36093401 SYNUJBXAZLTOSR-GJMOJQLCSA-N 244.272 -0.437 0 1 BBAF CCCCN1CC[C@@H](O)[C@@H](O)[C@@H]1CO 84614811 IODUPADKAVXSTI-AEJSXWLSSA-N 203.282 -0.425 0 1 BBAF N=C(N)NCC(=O)Nc1nc2ccccc2[nH]1 653719657 WOXJWZYVUVEUGJ-UHFFFAOYSA-N 232.247 -0.016 0 1 BBAF N=C1NN/C(=C\Cc2ccccc2)C(=O)N1N 958527452 MKBQRYYVHCKNHQ-CLFYSBASSA-N 231.259 -0.142 0 1 BBAF O=P(O)(O)C(N1CCCC1)P(=O)(O)O 5184953 VICUKFRZHGEAHC-UHFFFAOYSA-N 245.108 -0.279 0 1 BBAF CC(C)C[C@@H](N)C(=O)NC(CC(N)=O)=C(O)O 100387254 RAKURAODZXWNMS-ZCFIWIBFSA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro CC(C)[C@](N)(CSCCNC(=N)N)C(=O)O 1772593527 PQNVIXUFRBFULS-SECBINFHSA-N 248.352 -0.359 0 1 BBAF O=C1NC(=O)[C@]2(CC(O)=NC2=O)n2cccc21 13781431 NINHKRHIVCXCNS-SNVBAGLBSA-N 233.183 -0.660 0 1 BBAF C[C@@H](NCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O 26172136 KWVWNDUVOWLFFV-RQJHMYQMSA-N 244.247 -0.875 0 1 BBAF O=C(O)[C@@]1(O)CS[C@](O)(C(=O)O)CS1 28825349 GYZMXMSJOZUNEQ-OLQVQODUSA-N 240.258 -0.987 0 1 BBAF Nc1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1N 586889582 LBLXEVYJSCKSJH-IUCAKERBSA-N 238.247 -0.886 0 1 BBAF Nc1cnc(-c2nc3c(O)nc(O)nc3[nH]2)nc1 587252232 AYGFSFLOYIPXIF-UHFFFAOYSA-N 245.202 -0.197 0 1 BBAF CC=C[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@H](O)[C@@H]1O 2356531647 HKZCFYIVMLZKKX-YRCUVVFSSA-N 242.227 -0.798 0 1 BBAF CC[C@](C)(O)[C@H](O)[C@]1(C)OC(=O)[C@H](C)[C@H]1O 2356703363 YZLNVDIAWBBPRX-TYNFZLKGSA-N 232.276 -0.179 0 1 BBAF C[C@@]12C[C@@]3(O)OC[C@H]4[C@@H](O1)O[C@]2(O)C[C@H]43 137175634 KOMQDNILFGUPAF-NRNPDCPVSA-N 214.217 -0.435 0 1 BBAF CO[C@@H]1[C@H](O)O[C@H](C(C)=O)[C@H](OC)[C@H]1OC 2356665650 BAHAJIGCTUWZNK-MQIGXGKASA-N 234.248 -0.662 0 1 BBAF Cc1nc2ncnn2c2c1CCN2C[C@H](O)CO 28013297 YFNXHPVZSRMGEI-QMMMGPOBSA-N 249.274 -0.852 0 1 BBAF C[C@H]1O[C@@H](CO)O[C@@H]1n1cc(F)c(N)nc1=O 28247420 BPAKRANPRUCNIH-DVZGVGDCSA-N 245.210 -0.783 0 1 BBAF C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1NCc1ccccc1 34488117 YZCOUWUUEXAXAH-JOLIMNQDSA-N 237.299 -0.123 0 1 BBAF CCN(CC)c1cccc2c1[n+]([O-])nc(N)[n+]2[O-] 100803214 RCLQNWPXNSSHGW-UHFFFAOYSA-N 249.274 -0.070 0 1 BBAF COc1cc2nc([C@H](O)[C@@H](O)CO)[nH]c2cn1 586892170 TZMTVQDYKQBUNZ-IONNQARKSA-N 239.231 -0.647 0 1 BBAF Nc1cc2nc(COCC(=O)O)[nH]c2cn1 587563520 SGPVOAGQGGJGSQ-UHFFFAOYSA-N 222.204 0.141 0 1 BBAF N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@@H]1O 2356295350 HBSYGFUAPSRQNG-ZEBDFXRSSA-N 245.666 -0.479 0 1 BBAF NC(=O)CC(NC(=O)[C@H]1CCCN1)=C(O)O 100387834 XEOXABJTLIIAOQ-RXMQYKEDSA-N 229.236 -0.985 0 1 BBAF endogenous,in-vitro O=c1ccc([C@@H]2C[C@H](O)[C@@H](CO)O2)c(O)o1 2356796060 MTLSMWGOFJTXDO-BIIVOSGPSA-N 228.200 -0.471 0 1 BBAF COC(=O)[C@H]1C(=O)N(C)C(=O)N2CCC[C@H]12 1861306 QSMPDBDYSZQXAG-RNFRBKRXSA-N 226.232 -0.168 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1CC[C@H](O)C[C@H]1O 32062289 FOUIXOVSZNVXMD-XLPZGREQSA-N 249.274 -0.145 0 1 BBAF CN(C)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O 95598106 FIIQKOKSTDBCFV-RQJHMYQMSA-N 246.263 -0.642 0 1 BBAF CC[C@@H](CO)OCn1cnc2c(=O)[nH]cnc21 3648317 PIAIQOFCDIINSS-ZETCQYMHSA-N 238.247 -0.135 0 1 BBAF Nc1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2F)c(=O)n1 5784281 FTCVKDVKBLADDH-XVFCMESISA-N 247.201 -0.609 0 1 BBAF COC(=O)[C@@H]1COC(=O)[C@@H]2[C@@H]1[C@H](O)C[C@@]2(C)O 2356691541 OBLNJNBQSMDQKK-JRBRYBSUSA-N 244.243 -0.920 0 1 BBAF Cc1nnc([C@H](O)[C@@H]2CC[C@@H](O)[C@@H](O)C2)[nH]1 169304394 ZVFMZYXJJWMZLO-LURQLKTLSA-N 227.264 -0.332 0 1 BBAF CCOC(=O)[C@H]1C(=O)NC(N)=N[C@@H]1C(C)C 169353552 OHDOBRVOYMCXBM-RNFRBKRXSA-N 227.264 -0.365 0 1 BBAF CN1C(=O)N[C@@]2(O)c3ccccc3C(=O)[C@]12O 47816 BHQIXCRZKCNESW-GHMZBOCLSA-N 234.211 -0.628 0 1 BBAF CCCOC[C@H]1CNc2nc(N)[nH]c(=O)c2N1 27519165 CNRYSLZZRLCXAX-ZCFIWIBFSA-N 239.279 -0.015 0 1 BBAF O=c1[nH]c(=O)n(CCc2ccccc2O)nc1O 144083318 VDZXOEURMDIDAM-UHFFFAOYSA-N 249.226 -0.415 0 1 BBAF C/C=C(/C[C@@H](C)[C@](O)(CO)C(=O)O)C(=O)O 5132626 WGBRYLLSVMNVMD-KZQRQWSDSA-N 232.232 -0.149 0 1 BBAF COC(=O)c1cc([C@@H]2NC[C@@H](O)[C@@H]2O)oc1C 26574497 PWMHDFWOBAXQDM-JEZHCXPESA-N 241.243 -0.259 0 1 BBAF N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@@H]1O 2356295349 HBSYGFUAPSRQNG-OKNNCHMLSA-N 245.666 -0.479 0 1 BBAF O=C(O)[C@@H](CO)O[P@](=O)(O)C(=O)O 62233176 PZKDRLLCIDQYJT-UWTATZPHSA-N 214.066 -0.688 0 1 BBAF in-vitro NCCc1nc2cc(C(N)=O)ccc2n1CCN 473126180 ZIUDYZQXWLZHAI-UHFFFAOYSA-N 247.302 -0.405 0 1 BBAF CC=C[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@H]1O 2356531644 HKZCFYIVMLZKKX-OZBAJCLESA-N 242.227 -0.798 0 1 BBAF Nc1nonc1-c1noc(N2CCOCC2)n1 1263535 PHNGULWPCNBQHL-UHFFFAOYSA-N 238.207 -0.462 0 3 BBAF C[N+]1=C(N)NC2=C3CCCC[C@H]3ON[C@H]2C1 205717897 GEMJWLNKJLYOES-DTWKUNHWSA-O 223.300 -0.353 0 3 BBAF C[C@@H]1C[C@H](O)[C@@H](O)/C=C/[C@@H](O)CC(=O)O1 5763825 KYLGPSQYGNCTQJ-XYEXOTNWSA-N 216.233 -0.649 0 1 BBAF Nc1cc2nc(C[C@@H](O)CC(=O)O)[nH]c2cn1 586887054 DFDLKQNWVVZTBV-RXMQYKEDSA-N 236.231 -0.082 0 1 BBAF N[C@H](CO)C(=O)CCCCCC(=O)O 13543328 JGSWVKNMDIWRAK-SSDOTTSWSA-N 203.238 -0.090 0 1 BBAF O=C(O)CC[C@@H]1C(=O)N=C(C(=O)O)C=C1O 17952885 PAKGMMKOUIXEKV-BYPYZUCNSA-N 227.172 -0.025 0 1 BBAF endogenous,in-man CC[C@@H](C(N)=O)N1C[C@@H](C(=O)OC)CC1=O 27629488 VMVVZQZMGXGYJC-BQBZGAKWSA-N 228.248 -0.728 0 1 BBAF COC(=O)[C@@H](C)N1C[C@@H](CO)O[C@H](OC)C1 72180145 RASLFQNSAZAQOM-VGMNWLOBSA-N 233.264 -0.787 0 1 BBAF OC[C@H](O)[C@H](O)c1nc2ccnc(Cl)c2[nH]1 586892190 UDHWKDYGMGNQGT-FSPLSTOPSA-N 243.650 -0.002 0 1 BBAF CCOC(=O)/C=C/NC(=O)[C@H](O)C(C)(C)CO 220160490 UODYIAANLFXPCH-CYNONHLPSA-N 245.275 -0.441 0 1 BBAF O=C1OCCC2=C1CO[C@H](CO)[C@@H]2CO 2356418266 DFRAVQPOOKCGKB-VXNVDRBHSA-N 214.217 -0.771 0 1 BBAF COC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C 29203515 XUUNBOUAUWVPDD-GBNDHIKLSA-N 241.243 -0.214 0 1 BBAF NC(=O)NS(=O)(=O)Oc1ccccc1 12732964 UIDYDOWLTCYXAL-UHFFFAOYSA-N 216.218 -0.022 0 3 BBAF Nc1nc2c3c(ncn3C[C@H](O)CO2)n1 5722947 QZMOZYLKJQQDRH-BYPYZUCNSA-N 207.193 -0.838 0 1 BBAF O=P(O)(O)C(O)(C1CCC1)P(=O)(O)O 5839719 AKPMNJIGJUFOAE-UHFFFAOYSA-N 246.092 -0.212 0 1 BBAF O=C(O)[C@H]1C[C@@H](CSc2nnn[nH]2)CCN1 27308587 JRUZJBLUKLBDLM-NTSWFWBYSA-N 243.292 -0.255 0 1 BBAF NC1=NC(=O)[C@@H]2NC=C(Cc3ccsc3)[C@@H]2N1 100752940 NYWACLHMKOAZOP-DTWKUNHWSA-N 248.311 -0.041 0 1 BBAF CCOC(=O)COc1ccc2c(c1)B(O)OC2 195489708 NOTITTUZUQOGDV-UHFFFAOYSA-N 236.032 -0.154 0 1 BBAF CC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 13215161 NMMVOJOKARYAHF-UHFFFAOYSA-N 236.231 -0.977 0 1 BBAF O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1O 22051477 MCJZBXPFRYQYPY-WYUUTHIRSA-N 240.255 -0.358 0 1 BBAF O=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])CS1 29321514 WSPFZJVPRYXFFX-SCSAIBSYSA-N 235.221 -0.864 0 1 BBAF CC(=O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)s1 45497194 DDYLLKRDNVSZQV-LPBLVHEISA-N 247.272 -0.907 0 1 BBAF CC[C@H](C)C(NC(=O)[C@@H](N)CC(N)=O)=C(O)O 100386068 FJXMWERSKSPKLU-WDSKDSINSA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro CCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-] 102816525 QTPHGTXPZIVYIV-UHFFFAOYSA-N 236.231 -0.093 0 1 BBAF in-vivo CNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1 200869186 KFTTUHTWIAVGRH-IECVIRLLSA-N 236.268 -0.907 0 1 BBAF O=c1c2c(nc(O)n1O)S[C@@H]1CNCC[C@@H]21 1857537811 ZWNPLEOATJOUSF-RFZPGFLSSA-N 241.272 -0.263 0 1 BBAF O=C1O[C@@H]2C[C@@]3(C(=O)O)C[C@@H]1[N@]1[C@@H](C3)[C@@H]21 1857744160 XWPZPMCIGWTYLF-RZONLVFASA-N 209.201 -0.398 0 1 BBAF CCCCON1C[C@H](O)[C@H](O)[C@H](O)C1 102961398 NPBMWMGSLPABCK-AYMMMOKOSA-N 205.254 -0.884 0 1 BBAF Nc1ccnc2[nH]c(C[C@H](O)CC(=O)O)nc12 586886584 BRFGDKLXOMOKEY-YFKPBYRVSA-N 236.231 -0.082 0 1 BBAF CCOC[C@H]1[C@H](C(=O)O)CN[C@H]1C(=O)O 28225457 IHSHFWQEUUEJQP-DSYKOEDSSA-N 217.221 -0.604 0 1 BBAF NC[C@@]1(N2CCOCC2)[C@H]2CCC[C@@]21CO 195516282 FPINOPAJUVXPQB-QJPTWQEYSA-N 226.320 -0.192 0 1 BBAF N/C(CCl)=N/CCC[C@H](N)C(=O)O 221137449 VZUBJRRRFFEBDQ-YFKPBYRVSA-N 207.661 -0.226 0 1 BBAF CCCCCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 253681766 CNCWFVJLRHKDJX-MTVMDMGHSA-N 247.335 -0.628 0 1 BBAF CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC1=O 2356790534 FRRDNUIIZDKPFD-LYFYHCNISA-N 200.238 -0.994 0 1 BBAF CC(=CC[C@@H](O)C(C)(C)O)[C@@H](O)CO 2356554504 QJGNMNVVLILWRD-DTWKUNHWSA-N 204.266 -0.192 0 1 BBAF COC(=O)c1cc(=O)c(O)c(C(=O)OC)o1 14501478 ZECWSTUXOFQBRU-UHFFFAOYSA-N 228.156 -0.081 0 1 BBAF C[C@H](O)C[C@@H]1OC(=O)C[C@H]2C[C@H](O)[C@@H]1O2 33994251 ACOYLHVUGSEGKA-QOSZEMKLSA-N 216.233 -0.409 0 1 BBAF CN(C)C(=O)OCC[C@@H](CO)N(C)C 40935150 ORSVTYNHTMXGMV-QMMMGPOBSA-N 204.270 -0.003 0 1 BBAF NCc1ccc(S(=O)(=O)N[N+](=O)[O-])cc1 653912130 GMVBBZFOSFCYJM-UHFFFAOYSA-N 231.233 -0.385 0 1 BBAF CN=c1nc(OC)c2c([nH]1)N(C)[CH]N2C 2356812344 DMFCIBNFYNWZRK-UHFFFAOYSA-N 208.245 -0.046 0 1 BBAF O=C(O)[C@H](O)[C@H](O)c1nc2cccc(O)c2[nH]1 586889027 LBKLUEYWNJCSNT-JGVFFNPUSA-N 238.199 -0.253 0 1 BBAF Nc1ncnc2c1ncn2CCO[N+](=O)[O-] 28763220 COJUISVOJDRHOV-UHFFFAOYSA-N 224.180 -0.383 0 1 BBAF O=c1ccn([C@H]2C=C[C@]3(CO)C[C@H]23)c(=O)[nH]1 72175130 OBYSYVYWSAPKBE-VHSKPIJISA-N 220.228 -0.354 0 1 BBAF CNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2F)S1 200869111 KFTTUHTWIAVGRH-NYMZXIIRSA-N 236.268 -0.907 0 1 BBAF Nc1nc(=O)c2nnn([C@H]3C=C[C@H](CO)C3)c2[nH]1 17176210 RUAULEQHVHTHQG-WDSKDSINSA-N 248.246 -0.794 0 1 BBAF Cc1oc([C@H]2NC[C@H](O)[C@@H]2O)cc1C(=O)O 26573470 ADUVJHVZQGZMPK-ZQARSLAVSA-N 227.216 -0.348 0 1 BBAF CC(C)[C@H](N)C(=O)NC(CO)=C(O)O 100388865 QXWAMHNLGJUKCO-LURJTMIESA-N 204.226 -0.637 0 1 BBAF endogenous,in-vitro Nc1cc(CO)c(CO)cc1[C@H](N)N=O 957756770 OGMKZSDJUQQDLF-SECBINFHSA-N 211.221 -0.023 0 1 BBAF C[C@H]1CC(=O)N(CN2CCN(C)CC2)C1=O 1772604960 PGMWMVLCZHIRGS-VIFPVBQESA-N 225.292 -0.414 0 1 BBAF CC1CCN([C@@H]2[C@H](CN)O[C@@H](CO)[C@H]2O)CC1 2356289646 UFJYWXGQJJEDCO-NNYUYHANSA-N 244.335 -0.834 0 1 BBAF CC(C)[C@@H](C)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 40918219 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1 BBAF O=C(NCCS(=O)(=O)O)C1=CC(O)=CN[CH]1 2356838321 AHEOFCLJCFDZTN-UHFFFAOYSA-N 247.252 -0.919 0 1 BBAF C[C@H]1[C@@H](NCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 26570011 YZCOUWUUEXAXAH-ZYJFBCHUSA-N 237.299 -0.123 0 1 BBAF CONc1nc(N(C)O)nc(N(C)O)n1 45354616 MLZKYEACQNFLEJ-UHFFFAOYSA-N 216.201 -0.504 0 1 BBAF O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(O)cc2[nH]1 586891287 POPSKGCZVURPJH-YUMQZZPRSA-N 238.199 -0.253 0 1 BBAF CCCCN1CC[C@H](O)[C@H](O)[C@H]1CO 84604265 IODUPADKAVXSTI-KXUCPTDWSA-N 203.282 -0.425 0 1 BBAF O=C(O)[C@H]1COCCN1C(=S)S 299844722 VNWMGRYGHHTYJR-SCSAIBSYSA-N 207.276 -0.014 0 1 BBAF O=c1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@@H]2F)c(=O)[nH]1 6524839 ZACSMWVJEMXZMV-CCXZUQQUSA-N 248.185 -0.898 0 1 BBAF Nc1ncnc2c1ncn2CCNCC(=O)O 13860026 SRHDSWRSTQNSGK-UHFFFAOYSA-N 236.235 -0.917 0 1 BBAF NCCCC[C@@H](NC(=O)[C@H]1CCCN1)C(=O)O 34114360 RVQDZELMXZRSSI-RKDXNWHRSA-N 243.307 -0.563 0 1 BBAF endogenous,in-man O[C@@H](Cn1ccnc1)[C@@H](O)Cn1ccnc1 28711257 XIXXHUYFBQFKFX-UWVGGRQHSA-N 222.248 -0.498 0 1 BBAF CS[C@@H]1S[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O 40434511 NWGWQAPJOHZNQR-MLKOFDEISA-N 210.320 -0.107 0 1 BBAF C[C@@H](O)C(NC(=O)[C@@H]1CCCN1)=C(O)O 100387916 MNLDJWZVDCLYHM-RITPCOANSA-N 216.237 -0.480 0 1 BBAF endogenous,in-vitro CNC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O 195501027 JGCHIIWIPAJPHC-XFFJFQIUSA-N 234.255 -0.461 0 1 BBAF NCCS[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(=O)O 205679445 WSFRFSBEAWNRAE-BBVRLYRLSA-N 230.289 -0.495 0 1 BBAF in-vitro Cc1cccc(OC[C@@H]2C[C@H](N)[C@@H](O)[C@@H]2O)n1 2356293082 BSUMOKLHJVQSNY-GAIPPQHRSA-N 238.287 -0.162 0 1 BBAF Nc1nccc2c1nnn2[C@@H]1CO[C@H](CO)C1 27109398 ZUSGSKCSORGFBF-BQBZGAKWSA-N 235.247 -0.269 0 1 BBAF C[C@@H]1O[C@H](CO)O[C@@H]1n1cc(F)c(N)nc1=O 28247426 BPAKRANPRUCNIH-WSDOSGOUSA-N 245.210 -0.783 0 1 BBAF O=C(c1ncco1)N1C[C@H]2CNC[C@@H]2C1 95573996 CWYMBKHGVCNXNE-HTQZYQBOSA-N 207.233 -0.034 0 1 BBAF NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1 95797307 QPFUQHRKAPXHIZ-GARJFASQSA-N 242.319 -0.230 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C=C1O 101177709 GAZOKWHXZDYRDW-GPXNAGAYSA-N 249.230 -0.260 0 1 BBAF O=C(O)[C@H](O)[C@H](O)c1nc2cnccc2[nH]1 586890327 OETOBKJYQQYWNE-NKWVEPMBSA-N 223.188 -0.563 0 1 BBAF COCc1onc(C(=O)O)c1C[C@H](N)C(=O)O 45336778 JWCMFRSBLTYGHV-YFKPBYRVSA-N 244.203 -0.526 0 1 BBAF C[C@@]1(CP(=O)(O)O)C[C@]1(N)C(=O)O 87722603 VKGBEJPFZRAXTN-WDSKDSINSA-N 209.138 -0.644 0 1 BBAF C[C@@H]1C=C[C@H](O)[C@H]2O[C@@]3(C)OC(=O)[C@]21[C@@H]3O 103231787 ZMFMHHDPSXFPHY-IKKULVOHSA-N 226.228 -0.428 0 1 BBAF NCCOCc1nc2c(O)ncnc2[nH]1 587246634 SZXHQBPXBVYVJW-UHFFFAOYSA-N 209.209 -0.466 0 1 BBAF COC(=O)c1cc([C@@H]2NC[C@H](O)[C@@H]2O)oc1C 26574501 PWMHDFWOBAXQDM-HGNGGELXSA-N 241.243 -0.259 0 1 BBAF COC(=O)C(=O)NC[C@H](C)C(=O)OC 26580047 VHQSUHKGFAKXMO-YFKPBYRVSA-N 203.194 -0.915 0 1 BBAF CCN1C=C(C)C=C2C(=O)N[C@@H](N)N=C21 27420434 NENPVXRQJYZLBI-JTQLQIEISA-N 206.249 -0.077 0 1 BBAF C[C@@H](Oc1ncc(C(N)=O)c(N)n1)C(=O)O 84757904 YMNIXWYHDLHGDH-GSVOUGTGSA-N 226.192 -0.990 0 1 BBAF NC(=O)Cc1ccc(OS(=O)(=O)O)cc1 95626111 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O=c1ccc(CP(=O)(O)O)cn1O 72108177 CZCVFYATDIEMPL-UHFFFAOYSA-N 205.106 -0.237 0 1 BBAF O=C(O)[C@@H]1C[C@@]2(C(=O)O)C=C[C@@H]3[C@@H](C2)[N@@]13 1857743985 XOTORTKXIXYKNQ-DRGKHVIXSA-N 209.201 -0.073 0 1 BBAF C=C1O[C@@H]2CC(C(=O)OC)=C[C@H](O)[C@H]2NC1=O 14594828 YROMSAHWZXGDKR-DJLDLDEBSA-N 239.227 -0.752 0 1 BBAF N[C@H](CCC(=O)O)C(=O)OC[C@@H]1CCCN1 26396124 HELBZSXZATWLCE-JGVFFNPUSA-N 230.264 -0.526 0 1 BBAF CS[C@H]1S[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 29568993 NWGWQAPJOHZNQR-OVHBTUCOSA-N 210.320 -0.107 0 1 BBAF CC[C@@H](C(N)=O)N1C[C@@H](CO[N+](=O)[O-])CC1=O 34050381 NNDLJCGSVUKDRH-BQBZGAKWSA-N 245.235 -0.693 0 1 BBAF Cc1cc(N2C[C@H](O)C[C@H]2C(=O)O)nc(N)n1 82060665 GUYNFBALQBUDDO-RQJHMYQMSA-N 238.247 -0.609 0 1 BBAF Nc1nccn2c(C[C@H](O)CO)cnc12 169349396 ZLUXOZWFCRCIMV-ZETCQYMHSA-N 208.221 -0.793 0 1 BBAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(F)cnc2[nH]1 586886806 HBOACZNGIXRTMX-PHDIDXHHSA-N 241.178 -0.424 0 1 BBAF CO[C@@H]1C(=O)O[C@H]([C@@H](O)C=CC(C)C)[C@@H]1O 2356442408 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246.263 -0.452 0 1 BBAF N=C(NCCC[C@H](N)C(=O)O)N1CC=CC1 40877990 VFLIRWVIVSORKC-QMMMGPOBSA-N 226.280 -0.425 0 1 BBAF N[C@@]1(C(=O)O)CS[C@H]2[C@H](C(=O)O)[C@@H]21 100060169 QBHIOYZCUZBIEN-SUXKVKKRSA-N 203.219 -0.786 0 1 BBAF in-vitro CC1(C)OC(=O)C2=C[C@@H](O1)[C@H](O)[C@@H](O)C2 103552777 DILCOMJPPOYBCQ-XLPZGREQSA-N 214.217 -0.284 0 1 BBAF biogenic,in-vitro C[C@H]1N[C@H]2C[C@@H](C)N[C@H]3C[C@@H](C)N[C@@H](N1)[C@@H]23 2356410149 CJFOKWNHNZBRRU-LLUFFUSPSA-N 224.352 -0.032 0 1 BBAF NC(=S)NN/C=C1\C=Nc2nccnc21 5208796 TXTFQXAFLQZWFE-SNAWJCMRSA-N 220.261 -0.129 0 3 BBAF CO[C@@H]1C=C(NCC2(CO)CCC2)N=C(N)N1 6385530 GUQBMCCAWGEYSX-SECBINFHSA-N 240.307 -0.530 0 1 BBAF CNC(=O)Nc1ncnc2c1ncn2C(=O)NC 169317183 DEOJNJONTAZKBG-UHFFFAOYSA-N 249.234 -0.235 0 1 BBAF C[C@]1(O)C[C@H](O)[C@]2(O)C=CC[C@H](O)[C@@H]12 2356328905 LOYYYHMSMRAFTR-BQHMLIOBSA-N 200.234 -0.830 0 1 BBAF CCCCN[C@@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26670929 VEFFJLJNXUYJBT-VPJKUYQRSA-N 217.309 -0.133 0 1 BBAF 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Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](N)[C@H]2O)c1 2356433072 WBUUDVYFFCWCLA-KBDSZGMXSA-N 225.248 -0.824 0 1 BBAF CO[C@@H]1[C@H](OC)OC(=O)[C@H](OC)[C@@H]1OC 5850420 FMBCKALBVPWSTF-VOQBNFLRSA-N 220.221 -0.439 0 1 BBAF Cn1c(=O)c2nn(C3CCCC3)nc2n(C)c1=O 12405675 OWAOIUIZMPUSFT-UHFFFAOYSA-N 249.274 -0.056 0 1 BBAF NC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 105337485 KYOYVXJNUMLAIN-GCXDCGAKSA-N 220.228 -0.721 0 1 BBAF CS[C@@H]1S[C@H](C)[C@H](O)[C@H](O)[C@H]1O 253633780 NWGWQAPJOHZNQR-VOQCIKJUSA-N 210.320 -0.107 0 1 BBAF Nc1nc2c(ncn2C[C@H]2C[C@@H]2CO)c(=O)[nH]1 6585514 YHAFOJGTKMTKHW-PHDIDXHHSA-N 235.247 -0.670 0 1 BBAF CO[C@@H]1C(=O)O[C@H]([C@@H](O)C=CC(C)C)[C@H]1O 2356442406 BHBCJEWOTYVESN-JLIMGVALSA-N 230.260 -0.139 0 1 BBAF CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1 61931153 KRTVQKROIYSURY-LURJTMIESA-N 239.318 -0.416 0 3 BBAF COCC(C)(C)[C@@H](O)C(=O)NCCC(=O)O 5950861 ZNVFRXFRMQHWPE-QMMMGPOBSA-N 233.264 -0.389 0 1 BBAF C[C@@H]1[C@H](NCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 36351271 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-0.884 0 1 BBAF CC[C@H](C)[C@H](N)C(=O)NC(CC(N)=O)=C(O)O 100386988 WPWKMTFJAYYFFZ-XNCJUZBTSA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro O=C1O[C@H](C=CCO)[C@H](O)C1=CC=CCO 2356578197 IKZVKSMJMBFFAC-NXEZZACHSA-N 226.228 -0.704 0 1 BBAF C[C@@H]1[C@H]2O[C@H]3OC[C@@]1(O)[C@@H]1[C@@H]3C(=O)O[C@@H]21 2356668552 UCYJAMRRXNXQJP-JZTNIVSSSA-N 212.201 -0.720 0 1 BBAF CO[C@@]1(CO)OC(=O)[C@@H]2C=C[C@@H]3[C@@H](O)O[C@H]1[C@@H]32 140126643 CJCSOOAROHQPTG-RGJNTOLQSA-N 242.227 -0.986 0 1 BBAF OC[C@H](O)[C@H](O)c1nc2cccnc2[nH]1 586887958 GZCGMMRNGJTATP-BQBZGAKWSA-N 209.205 -0.656 0 1 BBAF N[C@@H](CCN1C=C(C(=O)O)C=CC1)C(=O)O 2356815530 CSOJUAUYIVOHSD-QMMMGPOBSA-N 226.232 -0.371 0 1 BBAF O=C1NC(=O)[C@]2(CC[C@H](O)C2)c2cc[n+]([O-])cc21 1578525 KEVNMSQFSQVFJG-MADCSZMMSA-N 248.238 -0.627 0 1 BBAF CCOC(=O)[C@@H]1CCN[C@@H](NCCOC)C1=O 19323762 YCEMJPGJTNVABF-SCZZXKLOSA-N 244.291 -0.710 0 1 BBAF CCC(=O)SC[C@H](C(=O)O)[C@@H](N)C(=O)O 26258473 OFAANKVYISRRKA-UJURSFKZSA-N 235.261 -0.231 0 1 BBAF COc1cccc2nc([C@@H](O)[C@H](O)CO)[nH]c12 586887558 FTLIGSPKZBQTKV-XCBNKYQSSA-N 238.243 -0.042 0 1 BBAF C[C@H](O)C[C@@H]1C[C@H](O)[C@H](O)C=CC=CC(=O)O1 2356759477 SRAAWEIBAJQUTM-ZDCRXTMVSA-N 242.271 -0.093 0 1 BBAF CC(C)[C@@H]1OC(=O)CC[C@H](O)C=C[C@H](O)[C@@H]1O 2356779357 ACOJSDCJVLNWBV-QCZKYFFMSA-N 244.287 -0.013 0 1 BBAF C[C@@]1(O)CC[C@H]([C@@](C)(O)CO)C[C@@H]1O 14588502 QEFNQQRVZDFDIJ-QEYWKRMJSA-N 204.266 -0.358 0 1 BBAF endogenous,in-man Cc1nc(C)c(N2CCN(CN)CC2)c(=O)[nH]1 19327942 YKSBIVHAIFIDOJ-UHFFFAOYSA-N 237.307 -0.575 0 1 BBAF NCCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 64528310 SNZBAAUBRMTBOQ-SPJNRGJMSA-N 224.260 -0.502 0 1 BBAF CC(C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@H](O)[C@@H]1O 86034386 YFASMKQYOXGOCQ-SRQGCSHVSA-N 204.266 -0.504 0 1 BBAF C=C1C=C(OC[C@H](C)N)N2NC=NC2=N1 958006902 AFUUBWJTXLXFRC-LURJTMIESA-N 207.237 -0.077 0 1 BBAF COc1ccccc1O[C@H](O)[C@H](O)CO 2356447449 SUOLNJBIQBYKHR-XCBNKYQSSA-N 214.217 -0.254 0 1 BBAF O=C1O[C@H]2[C@@H]3C(=CCCN13)C(=CCO)[C@H]2O 2356480318 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O=C1NC(=O)[C@@]2(CC[C@H](O)C2)c2cc[n+]([O-])cc21 1578524 KEVNMSQFSQVFJG-JVXZTZIISA-N 248.238 -0.627 0 1 BBAF Cc1cc(=O)[nH]c(=O)n1[C@H]1C=C[C@@H](O)C1 95577869 GBMIPVMEEVKWIO-JGVFFNPUSA-N 208.217 -0.293 0 1 BBAF NC1=NC(=O)[C@H]2NC=C(Cc3ccsc3)[C@H]2N1 100752935 NYWACLHMKOAZOP-BDAKNGLRSA-N 248.311 -0.041 0 1 BBAF CNC(=O)SC[C@H](C(=O)O)[C@@H](N)C(=O)O 26277905 FSUHCXBOQCVKIY-IUYQGCFVSA-N 236.249 -0.828 0 1 BBAF CC[C@H]1C(=O)N2C=CC=NC2=[N+](C)C1=O 28264398 WXTYVULXFCSMGM-SSDOTTSWSA-N 206.225 -0.022 0 1 BBAF Nc1ncnc2c1ncn2C/C(=C/CO)CO 28755358 KVMSERQDCOGKPC-XFSBKJJWSA-N 235.247 -0.681 0 1 BBAF CC(C)(C)SCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O 84671279 CNBLYVDBIFJWSJ-IMSYWVGJSA-N 249.376 -0.037 0 1 BBAF Cn1cc(C=O)c2c1[C@](C)(O)[C@H](O)C[C@H]2O 2356797650 OGCFDZMKLHDQHP-SOCHQFKDSA-N 225.244 -0.157 0 1 BBAF O=C(O)C(=O)CC1(C(=O)O)CCS(=O)CC1 13539788 HAMRDPXCYXXHDV-UHFFFAOYSA-N 248.256 -0.356 0 1 BBAF in-vitro Nc1ccn([C@H]2O[C@@H](CO)[C@@H](F)[C@@H]2F)c(=O)n1 5824093 FTCVKDVKBLADDH-UCVXFZOQSA-N 247.201 -0.609 0 1 BBAF O=[N+]([O-])/C=C1\NCCN1Cc1cnccn1 33754056 GROQTGWKUWLQBQ-VQHVLOKHSA-N 221.220 -0.043 0 1 BBAF CC(=O)N1N[C@@H](C)N(C(C)=O)N[C@H]1C 40505157 AJNKAYNNVNLIDB-PHDIDXHHSA-N 200.242 -0.602 0 1 BBAF CC(=O)O[C@@H]1[C@@H]2CC[C@H](C(=O)O)N2[P@@]1(=O)O 96934544 OBIOQWMILULEFX-CHKWXVPMSA-N 249.159 -0.008 0 1 BBAF CC(C)(O)[C@H](O)CC1=C[C@H](O)[C@@](C)(O)C[C@@H]1O 2356539714 XSNZMIDQZYGOBQ-WYFGTUCQSA-N 246.303 -0.689 0 1 BBAF Nc1ccn([C@@H]2O[C@H](CO)[C@H](F)[C@H]2F)c(=O)n1 90697693 FTCVKDVKBLADDH-PXBUCIJWSA-N 247.201 -0.609 0 1 BBAF CC1=C(CO)[C@H](CC(=O)O)[C@@H](O)[C@H]1O 2356782491 FJPGIAPDXODWOR-WLGLDCGKSA-N 202.206 -0.879 0 1 BBAF NC(=O)c1cccc(OC[C@H](O)CO)c1 6511762 SQWRAXQBXAETRO-MRVPVSSYSA-N 211.217 -0.483 0 1 BBAF CN1CCN(C2=NC=CN3CCN=C23)CC1 13801537 FDEOFZCUDZETGC-UHFFFAOYSA-N 219.292 -0.169 0 1 BBAF CCCCN[C@@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 13818569 VEFFJLJNXUYJBT-ISUQUUIWSA-N 217.309 -0.133 0 1 BBAF COC(=O)[C@@H]1[C@H]2CCCN2O[C@@]1(C)CO 17175274 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CO[C@@H]1OC(=O)[C@H](OC)[C@H](OC)[C@H]1OC 5850433 FMBCKALBVPWSTF-YYWONIAYSA-N 220.221 -0.439 0 1 BBAF COC(=O)C1=CNC(=O)[C@@H]2C(CO)=CC[C@H]12 15252178 JKUVCURZAWEADG-VXNVDRBHSA-N 223.228 -0.272 0 1 BBAF CC(C)OC(=O)[C@H](C)NC(=O)[C@H](N)CC(=O)O 27655803 DHBGWXOAFRSYRC-NKWVEPMBSA-N 246.263 -0.755 0 1 BBAF O=C(O)CCC(O)(CC(=O)O)CC(=O)O 95626010 GLPOQLKJZBFEMA-UHFFFAOYSA-N 220.177 -0.468 0 1 BBAF in-man COc1cccc2nc([C@H](O)[C@H](O)CO)[nH]c12 586887551 FTLIGSPKZBQTKV-GMSGAONNSA-N 238.243 -0.042 0 1 BBAF CN(C)C(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 25605618 FEZCVPDQFHFYEK-KVPKETBZSA-N 211.217 -0.271 0 1 BBAF Nc1ncc2ncn([C@H]3CO[C@@H](CO)O3)c2n1 33966743 SXHGYAAPHCFGCV-RNFRBKRXSA-N 237.219 -0.728 0 1 BBAF in-vivo CCCCCCN1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO 36338461 KRNOSIJCJVCXKU-QCNOEVLYSA-N 247.335 -0.674 0 1 BBAF COC(=O)[C@@H]1COC(=O)[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O 2356691543 OBLNJNBQSMDQKK-VUAIOILSSA-N 244.243 -0.920 0 1 BBAF C[C@@H]1C[C@H](O)C(=O)CC[C@H](O)CC(=O)O1 29041844 YVRSFHGCOSYPMO-FJXKBIBVSA-N 216.233 -0.217 0 1 BBAF CN(C)C(=O)Cc1nc2c(O)ncnc2[nH]1 587196815 CLRLHXKZCLNZIO-UHFFFAOYSA-N 221.220 -0.311 0 1 BBAF COC(=O)c1cn(CCCC(=O)O)nn1 1647334 DCJSXYVSGQKYJS-UHFFFAOYSA-N 213.193 -0.071 0 1 BBAF Cn1c(=O)c2c(nnn2C2CCCC2)n(C)c1=O 12405676 MDVBUPVGQLDJLI-UHFFFAOYSA-N 249.274 -0.056 0 1 BBAF C[C@@H](CO)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 28826450 FZUGPCWEVDLLAE-ABXGFROZSA-N 225.244 -0.470 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1CC[C@H](CO)[C@@H]1O 29551969 QOXOGYINHIMTRG-FJXKBIBVSA-N 249.274 -0.287 0 1 BBAF O[C@H]1[C@H](O)C=C[C@@H](NCc2ccccc2)[C@H]1O 38361465 KBEJCSPRYFMBJJ-LPWJVIDDSA-N 235.283 -0.203 0 1 BBAF Nc1ncnc2c1ncn2/C=C1/C[C@@H]1[C@H](O)CO 40949959 OQXYWTDDSQPSMF-ZFEAGHOGSA-N 247.258 -0.378 0 1 BBAF O=C1OCCC2=C1[C@H](O)O[C@@H](CO)C2 206084981 LVOQDSGLOVQFSN-HZGVNTEJSA-N 200.190 -0.671 0 1 BBAF C[C@H](NC(=O)[C@@H](N)CCCCC(=O)O)C(=O)O 28010969 VGATZHFMKLENRX-BQBZGAKWSA-N 246.263 -0.452 0 1 BBAF CC(NC(=O)[C@H](N)CC(=O)O)=C(O)O 69486487 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O=c1ccn(CC[C@@H](O)CCCO)c(=O)[nH]1 26500264 IFJHVWYWKFWIPT-QMMMGPOBSA-N 228.248 -0.940 0 1 BBAF Cc1cn(C/C=C/P(=O)(O)O)c(=O)[nH]c1=O 66103227 REWSWBWZQAYNHC-DUXPYHPUSA-N 246.159 -0.464 0 1 BBAF COc1cccc2c1[n+]([O-])nc(N)[n+]2[O-] 101228992 UJLPMYWPORFXGV-UHFFFAOYSA-N 208.177 -0.908 0 1 BBAF O=P(O)(O)[C@H]1C[C@@](O)(c2nc[nH]n2)C1 299848691 OIXPGEPPWAPMBG-DTXYKFKXSA-N 219.137 -0.668 0 1 BBAF N[C@@H](CN1CCN(c2ncccn2)CC1)N=O 957697774 RWDIYHAWTCPRRH-SECBINFHSA-N 236.279 -0.350 0 1 BBAF CO[C@@H]1C=C(CO)[C@]2(CO)COC(=O)C[C@H]12 2356455104 GXSKJDWOJUWULB-KKZNHRDASA-N 228.244 -0.525 0 1 BBAF O=c1ccn([C@H]2C=C(F)[C@@H](CO)O2)c(=O)[nH]1 6524792 NAEUPXNMYRYGMX-HTRCEHHLSA-N 228.179 -0.720 0 1 BBAF CC1=CO[C@H](O)[C@@H]2[C@](C)(O)C[C@@H](O)[C@]12O 2356456153 SXKIILGVHGTQEZ-HOTMZDKISA-N 216.233 -0.898 0 1 BBAF CC(=O)O[C@@H]1[C@H](C)O[C@H]2CC(=O)O[C@H]1[C@@H]2O 2356717145 IYYGYDUPFWYXQG-WYKSWRHPSA-N 230.216 -0.618 0 1 BBAF O=C1O[C@@H]2CC[C@H]1[C@H](C(=O)O)[C@H]2C(=O)O 26667823 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IMIVVWJZYCHRFU-CAHLUQPWSA-N 225.204 -0.412 0 1 BBAF CCNC1=N[C@@H]2C[C@H](O)[C@@H]([C@H](C)O)O[C@@H]2S1 148909439 RDSKELZKZXOPKR-KVEIKIFDSA-N 246.332 -0.076 0 1 BBAF C[C@](O)(CO)[C@H]1C[C@@H](O)[C@@H](C)[C@H](O)C1 238734705 NKYSPMJOKCOMFJ-IGORNWKESA-N 204.266 -0.502 0 1 BBAF CC[C@@H](C)C(=O)O[C@@H]1C[C@@H]2N[C@H](C1)[C@H](O)[C@H]2O 238755845 CYRZIKVRHIUYJE-UUFBCVLASA-N 243.303 -0.200 0 1 BBAF CO[C@H]1O[C@@H]([C@H](C)O)[C@@](C)(O)[C@@H]1OC 238759267 HZHZVSKLIBBQFD-VRGHQRLXSA-N 206.238 -0.496 0 1 BBAF O=C1C(Br)=C[C@@H](O)[C@H]2O[C@@H]12 13379470 LCDPFZRKMYSWHQ-PUFIMZNGSA-N 205.007 -0.024 0 1 BBAF C/C(=C\CNc1nc(=O)[nH]c2nc[nH]c12)CO 14887502 XZYRNRSNLQFOSY-QHHAFSJGSA-N 235.247 -0.003 0 1 BBAF O=C1N[C@@H](O)C(F)=CN1[C@H]1C=C[C@@H](CO)O1 27990953 SGJFOBZWJDYVQZ-ARDNSNSESA-N 230.195 -0.586 0 1 BBAF CC(C)[C@H](N)C(=O)NC(CC(N)=O)=C(O)O 100388777 ABAKPZCTJXJSIP-ZETCQYMHSA-N 231.252 -0.754 0 1 BBAF endogenous,in-vitro Nc1ncnc2c1ncn2C[C@]1(CO)C[C@H]1CO 28264296 XALIAEVEQWMSGR-CPCISQLKSA-N 249.274 -0.601 0 1 BBAF C[C@]12CC(=O)[C@@H]3C[C@@]1(O)O[C@H](O2)[C@@H]3CO 38917271 KNVSYDKAXGHRJZ-QWABEJFVSA-N 214.217 -0.592 0 1 BBAF Nc1nc(O)c2nc(CC3OCCO3)[nH]c2n1 586907938 KXXBDAIGWVKQBQ-UHFFFAOYSA-N 237.219 -0.444 0 1 BBAF OCCOn1cnc2c(S)nc(F)nc21 27651647 WNTFLSLXVLZBNK-UHFFFAOYSA-N 230.224 -0.325 0 1 BBAF COC(=O)[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1 95575462 NALBGMJBUATGCN-POYBYMJQSA-N 239.231 -0.324 0 1 BBAF O=C(O)C[C@H](O)Cc1nc2c(O)ncnc2[nH]1 586892188 UCDHULSKYNORMO-SCSAIBSYSA-N 238.203 -0.563 0 1 BBAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](N)[C@H]2O)n1 2356297330 RQUXEYNCUAJZCE-KJPMQGKISA-N 239.275 -0.516 0 1 BBAF C[C@@H]1C[C@@H]2OC(=O)[C@H]3[C@@H]2[C@@]1(O)CO[C@H]3O 2356616187 SNNJSMNZDVHVIU-AHJLXCMUSA-N 214.217 -0.736 0 1 BBAF C[C@@H]1O[C@@H]2C=C(C(=O)O)C[C@H](O)[C@H]2O1 2356848750 PIGAUXLNZOBIJX-PXBUCIJWSA-N 200.190 -0.108 0 1 BBAF C[C@@]1(O)C[C@@H](C(N)=O)N=C1c1ncccc1O 14708691 LKXKFHREZIJJTA-UPONEAKYSA-N 235.243 -0.415 0 1 BBAF CCOC(=O)[C@H]1CC(=O)N[C@H]1C(=O)OCC 43071828 OUZUMLMSKXXOLI-POYBYMJQSA-N 229.232 -0.383 0 1 BBAF in-vivo N=c1[nH]ccc2c1ncn2C1=CC[C@H](O)[C@@H]1O 1857551600 CMQALVPOCSESCM-WCBMZHEXSA-N 232.243 -0.190 0 1 BBAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](N)[C@@H]2O)n1 2356297331 RQUXEYNCUAJZCE-NMUGVGKYSA-N 239.275 -0.516 0 1 BBAF O=c1nc(O)ccn1[C@@H]1C[C@H](CO)[C@H](O)[C@H]1F 253700177 JIFNSIBMNUNTSK-YGBUUZGLSA-N 244.222 -0.799 0 1 BBAF COc1nccc2nc([C@H](O)[C@@H](O)CO)[nH]c12 586887953 GYNMSWNRYNNAFM-POYBYMJQSA-N 239.231 -0.647 0 1 BBAF O=C(O)C[C@@H](O)Cc1nc2cnnc(O)c2[nH]1 586889386 LAAJZEMSHGQGNN-BYPYZUCNSA-N 238.203 -0.563 0 1 BBAF CC(=O)O[C@@H](C)[C@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O 1857636875 WUHFOIPFQKEGNR-JNYFDQNYSA-N 230.216 -0.618 0 1 BBAF CCCC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356648935 ULFWNUMJECHSBD-SVSWQMSJSA-N 220.265 -0.981 0 1 BBAF COC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)OC 27306153 JYJBURATEMWQOS-SOSBWXJGSA-N 212.201 -0.098 0 1 BBAF CN1CCN([C@@H](N=O)c2nonc2N)CC1 169686654 XJSKATRQVWDVSG-MRVPVSSYSA-N 226.240 -0.336 0 1 BBAF OC[C@H](O)[C@@H](O)c1nc2cccc(O)c2[nH]1 586886492 ATKAROWYORWEFS-IONNQARKSA-N 224.216 -0.345 0 1 BBAF CNS(=O)(=O)NCc1nc2cnccc2[nH]1 586943418 VWOZZUAEFWDQJJ-UHFFFAOYSA-N 241.276 -0.488 0 1 BBAF NC(=O)NCCC[C@H](N)c1nc2cnncc2[nH]1 587259903 OUTNDKUJWMTKIR-LURJTMIESA-N 249.278 -0.199 0 1 BBAF C[C@@H]1CC(=O)N[C@@H]2CC[C@@H](S(N)(=O)=O)C[C@H]12 618011976 NHYLNZWYLNUGCK-FNCVBFRFSA-N 246.332 -0.032 0 1 BBAF Nc1ncnc2c1ncn2/C=C1\CC1(CO)CO 3648551 PXYOVTOZMPOHBK-FARCUNLSSA-N 247.258 -0.376 0 1 BBAF C[C@]1(CO)OC[C@@H](n2cc(F)c(N)nc2=O)O1 6491135 PDQIPKFCNQMZNL-RCOVLWMOSA-N 245.210 -0.782 0 1 BBAF Nc1nc(=O)c2nnn([C@@H]3C=C[C@@H](CO)C3)c2[nH]1 17176211 RUAULEQHVHTHQG-PHDIDXHHSA-N 248.246 -0.794 0 1 BBAF O[C@H]1CN[C@@H](CNCc2ccccc2)[C@@H]1O 26504208 SXQQUIDMNYCBEU-SRVKXCTJSA-N 222.288 -0.530 0 1 BBAF CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@H]1C(C)C 169353553 OHDOBRVOYMCXBM-BQBZGAKWSA-N 227.264 -0.365 0 1 BBAF O=c1nc(O)ccn1[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1F 253700174 JIFNSIBMNUNTSK-MTSNSDSCSA-N 244.222 -0.799 0 1 BBAF CO[C@@H]1[C@@H](C(C)=O)O[C@@H](O)[C@@H](OC)[C@@H]1OC 2356665647 BAHAJIGCTUWZNK-GRDBIXFFSA-N 234.248 -0.662 0 1 BBAF COc1cc(=O)oc(C)c1[C@H](O)CO 15205115 SNHDILOKPHMIPB-ZCFIWIBFSA-N 200.190 -0.017 0 1 BBAF C[C@@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O 26970375 FNBIMJIROHNRCR-QOJWFPMSSA-N 249.274 -0.705 0 1 BBAF NC(=O)CN1CCN(c2cccccc2=O)CC1 28001620 MMETYAQBNUYKBU-UHFFFAOYSA-N 247.298 -0.346 0 1 BBAF CO[C@@H]1O[C@H](C)[C@H](OC)[C@@H](NC(C)=O)[C@@H]1O 2356408143 WAASTWFKLAYQEP-SVBRTEGASA-N 233.264 -0.742 0 1 BBAF CO[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O 29340461 IXDUVZSLQPFQQK-ZXFLCMHBSA-N 242.231 -0.903 0 1 BBAF CC(C)[C@H](C)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 40406792 WCJYNOIEBPHDQS-VPJKUYQRSA-N 233.308 -0.898 0 1 BBAF C[P@](=O)(O)[C@H]1C[C@@](N)(C(=O)O)CO1 87722733 WNFCQHFAIPSDRI-NJGYIYPDSA-N 209.138 -0.585 0 1 BBAF CC[C@H](O)[C@@H]1C[C@H](O)[C@@H](O)C=CC=CC(=O)O1 2356327519 CCFGKQCUMWRNLA-NAKRPEOUSA-N 242.271 -0.093 0 1 BBAF N=C(N)NCCC=C(CC(=O)O)C(=O)O 2356452124 FQUBLGQMXQHASY-UHFFFAOYSA-N 215.209 -0.655 0 1 BBAF C[C@@H]1O[C@@H]2C=C(C(=O)O)C[C@@H](O)[C@H]2O1 2356848751 PIGAUXLNZOBIJX-XVFCMESISA-N 200.190 -0.108 0 1 BBAF C[C@H](N)[P@](=O)(O)CC[C@H](N)C(=O)O 13674128 ZMSSUEJYAWLNSV-UHNVWZDZSA-N 210.170 -0.637 0 1 BBAF O=C1N[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2N1 102981952 VUIKKDVSYAKXAD-RKDXNWHRSA-N 245.238 -0.395 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2cc(F)cnc2[nH]1 586893655 YRVFMSUSYRUTOI-RQJHMYQMSA-N 227.195 -0.516 0 1 BBAF CNS(=O)(=O)NCc1nc2cccnc2[nH]1 586943370 TVQQMPWCKIHXMN-UHFFFAOYSA-N 241.276 -0.488 0 1 BBAF O=C1NNC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 169295284 FMWQXYFQESBBCT-LBSKAFFJSA-N 204.229 -0.168 0 1 BBAF CN1C(=O)N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 47817 BHQIXCRZKCNESW-MNOVXSKESA-N 234.211 -0.628 0 1 BBAF C[C@@H](CNC(=O)[C@@H]1CSC(=O)N1)O[N+](=O)[O-] 29327017 WQBYSLFCSRVEAH-WHFBIAKZSA-N 249.248 -0.476 0 1 BBAF CCCC[C@H](O)[C@@H]1C[C@H](O)[C@@H](CO)N1 2356455200 KQEMLRJJILVQJC-JXUBOQSCSA-N 203.282 -0.379 0 1 BBAF Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCN)c1 23247640 DTZKWWOYTUJCTB-PWSUYJOCSA-N 249.362 -0.349 0 1 BBAF CCc1cn([C@H]2CC[C@H](CO)O2)c(=O)[nH]c1=O 28262828 MCKZMXMWYDOXBL-RKDXNWHRSA-N 240.259 -0.231 0 1 BBAF O=C(O)CCCC[C@H](C(=O)O)[C@@H](O)C(=O)O 28645199 NLOCBSDWTSPKMJ-CAHLUQPWSA-N 234.204 -0.222 0 1 BBAF in-vitro Cc1cncc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c12 586890776 OWUZHSLSWQGEEF-SFYZADRCSA-N 237.215 -0.255 0 1 BBAF O=Cc1ccc2c(c1)[C@@H](O)[C@@H](C(CO)CO)O2 2356723576 NHGRSQQMNDLOIB-VXGBXAGGSA-N 238.239 -0.106 0 1 BBAF CNC(=O)[C@@H](c1csnn1)n1cncn1 40752916 MIEDARUWNQMOAF-ZCFIWIBFSA-N 224.249 -0.535 0 1 BBAF CC(NC(=O)[C@@H](N)CCCCN)=C(O)O 100387383 QBTUSFRFGISURE-ZETCQYMHSA-N 217.269 -0.136 0 1 BBAF endogenous,in-vitro C[C@H](O)[C@H](O)C1=Nc2cncnc2NC1 896204 BQADMILWYUBNTA-XNCJUZBTSA-N 208.221 -0.284 0 1 BBAF biogenic Cc1cn(/C=C2/C[C@]2(F)CO)c(=O)[nH]c1=O 28639121 OYRBYBVEHLIDQD-VAWSOJLPSA-N 226.207 -0.210 0 1 BBAF CNC(=O)[C@H](CCCCNC(C)=O)NC(C)=O 56870888 RWBIXQSLRNBRKV-JTQLQIEISA-N 243.307 -0.457 0 1 BBAF in-vitro OC[C@H](O)c1ccc2c(O)nc(O)nc2n1 587561374 QBSDJGXBQOUJJG-LURJTMIESA-N 223.188 -0.538 0 1 BBAF Cn1ncc2c1N/C(=C/CC(=O)O)NC2=O 957981203 SCRLYKURNGDXMA-KXFIGUGUSA-N 222.204 -0.109 0 1 BBAF COC(=O)[C@@H](C(=O)O)[C@H]1CCC2=C1[C@@H](O)OC2 15253263 XNIJPPBKASPAIZ-QXHCQDJKSA-N 242.227 -0.085 0 1 BBAF endogenous,in-man CN(C)CCNC(=O)c1nc(NC=O)cn1C 27898331 KAMVUWFABLWEKF-UHFFFAOYSA-N 239.279 -0.720 0 1 BBAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](N)CO[C@H]12 4236092 USYHVQJLLZIPKM-LXGUWJNJSA-N 216.237 -0.774 0 1 BBAF biogenic COC(=O)N[C@@H](Cc1cncn1C)C(=O)OC 71341593 JPHHKAWWKOJODV-QMMMGPOBSA-N 241.247 -0.140 0 1 BBAF C[C@@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O 34803606 FNBIMJIROHNRCR-REZAYRFHSA-N 249.274 -0.705 0 1 BBAF N=C(NCCN1CCNCC1)c1ccccn1 95596632 VGKNZXRSSSCDKR-UHFFFAOYSA-N 233.319 -0.098 0 1 BBAF CN(C)C(=O)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1O2 28093415 FEZCVPDQFHFYEK-ULAWRXDQSA-N 211.217 -0.271 0 1 BBAF COc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] 40566189 SYBKMUXVSXUMKQ-UHFFFAOYSA-N 208.217 -0.577 0 1 BBAF CN[C@H]1[C@H](C)O[C@H](OC)[C@@H](O)[C@@]1(C)O 238770964 HHYFXROOYDKKRP-PQFOHKHZSA-N 205.254 -0.923 0 1 BBAF C[C@@]12O[C@H]3OC(=O)[C@H]1[C@@H](C[C@@H]2O)[C@@H]3CO 2356557117 ATFJUGCMEQBNLH-UEOCHRIHSA-N 214.217 -0.736 0 1 BBAF Nc1cn(Cc2nc(O)[nH]c(=O)c2Cl)cn1 13607769 QHHNYUXUMNUIHN-UHFFFAOYSA-N 241.638 -0.044 0 1 BBAF CCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 14967774 CNCWFVJLRHKDJX-RMPHRYRLSA-N 247.335 -0.628 0 1 BBAF C[C@@H](C[P@](=O)(O)[C@H](N)CC(=O)O)C(=O)O 34930435 NJOTXUMMTTYQMQ-WHFBIAKZSA-N 239.164 -0.263 0 1 BBAF in-vivo NCCCNC(=O)COn1nnc2ccccc21 1772603878 ZYNHPPHWUFZLEH-UHFFFAOYSA-N 249.274 -0.675 0 1 BBAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)CC1=O 2356744254 PAAZAXUMIQKCEE-BYULHYEWSA-N 226.276 -0.018 0 1 BBAF OCCOCCCOCCCOCCO 58633634 GNAZJSIZGCDIQL-UHFFFAOYSA-N 222.281 -0.199 0 1 BBAF in-vitro Cn1c(=O)c2ccccc2c(=O)n1CCN 169350365 FOKLFGUXKWEETQ-UHFFFAOYSA-N 219.244 -0.341 0 1 BBAF Nc1nc2c(ncn2/C=C2/C[C@@H]2CO)c(=O)[nH]1 22952 BGLCIGGDZYNYIQ-HYIMLASBSA-N 233.231 -0.445 0 1 BBAF COC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@@H]1C 28771502 XUUNBOUAUWVPDD-WNJXEPBRSA-N 241.243 -0.214 0 1 BBAF C[S@](=O)(=S)OCCS(=O)(=O)O 40828559 JAWYTSMVJMVAOM-SNVBAGLBSA-N 220.293 -0.818 0 1 BBAF CC(C)CCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O 95578135 JLFGJGJPCNORDM-NAKRPEOUSA-N 217.309 -0.133 0 1 BBAF CC=CC1=C(CO)[C@H](O)[C@H](O)[C@H]2OC(=O)O[C@@H]12 2356800473 RAGJIXNTSUDXOF-AATLWQCWSA-N 242.227 -0.509 0 1 BBAF CCCCO[C@H]1[C@H](O)CO[C@H](O)[C@@H]1O 40981120 OVUSKEVXRYAFNE-HXFLIBJXSA-N 206.238 -0.758 0 1 BBAF CC(C)C[C@H](N)C(=O)NC(CO)=C(O)O 100387342 TZXZMZCCXFKKQT-LURJTMIESA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro COc1cc2nc([C@@H](O)[C@H](O)CO)[nH]c2cn1 586892168 TZMTVQDYKQBUNZ-APPZFPTMSA-N 239.231 -0.647 0 1 BBAF Cc1cccc(OC[C@@H]2C[C@H](N)[C@H](O)[C@H]2O)n1 2356293084 BSUMOKLHJVQSNY-QSFUFRPTSA-N 238.287 -0.162 0 1 BBAF C[C@H](CN)OCn1cnc2c(N)ncnc21 39334032 SSQZYUAYBGGEEM-ZCFIWIBFSA-N 222.252 -0.270 0 1 BBAF NC(=O)c1c(COc2ccccc2)no[n+]1[O-] 95553405 RGAHMKNHHGAWBB-UHFFFAOYSA-N 235.199 -0.014 0 1 BBAF C[C@H](O)[C@H](O)C1=CNc2nc(N)nc(O)c2N1 957725181 SNAIOAYNMDZQTA-DZSWIPIPSA-N 239.235 -0.815 0 1 BBAF COC(=O)c1ccc([C@H](O)[C@H](O)CO)cc1 72124360 YCYRSRUCYIDFRI-ZJUUUORDSA-N 226.228 -0.140 0 1 BBAF COc1ccc(C[C@H](N)[C@H](O)C(N)=O)cc1O 957750335 OKMOKHYZXKOLSN-XVKPBYJWSA-N 240.259 -0.883 0 1 BBAF C[C@@]12C[C@@]3(O)OC[C@@H]4[C@H](O[C@@]1(O)C[C@H]43)O2 2356505637 KOMQDNILFGUPAF-JHFCWAQUSA-N 214.217 -0.435 0 1 BBAF C[C@@H]1[C@@H](O)C[C@H]([C@@](C)(O)CO)C[C@H]1O 257493861 NKYSPMJOKCOMFJ-MBXMOIHESA-N 204.266 -0.502 0 1 BBAF endogenous,in-man Cc1cn([C@H]2C=C[C@@](C)(CO)O2)c(=O)[nH]c1=O 6521234 ARVZUQISYCBJRH-KCJUWKMLSA-N 238.243 -0.319 0 1 BBAF O=C(O)[C@]1(O)C=C(c2ccoc2)[C@@H](O)[C@H](O)C1 13648333 NCNFPCUXYZKRRC-KKZNHRDASA-N 240.211 -0.396 0 1 BBAF CCOc1ccc(F)c2c1B(O)O[C@@H]2CN 200275524 DMAVCLMJKGWOIF-MRVPVSSYSA-N 225.028 -0.058 0 1 BBAF CS(=O)(=O)/C=C/c1nc2c[nH]c(=N)[nH]c-2n1 586926252 MOQNIIUXWHYWGH-NSCUHMNNSA-N 239.260 -0.268 0 1 BBAF C[C@H](O)C(NC(=O)[C@@H](N)CCCCN)=C(O)O 100387519 WXXHTXXVTKIBEA-BQBZGAKWSA-N 247.295 -0.775 0 1 BBAF endogenous,in-vitro O[C@@H]1[C@@H](CF)C[C@@H]2OC(N3CCC3)=N[C@@H]2[C@H]1O 148840062 BXEVNKAJDKVIQI-SOYHJAILSA-N 244.266 -0.473 0 1 BBAF CC[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@]2(C)[C@]1(C)O 2356504331 MZAWEUBNWUGAAB-CRVLAJNOSA-N 232.276 -0.369 0 1 BBAF Cc1cn(/C=C2\C[C@@]2(F)CO)c(=O)[nH]c1=O 28639297 OYRBYBVEHLIDQD-LJJSCBMDSA-N 226.207 -0.210 0 1 BBAF On1nnc2cc(CCc3nn[nH]n3)ccc21 205560903 ILSPBLDTHMAASO-UHFFFAOYSA-N 231.219 -0.033 0 1 BBAF Cc1cn([C@H]2CO[C@@H](CO)C2)c(=O)[nH]c1=O 3653937 HOKZCKKHTJPEMZ-HTQZYQBOSA-N 226.232 -0.833 0 1 BBAF O=S(=O)(O)[C@H]1CC[C@H](O)[C@@H]2NCCC[C@H]12 5849159 MFTGCXGTFVLMTJ-RYPBNFRJSA-N 235.305 -0.234 0 1 BBAF C[C@H]1C[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 36113772 WWXGAYAYPQEAGA-ITFKJWCVSA-N 249.274 -0.289 0 1 BBAF C[C@@H](C(=O)[C@H](C)[C@@H](N)C(=O)O)P(=O)(O)O 58672509 UOEFJADYIKGHDM-MROZADKFSA-N 239.164 -0.830 0 1 BBAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cccc(O)c2[nH]1 586889028 LBKLUEYWNJCSNT-SFYZADRCSA-N 238.199 -0.253 0 1 BBAF O=C1OCCC2=C1CO[C@@H](CO)[C@H]2CO 2356418264 DFRAVQPOOKCGKB-CBAPKCEASA-N 214.217 -0.771 0 1 BBAF CC(=O)O[C@H]1[C@H]2OC(=O)C[C@H](O[C@@H]1C)[C@H]2O 2356717144 IYYGYDUPFWYXQG-VYASPMOCSA-N 230.216 -0.618 0 1 BBAF Nc1ccccc1C(=O)NCS(=O)(=O)O 2356863420 UQZSNRGILRQLNR-UHFFFAOYSA-N 230.245 -0.156 0 1 BBAF O=P(O)(O)OC[C@H]1S[C@H](O)C[C@@H]1O 6361534 LISKFBQBDFDUEX-LMVFSUKVSA-N 230.178 -0.720 0 1 BBAF in-vitro Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)C=C1O 101177714 GAZOKWHXZDYRDW-RRAGMBSWSA-N 249.230 -0.260 0 1 BBAF OC[C@H]1CN(Cc2ccco2)C[C@@H](O)[C@@H]1O 142757685 AYTXWKIAYUJDTC-FBIMIBRVSA-N 227.260 -0.575 0 1 BBAF O=c1ccn([C@@H]2O[C@H](CO)[C@H](F)[C@H]2F)c(=O)[nH]1 150120008 ZACSMWVJEMXZMV-PXBUCIJWSA-N 248.185 -0.898 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2nc(Cl)c[nH]c-2n1 586890286 NZZLFOUTYYMKLV-WUJLRWPWSA-N 244.638 -0.656 0 1 BBAF CC(C)[C@]1(O)CC[C@](C)(O)[C@H](O)[C@H]1O 38974287 FQWSJPMTOUOVCC-DOLQZWNJSA-N 204.266 -0.360 0 1 BBAF Cc1cn([C@H]2CO[C@@H](CO)S2)c(=O)[nH]c1=O 3779995 GGTPCAVZUYRRNL-RNFRBKRXSA-N 244.272 -0.575 0 1 BBAF O=C(O)C1=C(CO)S[C@@H]2CC(=O)N12 26269760 GDDKATWYGLRBGR-RXMQYKEDSA-N 201.203 -0.420 0 1 BBAF Cc1cn([C@@H]2C[C@H](CO)[C@H](N)C2)c(=O)[nH]c1=O 27548172 TZIYRKWJUGUSFL-IWSPIJDZSA-N 239.275 -0.884 0 1 BBAF O=C(O)CCC[C@H](C(=O)O)[C@@H](O)C(=O)O 28645196 KVEBLTAWTCBJNF-UJURSFKZSA-N 220.177 -0.612 0 1 BBAF in-vitro O=C(CCN(CCO)CCO)c1cccnc1 45366364 QBJHJAZBCFOACZ-UHFFFAOYSA-N 238.287 -0.059 0 1 BBAF CNC=C1C=c2cc(OC)ccc2=NC1=O 2356852026 QMIRAYJNSOTRFG-UHFFFAOYSA-N 216.240 -0.261 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2cc(Cl)ncc2[nH]1 586893338 XLYZNQAZYMEYKW-SVRRBLITSA-N 243.650 -0.002 0 1 BBAF Nc1nc(=O)n([C@H]2O[C@H](CO)C=C2F)cc1F 6524245 RMFWGZMHCNHZMG-NVNXEXLPSA-N 245.185 -0.292 0 1 BBAF O=P(O)(O)CC[C@H](O)c1ncn[nH]1 27633003 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-0.038 0 1 BBAF CC(=O)NCCCCNC(=O)CCCN 13444061 KIXDYMYNUHWQNP-UHFFFAOYSA-N 215.297 -0.242 0 1 BBAF CCC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C 14507185 WCVSIZMUANDKGO-UHFFFAOYSA-N 248.242 -0.380 0 1 BBAF O[C@H]1C[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O 27896940 AIQAGOSNRMLVJK-UNQZSWDGSA-N 244.287 -0.083 0 1 BBAF C[C@H]1C(CO)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 29479644 QIZLWWOVNDOLDI-LRSZDJBLSA-N 241.243 -0.825 0 1 BBAF C[C@H]1[C@@H](CP(=O)(O)O)CCN[C@H]1C(=O)O 13650384 ZLVPCMSVENTMIA-RRKCRQDMSA-N 237.192 -0.137 0 1 BBAF OC[C@H](O)Cn1cnc2c(=S)[nH]cnc21 34819312 HEUWTPNMBAYIJW-RXMQYKEDSA-N 226.261 -0.158 0 1 BBAF COCC(=N)NCCC[C@H](N)C(=O)O 1857543577 ORKFLBDYLQRQJV-LURJTMIESA-N 203.242 -0.608 0 1 BBAF O=C(O)C(=O)O[C@H]1CC=CC(C(=O)O)=C1O 2356340808 YPCJAJNWGKHVRO-YFKPBYRVSA-N 228.156 -0.161 0 1 BBAF O=c1nc[nH]c2c1nnn2C[C@H]1CC[C@@H](CO)C1 28635955 GHPLCRDHDBNIGR-JGVFFNPUSA-N 249.274 -0.077 0 1 BBAF CC(=O)CCn1c(=O)[nH]c2c(=O)nc[nH]c21 144292371 VRZUMXVEBDYPIV-UHFFFAOYSA-N 222.204 -0.608 0 1 BBAF COc1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1 586891428 QKDPDTYKLJMBGH-VHSXEESVSA-N 238.243 -0.042 0 1 BBAF NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCOCC1 2356849409 PWCNBPYRYSNBDA-JHJVBQTASA-N 239.363 -0.012 0 1 BBAF CC(C)OC[C@H]1CNc2nc(N)[nH]c(=O)c2N1 27518715 CBKWSFVHFUICDD-ZCFIWIBFSA-N 239.279 -0.017 0 1 BBAF CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O 73310345 NHOXLNLQCPBCFP-BQBZGAKWSA-N 228.248 -0.510 0 1 BBAF O=C(O)[C@H](O)[C@@H](O)c1nc2cccnc2[nH]1 586893645 WFDKFWGDHDNKRR-PHDIDXHHSA-N 223.188 -0.563 0 1 BBAF Nc1ccn([C@H]2C[C@@H](CO)C[C@@H]2O)c(=O)n1 1562960 ADZISMWWECFDDR-CSMHCCOUSA-N 225.248 -0.870 0 1 BBAF CN1C(=O)c2cccn2[C@@]2(CC(O)=NC2=O)C1=O 13781433 HRIFDUQBARDWCY-LLVKDONJSA-N 247.210 -0.318 0 1 BBAF CC(C)C[C@@H](NP(=O)(O)O)C(N)=O 29342063 LHNDGZQCKJAVRF-RXMQYKEDSA-N 210.170 -0.431 0 1 BBAF CC(=O)O[C@H]1[C@H](C)O[C@H](O)C[C@]1(C)O 58632467 YJOQPCPEUGDGFS-ZITKLIBNSA-N 204.222 -0.204 0 1 BBAF in-vitro C[C@H](O)C[C@H](O)[C@H](O)C=CCCC(=O)O 2356600709 VUQBJMXWGGVNFO-YIZRAAEISA-N 218.249 -0.100 0 1 BBAF CC(=CCC[C@](C)(O)[C@@H](O)CO)CO 2356603063 WLZNCAXWAFHRLP-UWVGGRQHSA-N 204.266 -0.191 0 1 BBAF Cc1ncc(Cn2cnnn2)c(CO)c1O 28380229 LGNLLPKADGRUAR-UHFFFAOYSA-N 221.220 -0.377 0 1 BBAF COc1ccc(C(=O)Cn2c[n+](N)cn2)c(O)c1 29129597 IWJNKGSAZAVKFV-UHFFFAOYSA-O 249.250 -0.519 0 1 BBAF Cc1cn([C@@H]2C=C[C@@]3(CO)C[C@@H]23)c(=O)[nH]c1=O 49013645 QPYQVQQWMIJOQF-SBMIAAHKSA-N 234.255 -0.045 0 1 BBAF COC(=O)[C@H]1[C@@H](O)O[C@@H]2OC[C@]3(O)C=C[C@H]1[C@@H]23 85798205 QEGAWOPOQXLXMR-YHLMXHNASA-N 242.227 -0.986 0 1 BBAF N[C@@H](C[C@]1(C(=O)O)C=C[C@H](O)C=C1)C(=O)O 238775029 MIEILDYWGANZNH-BYULHYEWSA-N 227.216 -0.654 0 1 BBAF Nc1cccc2c1C(=O)N(C[C@H](N)C(=O)O)C2=O 2178319820 AYFXKKLQBUPELW-ZETCQYMHSA-N 249.226 -0.723 0 1 BBAF CN(O)C(=N)NCCC[C@H](N)C(=O)O 13513561 BNNZGZKJTQTHNK-YFKPBYRVSA-N 204.230 -0.976 0 1 BBAF in-vitro NS(=O)(=O)NCC1Oc2ccccc2O1 13612350 KAZJLTGACHBMSU-UHFFFAOYSA-N 230.245 -0.423 0 1 BBAF N[C@]1(C(=O)O)C[C@@](C(=O)O)([C@H]2C[C@@H]2C(=O)O)C1 100915622 NODBIMHNHGDOAW-ZNEFMWPQSA-N 243.215 -0.646 0 1 BBAF C[C@](N)(CSCCNC(=N)N)C(=O)O 1772587390 CFLKERIDJSKHSM-ZETCQYMHSA-N 220.298 -0.995 0 1 BBAF C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC[C@H]1O 1624133 YSWYQPMQIDTWJM-ARDNSNSESA-N 244.222 -0.266 0 1 BBAF CC(C)/C=c1\[nH]c(=O)/c(=C/C(C)C)[nH]c1=O 28007279 MZULNKGUJMEMFD-OZDSWYPASA-N 222.288 -0.064 0 1 BBAF C/C=C1/C2=C[C@@H](O)CN3C(=O)O[C@H]([C@H]1O)[C@H]23 28540298 VVZZZOPRFXGZHF-RMFQZOGDSA-N 223.228 -0.203 0 1 BBAF C[C@H]1C(C(=O)O)=NO[C@H]1C[C@H](N)C(=O)O 66077171 JJXSBQZTZGVXPH-WISUUJSJSA-N 216.193 -0.736 0 1 BBAF NC(=O)CC(NC(=O)CCC(=O)O)=C(O)O 69488790 WLYYCEUAWWLCSA-UHFFFAOYSA-N 232.192 -0.872 0 1 BBAF endogenous,in-vitro CC(=O)O[C@H]1COC(=O)[C@@]1(C)OC(C)=O 14591740 WFOCCZCFZZOAOM-CBAPKCEASA-N 216.189 -0.203 0 1 BBAF C[C@H]1[C@H](O)[C@@H]2OC(=O)C3=COC[C@@]1(O)[C@@H]32 169495683 CLHRRLZEKMQHFZ-HZHVFOLNSA-N 212.201 -0.816 0 1 BBAF CC(C)C1=CC(=O)OC[C@@H]([C@H](C)O)NC1=O 2356875668 ZSRVQTXPBRBQQY-CBAPKCEASA-N 227.260 -0.009 0 1 BBAF CC1(C)O[C@H]2[C@H](O)C[C@](O)(CO)C[C@H]2O1 5741960 CZCDWUBGKAXDNN-BDNRQGISSA-N 218.249 -0.615 0 1 BBAF N[C@@H](CP(=O)(O)O)c1nc2ncc[nH]c-2n1 586919866 IQRSAMMWROTODT-BYPYZUCNSA-N 243.163 -0.518 0 1 BBAF COC(=O)C[C@H]1NC(=O)[C@H]1C1(C)OCCO1 1631536 RADSUPFKGXFKEK-SVRRBLITSA-N 229.232 -0.573 0 1 BBAF CCOC(=O)[C@@H]1CNC(=O)C[C@H]1C(=O)OCC 29468974 UQEOQUSKESWWGY-HTQZYQBOSA-N 243.259 -0.135 0 1 BBAF CC(=O)N1CCOC[C@@H](OCC(=O)N(C)C)C1 2356671381 XRBYIZNZYJURCB-JTQLQIEISA-N 244.291 -0.662 0 1 BBAF C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 3777859 WWXGAYAYPQEAGA-LWIVVEGESA-N 249.274 -0.289 0 1 BBAF CCCC[C@@H]1CCN2C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1O 5784388 XVUPRKGVSFXXQZ-LZQZFOIKSA-N 229.320 -0.037 0 1 BBAF O=c1ccn([C@@H]2C=C(F)[C@H](CO)O2)c(=O)[nH]1 6524716 NAEUPXNMYRYGMX-XPUUQOCRSA-N 228.179 -0.720 0 1 BBAF C[C@H]1[C@H](O)[C@H]2OC(=O)C3=COC[C@@]1(O)[C@@H]32 238760069 CLHRRLZEKMQHFZ-ZOQAJNJPSA-N 212.201 -0.816 0 1 BBAF CC[C@H](O)[C@@H]1C[C@@H](O)[C@H](O)C=CC=CC(=O)O1 2356327521 CCFGKQCUMWRNLA-ZDCRXTMVSA-N 242.271 -0.093 0 1 BBAF COc1nc(=N)[nH]c2c1n(C)c(=O)n2C 2356805163 VEUSKXZYOKKQPY-UHFFFAOYSA-N 209.209 -0.912 0 1 BBAF O=c1[nH]c(=O)n([C@H]2C=C(CO)CO2)cc1F 3842949 QPILBHWFJIMNQO-SSDOTTSWSA-N 228.179 -0.877 0 1 BBAF N[C@H]1NC=Nc2c1ncn2[C@H]1CC[C@@H](CO)O1 21992527 UPVIAVHUWZEKAN-OOZYFLPDSA-N 237.263 -0.227 0 1 BBAF Nc1nc(N2CCC[C@H]2C(=O)O)c2nc[nH]c2n1 95485793 VXIIZOMXDGIZLY-YFKPBYRVSA-N 248.246 -0.012 0 1 BBAF CCOC(=O)/C(C(N)=O)=C(\O)c1cnccn1 106923211 KKPNWSYYZPKLIQ-FPLPWBNLSA-N 237.215 -0.206 0 1 BBAF C[C@H]1CN(C(=O)C[C@@H](N)N=O)CCO1 957693730 UTODEGGCXHGSRU-BQBZGAKWSA-N 201.226 -0.325 0 1 BBAF Nc1ncnc2c1cnn2[C@@H]1C=C[C@@H](O)[C@H]1O 38953570 DLTLOKKUARMZKV-PRJMDXOYSA-N 233.231 -0.759 0 1 BBAF CC(=O)N[C@H](CCC(=O)C[N+]#N)C(=O)O 5856332 OLEYVPMKWLVSBS-SSDOTTSWSA-O 214.201 -0.222 0 1 BBAF biogenic Cc1nnc([C@H](O)[C@@H]2CC[C@H](O)[C@H](O)C2)[nH]1 103193181 ZVFMZYXJJWMZLO-BZNPZCIMSA-N 227.264 -0.332 0 1 BBAF CC(C)CC(=O)OC[C@H](O)[C@H](O)CO 2356409224 CGJMAAGDQABEAL-SFYZADRCSA-N 206.238 -0.710 0 1 BBAF CC[C@H](CO)N1C(=O)[C@@H]2COC[C@@H]2C1=O 49112881 KYNDXUVRDPUWIO-PRJMDXOYSA-N 213.233 -0.611 0 1 BBAF CN(C)c1ncc2ncc(=O)n(C)c2n1 4238472 KUORRJBRKJMMQI-UHFFFAOYSA-N 205.221 -0.211 0 1 BBAF aggregator O=P(O)(O)OC[C@H]1C[C@H](O)C[C@@H]1O 58638584 BSAJVOLDMHTVPM-SRQIZXRXSA-N 212.138 -0.773 0 1 BBAF in-vitro COc1nccc2nc([C@@H](O)[C@@H](O)CO)[nH]c12 586887957 GYNMSWNRYNNAFM-XPUUQOCRSA-N 239.231 -0.647 0 1 BBAF OCc1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1 586893174 WNWBBYXQQYNPFG-UWVGGRQHSA-N 238.243 -0.558 0 1 BBAF CC[C@](C)(O)[C@H](O)[C@]1(C)OC(=O)[C@H](C)[C@@H]1O 2356703362 YZLNVDIAWBBPRX-HIZGUQMKSA-N 232.276 -0.179 0 1 BBAF COC1=C(NCC(=O)O)C[C@](O)(CO)CC1=N 13393269 AJGGWXHQTXRTPE-JTQLQIEISA-N 244.247 -0.944 0 1 BBAF CO[C@H]1O[C@H](C(=O)O)[C@@H]2OC(C)(C)O[C@@H]12 14687217 BTFKDZSYIKUCGF-FEEAIGFJSA-N 218.205 -0.038 0 1 BBAF O=c1[nH]c2ccc(N3CCOCC3)nc2[nH]c1=O 28761617 WPFDBKAJELTERQ-UHFFFAOYSA-N 248.242 -0.552 0 1 BBAF O=C(O)[C@@H]1C[C@@]2(C(=O)O)C=C[C@@H]3[C@@H](C2)N13 1772578567 XOTORTKXIXYKNQ-IIKKOWINSA-N 209.201 -0.073 0 1 BBAF CNC(=O)[C@H](c1csnn1)n1cncn1 40752919 MIEDARUWNQMOAF-LURJTMIESA-N 224.249 -0.535 0 1 BBAF O=C(O)C1=C[C@]2(O)C=CCO[C@H](C1)[C@@H]2O 95921358 RGHXALVTPJSFBL-KHQFGBGNSA-N 212.201 -0.552 0 1 BBAF in-vitro O=C(O)CNC(=O)c1c(O)ccn2cnnc12 116306914 NWCOQOBQSOIZIJ-UHFFFAOYSA-N 236.187 -0.751 0 1 BBAF C[C@H]1N[C@H]2C[C@@H](C)N[C@H]3C[C@@H](C)N[C@@H](N1)[C@H]23 238763261 CJFOKWNHNZBRRU-GYKLTJCLSA-N 224.352 -0.032 0 1 BBAF C[C@H](O)Cc1nc2c(O)nc(N)nc2[nH]1 586894044 YMCDOPHIMKXQDD-VKHMYHEASA-N 209.209 -0.436 0 1 BBAF CO[C@@H]1OC(=O)[C@H](CO)[C@H]2CC[C@](C)(O)[C@H]21 33831765 YIUSJQVCFWRQBQ-NCZXBJOZSA-N 230.260 -0.099 0 1 BBAF biogenic,in-vitro CC[C@H](C)C(NC(=O)[C@@H](N)CO)=C(O)O 69487909 DRQYJLVYNJMQJH-WDSKDSINSA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro C[C@@H](O)[C@H](N)C(=O)N1CCCC1=C(O)O 69488110 GYAMKBWRWUYVEQ-VDTYLAMSSA-N 216.237 -0.398 0 1 BBAF endogenous,in-vitro CO[P@@](=O)(O)c1cc(C(=O)O)[nH]n1 169336184 REXVNEBOSJYGKL-UHFFFAOYSA-N 206.094 -0.435 0 1 BBAF O=c1[nH]c(=O)n([C@H]2CO[C@@H](CO)O2)cc1Cl 3581664 DCPCHBMAICQGGJ-PHDIDXHHSA-N 248.622 -0.946 0 1 BBAF COC(=O)C(=O)CCn1cnc2c(N)ncnc21 40380067 YLPOLZFMPSJLBM-UHFFFAOYSA-N 249.230 -0.459 0 1 BBAF C[C@H](O)C(NC(=O)CCC(=O)O)=C(O)O 69488830 IWRDKLDZJZANLM-BYPYZUCNSA-N 219.193 -0.367 0 1 BBAF endogenous,in-vitro CCN1Cc2cc3c(cc2C1)[n+]([O-])c(N)n[n+]3[O-] 102173479 FWDYSVTUYTXWDR-UHFFFAOYSA-N 247.258 -0.581 0 1 BBAF CC[C@@H](C(=O)O)N1NC2=COCCN2C1=O 957743237 LIHWUQLFSZUFOG-LURJTMIESA-N 227.220 -0.079 0 1 BBAF C[C@@H]1OC(=O)[C@]2([C@H](C)CC[C@H](O)[C@@H]2O)[C@H]1O 2356284359 YEXGCFBQFMYIMF-MPXQLOKASA-N 230.260 -0.569 0 1 BBAF O=Cc1ccc2c(c1)[C@@H](O)[C@H](C(CO)CO)O2 2356723573 NHGRSQQMNDLOIB-NEPJUHHUSA-N 238.239 -0.106 0 1 BBAF O=c1ccn([C@@H]2C[C@@H]3CCCN3O2)c(=O)[nH]1 28333565 PIWWCVROIXFPNO-CBAPKCEASA-N 223.232 -0.165 0 1 BBAF C[C@@H]1CN[C@H](C(=O)O)C[C@@H]1CP(=O)(O)O 29314498 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BBAF in-vitro N[C@@H](C(=O)O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 169343038 MLGZCUCFRQKTRU-FMDGEEDCSA-N 211.217 -0.079 0 1 BBAF O=C(O)c1cnc2n(c1=O)C=CCC2=O 957743186 AWILKQXVAUEJPE-UHFFFAOYSA-N 206.157 -0.001 0 1 BBAF O=C(O)[C@H]1NC[C@@H]2ON=C(Br)[C@H]12 5851666 QGKLHUXQHRHCIF-HZLVTQRSSA-N 235.037 -0.234 0 1 BBAF NC(=O)N1C[C@H]1C1=N[C@@H](C(=O)O)CS1 28095792 DHXSTMJZWIFEQY-UHLSMALMSA-N 215.234 -0.652 0 1 BBAF CN(C)CCCc1n[n+]([O-])c2ccccc2[n+]1[O-] 28868050 DUQXJQQFYFJTNX-UHFFFAOYSA-N 248.286 -0.004 0 1 BBAF NC1=N[C@H](F)N([C@@H]2C=C[C@H](CO)O2)C=C1F 29338085 XXFFCDUWEMXOMA-SHRPOTNHSA-N 231.202 -0.003 0 1 BBAF C[C@H](O)[C@H]1CNC(=O)C(=O)N1CC(C)(C)C 13662199 YFWTXUHMHPVZIG-JGVFFNPUSA-N 228.292 -0.260 0 3 BBAF CCOC(=O)[C@H]1CC(=O)NC[C@@H]1C(=O)OCC 29468972 UQEOQUSKESWWGY-YUMQZZPRSA-N 243.259 -0.135 0 1 BBAF CC1=CC(O)=C2C(O)=NS(=O)(=O)N=C2N1 1630834 PFXJZIXSPAEQRD-UHFFFAOYSA-N 229.217 -0.081 0 1 BBAF C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC[C@@H]1O 17196835 YSWYQPMQIDTWJM-GEVIPFJHSA-N 244.222 -0.266 0 1 BBAF OC[C@H]1C[C@@H](n2cnc3cnccc32)[C@H](O)[C@H]1O 26183507 GPFHVSRZSRQUQV-HNXYORABSA-N 249.270 -0.294 0 1 BBAF CCCCCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 253681762 CNCWFVJLRHKDJX-KZZRWZIVSA-N 247.335 -0.628 0 1 BBAF Cc1cc(C)n2ncc(S(N)(=O)=O)c2n1 34292356 QOTMAIJKWDDBJN-UHFFFAOYSA-N 226.261 -0.006 0 1 BBAF CO[C@@H]1O[C@H](C)[C@H](OC)[C@@H](NC(C)=O)[C@H]1OC 2356435460 CWSBBCSCOGISCK-WVTGURRWSA-N 247.291 -0.088 0 1 BBAF CC[C@H](O)c1cnc2c(n1)c(=O)[nH]c(=O)n2C 14507164 FQXUXFKUANGZLW-LURJTMIESA-N 236.231 -0.540 0 1 BBAF CCCC[C@H](N)C(=O)NC(=O)[C@H](C)N 28466252 TVASBTDEDVVYKU-BQBZGAKWSA-N 201.270 -0.506 0 1 BBAF CC(=O)S[C@H]1CC(=O)N1S(=O)(=O)O 73196091 NUGBYQHABJIRDI-YFKPBYRVSA-N 225.247 -0.373 0 1 BBAF O=C(NN1C(=O)C=CC1=O)c1ccccc1O 1772583340 HEGVDGXYWWAENX-UHFFFAOYSA-N 232.195 -0.038 0 1 BBAF N[C@@H](C(=O)O)C(=O)c1cc(O)cnc1O 2356837230 LIIZTLDULMFESX-RXMQYKEDSA-N 212.161 -0.913 0 1 BBAF C[C@H]1CC[C@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O 13879057 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2356838031 LPOAIOPMJCBHIA-GCHJQGSQSA-N 237.255 -0.123 0 1 BBAF NC(=O)c1csc([C@H]2O[C@H](CO)[C@@H]2CO)n1 29551700 FIHYXNYWDSIAPK-JHYUDYDFSA-N 244.272 -0.717 0 1 BBAF NC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12 95577004 XUYLQSPCFOVCBQ-BXKDBHETSA-N 231.255 -0.276 0 1 BBAF C[C@@H]1CC[C@H](O)[C@H]2O[C@@]3(C)OC(=O)[C@]21[C@H]3O 103231790 JKNGNOXDYOQYER-FBJXANEASA-N 228.244 -0.204 0 1 BBAF OC[C@@H](O)[C@@H](O)c1nc2cc3cn[nH]c3cc2[nH]1 586891387 QJPQYNHKZYPWME-NXEZZACHSA-N 248.242 -0.174 0 1 BBAF CN1C[C@@H]2CN(Cc3nccn3C)CCN2C1=O 2356286878 ATDVUIDVSYGZJX-SNVBAGLBSA-N 249.318 -0.028 0 1 BBAF Nc1ccn([C@H]2S[C@@H](CO)[C@@H]2CO)c(=O)n1 28570940 AAPFYQFVMVXLDK-HAFWLYHUSA-N 243.288 -0.960 0 1 BBAF CC[N+]1=C2N(C)C=CN2C(=O)[C@@H](C)C1=O 28754797 BMCZGTSILNZQOZ-ZETCQYMHSA-N 208.241 -0.204 0 1 BBAF COC[C@@]1(CNC(=O)C2CC2)C[C@H](O)[C@H](O)C1 2356305698 YADWYRQXVWDRJK-PEGIJTEDSA-N 243.303 -0.339 0 1 BBAF COc1ccc([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1 34522118 MMPIADOYZHTWHM-DDHJBXDOSA-N 239.271 -0.578 0 1 BBAF CCCCCC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 36338457 CNCWFVJLRHKDJX-IIRVCBMXSA-N 247.335 -0.628 0 1 BBAF OC[C@H](O)[C@H](O)c1nc2nc(Cl)c[nH]c-2n1 586890285 NZZLFOUTYYMKLV-UCORVYFPSA-N 244.638 -0.656 0 1 BBAF C=C(NC(C)=O)c1nc2c(O)nc(N)nc2[nH]1 587203841 OUOPLPRQWBONQB-UHFFFAOYSA-N 234.219 -0.253 0 1 BBAF CO[C@H]1O[C@@]2(C)[C@@H](O)C[C@H]3[C@H]1COC(=O)[C@H]32 2356843605 NNNNBDAZLGGUIF-QYOCFIGYSA-N 228.244 -0.082 0 1 BBAF Nc1nc(=O)c2nnn([C@@H]3C=C[C@H](CO)C3)c2[nH]1 13887097 RUAULEQHVHTHQG-NTSWFWBYSA-N 248.246 -0.794 0 1 BBAF OCC[C@]1(CO)CC[C@@H](CO)C[C@H]1O 2356397657 GTYDEUZIKIEUMD-BBBLOLIVSA-N 204.266 -0.499 0 1 BBAF COC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@@H]1C 3975799 XUUNBOUAUWVPDD-BDVNFPICSA-N 241.243 -0.214 0 1 BBAF C[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O 26970383 FNBIMJIROHNRCR-GNDQRKBOSA-N 249.274 -0.705 0 1 BBAF Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCN)c1 40939618 DTZKWWOYTUJCTB-ZYHUDNBSSA-N 249.362 -0.349 0 1 BBAF COc1cccc2nc([C@@H](O)[C@@H](O)CO)[nH]c12 586887559 FTLIGSPKZBQTKV-XVKPBYJWSA-N 238.243 -0.042 0 1 BBAF Cc1nccc2[nH]c([C@H](O)[C@@H](O)C(=O)O)nc12 586891967 RQHHMNRHPNSAQG-HTQZYQBOSA-N 237.215 -0.255 0 1 BBAF COc1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2n1 586893214 WTFOKBLEMAIGOY-SVRRBLITSA-N 239.231 -0.647 0 1 BBAF CCC(CC)N[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O 653755892 CMXWODXNRIVFPO-RCWTZXSCSA-N 215.293 -0.214 0 1 BBAF O=C1O[C@@H]2C[C@@]3(C(=O)O)C[C@@H]1N1[C@@H](C3)[C@@H]21 1772625145 XWPZPMCIGWTYLF-XAPPXCBQSA-N 209.201 -0.398 0 1 BBAF C[C@@H](C(=O)[C@@H](C)P(=O)(O)O)[C@H](N)C(=O)O 26576672 UOEFJADYIKGHDM-WDCZJNDASA-N 239.164 -0.830 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)[C@@H]1O 29551962 QOXOGYINHIMTRG-ZKWXMUAHSA-N 249.274 -0.287 0 1 BBAF O=C(NCCN1CCCC1)P(=O)(O)O 72110002 LDJFNCBTVZZEIL-UHFFFAOYSA-N 222.181 -0.031 0 1 BBAF COC(=O)CCC=C[C@H](O)[C@@H](O)C[C@H](C)O 2356692869 NMNGCLCQWMTUMT-GUBZILKMSA-N 232.276 -0.012 0 1 BBAF CC(C)(O)C[C@H]1NC(=O)[C@H]2CCCN2C1=O 2356743768 CDZHWGQKWPGOPO-HTQZYQBOSA-N 226.276 -0.363 0 1 BBAF Cc1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2n1 586887284 DYKKXZLNONYFSP-HTQZYQBOSA-N 223.232 -0.347 0 1 BBAF Cc1cn2c(nc1=O)O[C@H]1[C@@H](O)[C@@H](CF)O[C@H]12 169708250 QTKLHMLQXNPHTE-UTSKPXGSSA-N 242.206 -0.459 0 1 BBAF COC[C@H](O)[C@H](OC)[C@H](OC)[C@H](CO)OC 238783043 JRENDKNOMRUMBT-AATLWQCWSA-N 238.280 -0.969 0 1 BBAF OB1O[C@@H](CN2CCOCC2)c2ccccc21 1772590749 RWUUJJTWGMIMSP-LBPRGKRZSA-N 233.076 -0.222 0 1 BBAF CCC[C@H]1C(=O)N(C)[C@H]2N(C)C=NN2C1=O 28769433 CEEYUARWHNPXSD-OIBJUYFYSA-N 224.264 -0.124 0 1 BBAF C[C@H]1C[C@@H]2OC(=O)[C@H]3[C@@H](O)OC[C@@]1(O)[C@H]23 238771432 SNNJSMNZDVHVIU-YKJCMVHCSA-N 214.217 -0.736 0 1 BBAF CO[C@@H]1C(=O)O[C@H]([C@@H](O)/C=C/C(C)C)[C@H]1O 621430851 BHBCJEWOTYVESN-PBTGNXOPSA-N 230.260 -0.139 0 1 BBAF CC(C)C1=CC(=O)OC[C@H]([C@H](C)O)NC1=O 2356875669 ZSRVQTXPBRBQQY-IONNQARKSA-N 227.260 -0.009 0 1 BBAF COc1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-] 1533083 DWXUPPMNVGGYRX-UHFFFAOYSA-N 208.177 -0.908 0 1 BBAF CC(C)C[C@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O 14950795 YEHIUWVXPQQDMC-HLTSFMKQSA-N 226.276 -0.507 0 1 BBAF CNC1=NS(=O)(=O)Nc2nc(C)c(C)nc21 27312807 RDAOLQWMYWYTRL-UHFFFAOYSA-N 241.276 -0.270 0 1 BBAF CN(C)c1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-] 101231415 FIPXTPHDKRJODC-UHFFFAOYSA-N 221.220 -0.850 0 1 BBAF Cc1cn(N2C[C@@H](CO)[C@@H](F)C2)c(O)nc1=O 299809820 YSGKKVVPWXTYNO-YUMQZZPRSA-N 243.238 -0.844 0 1 BBAF CO[C@]1(CO)OC(=O)[C@@H]2C=C[C@H]3[C@@H]2[C@@H]1O[C@H]3O 2356386297 CJCSOOAROHQPTG-KTRJATQDSA-N 242.227 -0.986 0 1 BBAF CCOC(=O)N[C@@H]1[C@@H]2CC(=O)[C@H](O2)[C@@H]1OC 102979871 IRWGJTXPSLHVCV-UYXSQOIJSA-N 229.232 -0.144 0 1 BBAF CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O 2018132 VXRUADVCBZMFSV-UHFFFAOYSA-N 234.160 -0.678 0 1 BBAF biogenic C[C@H]1C[C@@H](S(=O)(=O)O)N[C@@H]1C(=O)O 12501791 PZCKFQRRNSACOM-LMVFSUKVSA-N 209.223 -0.717 0 1 BBAF in-vivo O[C@H]1C=C[C@@H](NCc2ccccc2)[C@@H](O)[C@H]1O 38361463 KBEJCSPRYFMBJJ-XQHKEYJVSA-N 235.283 -0.203 0 1 BBAF CCC[C@H]1C(=O)N2N=CN(C)C2=[N+](C)C1=O 28264122 WCXMCIWEEXDTIG-SSDOTTSWSA-N 223.256 -0.342 0 1 BBAF O=C(NC(CO)=C(O)O)[C@H]1CCCN1 100387905 VANCSQUQLNDFGY-RXMQYKEDSA-N 202.210 -0.868 0 1 BBAF endogenous,in-vitro N[C@H](C(=O)O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 100870508 MLGZCUCFRQKTRU-PVFLNQBWSA-N 211.217 -0.079 0 1 BBAF C[C@@H]1C[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 169366683 WWXGAYAYPQEAGA-HSLWUYEYSA-N 249.274 -0.289 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2ccnc(O)c2[nH]1 586892022 RUJXAXZDDUTPSR-VDTYLAMSSA-N 225.204 -0.950 0 1 BBAF N=C1NC[C@H](CCCCN2CCNC2=N)N1 1857752906 GBYKGGQVGFXMSC-QMMMGPOBSA-N 224.312 -0.507 0 1 BBAF CO[C@@H]1C=C(CO)[C@@]2(CO)COC(=O)C[C@H]12 2356455103 GXSKJDWOJUWULB-FXPVBKGRSA-N 228.244 -0.525 0 1 BBAF CCCCC[C@H](O)CNC(=O)CCNC(=N)N 14650472 ACKSKQGOKMPSOD-VIFPVBQESA-N 244.339 -0.083 0 1 BBAF O=c1[nH]c(=O)n([C@H]2CO[C@H](CO)O2)cc1Cl 29416854 DCPCHBMAICQGGJ-RITPCOANSA-N 248.622 -0.946 0 1 BBAF OC[C@@H](O)[C@@H](O)c1nc2cc(Cl)ncc2[nH]1 586893331 XLYZNQAZYMEYKW-HTRCEHHLSA-N 243.650 -0.002 0 1 BBAF COC(=O)C=C1C=C[C@@H]2O[C@@](C)(C(N)=O)O[C@@H]12 2356582131 CARRZAASGLNADG-OVYXKVPISA-N 239.227 -0.359 0 1 BBAF C/C(=C\C[C@@H](O)C(C)(C)O)[C@@H](O)CO 15120786 QJGNMNVVLILWRD-UFVYQPJESA-N 204.266 -0.192 0 1 BBAF endogenous,in-man Nc1ncnc2c1ncn2/C=C1/C[C@H]1[C@@H](O)CO 45506391 OQXYWTDDSQPSMF-BEPMKGFJSA-N 247.258 -0.378 0 1 BBAF COC[C@@H]1C[C@H](NC2CCOCC2)[C@H](O)[C@H]1O 2356467859 HHJTTYSYVSDICS-VGDYDELISA-N 245.319 -0.488 0 1 BBAF CNC(=O)[C@H]1C[C@@H]1c1nc2c(O)nc(N)nc2[nH]1 587236187 UIASOLHAUVRSIG-IMJSIDKUSA-N 248.246 -0.510 0 1 BBAF CN[C@@H](Cc1c(S)ncn1C)C(=O)O 1492827 VBMIRSPJYVMQOI-YFKPBYRVSA-N 215.278 -0.076 0 1 BBAF biogenic,in-vitro N=C(CP(=O)(O)O)NCCC(=O)O 25979100 UFRHJDYSEPPTTJ-UHFFFAOYSA-N 210.126 -0.794 0 1 BBAF OC[C@H]1C[C@@H](n2cnc3cnccc32)[C@@H](O)[C@H]1O 26183502 GPFHVSRZSRQUQV-KPQFEUGASA-N 249.270 -0.294 0 1 BBAF CC1[C@H](O)CC([C@@](C)(O)CO)C[C@H]1O 100782912 NKYSPMJOKCOMFJ-SPGGCIFMSA-N 204.266 -0.502 0 1 BBAF endogenous,in-man CN(C)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-] 101101846 YLDQWSAKCNBDJL-UHFFFAOYSA-N 249.274 -0.525 0 1 BBAF COC(=O)C1=CO[C@@H](O)[C@@H]2[C@H](CO)C=C[C@@H]12 169692799 XTKPPGOIXYXHKF-RHXIMWGOSA-N 226.228 -0.197 0 1 BBAF C/C(=C\C[C@@H](O)C(C)(C)O)[C@H](O)CO 15120788 QJGNMNVVLILWRD-AOZRHXBJSA-N 204.266 -0.192 0 1 BBAF endogenous,in-man C[C@@H]1C(=O)OC[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O 34180456 RPOWAISXPHIEJS-QOSZEMKLSA-N 200.234 -0.073 0 1 BBAF O=C(O)[C@@H](O)[C@H](O)c1nc2ccnc(O)c2[nH]1 586893666 WIHCDIOVHCLDOS-WDSKDSINSA-N 239.187 -0.858 0 1 BBAF CC(C)CCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O 653747935 FQKBYZWOQFZXDI-RCWTZXSCSA-N 215.293 -0.357 0 1 BBAF N[C@@H](CNCC1CCNCC1)P(=O)(O)O 653916042 URLVWQSQTPWELN-MRVPVSSYSA-N 237.240 -0.962 0 1 BBAF N=C(N)NCCCC[C@@H](N)P(=O)(O)O 96927708 GAZYHWYZAQCLLA-YFKPBYRVSA-N 224.201 -0.898 0 1 BBAF COC(=O)[C@H]1C[C@H](O)[C@@H](O)C[C@@H]1C(=O)OC 98207774 ICVNZKRWDVXSLF-XAMCCFCMSA-N 232.232 -0.920 0 1 BBAF in-vitro C[C@@H](N)C(=O)NC(CCCCN)=C(O)O 100385821 MGSNFKXJSGTZER-ZCFIWIBFSA-N 217.269 -0.136 0 1 BBAF endogenous,in-vitro C[C@@H]1O[C@H]1c1nc2c(O)nc(N)nc2[nH]1 586917179 NJDVQLHAKQJJFN-ZAFYKAAXSA-N 207.193 0.101 0 1 BBAF C[C@H](C(N)=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13144556 XBMDEDDVYZJNRU-DFTQBPQZSA-N 234.255 -0.333 0 1 BBAF COC(=O)[C@@H](C(=O)O)[C@@H]1CCC2=C1[C@H](O)OC2 85798752 XNIJPPBKASPAIZ-AZTOOPQRSA-N 242.227 -0.085 0 1 BBAF in-man COc1ccc(C[C@@H](N)[C@H](O)C(N)=O)cc1O 957750334 OKMOKHYZXKOLSN-XCBNKYQSSA-N 240.259 -0.883 0 1 BBAF N[C@@H](C(=O)O)[C@@H]1C[C@@H]1CCP(=O)(O)O 13860882 IGVVKVNYVDTIAA-KVQBGUIXSA-N 223.165 -0.398 0 1 BBAF C[C@@H](C(=O)[C@@H](C)P(=O)(O)O)[C@@H](N)C(=O)O 26576670 UOEFJADYIKGHDM-UOWFLXDJSA-N 239.164 -0.830 0 1 BBAF CO[C@@H]1[C@H](OC)C[C@]2(OC)OC(=O)C=C2[C@H]1O 2356668525 SSQDVZRGTBAQBK-WKJUBOCMSA-N 244.243 -0.393 0 1 BBAF O=c1ccn([C@@H]2CS[C@H](CO)[C@H]2F)c(=O)[nH]1 28642336 DYSOEHXNULVIHQ-JKMUOGBPSA-N 246.263 -0.477 0 1 BBAF C[C@]1(CO)C[C@]1(F)n1ccc(N)nc1=O 28707909 KQKCXHGBXCFKGS-BDAKNGLRSA-N 213.212 -0.150 0 1 BBAF O=C(O)[C@H]1C(c2nc3cncnc3[nH]2)[C@@H]1C(=O)O 587970495 INDBLQXGUKFVSX-WDSKDSINSA-N 248.198 -0.148 0 1 BBAF N[C@H](C(=O)O)[C@H](OCc1ccco1)C(=O)O 1857631655 SKGTVOYHLSKZHI-BQBZGAKWSA-N 229.188 -0.339 0 1 BBAF CC(=O)NC[C@@H]1OC[C@@H](NCC(C)(C)C)[C@@H]1O 2356300913 ZMWNNAZKEXOETB-VWYCJHECSA-N 244.335 -0.114 0 1 BBAF O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)C[C@@H]2F)cc1F 5808075 UBORYGFEGAKOOC-FOHZUACHSA-N 248.185 -0.706 0 1 BBAF O=P(O)(O)C(NC1CC1)P(=O)(O)O 5839886 UGPXWDIZFKGVEG-UHFFFAOYSA-N 231.081 -0.623 0 1 BBAF O=C(O)COc1noc2c1C[C@H](C(=O)O)NC2 13755630 PRZFFXAQUJCEHR-RXMQYKEDSA-N 242.187 -0.763 0 1 BBAF O[C@H]1[C@@H](NCCc2ccccc2)C=C[C@@H](O)[C@H]1O 261149914 OPYUEAKJOLIWBT-RFQIPJPRSA-N 249.310 -0.160 0 1 BBAF CCNc1cnc2c(n1)c(=O)n(C)c(=O)n2C 1634923 BSBFNRWYEWTDIV-UHFFFAOYSA-N 235.247 -0.541 0 1 BBAF COc1ccc2c(c1)=[N+]([O-])C1(CCCC1)[N+]=2[O-] 45260634 FVABMGBFFIXUIL-UHFFFAOYSA-N 234.255 -0.043 0 1 BBAF O=Cc1ccc2c(c1)[C@H](O)[C@@H](C(CO)CO)O2 2356723574 NHGRSQQMNDLOIB-NWDGAFQWSA-N 238.239 -0.106 0 1 BBAF NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1 95864471 QPFUQHRKAPXHIZ-MXWKQRLJSA-N 242.319 -0.230 0 1 BBAF C[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356485860 VQZVOFZWXBQLCG-OPJPCFLTSA-N 234.248 -0.277 0 1 BBAF O=C1N[C@H](O)C=CN1[C@@H]1CS[C@@H](CO)O1 26579065 UCPIJORXTJEWFN-VQVTYTSYSA-N 232.261 -0.748 0 1 BBAF Cc1nc2ncnn2c2c1CCN2CCO 28014296 RSEZIDNJENCFLG-UHFFFAOYSA-N 219.248 -0.212 0 1 BBAF O=C1O[C@@H](O)[C@@H]2C(CO)=CC[C@@H]2[C@@H]1CO 33830792 LDJZVWVYPYDYHZ-IBCQBUCCSA-N 214.217 -0.975 0 1 BBAF biogenic,in-vitro O=c1[nH]c(=O)n(C[C@@H](O)c2ccccc2)nc1O 143742194 QIYXDLCDMZKCFU-MRVPVSSYSA-N 249.226 -0.629 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](O)C[C@H]1O 253633227 FOUIXOVSZNVXMD-BWZBUEFSSA-N 249.274 -0.145 0 1 BBAF COc1cccc2c(=O)n(-c3nnn[nH]3)cnc12 26479738 CLSRVSGUNUEBGJ-UHFFFAOYSA-N 244.214 -0.093 0 1 BBAF CN(C)c1ccn(COCCO)c(=O)n1 27849533 VGINJRCPWXPTOJ-UHFFFAOYSA-N 213.237 -0.724 0 1 BBAF CS(=O)(=O)c1ccc([C@H](O)[C@@H](O)CO)cc1 72125937 HVXLXQOZGAPITO-UWVGGRQHSA-N 246.284 -0.523 0 1 BBAF CC(C)COc1nonc1S(N)(=O)=O 299836114 GLNUFSBRORPWIL-UHFFFAOYSA-N 221.238 -0.248 0 1 BBAF Cn1cc(C=O)c2c1[C@](C)(O)[C@H](O)C[C@@H]2O 2356797651 OGCFDZMKLHDQHP-VAOFZXAKSA-N 225.244 -0.157 0 1 BBAF O=C1[C@@H]2CCCN2C(=O)[C@]2(O)CCCN12 2356800347 PYRVMBRYGHXZGB-OIBJUYFYSA-N 210.233 -0.698 0 1 BBAF Nc1cc2[nH]c(=O)c(=O)[nH]c2cc1-n1ccnc1 27526275 NUGDPXFGUXDLPI-UHFFFAOYSA-N 243.226 -0.016 0 1 BBAF N=C(N)NCCCC[C@H](N)P(=O)(O)O 96927709 GAZYHWYZAQCLLA-RXMQYKEDSA-N 224.201 -0.898 0 1 BBAF in-vitro Cc1cccc(OC[C@@H]2C[C@H](N)[C@@H](O)[C@H]2O)n1 2356292981 BSUMOKLHJVQSNY-FSZOTQKASA-N 238.287 -0.162 0 1 BBAF N[n+]1cnn(CC(=O)c2ccccc2O)c1 29129676 CAJNWGHTKAMPOU-UHFFFAOYSA-O 219.224 -0.527 0 1 BBAF OCC1(CO)CO[C@H](c2ccc(O)cc2)N1 45299873 AERFHTUXSQUGAM-SNVBAGLBSA-N 225.244 -0.266 0 1 BBAF N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@@H]1O 2356290325 POTGHGYMQVOICU-YJFSRANCSA-N 238.291 -0.776 0 1 BBAF C[C@H]1O[C@@H](c2nc(C(N)=O)cs2)[C@H](O)[C@@H]1O 6490945 FQKJMVYTLPKRQR-SHUUEZRQSA-N 244.272 -0.576 0 1 BBAF in-vitro O[C@H]1C[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O 169339919 AIQAGOSNRMLVJK-LXUNUROVSA-N 244.287 -0.083 0 1 BBAF Cc1nccc2[nH]c([C@H](O)[C@@H](O)CO)nc12 586886561 BEMWNNHTMIUEHS-IONNQARKSA-N 223.232 -0.347 0 1 BBAF C[C@@H]1C[C@H](O)[C@H](O)C=C[C@@H](O)CC(=O)O1 2356630305 KYLGPSQYGNCTQJ-BGZDPUMWSA-N 216.233 -0.649 0 1 BBAF CC[C@@]1(CO)CO[C@@H](CC(=O)O)CN1 3808884 YADOKCLZAIDRMN-IONNQARKSA-N 203.238 -0.409 0 1 BBAF C[C@H]1C[C@H](n2cnc(C(N)=O)n2)O[C@@H]1CO 40379923 RITXFHKPMCFORY-RRKCRQDMSA-N 226.236 -0.707 0 1 BBAF CS(=O)(=O)c1cccc([C@H](O)[C@H](O)CO)c1 72123105 XDUPESYHESNZJU-ZJUUUORDSA-N 246.284 -0.523 0 1 BBAF CC(C)(O)C[C@@H]1NC(=O)[C@H]2CCCN2C1=O 2356743769 CDZHWGQKWPGOPO-JGVFFNPUSA-N 226.276 -0.363 0 1 BBAF C[C@@H]1CC[C@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O 13879058 QFIGEICYFVBHEQ-NZFPMDFQSA-N 232.276 -0.225 0 3 BBAF NNc1[nH]c(=O)[nH]c(=O)c1Br 14972629 OBFAVPDSVCNUET-UHFFFAOYSA-N 221.014 -0.889 0 1 BBAF in-vivo O[C@H]1CN[C@H](CNCc2ccco2)[C@@H]1O 26501051 PZXVNBNMCOTOGT-UTLUCORTSA-N 212.249 -0.937 0 1 BBAF C[C@@H](O)C(NC(=O)[C@@H](N)CCCCN)=C(O)O 100387515 WXXHTXXVTKIBEA-RQJHMYQMSA-N 247.295 -0.775 0 1 BBAF endogenous,in-vitro COC(=O)[C@H]1[C@H]2C[C@@H](O)[C@@H](C)[C@H]2CO[C@H]1O 2356512117 NBJRYDDSTNUCAJ-MVSHAXDASA-N 230.260 -0.243 0 1 BBAF CC(=O)Nc1ccn(COCCO)c(=O)n1 26018720 MDBDEBGDVRQXSX-UHFFFAOYSA-N 227.220 -0.832 0 1 BBAF CC1=CO[C@H](O)[C@@H]2[C@@](C)(O)C[C@@H](O)[C@]12O 238764202 SXKIILGVHGTQEZ-FHNUBNKASA-N 216.233 -0.898 0 1 BBAF CC(C)C[C@@]1(C(N)=O)NC(=O)C[C@@]1(C)O 2356335076 SNBONYSNCLHAOU-ZJUUUORDSA-N 214.265 -0.473 0 1 BBAF N[C@H](CC(=O)O)C(=O)N1CCCC1=C(O)O 69486558 LRCAXSOQHBFIDL-RXMQYKEDSA-N 230.220 -0.304 0 1 BBAF endogenous,in-vitro C[C@]1(C(=O)O)N=C2C=CC=CN2[C@](C)(O)[C@H]1O 71334156 UGKTUGDKGLYMLY-INTQDDNPSA-N 238.243 -0.303 0 1 BBAF CSc1cnc(=O)n([C@@H]2C[C@@H](O)[C@@H](O)O2)c1 169365319 SYNUJBXAZLTOSR-CSMHCCOUSA-N 244.272 -0.437 0 1 BBAF CSc1nn(C(=N)O)c(N)c1C(N)=O 584905312 TUVCBRIDRHWVLF-UHFFFAOYSA-N 215.238 -0.373 0 1 BBAF in-vitro O=C1CO[C@H]2CN(Cc3cccnc3)C[C@@H]2N1 2356286453 VTFUTFZGEVAGAT-QWRGUYRKSA-N 233.271 -0.219 0 1 BBAF CC1CCN([C@@H]2[C@H](CN)O[C@H](CO)[C@H]2O)CC1 2356289645 UFJYWXGQJJEDCO-IRCOFANPSA-N 244.335 -0.834 0 1 BBAF CC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C 13306261 QGNYADYMHMVJOG-UHFFFAOYSA-N 234.215 -0.770 0 1 BBAF C=C(NC(C)=O)c1nc2c[nH]c(=N)[nH]c-2n1 587204628 YDNJGDNPAUAJJE-UHFFFAOYSA-N 218.220 -0.176 0 1 BBAF COc1cccc([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1 40875367 PIVLSVVPHOWQEF-DDHJBXDOSA-N 239.271 -0.578 0 1 BBAF CN(C)c1nc(N2CCOCC2)cc(=O)[nH]1 66259343 XJQQNUIAWBKNIC-UHFFFAOYSA-N 224.264 -0.328 0 1 BBAF Cc1nnc([C@H](O)[C@@H]2CC[C@@H](O)[C@H](O)C2)[nH]1 299849064 ZVFMZYXJJWMZLO-FNCVBFRFSA-N 227.264 -0.332 0 1 BBAF OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCCO2)O1 15962565 RYIXOZJNEIBLAM-IMSYWVGJSA-N 218.249 -0.614 0 3 BBAF O=c1nc2occc2cn1COCCO 28465571 DWFJVOKZRQTDFV-UHFFFAOYSA-N 210.189 -0.044 0 1 BBAF O[C@H]1[C@@H](NCc2ccccc2)C=C[C@@H](O)[C@H]1O 253870005 KBEJCSPRYFMBJJ-QNWHQSFQSA-N 235.283 -0.203 0 1 BBAF COCCNC(=O)[C@]1(C)C=CCN1C(C)=O 7992738 KAXMEWCQKFVLDV-NSHDSACASA-N 226.276 -0.074 0 1 BBAF N=C(N)NCCCCNCCCCNC(=N)N 13742475 FKVPYTSWZSAXRC-UHFFFAOYSA-N 243.359 -0.897 0 1 BBAF O=c1ccn([C@@H]2C=C(F)[C@H](CO)S2)c(=O)[nH]1 29391031 BNLOHWOMHHQKFS-XPUUQOCRSA-N 244.247 -0.004 0 1 BBAF NCCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 64528312 SNZBAAUBRMTBOQ-KZVJFYERSA-N 224.260 -0.502 0 1 BBAF O=C(N[C@@H]1CO[C@@H]2[C@@H](O)CO[C@@H]12)c1ccco1 2356862528 VBVMEYHYCOHBDS-GOZTYBTRSA-N 239.227 -0.464 0 1 BBAF C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O 5395931 GJPQKIQISJHKEA-QPPQHZFASA-N 230.195 -0.656 0 1 BBAF COc1cc([C@@](C)(O)CO)oc(=O)c1 14828747 RDUPDKQVHRTKKK-VIFPVBQESA-N 200.190 -0.152 0 1 BBAF CC(C)N1C=CC=C2C(=O)N[C@H](N)N=C21 27424414 UYEHZVYJLCINRQ-SNVBAGLBSA-N 206.249 -0.079 0 1 BBAF CC(C)C(NC(=O)[C@H](N)[C@@H](C)O)=C(O)O 100388421 FAFRWAUJPCJTGE-PHDIDXHHSA-N 218.253 -0.248 0 1 BBAF endogenous,in-vitro COC[C@@H](O)[C@H]1OC(=O)N[C@@H](OC)[C@H]1OC 238782879 WLNLDYRAUQYSEI-NGJRWZKOSA-N 235.236 -0.910 0 1 BBAF O=C(O)[C@H]1C[C@@]2(C(=O)O)C=C[C@H](O)[C@H](C2)O1 6361570 KRZHNRULRHECRF-CLIVKXMMSA-N 228.200 -0.380 0 1 BBAF in-vitro Cc1cn([C@H]2C=C(F)[C@@H](CO)O2)c(=O)[nH]c1=O 6521231 HOHBSAVNJFQWMJ-HTQZYQBOSA-N 242.206 -0.412 0 1 BBAF NC1=[N+](Cc2[nH]c(=O)[nH]c(=O)c2Cl)CCC1 13607772 QQHMKNYGKVVGCZ-UHFFFAOYSA-O 243.674 -0.620 0 1 BBAF O=C(O)CC[C@H](OP(=O)(O)O)C(=O)O 28876417 MZGBIOWKDIUFFG-VKHMYHEASA-N 228.093 -0.586 0 1 BBAF N[C@@H](C(=O)O)[C@H]1NC(C(=O)O)=CCS1 103524500 ILCKCFSUIJSDAX-UHNVWZDZSA-N 218.234 -0.971 0 1 BBAF in-vitro O[C@H]1C[C@@H](O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12 169339918 AIQAGOSNRMLVJK-QGKZMRNZSA-N 244.287 -0.083 0 1 BBAF Nc1ncc(-c2nc3cncnc3[nH]2)c(O)n1 587253669 MWFRQFXTBNSMDA-UHFFFAOYSA-N 229.203 0.098 0 1 BBAF C[C@@H]1CC[C@H](O)[C@@H]2O[C@@]3(C)OC(=O)[C@@]12[C@H]3O 2356722497 JKNGNOXDYOQYER-JLOHJIJVSA-N 228.244 -0.204 0 1 BBAF CNC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 4009353 JGCHIIWIPAJPHC-MBLNEYKQSA-N 234.255 -0.461 0 1 BBAF Cc1[nH]cc([C@@H](O)P(=O)(O)O)c(=O)c1O 27200159 PBFWUXSZWLWXPR-ZETCQYMHSA-N 235.132 -0.442 0 1 BBAF N[C@H]1C=CN(/C=C2/C[C@@]2(F)CO)C(=O)N1 40914245 QHWGCYGCPDIKQZ-NOFMJIGPSA-N 213.212 -0.202 0 1 BBAF C[C@@H]1OC(=O)[C@@H]2C[C@](O)([C@H](C)O)O[C@@H]12 2356846960 OSHDOVSHADANKN-KPRJIFDWSA-N 202.206 -0.594 0 1 BBAF O=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)O2)cc1Cl 6524151 DCPCHBMAICQGGJ-NTSWFWBYSA-N 248.622 -0.946 0 1 BBAF CN(C)C(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 25605611 FEZCVPDQFHFYEK-CWKFCGSDSA-N 211.217 -0.271 0 1 BBAF CC(C)(C)[C@H]1CNCCNCCNCCN1 29126458 ZWKDFYYKKAKZLD-LLVKDONJSA-N 228.384 -0.227 0 1 BBAF CN1CCCN2CCN(C)CCN(CC1)CC2 19365739 IBPQXENBZARETM-UHFFFAOYSA-N 240.395 -0.129 0 1 BBAF O=C(O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)C[C@H]1C2=O 105189274 HMRHDYJPOIFZBZ-XBTOEQGRSA-N 212.157 -0.824 0 1 BBAF Cc1ccnc2[nH]c([C@H](O)[C@@H](O)C(=O)O)nc12 586886859 HDOVRKAQUUMBRI-RNFRBKRXSA-N 237.215 -0.255 0 1 BBAF CC1(C)ON=C(C(=O)O)[C@H]1C[C@@H](N)C(=O)O 13586665 QFYVOIQOEHMUCW-RFZPGFLSSA-N 230.220 -0.346 0 1 BBAF N[C@@H](Cc1c(-c2cccnc2)o[nH]c1=O)C(=O)O 13780075 NPKVZDSIJJRENP-QMMMGPOBSA-N 249.226 -0.016 0 1 BBAF C=C(O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O)C(=O)O 26717022 PIUBYZZPBXJIFU-BWZBUEFSSA-N 244.199 -0.894 0 1 BBAF CC(C)N(C)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1 28224377 NGXNCYYHDQFKPL-SFYZADRCSA-N 229.280 -0.210 0 1 BBAF CC(NC(=O)[C@H](N)Cc1cnc[nH]1)=C(O)O 69487053 FIXIUKSPVPYMOM-SSDOTTSWSA-N 226.236 -0.299 0 1 BBAF endogenous,in-vitro C[n+]1cn(CCC(=O)O)c2nc(N)nc(O)c21 103292851 KHQKECFXTXIRKV-UHFFFAOYSA-O 238.227 -0.982 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2c(Cl)ncnc2[nH]1 586887896 GVQIMBPWVFICQJ-WUJLRWPWSA-N 244.638 -0.607 0 1 BBAF N[C@@H](c1nc2cnnc(O)c2[nH]1)C1COC1 587255544 KKNPNKPLLYHLAG-ZCFIWIBFSA-N 221.220 -0.295 0 1 BBAF CCN1C(=O)c2[nH]nc(C(=O)OC)c2C1=O 5126291 GJOOSGQNSPTMAX-UHFFFAOYSA-N 223.188 -0.188 0 3 BBAF N[C@H](C[C@@H](N)C(=O)O)N1CCCCC1 28523083 KTAGSQVRZQMDDS-SFYZADRCSA-N 201.270 -0.441 0 1 BBAF CCCCCC[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 253681771 CNCWFVJLRHKDJX-OSUNSFLBSA-N 247.335 -0.628 0 1 BBAF C[C@@H]1CN(C(=O)C[C@H](N)N=O)CCO1 957693732 UTODEGGCXHGSRU-RNFRBKRXSA-N 201.226 -0.325 0 1 BBAF N[C@@H](CCN1[CH]C=CC(C(=O)O)=C1)C(=O)O 2356315416 YMZNXGQRUYTRLQ-QMMMGPOBSA-N 225.224 -0.210 0 1 BBAF Nc1nc(OC[C@@H]2CCC(=O)N2)c2nc[nH]c2n1 10254758 UYPMMHCTXQIWDX-YFKPBYRVSA-N 248.246 -0.408 0 1 BBAF CCNc1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-] 100328072 KXSIRLPQEYPYCE-UHFFFAOYSA-N 236.231 -0.058 0 1 BBAF CC1=C(CO)[C@H](CC(=O)O)[C@H](O)[C@@H]1O 2356782490 FJPGIAPDXODWOR-NGESMGFYSA-N 202.206 -0.879 0 1 BBAF Cc1cn([C@@H]2C=C[C@H](CO)C2)c(=O)[nH]c1=O 1612924 XKLCOAHIDXDOAE-DTWKUNHWSA-N 222.244 -0.045 0 1 BBAF CCCCCC[C@@H]1N[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 28394590 CNCWFVJLRHKDJX-HGCLJGPKSA-N 247.335 -0.628 0 1 BBAF N=C(NCCN1CCNCC1)c1cnccn1 95593242 PJMDGDKPFKUAFY-UHFFFAOYSA-N 234.307 -0.703 0 1 BBAF Nc1ncnc2c1ncn2C[C@H]1CC1(CO)CO 5941369 MRLRFSHVHCTMRT-SSDOTTSWSA-N 249.274 -0.601 0 1 BBAF CCOC(=O)C[C@H](O)[C@@H](N)CCCCN 6439128 YWYXVAACIALMCZ-IUCAKERBSA-N 218.297 -0.243 0 1 BBAF in-vitro COC[C@H]1O[C@@H](OC)[C@@H](NC(C)=O)C[C@@H]1OC 238783456 NCWCUJORRSNDTM-UKKRHICBSA-N 247.291 -0.086 0 1 BBAF C[C@@H](O)[C@H]1O[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]12 17175436 ICBGDXBFVVCSND-JAJWTYFOSA-N 204.222 -0.396 0 1 BBAF Cn1c(=O)oc2c(CO)c(CO)cnc21 169317756 NBGSXLPEIJQJFT-UHFFFAOYSA-N 210.189 -0.489 0 1 BBAF CS(=O)(=O)NCc1cc(=O)c(O)co1 1857581355 POBBHDUUWGFBCP-UHFFFAOYSA-N 219.218 -0.605 0 1 BBAF OC[C@@H]1O[C@H](c2ccc(O)cc2O)[C@@H](O)[C@H]1O 2004211 AQSPFJXBIIFDHK-XWLWVQCSSA-N 242.227 -0.748 0 3 BBAF C[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1NCc1ccccc1 26570021 YZCOUWUUEXAXAH-RFSPMECJSA-N 237.299 -0.123 0 1 BBAF O=c1c(F)cn([C@H]2CCCO2)c(=O)n1CO 28966459 JDDDDOBTZSUOHS-SSDOTTSWSA-N 230.195 -0.592 0 1 BBAF N[C@H]1C=CN(/C=C2\C[C@]2(F)CO)C(=O)N1 40379264 QHWGCYGCPDIKQZ-VZHGHLCVSA-N 213.212 -0.202 0 1 BBAF NC(=O)c1cccc([C@H]2C[C@H](O)[C@@H](CO)O2)c1 84726905 QRVRACJBHUOGQA-HBNTYKKESA-N 237.255 -0.031 0 1 BBAF Cc1cn([C@@H]2O[C@H](CO)C=C2O)c(=O)[nH]c1=O 100597224 CYHFULZNXBBBPV-IMTBSYHQSA-N 240.215 -0.823 0 1 BBAF CCCCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 2356621223 SMKNLYABELUZSL-MQIGXGKASA-N 220.265 -0.369 0 1 BBAF O=c1[nH]cnc2c1ncn2[C@H]1CO[C@@H](CO)C1 5954915 OENKSAWKKLMVEL-RNFRBKRXSA-N 236.231 -0.558 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1CC[C@H](O)C[C@@H]1O 26574517 FOUIXOVSZNVXMD-RNJXMRFFSA-N 249.274 -0.145 0 1 BBAF CS[C@@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 29568986 NWGWQAPJOHZNQR-CXNFULCWSA-N 210.320 -0.107 0 1 BBAF Cc1nccc(C[C@@H]2[C@H](N)C[C@@H](O)[C@H]2CO)n1 2356479902 IDRJMLAUSQHVPC-NNYUYHANSA-N 237.303 -0.356 0 1 BBAF O=C1C(Br)=C[C@@H](O)[C@@H]2O[C@H]12 13379471 LCDPFZRKMYSWHQ-PQLUHFTBSA-N 205.007 -0.024 0 1 BBAF O=C(CCN(CCO)CCO)c1ccncc1 45337255 FQVASFUIUJNSIP-UHFFFAOYSA-N 238.287 -0.059 0 1 BBAF Cc1nccc2[nH]c([C@H](O)[C@H](O)C(=O)O)nc12 586891969 RQHHMNRHPNSAQG-SFYZADRCSA-N 237.215 -0.255 0 1 BBAF Nc1ncnc2c1cnn2[C@H]1C=C[C@H](O)[C@@H]1O 27704949 DLTLOKKUARMZKV-BIIVOSGPSA-N 233.231 -0.759 0 1 BBAF CS(=O)(=O)c1cccc([C@@H](O)[C@H](O)CO)c1 72123106 XDUPESYHESNZJU-NXEZZACHSA-N 246.284 -0.523 0 1 BBAF CCC(=O)N[C@@H](CSC)C(=O)NC 225079400 URUPUDRNELOSJW-LURJTMIESA-N 204.295 -0.010 0 1 BBAF CCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O 4134482 YUHQWGSXKIGZSX-IVZWLZJFSA-N 242.275 -0.362 0 1 BBAF O=C(O)c1nc(-c2ncc[nH]2)nc(O)c1O 13683439 TUKVQSJDSMBOHG-UHFFFAOYSA-N 222.160 -0.024 0 1 BBAF NC(=O)CC(NC(=O)[C@@H]1CCCN1)=C(O)O 100387837 XEOXABJTLIIAOQ-YFKPBYRVSA-N 229.236 -0.985 0 1 BBAF endogenous,in-vitro C[C@H](O)CC1=CC(=C[C@H](O)[C@@H](C)O)OC1=O 2356641044 BMCSEOVSJWNEJA-PJKMHFRUSA-N 228.244 -0.134 0 1 BBAF Nc1ccn([C@H]2C[C@@H]3OC[C@@H]3O2)c(=O)n1 17175439 MOOPEYFCYHHCPD-VMHSAVOQSA-N 209.205 -0.488 0 1 BBAF CC=Cc1nnnn1[C@@H]1CO[C@@H]2[C@@H](O)CO[C@@H]21 2356305636 SCYLCJYOOYFXBU-BKFJMODKSA-N 238.247 -0.594 0 1 BBAF CC(C)[C@@H]1NC(=O)[C@@H]2[C@@H](O)CCN2C1=O 2356770448 RNEHCWSOOSGIRC-FXQIFTODSA-N 212.249 -0.897 0 1 BBAF N=C(N)NCc1cc(N)cc(C(=O)O)c1 3591726 DOTAXENHNYOMRI-UHFFFAOYSA-N 208.221 -0.050 0 1 BBAF CC(C)CC(=O)OC[C@H](O)[C@@H](O)CO 2356409225 CGJMAAGDQABEAL-YUMQZZPRSA-N 206.238 -0.710 0 1 BBAF C=C(O[C@@H]1C=CC=C(C(=O)O)[C@H]1O)C(=O)O 3870001 NTGWPRCCOQCMGE-HTQZYQBOSA-N 226.184 -0.088 0 1 BBAF in-vitro,metabolite C[C@H]1CCn2cc(nn2)COCCNC1=O 95662026 JPGOOOLHSOBECV-QMMMGPOBSA-N 224.264 -0.049 0 1 BBAF COc1ccccc1O[C@@H](O)[C@H](O)CO 2356447447 SUOLNJBIQBYKHR-GMSGAONNSA-N 214.217 -0.254 0 1 BBAF Cc1c(CCOC=O)c(=O)[nH]c2nncn12 6483326 UXFZPOYYGDHIOU-UHFFFAOYSA-N 222.204 -0.558 0 1 BBAF Nc1[nH]cc[n+]1Cc1nc(O)[nH]c(=O)c1Cl 26182784 BUGFMISUFJLVFI-UHFFFAOYSA-O 242.646 -0.625 0 1 BBAF CC=Cc1nnnn1[C@@H]1CO[C@@H]2[C@H](O)CO[C@@H]21 2356305639 SCYLCJYOOYFXBU-KHUVANEUSA-N 238.247 -0.594 0 1 BBAF Nc1nc(N)c2nnn([C@H]3C=C[C@@H](CO)C3)c2n1 10553 LLFPEISXMFXSKQ-RITPCOANSA-N 247.262 -0.505 0 1 BBAF Nc1nc(N)c2nnn([C@H]3CC[C@H](CO)C3)c2n1 13215124 XVVDNPNNTOBKDF-WDSKDSINSA-N 249.278 -0.281 0 1 BBAF O=C1NCCc2c1[n+]([O-])c1ccccc1[n+]2[O-] 101361773 WTDKDHCHTDXAND-UHFFFAOYSA-N 231.211 -0.608 0 1 BBAF NS(=O)(=O)c1ccc2nc(CCO)[nH]c2c1 586894539 KWFOMNLWNVHSDI-UHFFFAOYSA-N 241.272 -0.255 0 1 BBAF Nc1ncc(-c2nc3c(N)ncnc3[nH]2)c(O)n1 587253728 OGRGJFVXVYYJCU-UHFFFAOYSA-N 244.218 -0.320 0 1 BBAF N=C1NC(=O)C(=CCCNC(=O)c2ccc[nH]2)N1 2356423468 ANXUYAZHBNSEBP-UHFFFAOYSA-N 247.258 -0.327 0 1 BBAF O=c1[nH]c2cc(C(F)(F)F)c[n+]([O-])c2[nH]c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c2ccc(O)cc2)[C@H](O)[C@H]1O 95914775 BRPXIQPSCKPBLH-RCWTZXSCSA-N 225.244 -0.881 0 1 BBAF biogenic,in-vitro CN1CCN2CCN(C)CCN(CC1)CC2 19365734 FFQWAXLMZUGNEC-UHFFFAOYSA-N 226.368 -0.519 0 1 BBAF Nc1nc2[nH]c(SCCO)nc2c(=O)[nH]1 148181727 PEAWHQSZOFOVQK-UHFFFAOYSA-N 227.249 -0.687 0 1 BBAF O=C(O)[C@@H]1COCCN1C(=S)S 299844721 VNWMGRYGHHTYJR-BYPYZUCNSA-N 207.276 -0.014 0 1 BBAF Oc1nc(N2CCNCC2)nc2c1CCO2 474609633 RPYBRSXYUWKNNG-UHFFFAOYSA-N 222.248 -0.473 0 1 BBAF N[C@H](C(=O)O)[C@H](OCC1CCC1)C(=O)O 1857745950 VXGQJPIRSUOSOK-BQBZGAKWSA-N 217.221 -0.332 0 1 BBAF C[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O 2356485858 VQZVOFZWXBQLCG-BCDAVFBBSA-N 234.248 -0.277 0 1 BBAF C[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CCC1=O 1624955 KRPHWGDCZWDBNJ-XRGYYRRGSA-N 242.206 -0.058 0 1 BBAF CC(=O)O[C@@H]1OC(=O)[C@@](O)(C(C)=O)[C@@H]1C 27860333 DUELKESNBYQUIG-MSVFPHSYSA-N 216.189 -0.611 0 1 BBAF COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H](CO)C=C[C@H]12 87723205 XTKPPGOIXYXHKF-JBBGHMQTSA-N 226.228 -0.197 0 1 BBAF C[C@H](O)C[C@H](O)[C@@H](O)C=CCCC(=O)O 2356600706 VUQBJMXWGGVNFO-CIUDSAMLSA-N 218.249 -0.100 0 1 BBAF COC(=O)[C@H]1[C@H]2CCCN2O[C@@]1(C)CO 17175275 IEGITOVAHPUMQE-MRTMQBJTSA-N 215.249 -0.064 0 1 BBAF CC1(C)COC(CCN[C@@H](CO)C(=O)O)OC1 40833833 TZXISMUAGWZUOZ-QMMMGPOBSA-N 247.291 -0.189 0 1 BBAF O=C(O)CNC(=O)c1c(O)ccn2ncnc12 116304796 NYSFBSRWXPKEJH-UHFFFAOYSA-N 236.187 -0.751 0 1 BBAF Nc1ccn([C@@H]2CC(F)(F)[C@H](CO)O2)c(=O)n1 6524742 BBEGIDJAWYEEOT-FSPLSTOPSA-N 247.201 -0.259 0 1 BBAF COC(=O)C(=Cc1cnnc(O)c1)C(=O)OC 28825833 LMEJRERHUWVJGZ-UHFFFAOYSA-N 238.199 -0.088 0 1 BBAF CCOC(=O)Cn1ncc2c(C)ncn2c1=O 29463124 GTFCIHNPPITTHW-UHFFFAOYSA-N 236.231 -0.237 0 1 BBAF Cc1cn([C@H]2CC=C(C(=O)O)O2)c(=O)[nH]c1=O 95574740 VCBQAZSWUCJWIY-SSDOTTSWSA-N 238.199 -0.268 0 1 BBAF O=C1CCC(=O)N1COCN1C(=O)CCC1=O 2023716 QIKFOEHAAPDKRH-UHFFFAOYSA-N 240.215 -0.784 0 1 BBAF in-vitro CC1=CN([C@H]2C[C@@H](O)[C@@H](CO)O2)C(=O)NC1 26477479 WITZMRTVNXDDGX-IWSPIJDZSA-N 228.248 -0.616 0 1 BBAF NC(=S)c1cc(CO)c(CO)cc1N 72284286 UGKVQVVTGNLYNA-UHFFFAOYSA-N 212.274 -0.112 0 1 BBAF OC[C@H]1CN(Cc2ccccc2)C[C@@H](O)[C@@H]1O 142339019 SGPVIQCAOCSXHN-JHJVBQTASA-N 237.299 -0.168 0 1 BBAF COc1ccccc1O[C@@H](O)[C@@H](O)CO 2356447448 SUOLNJBIQBYKHR-OIBJUYFYSA-N 214.217 -0.254 0 1 BBAF Cc1cn(CC2=NCCCN2)c(=O)[nH]c1=O 1860155 NSCSJBGXTAFSNL-UHFFFAOYSA-N 222.248 -0.763 0 1 BBAF NCCN[C@@H]1CNC[C@H]1Cc1cccc(N)n1 40420893 BETYXZSFUFTOLC-MWLCHTKSSA-N 235.335 -0.657 0 1 BBAF N[C@]1(c2nc3cnncc3[nH]2)CCOC1 587248728 VEKXPMJPUDOGQA-SECBINFHSA-N 205.221 -0.073 0 1 BBAF NCCS(=O)(=O)c1cnc(CN)s1 1857560876 RXJJDYPUGDJGBL-UHFFFAOYSA-N 221.307 -0.666 0 1 BBAF C=C1OC(=O)[C@@]2([C@@H]1O)[C@H](C)CCC(=O)[C@@H]2O 166560757 ANHHAPDWNRZSRR-YZLKNSBCSA-N 226.228 -0.236 0 1 BBAF biogenic N[C@H](CN1CCN(c2ncccn2)CC1)N=O 957697775 RWDIYHAWTCPRRH-VIFPVBQESA-N 236.279 -0.350 0 1 BBAF CCOC(=O)N1[C@H](C)C1(C(=O)OC)C(=O)OC 28530166 KBCAZPFCOCQRPW-TZRNXQDGSA-N 245.231 -0.068 0 1 BBAF OC[C@H](O)[C@H](O)c1nc2cnc(Cl)[nH]c-2n1 586890773 OUFPQCNFPOGLQU-WHFBIAKZSA-N 244.638 -0.656 0 1 BBAF C[C@@H]1OC(=O)[C@@H]2C[C@](O)([C@@H](C)O)O[C@H]12 2356846961 OSHDOVSHADANKN-OEQWSMLSSA-N 202.206 -0.594 0 1 BBAF Cc1cn(CC2=NC[C@H](C)N2)c(=O)[nH]c1=O 3592382 FXNSSTGINKHRQS-ZETCQYMHSA-N 222.248 -0.765 0 1 BBAF CCOC(=O)N[C@@H]1[C@H]2CC(=O)[C@H](O2)[C@@H]1OC 5834908 IRWGJTXPSLHVCV-LURQLKTLSA-N 229.232 -0.144 0 1 BBAF CC=C1C2=C[C@H](O)CN3C(=O)O[C@H]([C@H]1O)[C@@H]23 2356744322 VVZZZOPRFXGZHF-OIBQRHFYSA-N 223.228 -0.203 0 1 BBAF C[C@@H](C(=O)O)[C@@H](O)CCCOP(=O)(O)O 34624561 MQRCYOMQUQMVCH-RITPCOANSA-N 242.164 -0.043 0 1 BBAF in-vivo CO[C@H]1[C@@H]2CCO[C@@H]3OC[C@](O)([C@@H]1O)[C@H]32 238744934 OKLIAPLLOUMEOG-SWKORFGHSA-N 216.233 -0.884 0 1 BBAF CO[C@H]1[C@@H]2CCO[C@@H]3OC[C@@](O)([C@@H]32)[C@@H]1O 238775226 OKLIAPLLOUMEOG-TYKPCOJTSA-N 216.233 -0.884 0 1 BBAF C[C@@H]1COC(=O)[C@@H]2[C@@H]1C[C@H](O)[C@]2(C)O 2356704309 PEZCHMXCLXLNIE-XAVNFNALSA-N 200.234 -0.073 0 1 BBAF C[C@@H](N)C(=O)NC(CCC(=O)O)=C(O)O 69486191 DDESLFGEEJITOV-SCSAIBSYSA-N 218.209 -0.400 0 1 BBAF endogenous,in-vitro C[S@](=O)CC(=N)NCCC[C@H](N)C(=O)O 263620921 PZGMBMRDRVWIGU-XHLQUELWSA-N 235.309 -0.876 0 1 BBAF in-vitro N/C(=C\c1ccc(O)cc1)C(=O)NCC(=O)O 103521097 LQVABVRJNRHIKV-UITAMQMPSA-N 236.227 -0.107 0 1 BBAF in-vitro C[C@]12CC(=O)[C@@H]3C[C@@]1(O)O[C@H](O2)[C@H]3CO 238747598 KNVSYDKAXGHRJZ-OKJJWFQTSA-N 214.217 -0.592 0 1 BBAF O=C(O)[C@H]1C[C@@]2(C(=O)O)C=C[C@@H]3[C@@H](C2)N13 1772578568 XOTORTKXIXYKNQ-SPIULWCRSA-N 209.201 -0.073 0 1 BBAF OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCCO2)O1 15962578 JGQGCDRSYLUANL-LMLFDSFASA-N 232.276 -0.224 0 3 BBAF CNC(=O)CN(C)C(=O)CCC(=O)N(C)C 1652758 OESABNWIXLAAPF-UHFFFAOYSA-N 229.280 -0.941 0 1 BBAF C/C(=C\CC[C@@H](C(=O)O)[C@@H]1CNC(=N)N1)CO 96915255 MKVOYTACJBMDBA-UEXUUTQISA-N 241.291 -0.098 0 1 BBAF Cc1cn([C@@H]2C[C@@H](CO)C[C@H]2O)c(=O)[nH]c1=O 105274567 UOMIFHHXGMACGF-IWSPIJDZSA-N 240.259 -0.851 0 1 BBAF COC(=O)[C@H]1[C@H]2C=C[C@@]3(O)CC[C@@H](O[C@H]1O)[C@H]23 2356329284 ASNRHZXVVZZGSB-ROUUMZCASA-N 240.255 -0.180 0 1 BBAF CC1(C)S[C@H]([C@@H](CO)C(=O)O)N[C@H]1C(=O)O 5963858 NVIIKEPLEZSMNU-NGJCXOISSA-N 249.288 -0.426 0 1 BBAF in-vitro C[C@@H]1O[C@@H](CO)O[C@H]1n1cc(F)c(N)nc1=O 40554402 BPAKRANPRUCNIH-CVTKMRTPSA-N 245.210 -0.783 0 1 BBAF CONc1nc2nonc2nc1NOC 18119350 KEHZMSNGWOYJQH-UHFFFAOYSA-N 212.169 -0.041 0 3 BBAF NCC[P@](=O)(O)CC[C@H](N)C(=O)O 13674132 VUFGAGGXOZBMKY-YFKPBYRVSA-N 210.170 -0.983 0 1 BBAF COC(=O)c1cc(=O)oc2nc(O)[nH]c(=O)c12 84729200 KLLIHTOOFDTYLF-UHFFFAOYSA-N 238.155 -0.632 0 1 BBAF N[C@@H](CCCNCCC(=O)O)C(=O)O 59066205 URXCSHLKVIJKBJ-LURJTMIESA-N 204.226 -0.757 0 1 BBAF in-vitro C[C@@H](O)[C@@H](N)C(=O)NC(CCCCN)=C(O)O 100388286 GSYMTLKCWCEZAJ-HTRCEHHLSA-N 247.295 -0.775 0 1 BBAF endogenous,in-vitro OC[C@H]1CN(Cc2cccs2)C[C@@H](O)[C@@H]1O 143036703 KCZNVTQEXHDTJB-FBIMIBRVSA-N 243.328 -0.106 0 1 BBAF CCOC(=O)N1CCN([N+](=O)NO)CC1 143405822 CSEDICQSJUOIQL-UHFFFAOYSA-N 219.221 -0.652 0 1 BBAF O=C(O)CC[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O 59065430 ZINWPIUEIVPAIN-CRCLSJGQSA-N 248.187 -0.273 0 1 BBAF in-vitro O=C(O)C[C@H](O)Cc1nc2cnnc(O)c2[nH]1 586889387 LAAJZEMSHGQGNN-SCSAIBSYSA-N 238.203 -0.563 0 1 BBAF O=C(O)[C@@H]1C[C@@]2(C(=O)O)C=C[C@H]3[C@@H](C2)[N@]13 1857743987 XOTORTKXIXYKNQ-WMXRJLHOSA-N 209.201 -0.073 0 1 BBAF CO[C@H]1CC(C(=O)O)C[C@H](OC)C1O 2356464132 YUPTUNNQGRXCIO-BWWPFHEWSA-N 204.222 -0.128 0 1 BBAF CS(=O)(=O)c1cccc([C@@H](O)[C@@H](O)CO)c1 72123108 XDUPESYHESNZJU-VHSXEESVSA-N 246.284 -0.523 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[C@H]2[C@H]1O 253691531 SDEAOJDQCWVDBI-KQYNXXCUSA-N 249.230 -0.934 0 1 BBAF O=C(O)C[C@H](O)Cc1nc2cncnc2[nH]1 586888590 IXGQFDHRZJHFEL-RXMQYKEDSA-N 222.204 -0.269 0 1 BBAF C[C@@](O)(C(=O)N1CCNCC1)C(F)(F)F 13804174 ORAQZIDMRKQWNL-SSDOTTSWSA-N 226.198 -0.269 0 1 BBAF COC(=O)C[C@@H]1C=C[C@@H](N)[C@H](CO)O1 95678430 PDEPTYJJYHVXNY-RNJXMRFFSA-N 201.222 -0.807 0 1 BBAF CN(CCC[C@H](N)C(=O)O)[C@@H](N=O)NO 169727403 DYZCCMRXFUJDLR-CAHLUQPWSA-N 220.229 -0.861 0 1 BBAF CO[C@H](C)[C@H](O)[C@H](O)[C@H]1C=C(C)C(=O)O1 2356549542 FUNQMDCXBHDBED-LURQLKTLSA-N 216.233 -0.385 0 1 BBAF COC(=O)C(=O)N[C@H](CCSC)C(=O)OC 26579181 JYDIRFLSLIHJLJ-ZCFIWIBFSA-N 249.288 -0.430 0 1 BBAF O=c1ccn([C@H]2C[C@@H]3CCCN3O2)c(=O)[nH]1 28333572 PIWWCVROIXFPNO-IONNQARKSA-N 223.232 -0.165 0 1 BBAF C[C@@H]1C[C@H](S(=O)(=O)O)N[C@H]1C(=O)O 33821219 PZCKFQRRNSACOM-MROZADKFSA-N 209.223 -0.717 0 1 BBAF in-vivo O=C(O)C(=O)C[C@@]1(C(=O)O)C=C[S@@](=O)CC1 62592275 CASDQHBWCWAVHW-ABKXIKBNSA-N 246.240 -0.233 0 1 BBAF in-vitro CC(NC(=O)[C@@H](N)CC(=O)O)=C(O)O 69486488 VMVUEQJGFDFLEM-BYPYZUCNSA-N 204.182 -0.790 0 1 BBAF endogenous,in-vitro O=c1[nH]nc(C[C@@H]2CNCCN2)c2c1CCCC2 167444594 MZSPTZZUFNQCKF-SECBINFHSA-N 248.330 -0.247 0 1 BBAF C[C@@H]1CCC[C@@H]2[C@H](O)[C@@H](O)[C@H](CO)N12 2356430609 WWCHNEZLPVURTG-ZJDVBMNYSA-N 201.266 -0.674 0 1 BBAF C[C@H](c1cnc[nH]1)[C@@H](NC(=O)CCN)C(=O)O 2356471816 ZSJAJEGYAIJZKD-HZGVNTEJSA-N 240.263 -0.569 0 1 BBAF COC(=O)C[C@H]1NC(=O)[C@@H]1C1(C)OCCO1 1631537 RADSUPFKGXFKEK-HTRCEHHLSA-N 229.232 -0.573 0 1 BBAF COC(=O)C(=O)NC[C@@H](C)C(=O)OC 26580048 VHQSUHKGFAKXMO-RXMQYKEDSA-N 203.194 -0.915 0 1 BBAF CCCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 196174943 SMKNLYABELUZSL-SRQGCSHVSA-N 220.265 -0.369 0 1 BBAF CCCC(=O)CS(=O)(=O)N[C@@H]1CCOC1=O 223545615 YKKDMAGMJTYQSG-MRVPVSSYSA-N 249.288 -0.410 0 1 BBAF O=C(O)/C=C(/C=C/C(=O)O)[C@H](O)CC(=O)O 535386638 QZBAPOXIHSUTHJ-ZPFWNQHASA-N 230.172 -0.526 0 1 BBAF in-vitro CC(C)[C@@H](NC(=O)[C@H](N)CCCN)C(=N)N 2356493524 VWMHHNLTLJJMOG-HTQZYQBOSA-N 229.328 -0.871 0 1 BBAF OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCCO2)O1 12726041 JGQGCDRSYLUANL-ZRUFSTJUSA-N 232.276 -0.224 0 3 BBAF COc1nc(N)c2ccn(COCCO)c2n1 29317429 HITWEXURDFRWFL-UHFFFAOYSA-N 238.247 -0.012 0 1 BBAF CN1C(=O)NC[C@H](C(=O)Nc2ccncc2)C1=O 213408700 ZDRAHYFKEDDMEN-MRVPVSSYSA-N 248.242 -0.182 0 1 BBAF CS(=O)(=O)/C=C\c1nc2c(N)ncnc2[nH]1 586925193 FXGFFEZDOBTZAT-IHWYPQMZSA-N 239.260 -0.050 0 1 BBAF CC(=O)NC[C@@H]1OC[C@H](NCC(C)(C)C)[C@@H]1O 2356300907 ZMWNNAZKEXOETB-DCAQKATOSA-N 244.335 -0.114 0 1 BBAF NCCN[C@H]1CNC[C@H]1Cc1cccc(N)n1 23247642 BETYXZSFUFTOLC-KOLCDFICSA-N 235.335 -0.657 0 1 BBAF Cc1cn(CC[C@H](O)CCCO)c(=O)[nH]c1=O 26499220 DUXYPEZUIFRQAM-SECBINFHSA-N 242.275 -0.631 0 1 BBAF O[C@H]1C[C@@H](O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@@H]12 27896945 AIQAGOSNRMLVJK-NZHYYXIDSA-N 244.287 -0.083 0 1 BBAF O=C(O)CC(NC(=O)[C@@H]1CCCN1)=C(O)O 69487762 UWPFUPCOZCQBKT-YFKPBYRVSA-N 230.220 -0.386 0 1 BBAF endogenous,in-vitro OC[C@@H](O)[C@H](O)c1nc2cnc(Cl)[nH]c-2n1 586890772 OUFPQCNFPOGLQU-UHNVWZDZSA-N 244.638 -0.656 0 1 BBAF Cc1[nH]cc([C@H](O)P(=O)(O)O)c(=O)c1O 27200164 PBFWUXSZWLWXPR-SSDOTTSWSA-N 235.132 -0.442 0 1 BBAF CO[C@@H]1C(=O)O[C@@H](OC)[C@@H](OC)[C@@H]1OC 31896304 FMBCKALBVPWSTF-UTSKPXGSSA-N 220.221 -0.439 0 1 BBAF CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O 40933345 ZSSSYSCTVWUGPI-RQJHMYQMSA-N 246.263 -0.595 0 1 BBAF c1nc(Nc2nnn[nH]2)c2nc[nH]c2n1 98084592 MTLJSHKZRIQMQV-UHFFFAOYSA-N 203.169 -0.390 0 1 BBAF CN(C)c1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-] 101979259 CEITVJCBVHLYGP-UHFFFAOYSA-N 221.220 -0.850 0 1 BBAF CCOC(=O)/C(C(N)=O)=C(/O)c1cnccn1 102951657 KKPNWSYYZPKLIQ-BQYQJAHWSA-N 237.215 -0.206 0 1 BBAF C=C1C=C(OC[C@@H](C)N)N2NC=NC2=N1 958006903 AFUUBWJTXLXFRC-ZCFIWIBFSA-N 207.237 -0.077 0 1 BBAF C[C@@H]1CC[C@H](O)[C@]2(CC(=O)[C@H](O)[C@@H](C)O2)O1 2356542026 LFNDZFYUCGBASZ-BTEFKNAISA-N 230.260 -0.019 0 1 BBAF COC(=O)C=CC(=O)N[C@@H](C)C(=O)OC 2356810225 AXLMQGRRCSKYDG-LURJTMIESA-N 215.205 -0.607 0 1 BBAF CC[C@H](O)C1=C(CO)C(OC)=C[C@H](O)O1 40977348 OEFHOBYLAXIGLN-IONNQARKSA-N 216.233 -0.117 0 1 BBAF [O-][N+]1=c2ccccc2=[N+]([O-])C12CCCC2 45260608 QZCVQCBKKCGVGT-UHFFFAOYSA-N 204.229 -0.052 0 1 BBAF CO[C@@H]1C(=O)O[C@H]([C@H](O)C=CC(C)C)[C@H]1O 2356442407 BHBCJEWOTYVESN-KYXWUPHJSA-N 230.260 -0.139 0 1 BBAF CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 5499077 PHUOJWOHGMYMJL-VDAHYXPESA-N 247.258 -0.369 0 1 BBAF NN1C(=O)Nc2ccccc2[C@]12NC(=O)NC2=O 13455819 YYQPNSRPIWZGMS-JTQLQIEISA-N 247.214 -0.600 0 1 BBAF C[C@H](N)C(=O)N1CCC[C@H]1P(=O)(O)O 26290676 QFHRCQQBMCSLDS-NTSWFWBYSA-N 222.181 -0.540 0 1 BBAF CCCN1C=CC=C2C(=O)N[C@H](N)N=C21 27428079 GMLQXCJLQFOMRX-SNVBAGLBSA-N 206.249 -0.077 0 1 BBAF Cc1c(/C=C(/CO)CF)n(C)c(=O)[nH]c1=O 98208901 NEZZLCCSEJKABY-XVNBXDOJSA-N 228.223 -0.273 0 1 BBAF in-vitro O=C(O)CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 105337432 KXETVEDTUWAYHA-GCXDCGAKSA-N 221.212 -0.122 0 1 BBAF CC(C)=CCN1C[C@@H](O)[C@H](O)[C@@H](CO)C1 142639110 PQAUOIYEPRBRRD-GMTAPVOTSA-N 215.293 -0.402 0 1 BBAF CS(=O)(=O)/C=C/c1nc2c(N)ncnc2[nH]1 586925199 FXGFFEZDOBTZAT-NSCUHMNNSA-N 239.260 -0.050 0 1 BBAF C[C@@H]1CC(=O)N[C@@H]2CC[C@H](S(N)(=O)=O)C[C@H]12 618011961 NHYLNZWYLNUGCK-BZNPZCIMSA-N 246.332 -0.032 0 1 BBAF COC(=O)CCC=C[C@H](O)[C@H](O)C[C@@H](C)O 2356692870 NMNGCLCQWMTUMT-KXUCPTDWSA-N 232.276 -0.012 0 1 BBAF COC(=O)CCC=C[C@H](O)[C@H](O)C[C@H](C)O 2356692871 NMNGCLCQWMTUMT-LPEHRKFASA-N 232.276 -0.012 0 1 BBAF C#CCO[C@@H]1CCN2C(=O)[C@@H](C)NC(=O)[C@@H]2C1 3839869 JSUZTEMOYOXWJL-BBBLOLIVSA-N 236.271 -0.486 0 1 BBAF biogenic CC(C)O[P@@](=O)(O)OC[C@@H](N)C(=O)O 6364760 DALHHSOTZKMXMV-RXMQYKEDSA-N 227.153 -0.060 0 1 BBAF in-vivo COc1ccn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)n1 6483967 VGOBKNZZQQHPCN-LKEWCRSYSA-N 244.222 -0.130 0 1 BBAF CC(=O)C[C@]1(O)CO[C@H](CO)CC1=O 13378381 PBRCAHWVKWJHMV-CBAPKCEASA-N 202.206 -0.953 0 1 BBAF O=C(O)[C@@H]1CCCN1C(=O)CP(=O)(O)O 13599894 FRYRZVPIOLRNTA-YFKPBYRVSA-N 237.148 -0.760 0 1 BBAF CO[C@H]1OC(=O)[C@@H](CO)[C@H]2CC[C@](C)(O)[C@@H]12 33831766 YIUSJQVCFWRQBQ-RMAYHROUSA-N 230.260 -0.099 0 1 BBAF C[C@H]1C[C@@H](n2ncc3c(N)ncnc32)[C@H](O)[C@@H]1O 36427948 MIMRTFSEKBAXPW-HKVUECMASA-N 249.274 -0.289 0 1 BBAF O[C@H]1C=C[C@@H](NCc2ccccc2)[C@@H](O)[C@@H]1O 28475862 KBEJCSPRYFMBJJ-YVECIDJPSA-N 235.283 -0.203 0 1 BBAF O[C@H]1CN(OCc2ccccc2)C[C@@H](O)[C@H]1O 102945275 RZVUXZBOYSQAPJ-ZSBIGDGJSA-N 239.271 -0.484 0 1 BBAF CC[C@H](C)[C@H]1NC(=O)[C@@]2(O)CCCN2C1=O 2356714785 JQIOBJUVYWKCSU-RNSXUZJQSA-N 226.276 -0.158 0 1 BBAF NC(=O)CC[C@H](NC(=O)c1ccccc1)C(N)=O 13558647 BXICTDGUEKFAKX-VIFPVBQESA-N 249.270 -0.464 0 1 BBAF C[C@@H]1CC[C@H](O)[C@@H](O)CC(=O)CC(=O)O1 14958734 BQLVCFSSBHZBCF-YEPSODPASA-N 216.233 -0.217 0 1 BBAF C/C(=C\CC[C@@](C)(O)[C@H](O)CO)CO 15120792 WLZNCAXWAFHRLP-PSVJHUJZSA-N 204.266 -0.191 0 1 BBAF endogenous,in-man C[C@@H]1[C@@H](NCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 26570015 YZCOUWUUEXAXAH-ZGYLKHSLSA-N 237.299 -0.123 0 1 BBAF CC(=O)N1N[C@H](C)N(C(C)=O)N[C@@H]1C 40505164 AJNKAYNNVNLIDB-WDSKDSINSA-N 200.242 -0.602 0 1 BBAF O=C(O)c1cc(O)cc(C(=O)[PH](O)(O)O)c1 169721482 UFZHRSHDIHOUAS-UHFFFAOYSA-N 248.127 -0.298 0 1 BBAF O=C(O)c1nonc1NCn1ccnn1 1857554860 JXAIQWOTUABKOO-UHFFFAOYSA-N 210.153 -0.571 0 1 BBAF COC(=O)[C@@H]1[C@H](O)O[C@@H]2CC[C@]3(O)C=C[C@@H]1[C@H]23 2356329283 ASNRHZXVVZZGSB-DGFOFKHCSA-N 240.255 -0.180 0 1 BBAF CN(O)C(=N)NCCC[C@@H](N)C(=O)O 27550269 BNNZGZKJTQTHNK-RXMQYKEDSA-N 204.230 -0.976 0 1 BBAF CC(C)S(=O)(=O)N1CC[C@@H]2NC(=O)C[C@@H]2C1 71330309 DHWFAXMGRNQYMJ-BDAKNGLRSA-N 246.332 -0.065 0 1 BBAF C[C@@H](N)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100385792 APIVQLQYANRANJ-RXMQYKEDSA-N 226.236 -0.299 0 1 BBAF endogenous,in-vitro NC1=NC(=O)[C@@H]2NC=C(Cc3ccsc3)[C@H]2N1 100752929 NYWACLHMKOAZOP-RKDXNWHRSA-N 248.311 -0.041 0 1 BBAF NC1=N[C@H]([C@H]2CCNC(=O)c3[nH]ccc32)C(=O)N1 137105432 IZDCPWUUGIDGOX-POYBYMJQSA-N 247.258 -0.955 0 1 BBAF C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 169366680 WWXGAYAYPQEAGA-SQEXRHODSA-N 249.274 -0.289 0 1 BBAF CC1=CN([C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1 26477487 WITZMRTVNXDDGX-YIZRAAEISA-N 228.248 -0.616 0 1 BBAF CCCCCC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 28394595 CNCWFVJLRHKDJX-ROHXPCBUSA-N 247.335 -0.628 0 1 BBAF CC1(C)O[C@@H]2[C@@H](O)[C@@H](CO)O[C@@]2(C(F)F)O1 31901431 XJISWBRFPIQWMB-FMDIHHLLSA-N 240.202 -0.149 0 1 BBAF CCOC(=O)/C=C/NC(=O)[C@@H](O)C(C)(C)CO 147785006 UODYIAANLFXPCH-VUHVRTRXSA-N 245.275 -0.441 0 1 BBAF N=c1[nH]cc2nc(C[C@@H](O)CC(=O)O)nc-2[nH]1 586889267 KDIKQHWNKIYDHH-SCSAIBSYSA-N 237.219 -0.905 0 1 BBAF CN[C@@H]([C@@H](O)c1ccc(O)cc1)S(=O)(=O)O 2356330329 IHOFIRRZRGGHFA-DTWKUNHWSA-N 247.272 -0.141 0 1 BBAF COC(=O)[C@@H](N)CCCN(C)C(=N)N 40895083 AZMNKJWPGVAHDH-LURJTMIESA-N 202.258 -0.908 0 1 BBAF CCCN(CCC)C(=O)[C@H](O)[C@H](O)CO 58650004 JYHQCIGUBKFYNN-RKDXNWHRSA-N 219.281 -0.651 0 1 BBAF in-vitro COC(=O)[C@@H]1[C@@H](O)O[C@@H]2OC[C@]3(O)C=C[C@@H]1[C@H]23 169599818 QEGAWOPOQXLXMR-FRZZSVDZSA-N 242.227 -0.986 0 1 BBAF CC1=CNC(=O)N[C@@H]1C1=NC(=O)NC(=N)[C@H]1O 535384761 TZXQUBLGYHZQOH-NJGYIYPDSA-N 237.219 -0.926 0 1 BBAF biogenic,in-vitro CCCCNS(=O)(=O)N[C@H]1CCOC1=O 29123728 YZPGBIDAMFVAER-ZETCQYMHSA-N 236.293 -0.474 0 1 BBAF COC(=O)c1ccc(OC[C@H](O)CO)cc1O 45228649 SFVJZZMFDHDCEL-SSDOTTSWSA-N 242.227 -0.089 0 1 BBAF O=c1[nH]n2c(O)ccnc2c1-c1nnns1 299816450 ZUVQGAUVQAEZQL-UHFFFAOYSA-N 236.216 -0.358 0 1 BBAF CC1=NN(C)C(=O)[C@H](N2CCOCC2)C1 1857630237 WXDBVRUCYCFCGU-SECBINFHSA-N 211.265 -0.075 0 1 BBAF C=C(O[C@@H]1C=C(C(=O)O)C=C[C@@H]1N)C(=O)O 3869292 OIUJHGOLFKDBSU-JGVFFNPUSA-N 225.200 -0.122 0 1 BBAF biogenic,in-vitro C=CCO[C@H]1CCN2C(=O)CNC(=O)[C@@H]2C1 6293480 ZCGZVNARPSSIGF-IUCAKERBSA-N 224.260 -0.322 0 1 BBAF biogenic NS(=O)(=O)c1nn2ccnc2s1 28223100 KZTCHLRGBAMGBG-UHFFFAOYSA-N 204.236 -0.562 0 1 BBAF C[C@@H]1C=C[C@H](O)[C@H]2O[C@@]3(C)OC(=O)[C@]21[C@H]3O 103231181 ZMFMHHDPSXFPHY-FBJXANEASA-N 226.228 -0.428 0 1 BBAF C[C@H](O)CC1=CC(=C[C@H](O)[C@H](C)O)OC1=O 2356641041 BMCSEOVSJWNEJA-BYULHYEWSA-N 228.244 -0.134 0 1 BBAF COC[C@H](O)[C@@H]1OC(=O)N[C@H](OC)[C@@H]1OC 2356627792 WLNLDYRAUQYSEI-RULNZFCNSA-N 235.236 -0.910 0 1 BBAF OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCCCO2)O1 15962572 JGQGCDRSYLUANL-MMWGEVLESA-N 232.276 -0.224 0 3 BBAF Cn1cccc1/C=c1\sc2n(c1=O)CCN=2 35042354 QXBUTWLGUWNWON-CLFYSBASSA-N 233.296 -0.290 0 1 BBAF Cc1cn([C@H]2O[C@@H](CO)C[C@@H]2F)c(=O)[nH]c1=O 5808263 NPHYUIHLLMXOFR-FJXKBIBVSA-N 244.222 -0.537 0 1 BBAF N/N=c1/nc2n(c3ncccc13)C=CNN2 17216321 QFUWHSHBNNLUBF-UHFFFAOYSA-N 215.220 -0.436 0 1 BBAF O=C(O)[C@H]([18F])C[C@@H](CP(=O)(O)O)C(=O)O 103065241 SJIJEWUUIKDXIM-KJGKDTJISA-N 243.114 -0.322 0 1 BBAF CC(C)[C@@H]1OC(=O)CC[C@H](O)C=C[C@H](O)[C@H]1O 2356779354 ACOJSDCJVLNWBV-DMWPJOQESA-N 244.287 -0.013 0 1 BBAF Nc1ncnc2c1ccn2CC=C(CO)CO 1861483 OQSUHIUZWBMNIN-UHFFFAOYSA-N 234.259 -0.076 0 1 BBAF C[C@@H]1C[C@H](O)C(=O)CC[C@@H](O)CC(=O)O1 29041842 YVRSFHGCOSYPMO-BHNWBGBOSA-N 216.233 -0.217 0 1 BBAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)NCC(=O)N2 143670205 QKAPYJRSHYQNJL-LURJTMIESA-N 249.274 -0.008 0 1 BBAF N[C@]1(C(=O)O)C[C@H]1Cc1nsnc1O 299831852 OHIHVNYWJFNZHQ-WVBDSBKLSA-N 215.234 -0.412 0 1 BBAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(F)cnc2[nH]1 586886808 HBOACZNGIXRTMX-RITPCOANSA-N 241.178 -0.424 0 1 BBAF CCCCCC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 28394601 CNCWFVJLRHKDJX-KQSJRHEJSA-N 247.335 -0.628 0 1 BBAF COC(=O)[C@@H]1CO[C@@H]2OC[C@]3(O)C=C[C@H]1[C@H]23 33830869 OXHCWCWKXULCPL-QVKSAMRXSA-N 226.228 -0.305 0 1 BBAF biogenic,in-vitro CO[C@]1(CO)OC(=O)[C@@H]2C=C[C@H]3[C@@H]2[C@H]1O[C@H]3O 2356386299 CJCSOOAROHQPTG-XCNJGVODSA-N 242.227 -0.986 0 1 BBAF C[C@@H](O)C(NC(=O)CCC(=O)O)=C(O)O 69488829 IWRDKLDZJZANLM-SCSAIBSYSA-N 219.193 -0.367 0 1 BBAF endogenous,in-vitro COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1[C@H](O)[C@@H]1O[C@@]12C 95912711 DBSFXQQYSTYAIT-QMWNWAEVSA-N 242.227 -0.844 0 1 BBAF biogenic,in-vitro CCCN[C@H](Cn1ccc(O)nc1=O)C(=O)O 2356286125 SWHWKHHSNPJKNE-SSDOTTSWSA-N 241.247 -0.598 0 1 BBAF O=C(O)[C@@H](O)c1cccc([C@H](O)C(=O)O)c1 28979316 YSUHBROHWRSYSF-YUMQZZPRSA-N 226.184 -0.077 0 1 BBAF NC(=O)c1csc([C@H]2C[C@@H](CO)[C@@H]2CO)n1 29551682 YJAVNLLGOSYZBN-ACZMJKKPSA-N 242.300 -0.054 0 1 BBAF Cc1c(Cl)n(COCCO)c(=O)[nH]c1=O 6520123 APOHMHSJHSNWMU-UHFFFAOYSA-N 234.639 -0.535 0 1 BBAF C[C@@H](O)COCn1cnc2c(=O)[nH]c(N)nc21 27899077 ZHCQSCFIQVNGCK-RXMQYKEDSA-N 239.235 -0.943 0 1 BBAF C[C@@](O)(Cc1cc(=O)[nH]c(=O)[nH]1)C(F)(F)F 28655556 MPDUUZKURNTULP-SSDOTTSWSA-N 238.165 -0.081 0 1 BBAF OC[C@H](O)[C@@H](O)c1nc2cncc(Cl)c2[nH]1 586894040 XSVDPGLNYLABSF-POYBYMJQSA-N 243.650 -0.002 0 1 BBAF C[C@@H]1C(=O)CO[C@@H]2[C@@H]1C[C@H](O)[C@@]2(C)O 2356538317 AKSVFQUZZNWLCZ-JXNGDSLSSA-N 200.234 -0.278 0 1 BBAF Nc1nc(=O)n([C@@H]2C=C(F)[C@@H](CO)O2)cc1F 3629291 ZLPXROLFQUPNHI-RQJHMYQMSA-N 245.185 -0.292 0 1 BBAF C[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@H]1O 26389009 XKBSNQZIXJSHIG-VXUIKNBNSA-N 230.195 -0.847 0 1 BBAF CS(=O)(=O)c1cccc([C@H](O)[C@@H](O)CO)c1 72123107 XDUPESYHESNZJU-UWVGGRQHSA-N 246.284 -0.523 0 1 BBAF NC(=O)c1cnc(N2CC2)c([N+](=O)[O-])c1 114580690 HHWLMTQLRGBFLU-UHFFFAOYSA-N 208.177 -0.091 0 1 BBAF O=C(O)[C@H](O)[C@H](O)c1nc2ccnc(O)c2[nH]1 586893654 WIHCDIOVHCLDOS-NTSWFWBYSA-N 239.187 -0.858 0 1 BBAF CN(C)c1ncnc2c1ncn2COCCO 3646928 JAUPVLKCPVIPGF-UHFFFAOYSA-N 237.263 -0.141 0 1 BBAF CC=C[C@H]1[C@H]2C[C@@]3(O)O[C@@](C)(O2)C(=O)[C@H]1[C@H]3O 2356424965 APIXJZVCGREBPH-SEXUGNRISA-N 240.255 -0.038 0 1 BBAF C/C=C(\C[C@@H](C)[C@](O)(CO)C(=O)O)C(=O)O 136915978 WGBRYLLSVMNVMD-YDPIVCLTSA-N 232.232 -0.149 0 1 BBAF COC(=O)c1ccc(OC[C@@H](O)CO)cc1O 45228652 SFVJZZMFDHDCEL-ZETCQYMHSA-N 242.227 -0.089 0 1 BBAF CC1(C)O[C@@H]2[C@H](O)[C@H](CO)O[C@]2(C(F)F)O1 5963800 XJISWBRFPIQWMB-VODXULPGSA-N 240.202 -0.149 0 1 BBAF COCn1c(=O)c2c(ncn2C)n(C)c1=O 13473623 SYIQVVGQZVICIK-UHFFFAOYSA-N 224.220 -0.962 0 1 BBAF O=C(O)[C@@H]1C[C@@H](OS(=O)(=O)O)CCN1 14506087 QYYTWKBQFWCKMW-WHFBIAKZSA-N 225.222 -0.989 0 1 BBAF C[C@](F)(CO)[C@H](O)/C=C\P(=O)(O)O 98209399 FDKJTMXXMPIUAL-NNYACJNASA-N 214.129 -0.241 0 1 BBAF in-vitro NCCCC[C@H](N)C(=O)NC=C(O)O 100387430 RXIXLWUXKRSASE-LURJTMIESA-N 203.242 -0.526 0 1 BBAF endogenous,in-vitro O=C(O)[C@@H]1[C@H]2C[C@@H](C(=O)O)[C@@H](O2)[C@@H]1C(=O)O 101165958 VILUPVHBJMWDJU-QZABAPFNSA-N 230.172 -0.740 0 1 BBAF CS[C@@]1(C)C(=O)NC(=O)C(=O)N1C 2356721665 LLTTXBHVSXYWOG-ZETCQYMHSA-N 202.235 -0.820 0 1 BBAF N[C@H](Cc1c(-c2ccncc2)o[nH]c1=O)C(=O)O 13780070 KTNUXCMCHCGQFZ-MRVPVSSYSA-N 249.226 -0.016 0 1 BBAF CCOC(=O)[C@H]1CCN[C@H](NCCOC)C1=O 138805013 YCEMJPGJTNVABF-WCBMZHEXSA-N 244.291 -0.710 0 1 BBAF CN(C)C1=N[C@H]2[C@H](C[C@H](CO)[C@@H](O)[C@@H]2O)S1 147659187 RUEJCMKVYHPEOF-QMGXLNLGSA-N 246.332 -0.878 0 1 BBAF Cc1oc(N)nc1C(=O)OCP(=O)(O)O 164580317 LGBLOVDZZVBSFB-UHFFFAOYSA-N 236.120 -0.143 0 1 BBAF CC1=CNC(=O)N[C@H]1C1=NC(=O)NC(=N)[C@@H]1O 535384760 TZXQUBLGYHZQOH-INEUFUBQSA-N 237.219 -0.926 0 1 BBAF biogenic,in-vitro Nc1ncnc2c1ncn2CC[C@@H](O)C(=O)O 15203319 NWPWVFAEENVVJM-RXMQYKEDSA-N 237.219 -0.756 0 1 BBAF endogenous,in-man C[C@@H](CO)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 64528302 FZUGPCWEVDLLAE-VRGHQRLXSA-N 225.244 -0.470 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2c(Cl)ccnc2[nH]1 586886661 GKAVKXUUTFQSOL-VDTYLAMSSA-N 243.650 -0.002 0 1 BBAF CC(C)(C[C@H](N)C(=O)O)C(=O)[C@H]1C[C@@H](O)CN1 2356464418 IQJNNRJVMZAVJZ-GJMOJQLCSA-N 244.291 -0.894 0 1 BBAF O=c1nc(NO)ccn1[C@@H]1CS[C@H](CO)O1 40835759 VXTVRLCKOOISIH-NKWVEPMBSA-N 245.260 -0.375 0 1 BBAF CC1(C)C(=O)N(CCO)CC(=O)N1Cl 71405033 TUTRAMZUORQNJK-UHFFFAOYSA-N 220.656 -0.418 0 1 BBAF CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC 64633758 HDQIKPACOGFNOV-VEFXURFASA-N 234.248 -0.315 0 1 BBAF in-vitro C[C@H](O)C(NC(=O)[C@H]1CCCN1)=C(O)O 100387913 MNLDJWZVDCLYHM-NTSWFWBYSA-N 216.237 -0.480 0 1 BBAF endogenous,in-vitro CCCCN1CC[C@H](O)[C@@H](O)[C@@H]1CO 84596187 IODUPADKAVXSTI-GUBZILKMSA-N 203.282 -0.425 0 1 BBAF Cc1cn([C@@H]2CO[C@H](CO)C2)c(=O)[nH]c1=O 26151703 HOKZCKKHTJPEMZ-YUMQZZPRSA-N 226.232 -0.833 0 1 BBAF C[C@H](N)C(=O)N[C@H](C(C)(C)C)P(=O)(O)O 26287552 YUMWRWQIDYEYOL-FSPLSTOPSA-N 238.224 0.000 0 1 BBAF NC(=O)c1csc([C@@H]2O[C@@H](CO)[C@H]2CO)n1 40676472 FIHYXNYWDSIAPK-PRMYIZFSSA-N 244.272 -0.717 0 1 BBAF CCCCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 2356621222 SMKNLYABELUZSL-JDDHQFAOSA-N 220.265 -0.369 0 1 BBAF CC(C)C1=CC(=O)OC[C@H]([C@@H](C)O)NC1=O 2356875670 ZSRVQTXPBRBQQY-VXNVDRBHSA-N 227.260 -0.009 0 1 BBAF On1nnc2cc(COCc3nn[nH]n3)ccc21 205560883 QUJLMJZZIJSCRS-UHFFFAOYSA-N 247.218 -0.102 0 1 BBAF C[C@@H]1CN([C@@H]2C[C@@H]3OC[C@H]3O2)C(=O)NC1=O 263605049 PGAMTRKUBVKYPY-CWKFCGSDSA-N 226.232 -0.312 0 1 BBAF N=c1[nH]cc2nc(C[C@H]3COCCO3)nc-2[nH]1 586909620 HJLMOYYLMXEWON-LURJTMIESA-N 235.247 -0.325 0 1 BBAF CC(C)CC(NC(=O)[C@@H](N)CO)=C(O)O 69487915 IOYXQUOKKUIRIY-LURJTMIESA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro CCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O 84652830 QYTGIBXRLUXTHV-HXFLIBJXSA-N 221.322 -0.816 0 1 BBAF CC(C)C[C@H](N)C(=O)NC(CC(N)=O)=C(O)O 100387256 RAKURAODZXWNMS-LURJTMIESA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro COc1cccc(C[C@@H](N)[C@@H](O)C(N)=O)c1 957750336 SFHXWMKATZBIHC-NXEZZACHSA-N 224.260 -0.589 0 1 BBAF O=C(O)C(=O)C[C@@]1(C(=O)O)C=C[C@H](O)CC1 62235186 MXUSKESWNDDUIC-QUBYGPBYSA-N 228.200 -0.188 0 1 BBAF in-vitro Cc1nnc2n(c1=O)N[P@@](C)(=O)NN2 101859653 VFLYACZFLKYSFQ-AWEZNQCLSA-N 216.141 -0.757 0 1 BBAF CO[C@H]1[C@H](O)[C@@]2(O)CO[C@H]3OCC[C@@H]1[C@@H]32 2356541851 OKLIAPLLOUMEOG-WHSUVHHGSA-N 216.233 -0.884 0 1 BBAF CC(C)C(NC(=O)[C@@H](N)[C@@H](C)O)=C(O)O 100388427 FAFRWAUJPCJTGE-RITPCOANSA-N 218.253 -0.248 0 1 BBAF endogenous,in-vitro Nc1ccnc2[nH]c([C@@H](O)[C@@H](O)C(=O)O)nc12 586894282 ZNOBDUNPSADSKX-NTSWFWBYSA-N 238.203 -0.981 0 1 BBAF COCC1(CNC(=O)C2CC2)C[C@@H](O)[C@H](O)C1 2356305697 YADWYRQXVWDRJK-NXEZZACHSA-N 243.303 -0.339 0 1 BBAF COC(=O)/C=C1\C=C[C@@H]2O[C@@](C)(C(N)=O)O[C@H]12 3920915 CARRZAASGLNADG-OTTCUZNQSA-N 239.227 -0.359 0 1 BBAF CN1CC[C@H](Cc2nnn[nH]2)C[C@@H]1C(=O)O 13860735 ASAOZFZSGMKKJJ-NKWVEPMBSA-N 225.252 -0.463 0 1 BBAF O=c1ccn(C[C@@H]2CC[C@@H](CO)C2)c(=O)[nH]1 40584460 RVOWCRUJJQWQLH-RKDXNWHRSA-N 224.260 -0.055 0 1 BBAF N[C@@H](CO)C(=O)N1CCCC1=C(O)O 69487934 SPYANPCBLNCSCM-YFKPBYRVSA-N 202.210 -0.787 0 1 BBAF endogenous,in-vitro C[C@H](N)C(=O)NC(CC(=O)O)=C(O)O 100385766 PYXSGJKLUYXPRU-VKHMYHEASA-N 204.182 -0.790 0 1 BBAF endogenous,in-vitro O=S1(=O)c2ccccc2[C@@H](O)CN1CCO 299851801 JXKGNMMMIUVTPS-VIFPVBQESA-N 243.284 -0.283 0 1 BBAF CC(=O)N[C@H]1[C@H](CO)O[C@@H]2OC(C)(C)O[C@H]12 1653595 NGDMCQAAEDAQDO-RBXMUDONSA-N 231.248 -0.640 0 1 BBAF Cc1cn([C@H]2C[C@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O 5022782 ZOZRLTAJWLEGLG-HLTSFMKQSA-N 240.259 -0.851 0 1 BBAF C[C@@H]1C[C@H](n2ncc3c(N)ncnc32)[C@@H](O)[C@H]1O 39171535 MIMRTFSEKBAXPW-RSWFSCQZSA-N 249.274 -0.289 0 1 BBAF CC(C)C(NC(=O)[C@H](N)[C@H](C)O)=C(O)O 100388423 FAFRWAUJPCJTGE-NTSWFWBYSA-N 218.253 -0.248 0 1 BBAF endogenous,in-vitro N[C@@H](CSCCC(=O)C(=O)O)C(=O)O 12495524 MXVUEJUCBIAFCN-BYPYZUCNSA-N 221.234 -0.825 0 1 BBAF endogenous,in-man CO[C@@H]1[CH][C@@H](O)[CH][C@@H]2C(=O)[C@@H]3[CH][C@H](O)[CH][CH][C@H]3[C@@H]21 238775550 WMLCJBGHXTVKFQ-RKLSZRSWSA-N 249.286 -0.181 0 1 BBAF CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(=O)O 1857552809 FBBVTGIVZAYALR-YWIQKCBGSA-N 203.238 -0.819 0 1 BBAF C[C@H]1CCc2cnnn2COCCNC1=O 95663386 XVWQUVBUMYXEJY-QMMMGPOBSA-N 224.264 -0.049 0 1 BBAF CNC(=O)[C@@H]1C[C@H]1c1nc2c(N)ncnc2[nH]1 587235339 NTBNOWKFLXXPPN-RFZPGFLSSA-N 232.247 -0.215 0 1 BBAF C[C@H](O)[C@@H]1O[C@H](O)[C@H]2OC(C)(C)O[C@@H]12 16952421 ICBGDXBFVVCSND-WXUMCUSRSA-N 204.222 -0.396 0 1 BBAF O=C1O[C@@H](NC[C@H](O)CO)C(Cl)=C1Cl 64485658 FCOZVIJBWKMMFW-BBIVZNJYSA-N 242.058 -0.499 0 1 BBAF C[C@H](CO)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 64528303 FZUGPCWEVDLLAE-ZEBDFXRSSA-N 225.244 -0.470 0 1 BBAF N[C@]1(C(=O)O)C[C@](C(=O)O)([C@@H]2C[C@@H]2C(=O)O)C1 101337447 NODBIMHNHGDOAW-FBFBHZLOSA-N 243.215 -0.646 0 1 BBAF C/C=C/[C@@H]1[C@H]2C[C@]3(O)O[C@](C)(O2)C(=O)[C@H]1[C@H]3O 238756275 APIXJZVCGREBPH-FFADMACWSA-N 240.255 -0.038 0 1 BBAF Cc1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2n1 586887287 DYKKXZLNONYFSP-SFYZADRCSA-N 223.232 -0.347 0 1 BBAF CCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO 1772610385 HEXGKPRMUKYMCW-ZDCRXTMVSA-N 217.309 -0.131 0 1 BBAF CC(=O)[C@H](C)CNC(=O)CC[C@@H](N)C(=O)O 2356711569 FQJHWLZSUKQJFA-HTRCEHHLSA-N 230.264 -0.480 0 1 BBAF Cc1nc(C)c(N2CCN(C#N)CC2)c(=O)[nH]1 17256893 NKPUYTKJVMJWLO-UHFFFAOYSA-N 233.275 -0.010 0 1 BBAF C[C@H](N)C(=O)N[C@@H](C1CCC1)P(=O)(O)O 26289000 NWQOZZPGYDDEIR-YLWLKBPMSA-N 236.208 -0.246 0 1 BBAF COC(=O)c1cc([C@H]2NC[C@@H](O)[C@@H]2O)oc1C 26574499 PWMHDFWOBAXQDM-QNSHHTMESA-N 241.243 -0.259 0 1 BBAF CNC(=O)N1C[C@H]1C1=N[C@H](C(=O)O)CS1 28105299 LYOCFPGHDNDHDL-OHYCWAGJSA-N 229.261 -0.392 0 1 BBAF O=c1[nH]c(=O)n([C@@H]2C[C@H](F)[C@H](CO)O2)cc1F 29205499 BTDNMVIVIFYUGE-QTSITTDLSA-N 248.185 -0.706 0 1 BBAF Nc1ncnc2c1ncn2C/C=C/[C@@H](O)CO 29414232 SLKRDCRJTPFGNI-QOHHWTFISA-N 235.247 -0.682 0 1 BBAF O=C(O)[C@H]1[C@@H]2CC(=O)[C@H](C2=O)[C@@H]1C(=O)O 195515633 HMRHDYJPOIFZBZ-LEURXZGWSA-N 212.157 -0.824 0 1 BBAF C=c1c(=O)n2c(cc3cccc(O)c32)c(=O)n1C 238750333 BHESGANXXUUWRF-UHFFFAOYSA-N 242.234 -0.014 0 1 BBAF NC(=S)NNc1ccc(N)c(C=O)n1 26574904 UDVMVKMKURVMCN-UHFFFAOYSA-N 211.250 -0.364 0 1 BBAF CCCCN[C@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O 36351305 VEFFJLJNXUYJBT-MFDAYCCISA-N 217.309 -0.133 0 1 BBAF O=S(=O)(O)CCC[n+]1ccccc1CCO 263620299 CBHRQLPSLPQVAZ-UHFFFAOYSA-O 246.308 -0.213 0 1 BBAF in-vitro OC[C@H](O)[C@H](O)c1nc2cc(F)cnc2[nH]1 586893640 YRVFMSUSYRUTOI-BQBZGAKWSA-N 227.195 -0.516 0 1 BBAF COC[C@@H]1O[C@H](OC)[C@@H](NC(C)=O)C[C@H]1OC 2356526833 NCWCUJORRSNDTM-VLEAKVRGSA-N 247.291 -0.086 0 1 BBAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CN)C2)c(=O)[nH]c1=O 27552888 JOOHRBWRTZDSBQ-VGMNWLOBSA-N 239.275 -0.884 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2cc(Cl)cnc2[nH]1 586893582 VUVIFBZHFHZITR-RQJHMYQMSA-N 243.650 -0.002 0 1 BBAF Cc1nnc2nnc(N3CCCC3)nn12 1772639326 ITLSNCRZFZQHNQ-UHFFFAOYSA-N 205.225 -0.177 0 1 BBAF O[C@H]1CO[C@H](OCc2ccccc2)[C@@H](O)[C@H]1O 1319651 XUGMDBJXWCFLRQ-BJDJZHNGSA-N 240.255 -0.358 0 1 BBAF Nc1nc2c(nc3n2COCO3)c(=O)[nH]1 27108090 WVCGNDCZCNRNBT-UHFFFAOYSA-N 209.165 -0.974 0 1 BBAF O=C(C1=CS[C@@H]2CC(=O)N12)N1CCOCC1 27520482 AVVITJVPYNKDLQ-SECBINFHSA-N 240.284 -0.008 0 1 BBAF COc1ccccc1N1CC(=O)NS1(=O)=O 28469581 OZTFMESDUYNAEZ-UHFFFAOYSA-N 242.256 -0.124 0 1 BBAF CC1=CN([C@H]2C[C@H](O)[C@H](CO)O2)C(=O)NC1 40449695 WITZMRTVNXDDGX-XHNCKOQMSA-N 228.248 -0.616 0 1 BBAF NC1=NC(=O)[C@H]2NC=C(Cc3ccsc3)[C@@H]2N1 100752943 NYWACLHMKOAZOP-IUCAKERBSA-N 248.311 -0.041 0 1 BBAF COC(=O)c1cc([C@@H]2NC[C@H](O)[C@H]2O)oc1C 253634855 PWMHDFWOBAXQDM-UJNFCWOMSA-N 241.243 -0.259 0 1 BBAF C[C@H](OC(=O)C1=CC=C[C@@H](O)[C@H]1N)C(=O)O 2356493013 IQCWWGXPBRRYAF-ARDNSNSESA-N 227.216 -0.813 0 1 BBAF 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237.219 -0.728 0 1 BBAF CSc1cnc(=O)n([C@H]2C[C@H](O)[C@@H](O)O2)c1 169365322 SYNUJBXAZLTOSR-RNJXMRFFSA-N 244.272 -0.437 0 1 BBAF CC=CC(=O)O[C@@H]1[C@H](C)OC[C@H](O)[C@@H]1O 2356476058 ZKDAKCXDTRJOGZ-ZRUAGYDASA-N 216.233 -0.385 0 1 BBAF CC(C)[C@@H](CNO)C(=O)NCCC(=O)O 26260370 BXMYBDDKXCHAOE-SSDOTTSWSA-N 218.253 -0.172 0 1 BBAF Nc1nc2c(ccn2C[C@H]2C[C@H]2CO)c(=O)[nH]1 26389281 YSYKAJRWUCQWGH-RQJHMYQMSA-N 234.259 -0.065 0 1 BBAF CC(=O)c1cccc([C@@H](O)[C@H](O)[C@H](O)CO)n1 44430486 XBHMEEKJDROEIF-GMTAPVOTSA-N 241.243 -0.968 0 1 BBAF CN1C(=O)N[C@]2(O)c3ccccc3C(=O)[C@@]12O 47819 BHQIXCRZKCNESW-QWRGUYRKSA-N 234.211 -0.628 0 1 BBAF Nc1nccc2nc(C[C@@H](O)CC(=O)O)[nH]c12 586886286 AHNIWQMLINMQRM-RXMQYKEDSA-N 236.231 -0.082 0 1 BBAF CC[C@H](C)CNC(=O)[C@H](O)C[C@H](N)C(=O)O 2356486552 WTYNCKUPEBKPHK-BIIVOSGPSA-N 232.280 -0.688 0 1 BBAF O[C@H]1[C@H](O)[C@H](CSC(F)(F)F)O[C@H]1O 27717610 MQQJYKOCQSEYHH-SKNVOMKLSA-N 234.195 -0.322 0 1 BBAF Nc1cc2nc([C@]3(N)CCOC3)[nH]c2cn1 587248584 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COc1nccc2nc([C@H](O)[C@H](O)CO)[nH]c12 586887937 GYNMSWNRYNNAFM-HTRCEHHLSA-N 239.231 -0.647 0 1 BBAF CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 16052203 QWOPEBCGKASVQP-QXOHVQIXSA-N 247.316 -0.261 0 1 BBAF in-vivo Cc1ccc2c(c1)C=NN(S(C)(=O)=O)B2O 195047284 LRIYELTYZGHHTF-UHFFFAOYSA-N 238.077 -0.708 0 1 BBAF C[C@@H](O)C[C@@]12COC[C@@H](C[C@H]1O)C(=O)O2 2356493752 FLEGSIOUCMKIGT-FDDDBJFASA-N 216.233 -0.550 0 1 BBAF CCOCCOCCOC(=O)CCC(=O)CN 27525612 CPKLDGLBIGAWLU-UHFFFAOYSA-N 247.291 -0.109 0 1 BBAF CCCC[C@H](O)[C@@H]1C[C@H](O)[C@H](CO)N1 2356455202 KQEMLRJJILVQJC-XKNYDFJKSA-N 203.282 -0.379 0 1 BBAF O=C(O)C[C@H](SCP(=O)(O)O)C(=O)O 1608524 TZNCKYAOGUIOBD-VKHMYHEASA-N 244.161 -0.217 0 1 BBAF CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H](O)[C@H](C)O 14857095 IXVBKLNTWKFEBN-ZGDSCGAWSA-N 230.216 -0.859 0 1 BBAF N[C@@H](CCCn1c(C=O)ccc1CO)C(=O)O 64633976 UTUGCGABRJMXQS-JTQLQIEISA-N 240.259 -0.015 0 1 BBAF in-vitro COC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)CO 7998337 DHKUPNXGPLYYHW-YUMQZZPRSA-N 215.249 -0.221 0 1 BBAF Cc1nc(N)c(Cl)nc1C(=O)N=C(N)N 95535383 KIVZIXYTJSIELM-UHFFFAOYSA-N 228.643 -0.566 0 1 BBAF C[C@H]1C=C[C@H]2OC(=O)[C@]1([C@H](O)[C@@H](C)O)[C@@H]2O 103231792 WEOBCXUZBISNCZ-YRMXFSIDSA-N 228.244 -0.793 0 1 BBAF C/C(=C/CC[C@@H](C(=O)O)[C@@H]1CN=C(N)N1)CO 205086766 MKVOYTACJBMDBA-IZEHPQQOSA-N 241.291 -0.308 0 1 BBAF Cc1cn(C[C@@H]2COC(C)(C)O2)c(=O)[nH]c1=O 106040 HWIGLXQJOUDXCX-MRVPVSSYSA-N 240.259 -0.003 0 3 BBAF Nc1ncnc2c1ncn2[C@H]1CC[C@H](O)C[C@@H]1O 26574519 FOUIXOVSZNVXMD-FXQIFTODSA-N 249.274 -0.145 0 1 BBAF C[C@@H]1Nc2[nH]c(N)nc(=O)c2N=C1[C@@H](C)O 221529447 GHRBCDHNYSUFRN-IUYQGCFVSA-N 223.236 -0.381 0 1 BBAF in-vitro CCCC[C@@H]1CCN2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1O 5784386 XVUPRKGVSFXXQZ-LDMBFOFVSA-N 229.320 -0.037 0 1 BBAF OC[C@H](O)[C@H](O)c1nc2c(Cl)ccnc2[nH]1 586886658 GKAVKXUUTFQSOL-FSPLSTOPSA-N 243.650 -0.002 0 1 BBAF O=C(O)CNCCNCc1nc2cccnc2[nH]1 587228298 APYJDGZGYFOFTB-UHFFFAOYSA-N 249.274 -0.278 0 1 BBAF CN1C(=O)CO[C@@H]2CN(Cc3ncc[nH]3)C[C@H]21 2356286368 ONESKRQTGYEEPL-RKDXNWHRSA-N 236.275 -0.549 0 1 BBAF O=c1[nH]c(=O)n(CCc2ccc(O)cc2)nc1O 143778599 OYDQAHODYSAGRS-UHFFFAOYSA-N 249.226 -0.415 0 1 BBAF NC(=O)C[C@@]1(O)C(=O)Nc2ccccc21 84704473 JLVQWVLVZHOQGB-JTQLQIEISA-N 206.201 -0.298 0 1 BBAF COCCC(=N)NCCC[C@H](N)C(=O)O 1857550968 XLCKAWPROVLSJX-ZETCQYMHSA-N 217.269 -0.218 0 1 BBAF CC(C)[C@H](NC(=O)[C@H](N)CCCN)C(=N)N 2356493526 VWMHHNLTLJJMOG-SFYZADRCSA-N 229.328 -0.871 0 1 BBAF CO[C@H]1C=C(NCC2(CO)CCC2)N=C(N)N1 6403171 GUQBMCCAWGEYSX-VIFPVBQESA-N 240.307 -0.530 0 1 BBAF COC1=CC(=O)N(C)C(=O)[C@]1(O)CC(C)=O 14712730 OUJZJCJPABVTHT-JTQLQIEISA-N 227.216 -0.775 0 1 BBAF Nc1nc(NCC2(CO)CC2)cc(=O)[nH]1 17258600 QTIZFSVGPXWQLR-UHFFFAOYSA-N 210.237 -0.464 0 1 BBAF OC[C@H]1O[C@H](CNC2CCCCC2)[C@@H](O)[C@@H]1O 40407730 XRRZUMFBMIHUCR-DDHJBXDOSA-N 245.319 -0.610 0 1 BBAF COC(=O)CC[C@H](CC(=O)C(=O)O)C(=O)O 40845687 LDYAGYTVLBGYDJ-RXMQYKEDSA-N 232.188 -0.316 0 1 BBAF OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCCO2)O1 15962553 RYIXOZJNEIBLAM-QEYWKRMJSA-N 218.249 -0.614 0 3 BBAF Nc1ncnc2c1ncn2[C@@H]1OC(CO)=C[C@H]1O 5594740 SXGNBHGKRKMCRE-LHLIQPBNSA-N 249.230 -0.826 0 1 BBAF C[C@@H](CO[N+](=O)[O-])NC(=O)[C@@H]1CSC(=O)N1 3925268 FKXIFERJNLWUMJ-WHFBIAKZSA-N 249.248 -0.476 0 1 BBAF O=c1cc[nH]c(-c2c(O)c(=O)ccn2O)c1O 5117049 LOUMPEZROUNOGN-UHFFFAOYSA-N 236.183 -0.148 0 1 BBAF biogenic CC(C)CC(NC(=O)[C@H](N)CO)=C(O)O 69487912 IOYXQUOKKUIRIY-ZCFIWIBFSA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro COC(=O)/C=C(/C=C(\O)C(=O)O)C(=O)O 71129763 GMSSRLGBUSZBFV-DSLBBWRCSA-N 216.145 -0.303 0 1 BBAF in-vitro C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=COC[C@@]1(O)[C@@H]32 169495676 CLHRRLZEKMQHFZ-JRKQWFLUSA-N 212.201 -0.816 0 1 BBAF N=c1[nH]cc2nc(C[C@H](O)CC(=O)O)nc-2[nH]1 586889257 KDIKQHWNKIYDHH-BYPYZUCNSA-N 237.219 -0.905 0 1 BBAF O=C(O)[C@@H]1Cn2cnc3c(O)nc(=O)n(c32)C1 2356620678 BLDDOUKBZZZLCG-SCSAIBSYSA-N 236.187 -0.987 0 1 BBAF OCCOCn1cnc2c(O)n3ccnc3nc21 5975120 KZOKJEZZKNABNK-UHFFFAOYSA-N 249.230 -0.249 0 1 BBAF O=C1NC(=O)[C@]2(N1)c1ccccc1NC(=O)N2O 13455825 JXZSEWUYZXBMOM-JTQLQIEISA-N 248.198 -0.085 0 1 BBAF C[C@H](N)C(=O)NC(CCC(N)=O)=C(O)O 100385777 MXBVGWLFZTWQBO-BYPYZUCNSA-N 217.225 -1.000 0 1 BBAF endogenous,in-vitro CCCC[C@@H](O)[C@@H]1C[C@H](O)[C@@H](CO)N1 238785937 KQEMLRJJILVQJC-JLIMGVALSA-N 203.282 -0.379 0 1 BBAF CNCC(C)(C)[C@@H](O)C(=O)NCCC(=O)O 1857654210 ORPREHUQESWHLF-QMMMGPOBSA-N 232.280 -0.816 0 1 BBAF C[C@H]1[C@H]2O[C@H]3OC[C@]1(O)[C@@H]1[C@@H]3C(=O)O[C@@H]21 2356668551 UCYJAMRRXNXQJP-GHLXYAIZSA-N 212.201 -0.720 0 1 BBAF O=c1ccn([C@@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]1 13524539 ILYJQDXYIVBGBE-FSPLSTOPSA-N 248.185 -0.548 0 1 BBAF CC(=O)CO[P@@](=O)(O)OP(=O)(O)O 224700075 FBZXXWRZWYUJJB-UHFFFAOYSA-N 234.037 -0.198 0 1 BBAF C[C@@H](CC(=O)O)N1NC2=COCCN2C1=O 957743184 ALJDCDJCCYFGQR-LURJTMIESA-N 227.220 -0.079 0 1 BBAF OC[C@H](O)[C@H](O)c1nc2cc(Cl)cnc2[nH]1 586893579 VUVIFBZHFHZITR-BQBZGAKWSA-N 243.650 -0.002 0 1 BBAF CN1CC=C(c2c(N)nc(N)[nH]c2=O)CC1 3592410 NDODASYTRRAOIA-UHFFFAOYSA-N 221.264 -0.347 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1OC(CO)=C[C@@H]1O 5594699 SXGNBHGKRKMCRE-WKEGUHRASA-N 249.230 -0.826 0 1 BBAF OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)C[C@@H]1O 238736330 PCUCKDCJMYQVBR-QCNOEVLYSA-N 240.255 -0.106 0 1 BBAF N[C@H](Cc1c(O)noc1-c1ncn[nH]1)C(=O)O 13764880 IMVRZWRPWASEGO-SCSAIBSYSA-N 239.191 -0.880 0 1 BBAF N[C@@H](CSC(=O)CC(=O)O)C(=O)O 58638942 SAKROQSNEZIDKV-VKHMYHEASA-N 207.207 -0.867 0 1 BBAF in-vitro Cc1cc(N[C@H](C(=O)O)[C@@H](C)O)nc(N)n1 82060670 PZWAVZJKZKYWFH-VDTYLAMSSA-N 226.236 -0.387 0 1 BBAF COc1cccc2c1[n+]([O-])c(N)n[n+]2[O-] 150569478 LAHCCESCHAHOSF-UHFFFAOYSA-N 208.177 -0.908 0 1 BBAF CCC[C@@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@H]21 4125108 YOYKUHMQUZPPKW-ZLUOBGJFSA-N 242.235 -0.770 0 1 BBAF CS[C@@H]1S[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O 40434507 NWGWQAPJOHZNQR-AZEWMMITSA-N 210.320 -0.107 0 1 BBAF CCCCNC(=O)n1ccc(=O)[nH]c1=O 95587584 WHXBXWBJILSECA-UHFFFAOYSA-N 211.221 -0.106 0 1 BBAF CC(C)(CO)[C@@H](O)c1nc2c[nH]c(=N)[nH]c-2n1 586902117 YVMYQTOWRQICHL-LURJTMIESA-N 237.263 -0.231 0 1 BBAF CC(C)CC(=O)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O 35033062 MBGJKCOJAAXZCG-ROVBVLQOSA-N 248.275 -0.597 0 1 BBAF Nc1nc(N)c2nnn([C@@H]3C=C[C@H](CO)C3)c2n1 1612909 LLFPEISXMFXSKQ-NTSWFWBYSA-N 247.262 -0.505 0 1 BBAF O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)C[C@@H]2F)cc1F 5808076 UBORYGFEGAKOOC-GLDDHUGJSA-N 248.185 -0.706 0 1 BBAF Cc1cn([C@@H]2O[C@@H](C)[C@H](O)[C@H]2F)c(=O)[nH]c1=O 26389837 MSKVIXDVIHZATN-VOQBNFLRSA-N 244.222 -0.539 0 1 BBAF OCCNc1cc2c(NCCO)ncnc2cn1 40845099 QDHZKJSREPUASQ-UHFFFAOYSA-N 249.274 -0.167 0 1 BBAF Nc1nccn1Cc1nc(O)[nH]c(=O)c1F 49033598 SFEMKOUUPCFITA-UHFFFAOYSA-N 225.183 -0.558 0 1 BBAF in-vivo CN(C)C(=O)CC[C@H](CC(=O)C(=O)O)C(=O)O 95594855 ODUFWSVEINQOTM-ZCFIWIBFSA-N 245.231 -0.401 0 1 BBAF COC(=O)C1=C[C@@H](O)[C@@H]2OC(=O)[C@@H](C)O[C@H]2C1 103218320 YRHWCZIEBATYGC-ZLNHGNLKSA-N 242.227 -0.451 0 1 BBAF O=C(N1CCOCC1)N1CCS1(=O)=O 58649754 FLIYHWNBIOGIBH-UHFFFAOYSA-N 220.250 -0.916 0 1 BBAF in-vitro C[C@@H](NC(=O)CCCC[C@@H](N)C(=O)O)C(=O)O 58649965 GMHVWLJCMCGBKZ-RNFRBKRXSA-N 246.263 -0.452 0 1 BBAF in-vitro CSCCC(NC(=O)[C@@H](N)CO)=C(O)O 100388014 ODNAMFPSYUEPJH-YFKPBYRVSA-N 236.293 -0.540 0 1 BBAF endogenous,in-vitro N[C@@H](CCC(=O)O)C(=O)NC=C(O)O 69486831 JXUCOCYHXZMLKD-BYPYZUCNSA-N 204.182 -0.790 0 1 BBAF endogenous,in-vitro O=C(O)[C@@H]1[C@@H]2C[C@@H](C(=O)O)[C@H](O2)[C@H]1C(=O)O 169365966 VILUPVHBJMWDJU-RDQKPOQOSA-N 230.172 -0.740 0 1 BBAF CSc1c(C[C@H](O)C(=O)O)n(C)c[n+]1C 205839259 DIJZRURIOWLBFY-ZETCQYMHSA-O 231.297 -0.441 0 1 BBAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(F)cnc2[nH]1 586886810 HBOACZNGIXRTMX-WDSKDSINSA-N 241.178 -0.424 0 1 BBAF O=c1[nH]cnc2c(CN3CC[C@@H]3CO)c[nH]c12 14977926 QFAPYNGTGQGBFQ-MRVPVSSYSA-N 234.259 -0.182 0 1 BBAF O=c1[nH]c(=O)n(C[C@H](O)c2ccccc2)nc1O 143741987 QIYXDLCDMZKCFU-QMMMGPOBSA-N 249.226 -0.629 0 1 BBAF COC(=O)CC1(O)[C@H](OC)CC(=O)C[C@H]1OC 199061785 ATCKDFUQMODIJJ-RKDXNWHRSA-N 246.259 -0.327 0 1 BBAF N[C@@H](CC(=O)O)C(=O)N1CCCC1=C(O)O 69486561 LRCAXSOQHBFIDL-YFKPBYRVSA-N 230.220 -0.304 0 1 BBAF endogenous,in-vitro N=c1[nH]cc2nc(C3(O)CCOCC3)nc-2[nH]1 586912345 CMNQNVBDTVCMCO-UHFFFAOYSA-N 235.247 -0.285 0 1 BBAF CC[C@H](O)[C@@H](C)[C@H](O)CP(=O)(O)O 38792230 SBJOFBHUNGKURT-DSYKOEDSSA-N 212.182 -0.068 0 1 BBAF in-vitro N[C@@H](Cc1cnc[nH]1)C(=O)NC=C(O)O 69487067 QXCUUHOVARMKNX-LURJTMIESA-N 212.209 -0.689 0 1 BBAF endogenous,in-vitro C[C@H](O)C(NC(=O)[C@@H]1CCCN1)=C(O)O 100387919 MNLDJWZVDCLYHM-WDSKDSINSA-N 216.237 -0.480 0 1 BBAF endogenous,in-vitro C=C(O[C@@H]1[C@@H](O)C(C(=O)O)=CC[C@H]1O)C(=O)O 13524585 GZHQPNRSNLVNDN-CSMHCCOUSA-N 244.199 -0.894 0 3 BBAF CC(C)C[C@H](N)C(O)(O)C(F)(F)C(=O)O 6762378 LSQJZHZWLIILRU-YFKPBYRVSA-N 227.207 -0.239 0 1 BBAF in-vitro Nc1nccc(OCCOCP(=O)(O)O)n1 26175251 YJTOCJYVMYCJRK-UHFFFAOYSA-N 249.163 -0.411 0 1 BBAF CC1(C)O[C@H]([C@H]2NCCS2)[C@H]([C@H](O)CO)O1 31897708 COLGRBAFKIMOOR-XGEHTFHBSA-N 249.332 -0.478 0 1 BBAF COCC(=O)Cc1nc2cnnc(O)c2[nH]1 587563176 OBIGDCRGUGDAOA-UHFFFAOYSA-N 222.204 -0.184 0 1 BBAF CC[C@H](C)[C@H]1NC(=O)[C@H](CCC(=O)O)NC1=O 2356794262 HUNKOLLSBWNBAS-ACLDMZEESA-N 242.275 -0.120 0 1 BBAF OB1O[C@H](N2CCOCC2)c2cc(F)ccc21 1857561316 KLNBYJKZKQFXRN-NSHDSACASA-N 237.039 -0.126 0 1 BBAF C[C@H]1O[C@H]1/C=C/C(=O)OC[C@@H]1COC(=O)[C@@H]1O 13461282 MDZROSJVVHMKCB-AXAUOUQKSA-N 242.227 -0.593 0 1 BBAF in-vitro Nc1ncnc2[nH]c(C3(O)CCOCC3)nc12 586913526 MWWLVCXEZAZAGS-UHFFFAOYSA-N 235.247 -0.067 0 1 BBAF C[C@H](CO)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 28826451 FZUGPCWEVDLLAE-XGQMLPDNSA-N 225.244 -0.470 0 1 BBAF CC=CC1=C(CO)[C@H](O)[C@H](O)[C@@H]2OC(=O)O[C@H]12 2356800475 RAGJIXNTSUDXOF-QEYWKRMJSA-N 242.227 -0.509 0 1 BBAF CO[C@H]1[C@H](OC)[C@@H](OC)C(=O)O[C@H]1OC 1653456 FMBCKALBVPWSTF-JAGXHNFQSA-N 220.221 -0.439 0 1 BBAF OC[C@H](O)[C@@H](O)c1nc2nc(Cl)c[nH]c-2n1 586890287 NZZLFOUTYYMKLV-WVZVXSGGSA-N 244.638 -0.656 0 1 BBAF Cn1cnc(CNCc2ncn(C)n2)n1 1857539217 ZBHBXUCMXXJVLF-UHFFFAOYSA-N 207.241 -0.767 0 1 BBAF CC[C@@]12NC(=N)N[C@@]13CCCN3C(=N)N2 2356799850 UXVCMBXACNBHPH-DTWKUNHWSA-N 208.269 -0.450 0 1 BBAF Cc1cn([C@H]2C[C@H](CO)C[C@@H]2O)c(=O)[nH]c1=O 5022778 UOMIFHHXGMACGF-CIUDSAMLSA-N 240.259 -0.851 0 1 BBAF O=C1NNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]12)[C@@H]1C[C@H]31 13143713 FMWQXYFQESBBCT-STRDHONQSA-N 204.229 -0.168 0 1 BBAF CO[C@@H]1C[C@]2(OC)OC(=O)C=C2[C@@H](O)[C@H]1OC 2356668524 SSQDVZRGTBAQBK-SNXWAXQRSA-N 244.243 -0.393 0 1 BBAF OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCO2)O1 12726043 RYIXOZJNEIBLAM-UTINFBMNSA-N 218.249 -0.614 0 3 BBAF Nc1ncnc2c1ncn2[C@H]1CO[C@@H](CO)O1 3800832 MLECVCUUYSNNAI-PHDIDXHHSA-N 237.219 -0.728 0 1 BBAF O=c1nc2n(cc1F)[C@H]1C[C@H](O2)[C@@H](CO)O1 102400006 VYIZYCZBALHKEQ-RRKCRQDMSA-N 228.179 -0.577 0 1 BBAF O=c1nc(O)ccn1[C@@H]1CC[C@@H](O)C[C@H]1O 299804918 QCWRCSVWKQHAQW-BWZBUEFSSA-N 226.232 -0.604 0 1 BBAF O=C(O)[C@@H]1NC[C@H]2C(Br)=NO[C@H]21 5851156 QVEATFSVDQDOGW-BXXZVTAOSA-N 235.037 -0.234 0 1 BBAF N[C@@H]1C=CN(/C=C2\C[C@]2(F)CO)C(=O)N1 40379265 QHWGCYGCPDIKQZ-HVJXYACLSA-N 213.212 -0.202 0 1 BBAF CN1CCN(c2cc(N(C)C)nc(N)n2)CC1 40953026 XDZWHHLMPCEUIV-UHFFFAOYSA-N 236.323 -0.123 0 1 BBAF Cc1ccc2c(c1)nnn2-c1n[nH]nc1C(N)=O 38869110 SPPLUMMTZCBZNJ-UHFFFAOYSA-N 243.230 -0.054 0 1 BBAF COCn1cc(CCOC(C)=O)c(=O)[nH]c1=O 82153139 RVZZNQCMWFQWNU-UHFFFAOYSA-N 242.231 -0.754 0 1 BBAF CC[C@H](C)[C@H]1NC(=O)[C@H]2C[C@H](O)CN2C1=O 238765395 WXCHCACKITVXBI-RBXMUDONSA-N 226.276 -0.507 0 1 BBAF N[C@@H](CP(=O)(O)O)c1nc2cnncc2[nH]1 586920149 NCMPGMQVNIFGQH-BYPYZUCNSA-N 243.163 -0.470 0 1 BBAF CC=CC1=C(CO)[C@H](O)[C@H](O)[C@@H]2OC(=O)O[C@@H]12 2356800476 RAGJIXNTSUDXOF-XKNYDFJKSA-N 242.227 -0.509 0 1 BBAF COc1nc(C(N)=O)nc(N2CCCCC2)n1 140987 DQJQORAVUSEYIJ-UHFFFAOYSA-N 237.263 -0.031 0 1 BBAF O=C1O[C@@H]2CC[C@H]1[C@H](C(=O)O)[C@@H]2C(=O)O 26667819 MKDNIRLOBRPWKP-BGPJRJDNSA-N 214.173 -0.277 0 1 BBAF COC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 26671332 BHOSGWAQXBMIFP-XZFOZZDRSA-N 245.256 -0.201 0 1 BBAF NC(=O)N1C[C@@H]1C1=N[C@H](C(=O)O)CS1 28095796 DHXSTMJZWIFEQY-BYCPZETESA-N 215.234 -0.652 0 1 BBAF CCCCCCNC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 40402467 TZBKJADZARLDLO-DDHJBXDOSA-N 247.335 -0.362 0 1 BBAF NC(=O)c1c(CN2CCCCC2)no[n+]1[O-] 40864545 HCYZKAWQTDGWSE-UHFFFAOYSA-N 226.236 -0.607 0 1 BBAF O=C(O)CC[C@H]1C(=O)N=C(C(=O)O)C=C1O 100361770 PAKGMMKOUIXEKV-SCSAIBSYSA-N 227.172 -0.025 0 1 BBAF endogenous,in-man CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C1=O 2356682807 VFQSEABEIKTRLA-XPUUQOCRSA-N 242.227 -0.113 0 1 BBAF CC(=O)[C@@H]1Nc2c(nc(N)[nH]c2=O)NC1(C)C 53206523 IJDRBOHIJICVBF-LURJTMIESA-N 237.263 -0.074 0 1 BBAF Cn1ccc2c(N3CCNCC3)nc(N)nc21 95598254 SSAFOYPDWJEIKF-UHFFFAOYSA-N 232.291 -0.040 0 1 BBAF N[C@]1(C(=O)O)C[C@](C(=O)O)([C@H]2C[C@@H]2C(=O)O)C1 101337445 NODBIMHNHGDOAW-DWALOYTESA-N 243.215 -0.646 0 1 BBAF COCC(=O)Cc1nc2c(O)ncnc2[nH]1 587563275 QFCGKVHZZSFXAX-UHFFFAOYSA-N 222.204 -0.184 0 1 BBAF C[C@H](O)[C@@H]1C=CC(=O)OC[C@H]2COC(=O)[C@@H]2O1 2356552520 SVCVPZKOLVTUSY-AZQAYCESSA-N 242.227 -0.593 0 1 BBAF O[C@@H]1[C@@H](CSC(F)F)O[C@@H](O)[C@@H]1O 13544495 IPRLVVIDWSWLGS-TXICZTDVSA-N 216.205 -0.619 0 1 BBAF O=c1[nH]c(=O)n2nc(-c3ccccc3)nc2[nH]1 96282970 CQASTMMDETUAJI-UHFFFAOYSA-N 229.199 -0.227 0 1 BBAF O=C(O)[C@H]1C(c2nc3cnncc3[nH]2)[C@@H]1C(=O)O 587971320 ZHYIBOMVXRCDDC-BQBZGAKWSA-N 248.198 -0.148 0 1 BBAF Nc1nc2c(ncn2/C=C2\C[C@H]2CO)c(=O)[nH]1 26384878 BGLCIGGDZYNYIQ-NWKRWUBRSA-N 233.231 -0.445 0 1 BBAF C[S@](=O)CC[C@H]1NC(=O)[C@H]2CCCN2C1=O 2356693663 NCZRNQKQWDIBGG-STPJVMRTSA-N 244.316 -0.756 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1C[C@@H](CO)CO1 1626777 SYBMTGKJDWJTQS-NKWVEPMBSA-N 235.247 -0.064 0 1 BBAF Nc1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cc1N 586889583 LBLXEVYJSCKSJH-RKDXNWHRSA-N 238.247 -0.886 0 1 BBAF O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(O)cc2[nH]1 586891285 POPSKGCZVURPJH-SFYZADRCSA-N 238.199 -0.253 0 1 BBAF C[C@@H]1CC(=O)N(CN2CCOCC2)C1=O 1772576607 IXTQPOJFGUHQNY-MRVPVSSYSA-N 212.249 -0.329 0 1 BBAF CO[C@H](C)[C@H](O)[C@@H](O)[C@@H]1C=C(C)C(=O)O1 2356549544 FUNQMDCXBHDBED-XGEHTFHBSA-N 216.233 -0.385 0 1 BBAF N[C@H](CCN1C=C(C(=O)O)C=CC1)C(=O)O 2356815529 CSOJUAUYIVOHSD-MRVPVSSYSA-N 226.232 -0.371 0 1 BBAF CNC1=N[C@H]2[C@H](O[C@H](CF)[C@@H](O)[C@@H]2O)S1 200872034 DJQLZCGDQCJIBK-NYMZXIIRSA-N 236.268 -0.907 0 1 BBAF C[C@@H]1O[C@H](OCCC(=O)O)[C@@H](O)C[C@H]1O 2356440823 RYYMJVGKZLQYPG-XQXXSGGOSA-N 220.221 -0.666 0 1 BBAF CO[C@@H]1C=C(CO)[C@@H]2[C@@H](O)CC=C(C(=O)O)[C@H]12 2356608111 DKHUMXGLEVQQSJ-LNFKQOIKSA-N 240.255 -0.058 0 1 BBAF CC(=O)O[C@@](C)(CF)Cc1cc(=O)[nH]c(=O)[nH]1 28655548 STDVGRCQGMYUJZ-SNVBAGLBSA-N 244.222 -0.103 0 1 BBAF COC(=O)C1=CO[C@@H](O)[C@H]2[C@H](CO)C=C[C@@H]12 169692800 XTKPPGOIXYXHKF-BGTQOLROSA-N 226.228 -0.197 0 1 BBAF Nc1ncnc2c1nnn2[C@H]1CO[C@@H](CO)C1 5941114 QZCMHOFGDPTVHI-PHDIDXHHSA-N 236.235 -0.874 0 1 BBAF Nc1ccn(CC[C@@H](O)CCCO)c(=O)n1 26501143 UVNPHJPMIVJIRR-QMMMGPOBSA-N 227.264 -0.651 0 1 BBAF NC(=O)c1csc([C@@H]2O[C@@H](CO)[C@@H]2CO)n1 29551690 FIHYXNYWDSIAPK-JSKYLQRQSA-N 244.272 -0.717 0 1 BBAF C[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O 261096599 FNBIMJIROHNRCR-YJPQIIHGSA-N 249.274 -0.705 0 1 BBAF COC(=O)CCC=C[C@H](O)[C@@H](O)C[C@@H](C)O 2356692872 NMNGCLCQWMTUMT-UTLUCORTSA-N 232.276 -0.012 0 1 BBAF C[C@@](CO)(CF)[C@H](O)COP(=O)(O)O 29045238 OLEBQIJMGCXERU-RITPCOANSA-N 232.144 -0.575 0 1 BBAF C[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 34519744 REPZTFJHHCCRRS-DVYMNCLGSA-N 240.255 -0.107 0 1 BBAF CO[C@@H]1OC(=O)[C@@H](CO)[C@H]2CC[C@](C)(O)[C@H]21 33831767 YIUSJQVCFWRQBQ-BEBVASNESA-N 230.260 -0.099 0 1 BBAF biogenic,in-vitro O=C(O)[C@H]1C[C@@H]2O[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 169365968 VILUPVHBJMWDJU-QYESYBIKSA-N 230.172 -0.740 0 1 BBAF C=C1N=C2N=CNN2c2ccn(N)c(=O)c21 958006901 ACEDUGHBTKGXCO-UHFFFAOYSA-N 216.204 -0.745 0 1 BBAF O=c1nc(NO)ccn1[C@@H]1CC[C@H](CO)O1 40835421 RACVDDROOQJOJC-SVRRBLITSA-N 227.220 -0.286 0 1 BBAF O=c1ccn(C/C=C/CP(=O)(O)O)c(=O)[nH]1 66100892 GXKCIWVPHHHYHS-OWOJBTEDSA-N 246.159 -0.730 0 1 BBAF CN1C(=O)[C@H](N)NC(=O)c2ccccc21 95562843 XSAZSGBNXVRZGK-MRVPVSSYSA-N 205.217 -0.322 0 1 BBAF O=c1[nH]nc(C[C@H]2CNCCN2)c2c1CCCC2 167444697 MZSPTZZUFNQCKF-VIFPVBQESA-N 248.330 -0.247 0 1 BBAF O=C(O)[C@H]1NCCC[C@H]1CP(=O)(O)O 27898816 DATGQNOAKFYQGP-WDSKDSINSA-N 223.165 -0.383 0 1 BBAF COC(=O)[C@@H]1[C@H]2C[C@H](O)[C@H](C)[C@H]2CO[C@H]1O 238787873 NBJRYDDSTNUCAJ-FALICOJDSA-N 230.260 -0.243 0 1 BBAF CCCCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO 261128571 KRNOSIJCJVCXKU-BJDJZHNGSA-N 247.335 -0.674 0 1 BBAF C[C@@H](O)[C@H]1CNC(=O)C(=O)N1CC(C)(C)C 13662197 YFWTXUHMHPVZIG-HTQZYQBOSA-N 228.292 -0.260 0 3 BBAF CCOC(OCC)C1=NO[C@@H]2[C@H]1O[C@@H](O)[C@H]2O 6403841 JQLILWSWNBIOIP-XSPKLOCKSA-N 247.247 -0.782 0 1 BBAF O=C(O)CNCCSCP(=O)(O)O 28770513 FFFRIVKSJOIQDT-UHFFFAOYSA-N 229.194 -0.471 0 1 BBAF CC(NC(=O)[C@H](N)CCCCN)=C(O)O 100387379 QBTUSFRFGISURE-SSDOTTSWSA-N 217.269 -0.136 0 1 BBAF endogenous,in-vitro COC(=O)C(=O)N[C@@H](CCSC)C(=O)OC 26579182 JYDIRFLSLIHJLJ-LURJTMIESA-N 249.288 -0.430 0 1 BBAF CC[C@@H](C)C(NC(=O)[C@@H](N)CC(N)=O)=C(O)O 100386066 FJXMWERSKSPKLU-RITPCOANSA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro N[C@@H](Cc1ccc(-n2ncnn2)cc1)C(=O)O 58638473 KHTQUIIGXJUWFB-VIFPVBQESA-N 233.231 -0.383 0 1 BBAF in-vitro NC(=O)C[C@H](N)C(=O)N1CCCC1=C(O)O 69486455 KYBRDHXZEUUTSQ-YFKPBYRVSA-N 229.236 -0.903 0 1 BBAF endogenous,in-vitro O=C(O)[C@@H]([18F])C[C@@H](CP(=O)(O)O)C(=O)O 103065237 SJIJEWUUIKDXIM-WTWUSDMESA-N 243.114 -0.322 0 1 BBAF C[C@]1(O)CC[C@@H]2[C@H](CO)C(=O)OC[C@@H]21 199673167 ZYYAVDNIJGWUML-VEVYYDQMSA-N 200.234 -0.071 0 1 BBAF CC=CC(=O)O[C@@H]1[C@H](C)OC[C@@H](O)[C@H]1O 2356476056 ZKDAKCXDTRJOGZ-MVHNUAHISA-N 216.233 -0.385 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1C[C@H](CO)[C@@H]1CO 5163068 PYJIWOQTJHPDAK-CSMHCCOUSA-N 249.274 -0.430 0 1 BBAF O=C(O)/C=C(/C=C/C(=O)O)[C@@H](O)CC(=O)O 535386637 QZBAPOXIHSUTHJ-MDRJWSENSA-N 230.172 -0.526 0 1 BBAF in-vitro OC[C@H](O)[C@H](O)c1nc2cncc(Cl)c2[nH]1 586894043 XSVDPGLNYLABSF-XPUUQOCRSA-N 243.650 -0.002 0 1 BBAF NC(=O)NCCC[C@H](N)c1nc2cncnc2[nH]1 587259821 NAJZMINYYFQMRR-LURJTMIESA-N 249.278 -0.199 0 1 BBAF Cc1cn([C@@H]2C=C(F)[C@H](CO)O2)c(=O)[nH]c1=O 6521098 HOHBSAVNJFQWMJ-YUMQZZPRSA-N 242.206 -0.412 0 1 BBAF N[C@H](CSCCC(=O)C(=O)O)C(=O)O 12495529 MXVUEJUCBIAFCN-SCSAIBSYSA-N 221.234 -0.825 0 1 BBAF endogenous,in-man O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)N=CN1 26251493 QYIFHIYFNQPAMC-CRCLSJGQSA-N 222.137 -0.993 0 1 BBAF CC1(C)O[C@@H]2[C@H](O)[C@H](CO)O[C@@]2(C(F)F)O1 254081070 XJISWBRFPIQWMB-BKIHBWCSSA-N 240.202 -0.149 0 1 BBAF CC(C)NC(=O)NC[C@@H]1OC[C@H](N(C)C)[C@@H]1O 2356740573 STMMDDMZSVEHLW-GUBZILKMSA-N 245.323 -0.616 0 1 BBAF CO[C@@H]1C=C(CO)[C@@]2(CO)COC(=O)C[C@@H]12 95909892 GXSKJDWOJUWULB-IQJOONFLSA-N 228.244 -0.525 0 1 BBAF biogenic,in-vitro O=C1NC(=O)[C@@]2(N1)c1ccccc1NC(=O)N2O 13455822 JXZSEWUYZXBMOM-SNVBAGLBSA-N 248.198 -0.085 0 1 BBAF C[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O 34803604 FNBIMJIROHNRCR-MVJCHYFLSA-N 249.274 -0.705 0 1 BBAF Nc1ncnc2c1ncn2/C=C1\C[C@H]1[C@H](O)CO 40379101 OQXYWTDDSQPSMF-RACLVYBLSA-N 247.258 -0.378 0 1 BBAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCO)NC1=O 2356800258 PWIAWDVLQXARBI-CIUDSAMLSA-N 228.292 -0.212 0 1 BBAF Cn1c(C[C@@H]2CCCO2)cc(=O)n(C)c1=O 27520866 WQWZPDKBPRGLRV-VIFPVBQESA-N 224.260 -0.195 0 1 BBAF CNC(=O)N1C[C@@H]1C1=N[C@@H](C(=O)O)CS1 28105281 LYOCFPGHDNDHDL-QIHUKQGYSA-N 229.261 -0.392 0 1 BBAF CC[C@@H]1C(=O)N2N=CN(C)C2=[N+](C)C1=O 28264137 QPWJFOOSIQURLL-LURJTMIESA-N 209.229 -0.732 0 1 BBAF CC(C)[C@@H]1OC(=O)CC[C@H](O)C=C[C@@H](O)[C@@H]1O 2356779356 ACOJSDCJVLNWBV-LSKIRQOJSA-N 244.287 -0.013 0 1 BBAF CC(C)C[C@H](CN(O)C=O)C(=O)NC(=O)CN 26939362 UPXVLGSXKVASHE-MRVPVSSYSA-N 245.279 -0.902 0 1 BBAF Cc1ncc(Cn2cc(CCCO)nn2)c(N)n1 144849177 STDHDKNZCNOXEX-UHFFFAOYSA-N 248.290 -0.068 0 1 BBAF O=C(O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1OC2=O 169371755 MKDNIRLOBRPWKP-ARQDHWQXSA-N 214.173 -0.277 0 1 BBAF O[C@H]1C[C@@H](O)[C@H](O)[C@H]2OC3(CCCCC3)O[C@@H]12 299805729 AIQAGOSNRMLVJK-ORMBPQIASA-N 244.287 -0.083 0 1 BBAF C[C@H]1[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]2CO[C@H]1O 2356523854 HQVHKNQKXHNPKP-DLXYEPTOSA-N 202.250 -0.281 0 1 BBAF C[S@](=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C1=O 2356693662 NCZRNQKQWDIBGG-DELOJEAUSA-N 244.316 -0.756 0 1 BBAF COC(=O)C[C@@H]1C=C[C@@H](NC(C)=O)[C@@H](CO)O1 199226356 HLWWOVPXLRBHIR-IVZWLZJFSA-N 243.259 -0.630 0 3 BBAF Cc1cn(/C=C2/C[C@@]2(F)CO)c(=O)[nH]c1=O 28639118 OYRBYBVEHLIDQD-ISGFRBBESA-N 226.207 -0.210 0 1 BBAF Nc1ncnc2c1cnn2[C@@H]1CC[C@@H](O)[C@H]1O 38953697 JADUBWUNIZJUHC-PRJMDXOYSA-N 235.247 -0.535 0 1 BBAF CNC(=O)[C@H](CC[S@@](C)=O)NC(C)=O 56874082 HOKSMYPIXLKSMM-WJWGPLDTSA-N 220.294 -0.994 0 1 BBAF in-vitro O=c1ccn([C@@H]2C=C(F)[C@@H](CO)O2)c(=O)[nH]1 3629286 NAEUPXNMYRYGMX-SVRRBLITSA-N 228.179 -0.720 0 1 BBAF O=C(O)/C=C\C=C\C1(O)[C@H](O)CCC[C@H]1O 40566209 UTZHMWPJJFNAES-AUTSQPSKSA-N 228.244 -0.180 0 1 BBAF Nc1ncnc2c1ncn2/C=C1\C[C@@H]1[C@H](O)CO 40952314 OQXYWTDDSQPSMF-SXLGRDMDSA-N 247.258 -0.378 0 1 BBAF O=C1NC(=O)C(Cc2ccc(O)cc2)C(=O)N1 101282067 AKTKTYARDZFTEZ-UHFFFAOYSA-N 234.211 -0.083 0 1 BBAF N=c1nc(O)c(-c2nc3cc[nH]c(=N)c3[nH]2)c[nH]1 587254205 WHHIOLQNQHJVQQ-UHFFFAOYSA-N 243.230 -0.054 0 1 BBAF CNC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12 95573376 WAOIJJXZHOPEOF-ZWNOBZJWSA-N 245.282 -0.016 0 1 BBAF COc1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1 586891426 QKDPDTYKLJMBGH-UWVGGRQHSA-N 238.243 -0.042 0 1 BBAF COCC(=O)Cc1nc2c(N)ncnc2[nH]1 587562636 AKARNBDWBQCGGT-UHFFFAOYSA-N 221.220 -0.307 0 1 BBAF CC(=O)O[C@H](C)[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O 1857752263 WUHFOIPFQKEGNR-BHGRYMRWSA-N 230.216 -0.618 0 1 BBAF CCC[C@@H]1C(=O)N(C)[C@H]2N(C)C=NN2C1=O 28769431 CEEYUARWHNPXSD-GMSGAONNSA-N 224.264 -0.124 0 1 BBAF COc1cncc2nc([C@H](O)[C@@H](O)CO)[nH]c12 586892204 UENFXZMICGIAEX-IMTBSYHQSA-N 239.231 -0.647 0 1 BBAF N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@H]1O 2356295347 HBSYGFUAPSRQNG-DFTQBPQZSA-N 245.666 -0.479 0 1 BBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](N)[C@@H]1O 2356296337 LRZJAKVBICDMGS-MBGOZMDMSA-N 225.248 -0.824 0 1 BBAF COC(=O)[C@@H]1C(=O)N(C)C(=O)N2CCC[C@@H]12 1861305 QSMPDBDYSZQXAG-BQBZGAKWSA-N 226.232 -0.168 0 1 BBAF O=C(O)C[C@@H](SCP(=O)(O)O)C(=O)O 5502245 TZNCKYAOGUIOBD-GSVOUGTGSA-N 244.161 -0.217 0 1 BBAF COC(=O)C1(NC(=O)[C@@H](N)CC(=O)O)CCC1 29397199 LUIADRSWLOIGLY-LURJTMIESA-N 244.247 -1.000 0 1 BBAF O=c1[nH]cnc2c(CN3CC[C@H](O)C3)c[nH]c12 89470123 CPZNXJCCUIMBNR-QMMMGPOBSA-N 234.259 -0.182 0 1 BBAF NC1=Nc2ncn(C=C=CCO)c2[C@@H](N)N1 27429317 UIMCJQUSKHQDMK-ALCOJVMGSA-N 220.236 -0.992 0 1 BBAF CN(C)C(=O)Nc1nc2[nH]cnc2c(=O)[nH]1 95485804 RZHXDKOSPVGYHD-UHFFFAOYSA-N 222.208 -0.260 0 1 BBAF C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CCC1=O 1624956 KRPHWGDCZWDBNJ-YLWLKBPMSA-N 242.206 -0.058 0 1 BBAF CC(=O)OC/C=C\Cn1ncc(=O)[nH]c1=O 5541395 LOMCVIBNJVYAJR-IHWYPQMZSA-N 225.204 -0.949 0 1 BBAF CCCC[C@H](N)C(O)(O)CNC1CC1 6379527 AYBDGNNJGBFOBQ-VIFPVBQESA-N 202.298 -0.063 0 1 BBAF in-vivo Nc1nccc2c1nnn2[C@H]1CO[C@H](CO)C1 27109400 ZUSGSKCSORGFBF-RQJHMYQMSA-N 235.247 -0.269 0 1 BBAF O=[N+]([O-])/C=C1\NCCN1Cc1cncnc1 33754046 YPIYSOFZUVFMSN-RMKNXTFCSA-N 221.220 -0.043 0 1 BBAF COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1[C@H](O)[C@@H]1O[C@@]12C 33832222 DBSFXQQYSTYAIT-YZDIHIQWSA-N 242.227 -0.844 0 1 BBAF biogenic,in-vitro CC[C@H](C)[C@@H](N)C(=O)NC(CO)=C(O)O 100387163 RZSKOTMHPGLDQY-CAHLUQPWSA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro Nc1ccn([C@H]2O[C@H](CO)[C@@H](F)[C@@H]2F)c(=O)n1 26271670 FTCVKDVKBLADDH-GVYWOMJSSA-N 247.201 -0.609 0 1 BBAF O[C@H]1CN[C@H](CN[C@H]2CCc3ccccc32)[C@H]1O 28469651 WHMUBFWFVIHUPX-RFQIPJPRSA-N 248.326 -0.043 0 1 BBAF O=c1c2c(nc(O)n1O)S[C@H]1CNCC[C@H]21 1857537813 ZWNPLEOATJOUSF-WHFBIAKZSA-N 241.272 -0.263 0 1 BBAF CC[C@H](C)[C@H]1NC(=O)[C@H](CCCO)NC1=O 2356800260 PWIAWDVLQXARBI-XHNCKOQMSA-N 228.292 -0.212 0 1 BBAF CCNC(=O)CCc1nc2c[nH]c(=N)[nH]c-2n1 587230033 FHDRNUSJPCQOFW-UHFFFAOYSA-N 234.263 -0.214 0 1 BBAF O=C(O)[C@H]1[C@H](c2nc3cnncc3[nH]2)[C@H]1C(=O)O 587971322 ZHYIBOMVXRCDDC-POBXSPIYSA-N 248.198 -0.148 0 1 BBAF COc1cccc(C[C@H](N)[C@H](O)C(N)=O)c1 957750337 SFHXWMKATZBIHC-UWVGGRQHSA-N 224.260 -0.589 0 1 BBAF C[C@H]1NC(=O)N(CCCN2[CH]NC=C2)C1=O 2356859639 AVVXYIVOOOWIAG-MRVPVSSYSA-N 223.256 -0.188 0 1 BBAF C[C@@H](N)C(=O)N1CCC[C@@H]1P(=O)(O)O 26290659 QFHRCQQBMCSLDS-RITPCOANSA-N 222.181 -0.540 0 1 BBAF CC1=NN(C)C(=O)[C@@H](N2CCOCC2)C1 1857630241 WXDBVRUCYCFCGU-VIFPVBQESA-N 211.265 -0.075 0 1 BBAF CC(=O)NC[C@@H]1OC[C@@H](NCC(C)(C)C)[C@H]1O 2356300911 ZMWNNAZKEXOETB-OUAUKWLOSA-N 244.335 -0.114 0 1 BBAF NC(=O)NN=C1CC[C@@H](O)C[C@@H]1CC(=O)O 5566571 GFUGHMNSMAXSJC-PHDIDXHHSA-N 229.236 -0.354 0 3 BBAF CC(=O)Nc1ccc2nc(N)n[n+]([O-])c2c1 1617272 RYNQPDOJPPBXEQ-UHFFFAOYSA-N 219.204 -0.196 0 1 BBAF CS(=O)(=O)Nc1c(N)cc(C(=O)O)nc1N 14944686 HGVYBQLODWERBT-UHFFFAOYSA-N 246.248 -0.684 0 1 BBAF Nc1ncnc2c1ncn2CC[C@H](O)C(=O)O 15203321 NWPWVFAEENVVJM-YFKPBYRVSA-N 237.219 -0.756 0 1 BBAF endogenous,in-man Cc1c(C(=O)O)sc2[nH]c(=O)n(O)c(=O)c12 1857746138 YFJJZXZGDJNDNJ-UHFFFAOYSA-N 242.212 -0.005 0 1 BBAF COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=N 13393267 AJGGWXHQTXRTPE-SNVBAGLBSA-N 244.247 -0.944 0 1 BBAF O=c1nc[nH]c2c1nnn2C[C@H]1CC[C@H](CO)C1 28635957 GHPLCRDHDBNIGR-YUMQZZPRSA-N 249.274 -0.077 0 1 BBAF CSC[C@H]1O[C@@H](OP(=O)(O)O)C[C@@H]1O 59064518 RYLZAJAHDRUQIT-JKUQZMGJSA-N 244.205 -0.065 0 1 BBAF in-vitro CCCCCCN[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 169330494 UVUUJZARNHLEKK-OSUNSFLBSA-N 247.335 -0.628 0 1 BBAF CC(C[C@H](N)C(=O)O)C[C@@H](N)C(=O)O 25977721 XYRFHLQBSZYAGS-GOHHTPAQSA-N 204.226 -0.774 0 1 BBAF COC(=O)[C@@H]1C[C@](C)(C(=O)O)NC(=O)N1 28767290 RPVMQOVJNROLMV-RNHFCUEFSA-N 216.193 -0.926 0 1 BBAF O=C1NC(=O)C(C(=O)c2ccc(O)cc2)C(=O)N1 103238351 VZQWUEFJNCOTOW-UHFFFAOYSA-N 248.194 -0.443 0 1 BBAF C[C@H](O)[C@H](N)C(=O)N1CCCC1=C(O)O 69488111 GYAMKBWRWUYVEQ-FSPLSTOPSA-N 216.237 -0.398 0 1 BBAF endogenous,in-vitro N[C@@H](Cc1ccc(CO)c(CO)c1)C(=O)O 72284397 NOTXODFWVMPKEO-JTQLQIEISA-N 225.244 -0.374 0 1 BBAF C[C@@H](O)C(NC(=O)[C@H]1CCCN1)=C(O)O 100387910 MNLDJWZVDCLYHM-PHDIDXHHSA-N 216.237 -0.480 0 1 BBAF endogenous,in-vitro O[C@@H](CNC1=NCCN1)c1ccc2c(c1)OCO2 169319409 IYQNPXXTQXMXBY-VIFPVBQESA-N 249.270 -0.003 0 1 BBAF OC[C@@H](O)[C@@H](O)c1nc2cncc(Cl)c2[nH]1 586894038 XSVDPGLNYLABSF-HTRCEHHLSA-N 243.650 -0.002 0 1 BBAF CC=C(C[C@@H](C)[C@](O)(CO)C(=O)O)C(=O)O 2356733111 WGBRYLLSVMNVMD-LHLIQPBNSA-N 232.232 -0.149 0 1 BBAF COC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)OC 1734845 JYJBURATEMWQOS-ULAWRXDQSA-N 212.201 -0.098 0 1 BBAF CS(=O)(=O)c1cncc(N2CCNCC2)n1 169322491 RLTMPPMVIYTZEI-UHFFFAOYSA-N 242.304 -0.710 0 1 BBAF CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)OCC)C1=O 238769986 VFQSEABEIKTRLA-POYBYMJQSA-N 242.227 -0.113 0 1 BBAF Cc1cncc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c12 586890774 OWUZHSLSWQGEEF-HTQZYQBOSA-N 237.215 -0.255 0 1 BBAF CNC(=O)Cc1ccc2c(O)nc(O)nc2n1 587552696 CICHOOWWAGDHOQ-UHFFFAOYSA-N 234.215 -0.276 0 1 BBAF C[C@H]1C=C2C(=O)O[C@@H]3CC[C@H]([C@@H]1O)[C@]23O 1772657579 UTEDDCSJNUQWIY-FXPUXYKOSA-N 210.229 -0.010 0 1 BBAF CC(=CCC[C@H](C(=O)O)[C@H]1CNC(=N)N1)CO 2356767051 MKVOYTACJBMDBA-DTWKUNHWSA-N 241.291 -0.098 0 1 BBAF COC(=O)C1=CO[C@@H](O)[C@@H]2[C@H](C)OC(=O)C[C@H]12 6481878 COZKAJSKOQAWLF-WQRVWIMNSA-N 242.227 -0.040 0 1 BBAF COCCc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-] 28868059 XBEGNBCBBAWIQH-UHFFFAOYSA-N 235.243 -0.001 0 1 BBAF COC(=O)C1=CO[C@@H]2OC[C@@H]3OC(=O)C[C@H]1[C@H]23 238734989 YUPVNRBAQHISRY-KXVIJTBYSA-N 240.211 -0.022 0 1 BBAF CCCC(=O)CC(=O)N[C@H](CCO)C(=O)O 62592174 IOLRRXBVOVVELV-MRVPVSSYSA-N 231.248 -0.303 0 1 BBAF in-vitro Cc1cc(=O)[nH]c(=O)n1[C@@H]1C=C[C@H](O)C1 95577872 GBMIPVMEEVKWIO-SFYZADRCSA-N 208.217 -0.293 0 1 BBAF O[C@H]1[C@@H](NCc2ccccc2)C=C[C@@H](O)[C@@H]1O 253870007 KBEJCSPRYFMBJJ-RNJOBUHISA-N 235.283 -0.203 0 1 BBAF C[C@@H]1SC(=O)N[C@@H]1C(=O)NCCO[N+](=O)[O-] 29321856 IKJVLZIBMKJVGH-WHFBIAKZSA-N 249.248 -0.476 0 1 BBAF O=C(O)CCCC[C@H](C(=O)O)[C@H](O)C(=O)O 59064617 NLOCBSDWTSPKMJ-FSPLSTOPSA-N 234.204 -0.222 0 1 BBAF in-vitro CO[C@@H]1C[C@]2(OC)OC(=O)C=C2[C@H](O)[C@H]1OC 2356668523 SSQDVZRGTBAQBK-PXIYARARSA-N 244.243 -0.393 0 1 BBAF Cc1cc(O)cc(O)c1C(=O)OC(CO)CO 2356718692 DAMFGEJLZPWDOH-UHFFFAOYSA-N 242.227 -0.084 0 1 BBAF Cc1cc(C(=O)OC[C@@H](O)CO)n(O)c1 15261725 SXYWLZJRRKWFOC-ZETCQYMHSA-N 215.205 -0.456 0 1 BBAF O=c1ccn([C@@H]2O[C@H](CO)[C@H](F)[C@@H]2F)c(=O)[nH]1 58587447 ZACSMWVJEMXZMV-YDKYIBAVSA-N 248.185 -0.898 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2cc3cn[nH]c3cc2[nH]1 586891419 QJPQYNHKZYPWME-ZJUUUORDSA-N 248.242 -0.174 0 1 BBAF CO[C@@H]1O[C@@H](C(=O)O)[C@@H]2OC(C)(C)O[C@@H]12 14687213 BTFKDZSYIKUCGF-LENIQADQSA-N 218.205 -0.038 0 1 BBAF O[C@@H]1C[C@@H](O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@@H]12 27896932 AIQAGOSNRMLVJK-MVCUBJFGSA-N 244.287 -0.083 0 1 BBAF Cc1cn([C@@H]2C=C[C@H](O)CO2)c(=O)[nH]c1=O 26502575 GNXHILFBLCJQIR-YUMQZZPRSA-N 224.216 -0.709 0 1 BBAF O=C(O)[C@H]1[C@H](C(=O)O)[C@@H]2O[C@@H]1C[C@H]2C(=O)O 253693087 VILUPVHBJMWDJU-DGPNFKTASA-N 230.172 -0.740 0 1 BBAF NC(=O)[C@H]1C=C(C(=O)O)NN1c1ccccc1 957741143 PKDRJQPJUDAQGK-SECBINFHSA-N 233.227 -0.166 0 1 BBAF OCCNCc1nc(O)nc(O)c1Cl 1857541285 CTUAGJWQOLHVCA-UHFFFAOYSA-N 219.628 -0.377 0 1 BBAF C[C@]1(n2ccc(N)nc2=O)CS[C@H](CO)O1 25996737 RLBZPHGEQPJSBX-VXNVDRBHSA-N 243.288 -0.420 0 1 BBAF O=c1nc(O)n([C@H]2CCOC2)c2nccnc12 27996566 BHUOIKZCKUGWKR-LURJTMIESA-N 234.215 -0.147 0 1 BBAF NC(=O)C1=NN(c2ccccc2)C(=O)CC1=O 957741138 KHXCKKQRSCTUOF-UHFFFAOYSA-N 231.211 -0.166 0 1 BBAF O=C(O)CCCC[C@@H](C(=O)O)[C@H](O)C(=O)O 59064620 NLOCBSDWTSPKMJ-VDTYLAMSSA-N 234.204 -0.222 0 1 BBAF in-vitro O=C(O)[C@@H]1CC=C(CN2CCOCC2)CN1 98207766 IIQVKGCHPWVHMA-JTQLQIEISA-N 226.276 -0.309 0 1 BBAF in-vitro NCC[C@H](N)CSP(=O)(O)O 31343549 QTWNQBJSYNDNGQ-BYPYZUCNSA-N 200.200 -0.512 0 1 BBAF in-vitro O=C(O)c1c[nH]c2c(C(=O)O)cnn2c1=O 79025543 ZHYXYSUNIKDZPI-UHFFFAOYSA-N 223.144 -0.581 0 1 BBAF CC(=O)C1=N[c-]2c(nc(N)nc2=O)NCC1 100203594 FPXMLLXTCGFUBV-UHFFFAOYSA-N 220.212 -0.385 0 1 BBAF in-vitro C=C1C=C(OCCCN)N2NC=NC2=N1 958006933 QTEWZTFZISBBGK-UHFFFAOYSA-N 207.237 -0.075 0 1 BBAF C[C@@H](CNC(=N)N)SC[C@](C)(N)C(=O)O 1772619717 XNHBHTUCGAUYAP-XNCJUZBTSA-N 234.325 -0.607 0 1 BBAF COC(=O)c1ccc([C@@H](O)[C@H](O)CO)cc1 72124361 YCYRSRUCYIDFRI-NXEZZACHSA-N 226.228 -0.140 0 1 BBAF O=C(O)COCc1nc2c(O)ncnc2[nH]1 587563109 LZLANRSITDHKLT-UHFFFAOYSA-N 224.176 -0.340 0 1 BBAF Cc1cc(=O)n2c(n1)N/C(=C/C(=O)O)N2 957743240 LVIGCDKALLNAIJ-HYXAFXHYSA-N 208.177 -0.553 0 1 BBAF O=C1[C@H]2CCCN2C(=O)[C@]2(O)CCCN12 2356800346 PYRVMBRYGHXZGB-GMSGAONNSA-N 210.233 -0.698 0 1 BBAF CC(C)O[C@H]1OC(C(=O)O)=C[C@@H](O)[C@@H]1O 26178571 CHHHNHSPFUPWHC-SHRPOTNHSA-N 218.205 -0.542 0 1 BBAF C[C@@H]1CCC[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)N12 118884729 WWCHNEZLPVURTG-IGORNWKESA-N 201.266 -0.674 0 1 BBAF CS[C@@H]1S[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 253633778 NWGWQAPJOHZNQR-IECVIRLLSA-N 210.320 -0.107 0 1 BBAF CO[C@@H]1C(=O)O[C@H]([C@H](O)/C=C/C(C)C)[C@H]1O 621430852 BHBCJEWOTYVESN-ZPSVCDAZSA-N 230.260 -0.139 0 1 BBAF CC[C@H](O)[C@H](O)COP(=O)(O)O 15614168 FQKLTSRHTQGSQZ-CRCLSJGQSA-N 200.127 -0.773 0 1 BBAF in-vitro Cc1cc(=O)[nH]c(=O)n1[C@H]1C=C[C@H](O)C1 95577871 GBMIPVMEEVKWIO-YUMQZZPRSA-N 208.217 -0.293 0 1 BBAF N[C@H](C(=O)O)[C@@H]1NC(C(=O)O)=CCS1 103524497 ILCKCFSUIJSDAX-CRCLSJGQSA-N 218.234 -0.971 0 1 BBAF in-vitro CCOC(=O)C(O)(C(=O)OCC)C(=O)OCC 238737487 VMYFZRTXGLUXMZ-UHFFFAOYSA-N 248.231 -0.593 0 1 BBAF COC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO 1857774028 QFZZETMKTUWFLY-VIFPVBQESA-N 247.291 -0.565 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1CC(CO)=NO1 25996148 IVOYCNWAAJYPGZ-ZCFIWIBFSA-N 234.219 -0.324 0 1 BBAF COC(=O)CCC(=O)NCC(=O)CCC(=O)O 89455027 LCCZECKDSHHPKL-UHFFFAOYSA-N 245.231 -0.510 0 1 BBAF O=C(c1ncco1)N1C[C@@H]2CNC[C@@H]2C1 95573995 CWYMBKHGVCNXNE-OCAPTIKFSA-N 207.233 -0.034 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[C@H]2[C@@H]1O 253691529 SDEAOJDQCWVDBI-GAWUUDPSSA-N 249.230 -0.934 0 1 BBAF CC[C@H](C(=O)O)N1NC2=COCCN2C1=O 957743238 LIHWUQLFSZUFOG-ZCFIWIBFSA-N 227.220 -0.079 0 1 BBAF O=C(O)[C@H]1C[C@@H](OS(=O)(=O)O)CCN1 14506089 QYYTWKBQFWCKMW-CRCLSJGQSA-N 225.222 -0.989 0 1 BBAF C[C@@H]1[C@H](NCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 39008318 YZCOUWUUEXAXAH-YHALQVAKSA-N 237.299 -0.123 0 1 BBAF C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C=C[C@H]1O 105488260 NWZIPIYYQCCAGD-ARDNSNSESA-N 242.206 -0.490 0 1 BBAF N=c1nnc(=N)c1=NNc1ccc(F)cc1 138025689 XCDRRKZJZOYQRS-UHFFFAOYSA-N 218.195 -0.622 0 1 BBAF CC=C(C[C@H](C)[C@@](O)(CO)C(=O)O)C(=O)O 2356733113 WGBRYLLSVMNVMD-WKEGUHRASA-N 232.232 -0.149 0 1 BBAF CO[C@H](CO)[C@@H]1C(=O)O[C@@H](C=C(C)C)[C@H]1O 2356744584 TWAHWPCNNRTMPM-QCLAVDOMSA-N 230.260 -0.138 0 1 BBAF O=C1NC(=O)[C@]2(N1)NC(=O)Nc1ccccc12 2762 RDHWNHOFYJWDPT-JTQLQIEISA-N 232.199 -0.186 0 1 BBAF CCOC(=O)N[C@@H]1[C@@H]2CC(=O)[C@@H](O2)[C@@H]1OC 5834893 IRWGJTXPSLHVCV-JQCXWYLXSA-N 229.232 -0.144 0 1 BBAF OCC(CO)OCn1ccc2cncnc21 26154291 CMUZLZVKQXCENB-UHFFFAOYSA-N 223.232 -0.241 0 1 BBAF C[C@@H]1C[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 36113770 WWXGAYAYPQEAGA-BUVSBJAHSA-N 249.274 -0.289 0 1 BBAF O=C(O)CC(NC(=O)[C@H]1CCCN1)=C(O)O 69487756 UWPFUPCOZCQBKT-RXMQYKEDSA-N 230.220 -0.386 0 1 BBAF endogenous,in-vitro C[C@@H](O)[C@H](N)C(=O)NC(CCCCN)=C(O)O 100388295 GSYMTLKCWCEZAJ-SVRRBLITSA-N 247.295 -0.775 0 1 BBAF endogenous,in-vitro O=C(O)[C@@H](O)[C@@H](O)c1nc2cnccc2[nH]1 586890330 OETOBKJYQQYWNE-RQJHMYQMSA-N 223.188 -0.563 0 1 BBAF CC1(C)C[C@]2(O)C[C@@H](C(=O)O)[C@@H]3CN=C(N1)N32 653795240 JIOVODQPIKEVDP-PTZCXBDSSA-N 239.275 -0.408 0 1 BBAF CNS(=O)(=O)/C=C/[C@@H]1C[C@H](O)[C@H](O)C1 102828374 BQXOQZOJCOBJGS-IICZXZROSA-N 221.278 -0.819 0 1 BBAF COc1cccc2nc([C@H](O)[C@@H](O)CO)[nH]c12 586887557 FTLIGSPKZBQTKV-OIBJUYFYSA-N 238.243 -0.042 0 1 BBAF C[C@@H](NC/C=C\CP(=O)(O)O)C(=O)O 29203693 WQVQHQMFFXQXNP-VROIDLATSA-N 223.165 -0.217 0 1 BBAF OC[C@@H](O)[C@@H](O)c1nc2cnc(Cl)[nH]c-2n1 586890771 OUFPQCNFPOGLQU-RFZPGFLSSA-N 244.638 -0.656 0 1 BBAF CNC(=O)[C@H]1C[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587235345 NWIVPCNNTJIZQK-UHNVWZDZSA-N 232.247 -0.433 0 1 BBAF COC(=O)[C@H]1[C@H]2C=C[C@@]3(O)CC[C@@H](O[C@H]1O)[C@@H]23 2356329286 ASNRHZXVVZZGSB-XPJZRHCESA-N 240.255 -0.180 0 1 BBAF C[C@H](O)[C@H](O)[C@@]12C(=O)O[C@@H](C=C[C@H]1C)[C@H]2O 2356740630 WEOBCXUZBISNCZ-ZGXMQNHLSA-N 228.244 -0.793 0 1 BBAF CC[C@@]12NC(=N)N[C@]13CCCN3C(=N)N2 2356799851 UXVCMBXACNBHPH-IUCAKERBSA-N 208.269 -0.450 0 1 BBAF CCCCN[C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26670925 VEFFJLJNXUYJBT-RCZSTQMZSA-N 217.309 -0.133 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[C@@H]2[C@H]1O 253691535 SDEAOJDQCWVDBI-UHTZMRCNSA-N 249.230 -0.934 0 1 BBAF CSC1=NN/C(=C/CC(=O)O)C(=O)N1 957849896 UKBABJFUJVANKW-DUXPYHPUSA-N 215.234 -0.302 0 1 BBAF CS(=O)(=O)c1ccc2[nH]c(=O)c(O)nc2n1 28764267 MUHGNJOLMHOIAU-UHFFFAOYSA-N 241.228 -0.573 0 1 BBAF Nc1ccn(COC(CO)CO)c(=S)n1 29253933 WQEXFNDKZNBDGD-UHFFFAOYSA-N 231.277 -0.478 0 1 BBAF OC[C@H](O)[C@@H](O)c1nc2c(Cl)ncnc2[nH]1 586887897 GVQIMBPWVFICQJ-WVZVXSGGSA-N 244.638 -0.607 0 1 BBAF O=C(O)c1cn(-c2nc(=O)c3cccn3[nH]2)nn1 1857615241 UASQMQBNOAYACJ-UHFFFAOYSA-N 246.186 -0.699 0 1 BBAF C[C@@H]1OC(=O)C=C[C@H](O)C=C[C@H](O)[C@H]1O 2356718522 XVHODQZCEHEBGN-ODHVRURNSA-N 214.217 -0.873 0 1 BBAF Cc1nc2ncnn2c2c1CCN2C[C@@H](O)CO 28013294 YFNXHPVZSRMGEI-MRVPVSSYSA-N 249.274 -0.852 0 1 BBAF CO[C@@H]1C(=O)O[C@H]([C@@H](O)/C=C/C(C)C)[C@@H]1O 82047398 BHBCJEWOTYVESN-JZLGOEOCSA-N 230.260 -0.139 0 1 BBAF On1nnc2cc(CCn3cnnn3)ccc21 1772572062 KHGBTOUYPYEIKD-UHFFFAOYSA-N 231.219 -0.102 0 1 BBAF O=c1[nH]c(=O)n([C@H]2C=C[C@@H](CO)O2)cc1Cl 6523998 JYNQRQBBMYJMLF-CAHLUQPWSA-N 244.634 -0.364 0 1 BBAF COC(=O)C[C@H]1CC[C@@H](N)[C@H](CO)O1 95677872 OCLDGUCQSRMFDC-PRJMDXOYSA-N 203.238 -0.583 0 1 BBAF O=C(O)C(CC[C@H](O)c1ncn[nH]1)C(=O)O 27628257 GMZOIRBEINPKMU-YFKPBYRVSA-N 229.192 -0.596 0 1 BBAF CCCOC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O 28001339 YKWYMOXJHLFDTE-BQBZGAKWSA-N 246.263 -0.754 0 1 BBAF Cc1cn([C@H]2C[C@H](C)[C@@H](CO)O2)c(=O)[nH]c1=O 40414499 HSPRVZHNPSWIJU-NBEYISGCSA-N 240.259 -0.239 0 1 BBAF COC[C@H](O)[C@H](OC)[C@@H](OC)[C@H](CO)OC 2356585252 JRENDKNOMRUMBT-XKNYDFJKSA-N 238.280 -0.969 0 1 BBAF O=C1NC(CO)(CO)Nc2ccccc21 2356801874 RSFLDWPMSVDXGX-UHFFFAOYSA-N 208.217 -0.477 0 1 BBAF N=c1cc(N)n2nc(S(N)(=O)=O)sc2c1 96907278 UKLZBTKJEZVABT-UHFFFAOYSA-N 245.289 -0.895 0 1 BBAF C[C@H](C(N)=O)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169300614 XBMDEDDVYZJNRU-ZEBDFXRSSA-N 234.255 -0.333 0 1 BBAF CC(=O)Nc1c[nH]c(C(=O)NCC(=O)O)c1 1857756204 SXHHHNNDBSJKBX-UHFFFAOYSA-N 225.204 -0.213 0 1 BBAF CN1C(=O)N[C@]2(O)c3ccccc3C(=O)[C@]12O 47818 BHQIXCRZKCNESW-WDEREUQCSA-N 234.211 -0.628 0 1 BBAF COC(=O)[C@@H](C(=O)O)[C@@H]1CCC2=C1[C@@H](O)OC2 15253257 XNIJPPBKASPAIZ-HLEGCSNESA-N 242.227 -0.085 0 1 BBAF endogenous,in-man NC(=O)c1ccc2c(c1)NC(=O)[C@H]1CNCCN21 26160852 NENVFMVPHMQERW-SNVBAGLBSA-N 246.270 -0.484 0 1 BBAF CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(=O)O 28096014 DJIMYYWAZIOWRD-JCGDXUMPSA-N 231.273 -0.258 0 1 BBAF CN/C(=C\[N+](=O)[O-])NC[C@@H]1CCO[C@@H]1OC 103291943 JRFLBJOMTPPIPQ-RPAOPIHUSA-N 231.252 -0.120 0 1 BBAF N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](Oc2ccccc2)[C@H]1O 2356838034 LPOAIOPMJCBHIA-ZIQFBCGOSA-N 237.255 -0.123 0 1 BBAF Cc1nc(N)c2nc(-n3nccn3)n(C)c2n1 13674871 JENOQIGJNSNDRT-UHFFFAOYSA-N 230.235 -0.165 0 1 BBAF N[C@@]1(C(=O)O)CS[C@@H]2[C@H](C(=O)O)[C@@H]21 26579470 QBHIOYZCUZBIEN-PEXRZSOISA-N 203.219 -0.786 0 1 BBAF in-vitro CC[C@H](CO)OCn1cnc2c(=O)[nH]cnc21 27872221 PIAIQOFCDIINSS-SSDOTTSWSA-N 238.247 -0.135 0 1 BBAF COC[C@H](O)[C@@H]1OC(=O)N[C@@H](OC)[C@H]1OC 2356627793 WLNLDYRAUQYSEI-XAMCCFCMSA-N 235.236 -0.910 0 1 BBAF Cc1cn([C@@H]2C[C@@H](CO)C[C@@H]2O)c(=O)[nH]c1=O 5022781 UOMIFHHXGMACGF-HLTSFMKQSA-N 240.259 -0.851 0 1 BBAF O=C(Cc1ccc(O)cc1O)OC[C@@H](O)CO 13339710 LIXUGUUEUUHFRU-VIFPVBQESA-N 242.227 -0.463 0 1 BBAF C[C@@]1(CO)OC[C@@H](n2ccc(N)nc2=O)O1 26381764 GNWOMQNBBAUDDG-IONNQARKSA-N 227.220 -0.921 0 1 BBAF OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1ccncc1 473180303 KMSQTUBWNNZBRF-IJLUTSLNSA-N 238.287 -0.630 0 1 BBAF O=C(O)[C@H]1[C@H](c2nc3ncc[nH]c-3n2)[C@H]1C(=O)O 587970371 GEPLEZLPNUIETG-ZGQXEFDQSA-N 248.198 -0.197 0 1 BBAF CCC(=O)O[C@@H]1[C@H](O)[C@H]2C[C@H](O)C[C@H]1N2C 2356331251 IDTJFYSTCXQPOP-AIYFCXAUSA-N 229.276 -0.494 0 1 BBAF Nc1ccnc2c1nnn2[C@H]1CO[C@H](CO)C1 27109440 CSWYIFAMPRGGMY-RQJHMYQMSA-N 235.247 -0.269 0 1 BBAF CN(C)[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn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in-vitro C[C@H]1CC[C@@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O 13110990 QFIGEICYFVBHEQ-LADJIXMOSA-N 232.276 -0.225 0 3 BBAF CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@]2(C)S1 29043329 XBDKLSWDZRHGCB-SYHAXYEDSA-N 233.289 -0.651 0 1 BBAF OCP(CO)CCP(CO)CO 29133931 YJJICPMBHQLVQL-UHFFFAOYSA-N 214.138 -0.251 0 1 BBAF Cc1cn([C@H]2C[C@@H](CN)[C@H](O)C2)c(=O)[nH]c1=O 34225355 JOOHRBWRTZDSBQ-XHNCKOQMSA-N 239.275 -0.884 0 1 BBAF OC[C@H]1CN(CC2CCOCC2)C[C@@H](O)[C@@H]1O 142820536 CQVRHCPRHKKMJS-IJLUTSLNSA-N 245.319 -0.941 0 1 BBAF N=C1NC(=O)/C(=C\c2ccc(O)nc2)N1 474609716 TVACIWCABTURHA-ZZXKWVIFSA-N 204.189 -0.218 0 1 BBAF O=C(O)[C@H](O)[C@@H](O)c1nc2cnccc2[nH]1 586890329 OETOBKJYQQYWNE-RNFRBKRXSA-N 223.188 -0.563 0 1 BBAF N[C@H](C=CC(=O)O)CCC[C@@H](N)C(=O)O 2356447802 FTURRFKSEXSDAJ-NKWVEPMBSA-N 216.237 -0.463 0 1 BBAF O=C(CCP(=O)(O)O)CP(=O)(O)O 13540420 HUJKCXIKIRQTTB-UHFFFAOYSA-N 232.065 -0.699 0 1 BBAF COC(=O)[C@H]1OC(=O)C[C@H]1OC(C)=O 2356518947 IANRRJBWWYZTPP-VDTYLAMSSA-N 202.162 -0.593 0 1 BBAF C=C(O[C@H]1C=CC=C(C(=O)O)[C@H]1O)C(=O)O 3870002 NTGWPRCCOQCMGE-JGVFFNPUSA-N 226.184 -0.088 0 1 BBAF in-vitro,metabolite O=C(O)C[C@@H](O)Cc1nc2ncc[nH]c-2n1 586890886 PEXMVQZDCOXZBW-YFKPBYRVSA-N 222.204 -0.317 0 1 BBAF OC[C@H](O)[C@@H](O)c1nc2cc(Cl)ncc2[nH]1 586893333 XLYZNQAZYMEYKW-POYBYMJQSA-N 243.650 -0.002 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[C@@H]2[C@@H]1O 4822284 SDEAOJDQCWVDBI-DEGSGYPDSA-N 249.230 -0.934 0 1 BBAF O[C@@H]1C=C[C@@H](NCCc2ccccc2)[C@@H](O)[C@@H]1O 28470312 OPYUEAKJOLIWBT-AAVRWANBSA-N 249.310 -0.160 0 1 BBAF CC[C@H](C)[C@@H](N)C(=O)NC(CC(N)=O)=C(O)O 100386982 WPWKMTFJAYYFFZ-YLWLKBPMSA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro CC[C@@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN2C1 5834756 TYUMNOPLNHWOHH-VVULQXIFSA-N 201.266 -0.817 0 1 BBAF CCN(CC)c1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-] 100805696 MJWVHIVNSBGCBH-UHFFFAOYSA-N 249.274 -0.070 0 1 BBAF O=C1O[C@@H]2[C@@H](O)C(=CCO)C3=CCCN1[C@@H]32 2356480320 XGUFQWYNNZVQCB-GUBZILKMSA-N 223.228 -0.201 0 1 BBAF Cn1ncc(C=C(C(=O)O)C(=O)O)cc1=O 28825839 FOFIERNNDFVHDI-UHFFFAOYSA-N 224.172 -0.667 0 1 BBAF N[C@@H](C(=O)O)[C@@H]1NC(C(=O)O)=CCS1 103524503 ILCKCFSUIJSDAX-RFZPGFLSSA-N 218.234 -0.971 0 1 BBAF in-vitro CCOC(=O)[C@H]1CCN[C@@H](NCCOC)C1=O 138805180 YCEMJPGJTNVABF-WPRPVWTQSA-N 244.291 -0.710 0 1 BBAF CC(=N)NCC[S@@](=O)CC[C@@H](N)C(=O)O 27655153 NNZROOPGKWVHJB-KWKYVRJSSA-N 235.309 -0.876 0 1 BBAF CC[C@H]1C(=O)N2N=CN(C)C2=[N+](C)C1=O 28264132 QPWJFOOSIQURLL-ZCFIWIBFSA-N 209.229 -0.732 0 1 BBAF CNC(=O)[C@@H]1C[C@@H]1c1nc2c(N)ncnc2[nH]1 587235338 NTBNOWKFLXXPPN-CRCLSJGQSA-N 232.247 -0.215 0 1 BBAF O=C(O)CNC(=O)c1c(O)ccc2ccnn12 1857635557 BFPCNWFESDRJTC-UHFFFAOYSA-N 235.199 -0.146 0 1 BBAF C[C@H](N)CC(=O)N[C@@H](CCCCN)CC(=O)O 28711769 ZXLNYNWTLLIADW-IUCAKERBSA-N 245.323 -0.188 0 1 BBAF O=C(O)c1cnn2c1n[n+]([O-])c1cnccc12 40980414 OVDCXCLXXIISGU-UHFFFAOYSA-N 231.171 -0.391 0 1 BBAF CC(=O)CC1=c2ccccc2=N[C@H]2[C@H](O)CCN12 70454049 KXAYDKYLAJBWKT-ZIAGYGMSSA-N 244.294 -0.200 0 1 BBAF biogenic,in-vitro N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@H]1O 2356290324 POTGHGYMQVOICU-HZQMYPQZSA-N 238.291 -0.776 0 1 BBAF C[C@@H](O)[C@@H]1C(=O)OCC2=C1CCOC2=O 2356541744 YMHFOVZNDVWJCE-XRGYYRRGSA-N 212.201 -0.216 0 1 BBAF CC=CC=C[C@H](O)[C@]1(O)C(=O)OC[C@@H]1CO 2356561446 DJRFNTBRRNZMSP-QXEWZRGKSA-N 228.244 -0.624 0 1 BBAF O=c1ccn([C@H]2CSC[C@@H](CO)C2)c(=O)[nH]1 5809250 DFCMYYNNUSIPQC-HTQZYQBOSA-N 242.300 -0.177 0 1 BBAF O=c1[nH]c(=O)n(CCc2ccccc2)nc1O 143850553 IYFCASTUNCGVQJ-UHFFFAOYSA-N 233.227 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BBAF O=C1NC(=O)C(=C2CCNC(=O)c3[nH]ccc32)N1 2356663578 MOYLWFAZPQYOGQ-UHFFFAOYSA-N 246.226 -0.301 0 1 BBAF CC1=CC[C@H](C2=CC(=O)O[C@H]2O)O[C@@H]1O 13555705 DLLVMVTURUISEV-FKTZTGRPSA-N 212.201 -0.158 0 1 BBAF N[C@@H]1C=CN(/C=C2\C[C@@]2(F)CO)C(=O)N1 40379263 QHWGCYGCPDIKQZ-CNEXKXPGSA-N 213.212 -0.202 0 1 BBAF CC1(C)OC(=O)[C@@]2(C=C[C@@H](O)[C@H](O)C2)O1 45354827 WLPSLTGUXRKBPM-XSSZXYGBSA-N 214.217 -0.284 0 1 BBAF Cc1ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2n1 586887131 HPBPEIPZDLTFID-BQBZGAKWSA-N 237.215 -0.255 0 1 BBAF Cc1cncc2nc([C@@H](O)[C@@H](O)CO)[nH]c12 586888603 IZKBLCZPDZYHMQ-CBAPKCEASA-N 223.232 -0.347 0 1 BBAF C[C@H](O)[C@H](C)[C@H](O)[C@]1(C)OC(=O)[C@H](C)[C@H]1O 2356403404 HNZKRSKSIABLNS-RUPOHSLSSA-N 232.276 -0.323 0 1 BBAF O=C(O)CNCc1cccc(P(=O)(O)O)c1 13650438 LCRRTMZTDXAKMV-UHFFFAOYSA-N 245.171 -0.336 0 1 BBAF O=C(O)[C@@H]1C[C@H](OS(=O)(=O)O)CCN1 14506092 QYYTWKBQFWCKMW-UHNVWZDZSA-N 225.222 -0.989 0 1 BBAF O=c1ccn([C@@H]2C=C[C@@]3(CO)C[C@@H]23)c(=O)[nH]1 72171044 OBYSYVYWSAPKBE-RNSXUZJQSA-N 220.228 -0.354 0 1 BBAF CCCCN1C[C@@H](CO)O[C@H](OC)[C@H](O)C1 72179441 BHTAHSAPKMHDLY-AXFHLTTASA-N 233.308 -0.187 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)[C@H]1O 253634212 QOXOGYINHIMTRG-ZXFLCMHBSA-N 249.274 -0.287 0 1 BBAF OC[C@H](O)C1=CC#C[C@H]2O[C@]23C=CC=C3C#C1 967829 VMDQGDOIIPCVIS-MJBXVCDLSA-N 226.231 -0.080 0 1 BBAF biogenic OC[C@H](O)[C@@H](O)c1nc2ccc(O)cc2[nH]1 586888587 IVRPZVQNZJHSIB-DTWKUNHWSA-N 224.216 -0.345 0 1 BBAF COc1cncc2nc([C@H](O)[C@H](O)CO)[nH]c12 586892200 UENFXZMICGIAEX-HZGVNTEJSA-N 239.231 -0.647 0 1 BBAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cncnc2[nH]1 587970493 INDBLQXGUKFVSX-FPFOFBBKSA-N 248.198 -0.148 0 1 BBAF CC(C)(C(=O)O)[C@@H](O)C(=O)NCCC(=O)O 1857652892 FRUDQCZGCJKMBM-LURJTMIESA-N 233.220 -0.951 0 1 BBAF CC(=O)O[C@@H]1C(=O)OC[C@H]1OC(C)=O 14777120 KEHCWZIUXGQZOB-RQJHMYQMSA-N 202.162 -0.593 0 1 BBAF Cc1oc([C@@H]2NC[C@H](O)[C@@H]2O)cc1C(=O)O 26573467 ADUVJHVZQGZMPK-XVYDVKMFSA-N 227.216 -0.348 0 1 BBAF Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 95562703 GKHAITNNYZPSAV-KKOKHZNYSA-N 240.255 -0.187 0 1 BBAF CC(C)OC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O 28012070 DHBGWXOAFRSYRC-BQBZGAKWSA-N 246.263 -0.755 0 1 BBAF C[C@@H](Cc1cccc(B(O)O)c1)C(=O)O 203934399 OUUBEXZPWXLDCE-ZETCQYMHSA-N 208.022 -0.370 0 1 BBAF CO[C@@H]1C[C@@H](O)C(=O)N1[C@H]1OCC=C1C 238767244 WEIIIOYFFMOYSL-MRTMQBJTSA-N 213.233 -0.145 0 1 BBAF CC(C)C(NC(=O)[C@H](N)CC(=O)O)=C(O)O 69486581 OHHQGEMKCOQTTN-RXMQYKEDSA-N 232.236 -0.154 0 1 BBAF endogenous,in-vitro O=C(O)CCC(=O)CC(=O)CC(=O)O 90624662 OMFWHSRZHVVVAL-UHFFFAOYSA-N 202.162 -0.146 0 1 BBAF in-vitro Cc1nnc([C@H](O)[C@@H]2CC[C@H](O)[C@@H](O)C2)[nH]1 299849065 ZVFMZYXJJWMZLO-RYPBNFRJSA-N 227.264 -0.332 0 1 BBAF CCOC(=O)C(C(=O)OCC)S(C)(=O)=O 1631787 JMCQBFCJYBBIQL-UHFFFAOYSA-N 238.261 -0.474 0 1 BBAF O=c1ccn([C@H]2C[C@H]3CCCN3O2)c(=O)[nH]1 28333586 PIWWCVROIXFPNO-VXNVDRBHSA-N 223.232 -0.165 0 1 BBAF C[C@H]1C(=O)CO[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O 238736196 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2356703361 YZLNVDIAWBBPRX-AGHCMANISA-N 232.276 -0.179 0 1 BBAF C/C=C/C=C/[C@H](O)[C@]1(O)C(=O)OC[C@@H]1CO 15044202 DJRFNTBRRNZMSP-FQPSLZRDSA-N 228.244 -0.624 0 1 BBAF CC(=O)[C@H]1Nc2c(nc(N)[nH]c2=O)NC1(C)C 53206522 IJDRBOHIJICVBF-ZCFIWIBFSA-N 237.263 -0.074 0 1 BBAF CC1CCN([C@@H]2[C@H](CN)O[C@@H](CO)[C@@H]2O)CC1 2356289647 UFJYWXGQJJEDCO-YFKTTZPYSA-N 244.335 -0.834 0 1 BBAF C[C@@H]1O[C@H](OCCC(=O)O)[C@H](O)C[C@@H]1O 2356440821 RYYMJVGKZLQYPG-LKHWLPBLSA-N 220.221 -0.666 0 1 BBAF CO[C@H](CO)[C@@H]1C(=O)O[C@H](C=C(C)C)[C@@H]1O 2356744582 TWAHWPCNNRTMPM-IMSYWVGJSA-N 230.260 -0.138 0 1 BBAF CNC1=N[C@H]2[C@H](C[C@H](C(F)F)[C@@H](O)[C@@H]2O)O1 149055610 RQTFWHJROXPPDQ-YPPKRKOXSA-N 236.218 -0.664 0 1 BBAF NC(=O)CC[C@H](N)C(=O)N1CCCC1=C(O)O 69486767 VEQYQVNSEWPRGD-LURJTMIESA-N 243.263 -0.513 0 1 BBAF endogenous,in-vitro CO[P@@](=O)(O)C1=NN[C@](C)(C(=O)O)C1 169336169 NTOYBTWLLJBGCN-LURJTMIESA-N 222.137 -0.032 0 1 BBAF NCCOCc1nc2cc(N)ncc2[nH]1 587245795 FGJHTWAXYTVDPP-UHFFFAOYSA-N 207.237 0.015 0 1 BBAF CC=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@@H](O)[C@@H]1O 2356742245 DXUWKSUWEMSKDA-HSLWUYEYSA-N 226.228 -0.118 0 1 BBAF COCCn1c(=O)cnc2cnc(N(C)C)nc21 4238749 IADQCBVOKFJMQK-UHFFFAOYSA-N 249.274 -0.101 0 1 BBAF COCCc1n[n+]([O-])c2ccccc2[n+]1[O-] 4393124 YUQABXKDXVGEBK-UHFFFAOYSA-N 221.216 -0.310 0 1 BBAF C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C=C[C@@H]1O 5892038 NWZIPIYYQCCAGD-APQOSEDMSA-N 242.206 -0.490 0 1 BBAF C[C@]1(CO)C[C@@]1(F)n1ccc(=O)[nH]c1=O 28707923 PYVCOLQXDJKOFO-RKDXNWHRSA-N 214.196 -0.439 0 1 BBAF NC(=O)c1noc([C@@H]2CN3CCC2CC3)n1 40466184 TVNSJVDDXTWOED-SSDOTTSWSA-N 222.248 -0.022 0 1 BBAF CCOC(=O)N[C@@H]1[C@H]2CC(=O)[C@@H](O2)[C@@H]1OC 102979877 IRWGJTXPSLHVCV-FNCVBFRFSA-N 229.232 -0.144 0 1 BBAF C[C@]1(CO)OC[C@@H](n2ccc(N)nc2=O)O1 6491137 GNWOMQNBBAUDDG-CBAPKCEASA-N 227.220 -0.921 0 1 BBAF COCCNC(=O)[C@@]1(C)C=CCN1C(C)=O 7992739 KAXMEWCQKFVLDV-LLVKDONJSA-N 226.276 -0.074 0 1 BBAF C[C@H](O)C(=O)n1cnc2c(O)ncnc21 169324923 XEKQEABOXANAAC-BYPYZUCNSA-N 208.177 -0.447 0 1 BBAF O=C(N[C@H]1CN[C@H]2CCCO[C@H]21)c1cnccn1 299842712 JCXFDYFMDUOKRV-ATZCPNFKSA-N 248.286 -0.274 0 1 BBAF CN(C)[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@@H]1O 2356294992 FFAIUNMBPLNUQS-NZFPMDFQSA-N 239.275 -0.530 0 1 BBAF O=c1[nH]cnc2c(COCCO)c[nH]c12 18202372 CWOXLHVCMIKVSP-UHFFFAOYSA-N 209.205 -0.240 0 1 BBAF C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 169366681 WWXGAYAYPQEAGA-HIORRCEOSA-N 249.274 -0.289 0 1 BBAF CC(C)NC(=O)NC[C@@H]1OC[C@@H](N(C)C)[C@H]1O 2356740574 STMMDDMZSVEHLW-KXUCPTDWSA-N 245.323 -0.616 0 1 BBAF O=C(O)CC[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O 59065432 ZINWPIUEIVPAIN-RFZPGFLSSA-N 248.187 -0.273 0 1 BBAF in-vitro Cc1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2n1 586887286 DYKKXZLNONYFSP-JGVFFNPUSA-N 223.232 -0.347 0 1 BBAF CO[C@H]1[C@@H](OC)[C@@H](OC)[C@@H](C(C)=O)O[C@H]1O 2356665651 BAHAJIGCTUWZNK-SQQIUAQRSA-N 234.248 -0.662 0 1 BBAF CC(=O)N[C@H](CCC(O)=CNN)C(=O)O 2356813805 BURDLUNLXXGEKV-SSDOTTSWSA-N 217.225 -0.781 0 1 BBAF CC1(C)OC[C@@H](Cn2ccc(=O)[nH]c2=O)O1 105355 ISTPPPFJMHAFCB-SSDOTTSWSA-N 226.232 -0.312 0 1 BBAF O=C1N[C@H](C(=O)NCCO[N+](=O)[O-])CS1 3782370 WSPFZJVPRYXFFX-BYPYZUCNSA-N 235.221 -0.864 0 1 BBAF COC(=O)[C@@H]1[C@H](O)O[C@H]2OC[C@@]3(O)C=C[C@@H]1[C@@H]23 238767794 QEGAWOPOQXLXMR-GRIYLLGSSA-N 242.227 -0.986 0 1 BBAF CC[C@]1(CO)CO[C@H](CC(=O)O)CN1 19065 YADOKCLZAIDRMN-APPZFPTMSA-N 203.238 -0.409 0 1 BBAF CCCC(=O)OCCNC(=O)[C@H](N)CC(=O)O 27652220 CJJJORNJONBWQV-SSDOTTSWSA-N 246.263 -0.752 0 1 BBAF N=c1[nH]ccc2c1ncn2C1=CC[C@@H](O)[C@H]1O 1857585232 CMQALVPOCSESCM-SCZZXKLOSA-N 232.243 -0.190 0 1 BBAF Nc1nc2c(ncn2C[C@H]2C[C@H]2CO)c(=O)[nH]1 6585515 YHAFOJGTKMTKHW-RITPCOANSA-N 235.247 -0.670 0 1 BBAF CC1[C@H](O)CC([C@](C)(O)CO)C[C@H]1O 86034456 NKYSPMJOKCOMFJ-HZUXAKDWSA-N 204.266 -0.502 0 1 BBAF endogenous,in-man [O-][n+]1nc(N2CCOCC2)[n+]([O-])c2ccccc21 150609993 YSKWSQUODITJEZ-UHFFFAOYSA-N 248.242 -0.662 0 1 BBAF N=c1nc(O)c(-c2nc3c[nH]c(=N)[nH]c-3n2)c[nH]1 587253579 MMNXPRWYHAUZGR-UHFFFAOYSA-N 244.218 -0.708 0 1 BBAF C[C@H](O)[C@@H]1O[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]12 17175435 ICBGDXBFVVCSND-QYYLWSOASA-N 204.222 -0.396 0 1 BBAF Cc1oc([C@H]2NC[C@H](O)[C@@H]2O)cc1CO 26573958 XVJUIKJDTLWLBB-SFGNSQDASA-N 213.233 -0.554 0 1 BBAF CC(=O)OCON[N+](=O)N1CCCC1 377823691 FHCVPTCCNLWYKV-UHFFFAOYSA-N 204.206 -0.267 0 1 BBAF CN1C(=O)CO[C@@H]2CN(c3ncccn3)C[C@@H]21 2356286358 NFKUDTNIOXUKAT-DTWKUNHWSA-N 234.259 -0.478 0 1 BBAF CC1=CO[C@H](O)[C@@H]2[C@](C)(O)C[C@H](O)[C@]12O 2356456156 SXKIILGVHGTQEZ-SQXHDICFSA-N 216.233 -0.898 0 1 BBAF N[C@@H](CCSC[C@@H]1CC[C@@H](O)N1)C(=O)O 72112090 UBWRKOUESBWEQD-BIIVOSGPSA-N 234.321 -0.408 0 1 BBAF Cc1cc([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)oc1=O 85921924 SSYLEBHWEXFXCE-VGMNWLOBSA-N 242.227 -0.163 0 1 BBAF C[C@H](Cc1cc(B(O)O)ccc1Cl)NC=O 208608046 WMMMGAZZVVYUEW-SSDOTTSWSA-N 241.483 -0.303 0 1 BBAF NS(=O)(=O)c1ncn(Cc2ccccc2)n1 51649 BVWNJHNVBZSASY-UHFFFAOYSA-N 238.272 -0.026 0 1 BBAF COc1nc(N(C)C)nc2c1n(C)c(=O)n2C 34483428 MPGHGLUUCKNQEJ-UHFFFAOYSA-N 237.263 -0.258 0 1 BBAF NC1=NC=N[C@H]2[C@H]1N=CN2[C@H]1CCCC[C@H]1CO 49772057 FRWLHHQDOBSIMX-QFOLPQNPSA-N 249.318 -0.025 0 1 BBAF CO[C@@H]1COCCN(C(=O)c2cnccn2)C1 2356302266 QAURKFVUSRZPHI-VIFPVBQESA-N 237.259 -0.036 0 1 BBAF C[C@]1(CO)OC[C@H](n2cc(F)c(N)nc2=O)O1 6491124 PDQIPKFCNQMZNL-MUWHJKNJSA-N 245.210 -0.782 0 1 BBAF C/C(=C\CC[C@](C)(O)[C@@H](O)CO)CO 15120791 WLZNCAXWAFHRLP-DQRKKKBRSA-N 204.266 -0.191 0 1 BBAF endogenous,in-man CS(=O)(=O)Nc1ccc2c(c1)=NC(=O)N=2 208041177 CZIWRMAYKAVMIW-UHFFFAOYSA-N 225.229 -0.569 0 1 BBAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](N)[C@@H]2O)n1 2356297333 RQUXEYNCUAJZCE-UVOCVTCTSA-N 239.275 -0.516 0 1 BBAF CC(=O)NCCCN(CCCN)CCCCN 2356328458 VHDZPLZYVXVOLF-UHFFFAOYSA-N 244.383 -0.098 0 1 BBAF CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](C)[C@H]1O 2356455247 LSTQDNWBMPFORC-XDQCBXAXSA-N 206.238 -0.902 0 1 BBAF C[C@H](O)[C@@H](O)[C@H]1CNc2ncnc(O)c2N1 16343292 XHZMOKNFPZDZBZ-HBPOCXIASA-N 226.236 -0.870 0 1 BBAF in-vitro,metabolite Nc1nonc1-c1ccc2c(O)nc(O)nc2n1 587556777 ZXWUSMJSTOPUTQ-UHFFFAOYSA-N 246.186 0.068 0 1 BBAF CC(=O)O[C@H](C)[C@@H]1O[C@@H]2CC(=O)O[C@H]2[C@H]1O 2356601465 WUHFOIPFQKEGNR-VYQBMIPSSA-N 230.216 -0.618 0 1 BBAF C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C=C[C@@H]1O 5892035 NWZIPIYYQCCAGD-MHSYXAOVSA-N 242.206 -0.490 0 1 BBAF C[C@]1(CO)C[C@]1(F)n1ccc(=O)[nH]c1=O 28707898 PYVCOLQXDJKOFO-BDAKNGLRSA-N 214.196 -0.439 0 1 BBAF CO[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](F)[C@@H]1O 27763360 MXBRZMDOXKAGTO-FSIIMWSLSA-N 246.127 -0.834 0 1 BBAF CC(=O)N1N[C@@H](C)N(C(C)=O)N[C@@H]1C 40505160 AJNKAYNNVNLIDB-OLQVQODUSA-N 200.242 -0.602 0 1 BBAF C[C@@H](O)[C@@H](N)C(=O)N1CCCC1=C(O)O 69488105 GYAMKBWRWUYVEQ-IYSWYEEDSA-N 216.237 -0.398 0 1 BBAF endogenous,in-vitro CCCC(=O)CS(=O)(=O)N[C@H]1CCOC1=O 223545667 YKKDMAGMJTYQSG-QMMMGPOBSA-N 249.288 -0.410 0 1 BBAF COC[C@H](O)[C@@H]1OC(=O)N[C@@H](OC)[C@@H]1OC 2356627791 WLNLDYRAUQYSEI-HSNKUXOKSA-N 235.236 -0.910 0 1 BBAF CCCC(=O)[C@H]1C(=O)O[C@H](CC(=O)O)C1=O 2356673696 MPXOMANTPIHYGU-HTRCEHHLSA-N 228.200 -0.059 0 1 BBAF C[C@@H]1CC[C@@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O 13110989 QFIGEICYFVBHEQ-MVCUBJFGSA-N 232.276 -0.225 0 3 BBAF O=c1nc(NO)ccn1[C@@H]1C[C@@H](F)[C@H](CO)O1 11703 ZVAQUCFETNYFQI-CHKWXVPMSA-N 245.210 -0.338 0 1 BBAF N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2CC1(F)F 13835678 BYEDBNFXHDLGBU-NHDVCMSYSA-N 221.159 -0.246 0 1 BBAF N#Cc1ccc2c(c1)O[C@H](O)C(=O)N2O 217796765 IJQYYKNOJHMZAG-VIFPVBQESA-N 206.157 -0.009 0 1 BBAF Cc1ncc(Cn2nnc(N)n2)c(CO)c1O 28380237 JKBVBLUWYWQIFY-UHFFFAOYSA-N 236.235 -0.795 0 1 BBAF N=c1[nH]cc2nc(-c3ncc(N)cn3)nc-2[nH]1 587252935 UMMZARVODFAHOU-UHFFFAOYSA-N 228.219 -0.244 0 1 BBAF COCc1nc(N2CCN(C)CC2)[nH]c(=N)n1 1857584878 VPISCWAZKVMMFT-UHFFFAOYSA-N 238.295 -0.818 0 1 BBAF CC(=O)N[C@H]1[C@@H](CO)O[C@@H]2OC(C)(C)O[C@H]12 1653593 NGDMCQAAEDAQDO-BZNPZCIMSA-N 231.248 -0.640 0 1 BBAF CC(=O)N(CO)[C@@H](Cc1ccccc1)C(N)=O 27881177 CVTWYYJUEVTWNP-NSHDSACASA-N 236.271 -0.119 0 1 BBAF O=C(O)[C@@H]1[C@@H]2O[C@H](C[C@H]2C(=O)O)[C@@H]1C(=O)O 253693090 VILUPVHBJMWDJU-RWOPYEJCSA-N 230.172 -0.740 0 1 BBAF O=C(O)C[C@@H](O)Cc1nc2cnncc2[nH]1 586890258 NOPUALDGVXBOTC-YFKPBYRVSA-N 222.204 -0.269 0 1 BBAF Oc1nncc2nc(CC3OCCO3)[nH]c12 586908704 QKFPBFXEJRXKDA-UHFFFAOYSA-N 222.204 -0.026 0 1 BBAF O=C(O)[C@H]1[C@H](c2nc3cncnc3[nH]2)[C@H]1C(=O)O 587970494 INDBLQXGUKFVSX-STNDOWJSSA-N 248.198 -0.148 0 1 BBAF CCC[C@@H]1C(=O)N(C)[C@@H]2N(C)C=NN2C1=O 28769428 CEEYUARWHNPXSD-XCBNKYQSSA-N 224.264 -0.124 0 1 BBAF O=C1CSC=CN1[C@H]1C[C@H](O)[C@@H](CO)O1 95563955 UACVIODDUVIETP-LKEWCRSYSA-N 231.273 -0.499 0 1 BBAF COCC(=O)Cc1nc2c(O)nc(N)nc2[nH]1 587562992 KSVZIHILTQATKT-UHFFFAOYSA-N 237.219 -0.601 0 1 BBAF NC(=O)[C@@H](N)C[C@H]1C(=O)Nc2ccccc21 1857765324 KQVOPWFRDIOOKG-SFYZADRCSA-N 219.244 -0.075 0 1 BBAF Nc1ncc2ncn(C[C@]3(CO)C[C@@H]3CO)c2n1 28756936 GZPZBYMEGXLQEN-HQJQHLMTSA-N 249.274 -0.601 0 1 BBAF CCCCO[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O 40981122 OVUSKEVXRYAFNE-LURQLKTLSA-N 206.238 -0.758 0 1 BBAF CO[C@@H]1C=C(CO)[C@@]2(CO)OC(=O)C[C@@H]12 95909893 UWKMXHXTUOGMMZ-QXFUBDJGSA-N 214.217 -0.772 0 1 BBAF biogenic,in-vitro CCNCCNCCn1cnc2c(N)ncnc21 299833385 KTOSYRAWUYCREC-UHFFFAOYSA-N 249.322 -0.392 0 1 BBAF O=C(O)COCc1nc2cnncc2[nH]1 587562988 KRLKYXXTWKHHLW-UHFFFAOYSA-N 208.177 -0.046 0 1 BBAF O=C(O)[C@@H]1C[C@@]2(C(=O)O)C=C[C@@H]3[C@@H](C2)[N@]13 1857743984 XOTORTKXIXYKNQ-ARLZRJTCSA-N 209.201 -0.073 0 1 BBAF C[C@@H]1CC[C@@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O 15962575 QFIGEICYFVBHEQ-KAMPLNKDSA-N 232.276 -0.225 0 3 BBAF CNCCCN1CCN(CCCNC)CC1 22938102 XEYBEDVKLFEZGW-UHFFFAOYSA-N 228.384 -0.177 0 1 BBAF CC(C)(C[C@H](N)C(=O)O)C(=O)[C@@H]1C[C@@H](O)CN1 2356464417 IQJNNRJVMZAVJZ-CSMHCCOUSA-N 244.291 -0.894 0 1 BBAF CO[C@H]1O[C@@H](C(=O)O)[C@@H]2OC(C)(C)O[C@@H]12 14687215 BTFKDZSYIKUCGF-FJDLHZNMSA-N 218.205 -0.038 0 1 BBAF C=CC(=O)OC[C@H](C)NC(=O)[C@H](N)CC(=O)O 27656750 UTIYGQPPPLURRH-NKWVEPMBSA-N 244.247 -0.978 0 1 BBAF CC(C)C(NC(=O)[C@H](N)CO)=C(O)O 69487961 BYXUBZRFEMDULL-RXMQYKEDSA-N 204.226 -0.637 0 1 BBAF endogenous,in-vitro CO[C@@H]1C(=O)O[C@H]([C@H](O)/C=C/C(C)C)[C@@H]1O 82047400 BHBCJEWOTYVESN-PVBSCVANSA-N 230.260 -0.139 0 1 BBAF O=C(O)[C@@H](O)[C@H](O)c1nc2cnccc2[nH]1 586890317 OETOBKJYQQYWNE-BQBZGAKWSA-N 223.188 -0.563 0 1 BBAF CCCCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O 2356621225 SMKNLYABELUZSL-SQQIUAQRSA-N 220.265 -0.369 0 1 BBAF Cc1cn(CC2=NCC(C)(C)N2)c(=O)[nH]c1=O 1860147 KHPVCSKZNXNVEH-UHFFFAOYSA-N 236.275 -0.375 0 1 BBAF CC(=O)Nc1nc(O)c2nc(C(=O)O)cnc2n1 14419833 VPYKAYOFCOQVDQ-UHFFFAOYSA-N 249.186 -0.218 0 1 BBAF O=c1[nH]c(N2CCC2)c(Cl)c(=O)[nH]1 14972672 MBCQKJMWRCITLU-UHFFFAOYSA-N 201.613 -0.073 0 1 BBAF Cn1ncc2c1N/C(=C\CC(=O)O)NC2=O 957981204 SCRLYKURNGDXMA-QHHAFSJGSA-N 222.204 -0.109 0 1 BBAF NC[C@H]1OB(O)c2c3c(cc(Cl)c21)OCO3 1772614498 GIMJOCYHILCQKD-ZCFIWIBFSA-N 241.439 -0.214 0 1 BBAF CCOC(=O)[C@@H]1CC(=O)[C@@H](C(=O)OCC)C1=O 2356682805 VFQSEABEIKTRLA-HTRCEHHLSA-N 242.227 -0.113 0 1 BBAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C[C@@H]2F)cc1F 6524070 UBORYGFEGAKOOC-ZVQZEWSASA-N 248.185 -0.706 0 1 BBAF Nc1c(N[C@H]2C=C[C@@H](CO)C2)c(=O)c1=O 200029195 HIAGPVAGEARKQA-RITPCOANSA-N 208.217 -0.786 0 1 BBAF CO[C@H]1[C@@H]2CO[C@@H](O2)[C@H](OC)[C@@H]1OC 4143695 ZZSLTIGBKYUBSG-ABXGFROZSA-N 204.222 -0.214 0 1 BBAF O=c1ccn([C@H]2O[C@@H](CO)C[C@@H]2F)c(=O)[nH]1 5808257 YTLACGJEZOUGQP-CHKWXVPMSA-N 230.195 -0.846 0 1 BBAF CCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 28394607 CNCWFVJLRHKDJX-OOCWMUITSA-N 247.335 -0.628 0 1 BBAF C[C@H]1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 84759360 FCUSOPITTQRRBY-ACLDMZEESA-N 226.232 -0.548 0 1 BBAF O=C(O)c1cccc([C@@H](O)P(=O)(O)O)n1 584905155 BMLFSBIYIPWZDN-ZETCQYMHSA-N 233.116 -0.052 0 1 BBAF in-vitro Nc1nc(N)c2nnn([C@H]3C=C[C@H](CO)C3)c2n1 13215131 LLFPEISXMFXSKQ-WDSKDSINSA-N 247.262 -0.505 0 1 BBAF Nc1ccn(CC[C@H](O)CCCO)c(=O)n1 26501146 UVNPHJPMIVJIRR-MRVPVSSYSA-N 227.264 -0.651 0 1 BBAF CN1CCc2c([n+]([O-])c3ccccc3[n+]2[O-])C1=O 100988886 GHUKFPMNUNZKKJ-UHFFFAOYSA-N 245.238 -0.265 0 1 BBAF CC(=O)N(CO)[C@H](Cc1ccccc1)C(N)=O 27881184 CVTWYYJUEVTWNP-LLVKDONJSA-N 236.271 -0.119 0 1 BBAF COC(=O)c1cc([C@@H]2NC[C@@H](O)[C@H]2O)oc1C 36351281 PWMHDFWOBAXQDM-FKTZTGRPSA-N 241.243 -0.259 0 1 BBAF CCOC(=O)/C=C\NC(=O)[C@H](O)C(C)(C)CO 220160415 UODYIAANLFXPCH-UDIARPCQSA-N 245.275 -0.441 0 1 BBAF C[C@H](O)[C@@H]1O[C@H](O)[C@@H]2OC(C)(C)O[C@@H]12 252610528 ICBGDXBFVVCSND-ZXVYDBTHSA-N 204.222 -0.396 0 1 BBAF Nc1nccc2nc(COCC(=O)O)[nH]c12 587562920 JJPNBYOKHQQPJY-UHFFFAOYSA-N 222.204 0.141 0 1 BBAF OC[C@@H]1O[C@@H](Sc2ncccn2)[C@H](O)[C@H]1O 28705235 LUWAWPHKISSGQK-HSNKUXOKSA-N 244.272 -0.992 0 1 BBAF COC(=O)[C@@H]1[C@H]2CCCN2O[C@]1(C)CO 263598714 IEGITOVAHPUMQE-KHQFGBGNSA-N 215.249 -0.064 0 1 BBAF Cc1cnc2[nH]c([C@@H](O)[C@@H](O)C(=O)O)nc2c1 586886624 FSZFJKDCWGIITQ-NKWVEPMBSA-N 237.215 -0.255 0 1 BBAF N=C1NC(=O)C(=C2CCNC(=O)c3[nH]ccc32)N1 2356624673 JYRJOQGKGMHTOO-UHFFFAOYSA-N 245.242 -0.487 0 1 BBAF COC(=O)[C@H](CO)[C@@H]1C(CO)=C(C)C[C@H]1O 1857616673 GELIXBBRVFNMOP-BBBLOLIVSA-N 230.260 -0.543 0 1 BBAF O=CNCCNC[C@@H](O)COc1ccccc1 28260724 SEACZQLMSXGARM-LLVKDONJSA-N 238.287 -0.238 0 1 BBAF COC(=O)CN1CCCC[C@H](NC=O)C1=O 29312691 KAELVGKUCRQBDV-QMMMGPOBSA-N 228.248 -0.714 0 1 BBAF O=C1NC(=O)C(C(=O)c2ccccc2)C(=O)N1 103238334 SCNVVYSDQBAFDE-UHFFFAOYSA-N 232.195 -0.149 0 1 BBAF OC[C@@H](O)[C@@H](O)c1nc2cc(F)cnc2[nH]1 586893653 YRVFMSUSYRUTOI-RNFRBKRXSA-N 227.195 -0.516 0 1 BBAF COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H](C)OC(=O)C[C@@H]12 6175841 COZKAJSKOQAWLF-JUQFDLSGSA-N 242.227 -0.040 0 1 BBAF biogenic C[C@@]1(CO)OC[C@H](n2ccc(N)nc2=O)O1 6499816 GNWOMQNBBAUDDG-VXNVDRBHSA-N 227.220 -0.921 0 1 BBAF Nc1nc(N)c2nnn([C@H]3CC[C@@H](CO)C3)c2n1 13215122 XVVDNPNNTOBKDF-RITPCOANSA-N 249.278 -0.281 0 1 BBAF CC[C@H](C)[C@H](N)C(=O)NC(CO)=C(O)O 100387168 RZSKOTMHPGLDQY-FSPLSTOPSA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro CCCN1CCC2(CC1)NC(CO)(CO)CO2 214836 RLQMJJFKXOXZRT-UHFFFAOYSA-N 244.335 -0.468 0 3 BBAF CN(C)c1nc2n(CCO)ccnc-2c(=O)n1 1857662 FZVSUCBRXCBSSM-UHFFFAOYSA-N 235.247 -0.804 0 1 BBAF CCOC(=O)[C@@]1(C)C[C@@H](O)C(=O)N1C 5823205 AZBHNAFMWGXTMQ-HZGVNTEJSA-N 201.222 -0.469 0 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NC1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1CCCC[C@H]1CO 49772059 FRWLHHQDOBSIMX-GMOBBJLQSA-N 249.318 -0.025 0 1 BBAF Cc1cncc2nc([C@H](O)[C@H](O)CO)[nH]c12 586888605 IZKBLCZPDZYHMQ-VXNVDRBHSA-N 223.232 -0.347 0 1 BBAF OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCO2)O1 15962551 RYIXOZJNEIBLAM-QCLAVDOMSA-N 218.249 -0.614 0 3 BBAF O=C1N[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2N1 17196536 VUIKKDVSYAKXAD-DTORHVGOSA-N 245.238 -0.395 0 1 BBAF O=C(O)CCC(=O)NC(CC(=O)O)=C(O)O 69488792 SKAZSAFHXUIAQY-UHFFFAOYSA-N 233.176 -0.273 0 1 BBAF endogenous,in-vitro CC(C)[C@H](N)C(=O)NC(=C(O)O)[C@H](C)O 100388880 LJRUHLUCBWHPHN-WDSKDSINSA-N 218.253 -0.248 0 1 BBAF endogenous,in-vitro CC[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@]2(C)[C@@]1(C)O 2356504333 MZAWEUBNWUGAAB-UPLHKLGHSA-N 232.276 -0.369 0 1 BBAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@H](N)CO[C@@H]12 2356863798 USYHVQJLLZIPKM-XUTVFYLZSA-N 216.237 -0.774 0 1 BBAF C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@H]1O 26389012 XKBSNQZIXJSHIG-CCXZUQQUSA-N 230.195 -0.847 0 1 BBAF OC[C@H](O)[C@@H](O)c1nc2ccc(Cl)nc2[nH]1 586891905 RGKACNDDELQMRD-CAHLUQPWSA-N 243.650 -0.002 0 1 BBAF CO[C@H](C)[C@H](O)[C@@H](O)[C@H]1C=C(C)C(=O)O1 2356549541 FUNQMDCXBHDBED-HXFLIBJXSA-N 216.233 -0.385 0 1 BBAF CCOC(=O)[C@@]1(C)C[C@H](O)C(=O)N1C 5823204 AZBHNAFMWGXTMQ-IMTBSYHQSA-N 201.222 -0.469 0 1 BBAF N[C@H]1C=CN(/C=C2/C[C@]2(F)CO)C(=O)N1 40914247 QHWGCYGCPDIKQZ-IRPOGJLYSA-N 213.212 -0.202 0 1 BBAF C[C@@H](O)C(NC(=O)[C@H](N)CCCCN)=C(O)O 100387510 WXXHTXXVTKIBEA-RNFRBKRXSA-N 247.295 -0.775 0 1 BBAF endogenous,in-vitro CN1CCC(N2C[C@@H]3NC(=O)CO[C@H]3C2)CC1 2356286196 ZPYNIAVTLDDEME-QWRGUYRKSA-N 239.319 -0.720 0 1 BBAF CC[C@H](O)[C@@H]1C[C@@H](O)[C@@H](O)C=CC=CC(=O)O1 2356327518 CCFGKQCUMWRNLA-MMWGEVLESA-N 242.271 -0.093 0 1 BBAF C[S@](=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O 2356693664 NCZRNQKQWDIBGG-UFIJUMAVSA-N 244.316 -0.756 0 1 BBAF CC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O 72178764 HPHCHBVVCGFPNC-XHNCKOQMSA-N 226.276 -0.160 0 1 BBAF in-vitro CS(=O)(=O)/C=C\c1nc2c[nH]c(=N)[nH]c-2n1 586926250 MOQNIIUXWHYWGH-IHWYPQMZSA-N 239.260 -0.268 0 1 BBAF CCOc1noc(C(=O)O)c1C[C@H](N)C(=O)O 1488495 SASIKKFHZDUYDD-YFKPBYRVSA-N 244.203 -0.274 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1CN[C@@H](CO)C1 26667870 LIMGOFPYHUEMJW-RQJHMYQMSA-N 234.263 -0.696 0 1 BBAF Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1 38346246 DTZKWWOYTUJCTB-CMPLNLGQSA-N 249.362 -0.349 0 1 BBAF C[C@]1(n2ccc(N)nc2=O)CS[C@@H](CO)O1 25996722 RLBZPHGEQPJSBX-IONNQARKSA-N 243.288 -0.420 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2ccc(O)cc2[nH]1 586888586 IVRPZVQNZJHSIB-BDAKNGLRSA-N 224.216 -0.345 0 1 BBAF N=c1[nH]cc2nc(CC3OCCO3)nc-2[nH]1 586907264 FIVKKGHWJPOKHX-UHFFFAOYSA-N 221.220 -0.368 0 1 BBAF CO[C@@H]1OC(=O)[C@H]2[C@H]3C[C@@H](O)[C@@]2(C)OC[C@H]31 2356529617 NGJFTIGDSFYTPY-RIKDXOPUSA-N 228.244 -0.082 0 1 BBAF C[C@]1(CO)OC[C@H](n2ccc(N)nc2=O)O1 6491126 GNWOMQNBBAUDDG-APPZFPTMSA-N 227.220 -0.921 0 1 BBAF COC(=O)C(=O)N[C@H](CC(C)C)C(=O)OC 26640011 CWKLZJLKXISRCM-SSDOTTSWSA-N 231.248 -0.137 0 1 BBAF Cc1cn([C@H]2C[C@H](N)[C@@H](CO)C2)c(=O)[nH]c1=O 27548177 TZIYRKWJUGUSFL-HLTSFMKQSA-N 239.275 -0.884 0 1 BBAF CC[C@@H]1C(=O)N2C=CC=NC2=[N+](C)C1=O 28264403 WXTYVULXFCSMGM-ZETCQYMHSA-N 206.225 -0.022 0 1 BBAF Nc1ncnc2c1ncn2C/C(=C\CO)CO 28756288 KVMSERQDCOGKPC-LREOWRDNSA-N 235.247 -0.681 0 1 BBAF CO[C@H]1[C@H](O)[C@@]2(O)CO[C@H]3OCC[C@@H]1[C@H]32 2356541849 OKLIAPLLOUMEOG-DAORTFEHSA-N 216.233 -0.884 0 1 BBAF CNC(=S)NCCn1nc(C)ccc1=O 27213413 WRGQWADKCCXWIB-UHFFFAOYSA-N 226.305 -0.354 0 1 BBAF COc1cccc2c1[C@@](O)(CC(N)=O)C(=O)N2 84710065 HLXNCVPODNZUQU-NSHDSACASA-N 236.227 -0.290 0 1 BBAF C/C=C\[C@@H]1O[C@H]2[C@H](C)OC(=O)[C@H]2[C@H](O)[C@H]1O 238766871 FSPSHRLHLBMPJA-XWHHERAFSA-N 228.244 -0.387 0 1 BBAF Cc1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2n1 586887134 HPBPEIPZDLTFID-RQJHMYQMSA-N 237.215 -0.255 0 1 BBAF CN(C)C(=O)Cc1nc2c(O)nc(O)nc2[nH]1 587197202 LUOYWJRGQLLLCC-UHFFFAOYSA-N 237.219 -0.605 0 1 BBAF C[C@H]1N[C@H]2C[C@@H](C)N[C@@H]3C[C@@H](C)N[C@@H](N1)[C@@H]23 2356410148 CJFOKWNHNZBRRU-IGCDUFEOSA-N 224.352 -0.032 0 1 BBAF O=S(=O)(O)[C@@H]1CC[C@H](O)[C@H]2NCCC[C@@H]21 299845296 MFTGCXGTFVLMTJ-XAVMHZPKSA-N 235.305 -0.234 0 1 BBAF N[C@H](NO)c1ccc2c(O)nc(O)nc2n1 587552638 BCKXRDRFWODTIO-RXMQYKEDSA-N 223.192 -0.628 0 1 BBAF CO[C@H]1C[C@H](C(=O)O)C[C@@H](OC)[C@@H]1O 2356464134 YUPTUNNQGRXCIO-ODANAHCNSA-N 204.222 -0.128 0 1 BBAF CO[C@@H]1C=C(CO)[C@@]2(CO)OC(=O)C[C@H]12 2356638187 UWKMXHXTUOGMMZ-NQMVMOMDSA-N 214.217 -0.772 0 1 BBAF O[C@H]1[C@H](O)C=C[C@H](NCc2ccccc2)[C@H]1O 38361466 KBEJCSPRYFMBJJ-LOWDOPEQSA-N 235.283 -0.203 0 1 BBAF CC(C)(O)C[C@H]1NC(=O)[C@@H]2CCCN2C1=O 2356743770 CDZHWGQKWPGOPO-SFYZADRCSA-N 226.276 -0.363 0 1 BBAF Cc1cc(O)cc(O)c1C(=O)OC[C@@H](O)CO 206209586 FUTKBYODICXHRE-QMMMGPOBSA-N 242.227 -0.084 0 1 BBAF CC1=CO[C@H](O)[C@H]2[C@@]1(O)[C@H](O)C[C@@]2(C)O 2356456155 SXKIILGVHGTQEZ-SPFKKGSWSA-N 216.233 -0.898 0 1 BBAF O=C1CO[C@H]2CN(Cc3ccccn3)C[C@@H]2N1 2356456470 FPSGNHXNKICLIM-QWRGUYRKSA-N 233.271 -0.219 0 1 BBAF CSc1cnc(=O)n([C@@H]2C[C@H](O)[C@H](O)O2)c1 36093399 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29339349 KNBFRFBGXNEJEH-RKDXNWHRSA-N 222.292 -0.289 0 1 BBAF Nc1ncnc2c1ncn2/C=C1\C[C@H]1[C@@H](O)CO 40423973 OQXYWTDDSQPSMF-NRQPMDLVSA-N 247.258 -0.378 0 1 BBAF COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O 201204326 GGZSQSUXBPYCHQ-RMAYHROUSA-N 244.243 -0.860 0 1 BBAF O=c1ccn([C@H]2S[C@@H](CO)C=C2F)c(=O)[nH]1 3584567 JPSWGILVBMOSJN-XRGYYRRGSA-N 244.247 -0.004 0 1 BBAF Cc1oc([C@H]2NC[C@@H](O)[C@@H]2O)cc1C(=O)O 26573464 ADUVJHVZQGZMPK-VDAHYXPESA-N 227.216 -0.348 0 1 BBAF CC(C)C(=O)OCCNC(=O)[C@H](N)CC(=O)O 27653801 ATHOXUKZOYIHEN-SSDOTTSWSA-N 246.263 -0.896 0 1 BBAF C[P@](=O)(O)N[C@@H](CC(=O)O)C(=O)O 58631951 GKKRPYJQMIDFSC-VKHMYHEASA-N 211.110 -0.681 0 1 BBAF in-vitro NCCCC[C@@H](N)C(=O)NC=C(O)O 100387427 RXIXLWUXKRSASE-ZCFIWIBFSA-N 203.242 -0.526 0 1 BBAF endogenous,in-vitro O=c1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2F)c(=O)[nH]1 6524826 ZACSMWVJEMXZMV-XVFCMESISA-N 248.185 -0.898 0 1 BBAF COC(=O)[C@H]1[C@@H](O)O[C@H]2OC[C@@]3(O)C=C[C@H]1[C@H]23 84154191 QEGAWOPOQXLXMR-IDMOWQKHSA-N 242.227 -0.986 0 1 BBAF biogenic,in-vitro COC(=O)/C=C/NC(=O)[C@@H](O)C(C)(C)CO 1857758732 UBHGRZXGLNTOPY-WTSVBCDHSA-N 231.248 -0.831 0 1 BBAF N[C@H](C(=O)O)[C@H]1NC(C(=O)O)=CCS1 103524494 ILCKCFSUIJSDAX-WHFBIAKZSA-N 218.234 -0.971 0 1 BBAF in-vitro CCOC(OCC)[PH](O)(O)CC(=O)CN 169713848 FFQXTBDQYWVFPO-UHFFFAOYSA-N 241.224 -0.565 0 1 BBAF CC[C@H](C)[C@@H]1NC(=O)[C@]2(O)CCCN2C1=O 2356714783 JQIOBJUVYWKCSU-DKCNOQQISA-N 226.276 -0.158 0 1 BBAF CC=C1C2=C[C@H](O)CN3C(=O)O[C@H]([C@H]1O)[C@H]23 2356744320 VVZZZOPRFXGZHF-BMECBNPTSA-N 223.228 -0.203 0 1 BBAF Nc1nc(=O)n([C@H]2O[C@H](CO)C[C@@H]2F)cc1F 26264694 PQIIAWFMYCQACX-YQJDLUKNSA-N 247.201 -0.418 0 1 BBAF CCN1c2nccnc2C(N)=NS1(=O)=O 27420904 APMZXOBQPIBLSY-UHFFFAOYSA-N 227.249 -0.733 0 1 BBAF CO[C@@H]1CC(C(=O)O)C[C@@H](OC)C1O 2356464133 YUPTUNNQGRXCIO-MIDKJMSJSA-N 204.222 -0.128 0 1 BBAF O=C(O)[C@H]1[C@H]2CC(=O)[C@H](C2=O)[C@H]1C(=O)O 71294725 HMRHDYJPOIFZBZ-JSTMLOLSSA-N 212.157 -0.824 0 1 BBAF 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220.188 -0.536 0 1 BBAF O=c1nc[nH]c2c1nnn2C[C@@H]1CC[C@H](CO)C1 28635952 GHPLCRDHDBNIGR-SFYZADRCSA-N 249.274 -0.077 0 1 BBAF CO[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](F)[C@H]1O 40719893 MXBRZMDOXKAGTO-KCDKBNATSA-N 246.127 -0.834 0 1 BBAF CCc1cn2c(nc1=O)O[C@H]1C[C@H]2O[C@@H]1CO 102407323 RDILGAAJEZLQLN-DJLDLDEBSA-N 238.243 -0.154 0 1 BBAF C[C@H](O)[C@@H]1O[C@H](O)[C@H]2OC(C)(C)O[C@H]12 105465014 ICBGDXBFVVCSND-RLMOJYMMSA-N 204.222 -0.396 0 1 BBAF O=C(O)[C@@H](O)[C@H](O)c1nc2cccnc2[nH]1 586893647 WFDKFWGDHDNKRR-WDSKDSINSA-N 223.188 -0.563 0 1 BBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](N)[C@@H]2O)c1 2356433073 WBUUDVYFFCWCLA-MBGOZMDMSA-N 225.248 -0.824 0 1 BBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](N)[C@@H]2O)c1 2356433075 WBUUDVYFFCWCLA-ZJDVBMNYSA-N 225.248 -0.824 0 1 BBAF O[C@H]1[C@H](O)C=C[C@H](NCCc2ccccc2)[C@H]1O 40538230 OPYUEAKJOLIWBT-DGAVXFQQSA-N 249.310 -0.160 0 1 BBAF C[C@H]1O[C@@H]2[C@@H](Oc3nc(N)c(F)c[n+]32)[C@@H]1O 169321432 BBJVBHOPRATFFL-YQHTUYAKSA-O 228.203 -0.870 0 1 BBAF CCCCN1CCN(C(=O)[C@@H](N)CN)CC1 220229396 OBVHMGGULUOMLT-JTQLQIEISA-N 228.340 -0.783 0 1 BBAF N[C@@H](c1nc2c(O)ncnc2[nH]1)C1COC1 587256547 IGENKMRCMYPYHJ-RXMQYKEDSA-N 221.220 -0.295 0 1 BBAF COC(=O)[C@H](N)C1=C(SC)NCN1C 2356810754 BBDNOLQQXLCTAE-RXMQYKEDSA-N 217.294 -0.489 0 1 BBAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)C(N)=O 1856482 VMETVXNVLXCEFC-RXMQYKEDSA-N 216.237 -0.046 0 1 BBAF endogenous,in-man O=c1ccn([C@H]2O[C@@H](CO)C[C@H]2F)c(=O)[nH]1 5808254 YTLACGJEZOUGQP-JKMUOGBPSA-N 230.195 -0.846 0 1 BBAF CNC1=N[C@H]2[C@H](C[C@H](CO)[C@@H](O)[C@H]2F)O1 148982831 LPXRFKZLGRHXMZ-IMFYSGRJSA-N 218.228 -0.960 0 1 BBAF CO[P@@](=O)(O)C1=NN[C@@](C)(C(=O)O)C1 169336168 NTOYBTWLLJBGCN-ZCFIWIBFSA-N 222.137 -0.032 0 1 BBAF O=C(O)CCc1cccc2c1B(O)OCC2 195351037 BRYYUEVBEMXGIR-UHFFFAOYSA-N 220.033 -0.036 0 1 BBAF C[C@@H](Cc1cc(B(O)O)ccc1Cl)NC=O 208608079 WMMMGAZZVVYUEW-ZETCQYMHSA-N 241.483 -0.303 0 1 BBAF Cc1cnc2[nH]c([C@H](O)[C@H](O)C(=O)O)nc2c1 586886626 FSZFJKDCWGIITQ-RQJHMYQMSA-N 237.215 -0.255 0 1 BBAF COC(=O)[C@@H](N)C1=C(SC)NCN1C 2356810755 BBDNOLQQXLCTAE-YFKPBYRVSA-N 217.294 -0.489 0 1 BBAF O=C1NNC(=O)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 13143714 FMWQXYFQESBBCT-WEHQQBAWSA-N 204.229 -0.168 0 1 BBAF CCOC(=O)[C@H]1C(=O)NC(N)=N[C@H]1C(C)C 169353554 OHDOBRVOYMCXBM-RQJHMYQMSA-N 227.264 -0.365 0 1 BBAF NC(=O)c1csc([C@@H]2O[C@H](CO)[C@H]2CO)n1 253697339 FIHYXNYWDSIAPK-QPPQHZFASA-N 244.272 -0.717 0 1 BBAF COC(=O)C=C1C=C[C@@H]2O[C@](C)(C(N)=O)O[C@@H]12 2356582122 CARRZAASGLNADG-ARENWVFISA-N 239.227 -0.359 0 1 BBAF CN(C)C1=N[C@H]2[C@H](O)[C@@H](O)[C@H](CO)C[C@H]2S1 144783481 RUEJCMKVYHPEOF-ABRLLLAPSA-N 246.332 -0.878 0 1 BBAF C[C@H]1C[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 169366685 WWXGAYAYPQEAGA-HMJBSVBGSA-N 249.274 -0.289 0 1 BBAF N[C@@H](C=CC(=O)O)CCC[C@@H](N)C(=O)O 2356447803 FTURRFKSEXSDAJ-RNFRBKRXSA-N 216.237 -0.463 0 1 BBAF COC(=O)C1=CNC(=O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C 6067022 DLTNCDMAPRTYIV-JWIUVKOKSA-N 225.244 -0.194 0 1 BBAF Nc1ncc2ncn(C[C@@]3(CO)C[C@H]3CO)c2n1 28756939 GZPZBYMEGXLQEN-WRWORJQWSA-N 249.274 -0.601 0 1 BBAF C[C@@]1(CP(=O)(O)O)C[C@@]1(N)C(=O)O 87722608 VKGBEJPFZRAXTN-NTSWFWBYSA-N 209.138 -0.644 0 1 BBAF O=C(O)C[C@@H](O)Cc1nc2c(O)ncnc2[nH]1 586892186 UCDHULSKYNORMO-BYPYZUCNSA-N 238.203 -0.563 0 1 BBAF OC[C@H](O)[C@H](O)c1nc2cnccc2[nH]1 586893810 ZYHMFDFWOBYDDN-YUMQZZPRSA-N 209.205 -0.656 0 1 BBAF CCC(=O)O[C@@H]1[C@H](O)[C@H]2C[C@@H](O)C[C@H]1N2C 2356331253 IDTJFYSTCXQPOP-NCZXBJOZSA-N 229.276 -0.494 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1C[C@H](CO)[C@H]1CO 29216378 PYJIWOQTJHPDAK-PRJMDXOYSA-N 249.274 -0.430 0 1 BBAF investigational CCCCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO 36338460 KRNOSIJCJVCXKU-YFKTTZPYSA-N 247.335 -0.674 0 1 BBAF CCCC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356648933 ULFWNUMJECHSBD-LOLPMWEVSA-N 220.265 -0.981 0 1 BBAF NN1C(=O)Nc2ccccc2[C@@]12NC(=O)NC2=O 13455816 YYQPNSRPIWZGMS-SNVBAGLBSA-N 247.214 -0.600 0 1 BBAF CC[C@@H](C(N)=O)N1C[C@@H](NC(=O)OC)CC1=O 13559067 RXUDAGJMGUCAAE-BQBZGAKWSA-N 243.263 -0.793 0 1 BBAF CSc1cnc(=O)n([C@H]2C[C@@H](O)[C@H](O)O2)c1 36093402 SYNUJBXAZLTOSR-BWZBUEFSSA-N 244.272 -0.437 0 1 BBAF C[C@H](C(N)=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 13144554 XBMDEDDVYZJNRU-XGQMLPDNSA-N 234.255 -0.333 0 1 BBAF NC(=O)NN=C1CC[C@H](O)C[C@@H]1CC(=O)O 3954585 GFUGHMNSMAXSJC-RITPCOANSA-N 229.236 -0.354 0 3 BBAF CCC(=O)SC[C@H](C(=O)O)[C@H](N)C(=O)O 26258487 OFAANKVYISRRKA-NJGYIYPDSA-N 235.261 -0.231 0 1 BBAF CC(C)[C@@H](N)C(=O)NC(CC(=O)O)=C(O)O 100388781 GMZUISPTOKPJOM-SSDOTTSWSA-N 232.236 -0.154 0 1 BBAF endogenous,in-vitro O[C@H]1C[C@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O 169339921 AIQAGOSNRMLVJK-DAWVFNFOSA-N 244.287 -0.083 0 1 BBAF CN1C(=O)CO[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]21 2356286367 ONESKRQTGYEEPL-DTWKUNHWSA-N 236.275 -0.549 0 1 BBAF CC(=O)O[C@@H]1[C@H](C)O[C@@H](O)C[C@]1(C)O 6469329 YJOQPCPEUGDGFS-HKVUECMASA-N 204.222 -0.204 0 1 BBAF biogenic C=C1NS(=O)(=O)NC(C)=C1CC(=O)O 957936830 FTVSKOKZWYVQQW-UHFFFAOYSA-N 218.234 -0.314 0 1 BBAF CC1=NNC(=O)[C@@H](N2CCN(C)CC2)C1 1857634939 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CO[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](F)[C@@H]1O 27763352 MXBRZMDOXKAGTO-BGPJRJDNSA-N 246.127 -0.834 0 1 BBAF O=C1OCCC2=C1CO[C@H](CO)[C@H]2CO 2356418265 DFRAVQPOOKCGKB-IONNQARKSA-N 214.217 -0.771 0 1 BBAF O=C(O)[C@H]1C[C@@]2([N+](=O)[O-])C=C[C@H](O)[C@@H](C2)O1 210375428 JMDKWNUCSLEBOA-YYWONIAYSA-N 229.188 -0.435 0 1 BBAF OC[C@H](O)[C@H](O)c1nc2cc(Cl)ncc2[nH]1 586893341 XLYZNQAZYMEYKW-XPUUQOCRSA-N 243.650 -0.002 0 1 BBAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H](O)C3 587561266 ONIDIAAONZJMLK-YFKPBYRVSA-N 219.200 -0.105 0 1 BBAF COC(=O)/C=C\NC(=O)[C@H](O)C(C)(C)CO 1857634752 UBHGRZXGLNTOPY-LGYSABEFSA-N 231.248 -0.831 0 1 BBAF C[C@H](N)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100385795 APIVQLQYANRANJ-YFKPBYRVSA-N 226.236 -0.299 0 1 BBAF endogenous,in-vitro O=C1c2ccccc2C(=O)N1NC1=NCCN1 73408402 RJLHYXDCFJBAKQ-UHFFFAOYSA-N 230.227 -0.254 0 1 BBAF CCC1(C/C=C/C(=O)O)C(=O)NC(=O)NC1=O 238735926 FMWVMGMFWQCXMW-ONEGZZNKSA-N 240.215 -0.220 0 1 BBAF C[C@@H]1OC(=O)[C@@H]2C[C@](O)([C@H](C)O)O[C@H]12 2356846959 OSHDOVSHADANKN-AJDRIWCOSA-N 202.206 -0.594 0 1 BBAF CNC(=O)N1C[C@H]1C1=N[C@@H](C(=O)O)CS1 28105287 LYOCFPGHDNDHDL-CRKBRUNCSA-N 229.261 -0.392 0 1 BBAF N=C(N)NCCC[C@H](N)[C@H](O)C(F)(F)F 98209164 GFIZJALAYGNURK-WHFBIAKZSA-N 228.218 -0.500 0 1 BBAF in-vitro Cn1cc(CN2CCN/C2=C\[N+](=O)[O-])cn1 103284138 LHAUOPZSWKIXSW-VQHVLOKHSA-N 223.236 -0.099 0 1 BBAF COC[C@@H](O)[C@H](OC)[C@H](OC)[C@H](CO)OC 200665560 JRENDKNOMRUMBT-XFWSIPNHSA-N 238.280 -0.969 0 1 BBAF O=C1NC(=O)[C@@]2(CC[C@@H](O)C2)c2cc[n+]([O-])cc21 1578522 KEVNMSQFSQVFJG-JMCQJSRRSA-N 248.238 -0.627 0 1 BBAF Nc1nccc2c1nnn2[C@H]1CO[C@@H](CO)C1 27109396 ZUSGSKCSORGFBF-RNFRBKRXSA-N 235.247 -0.269 0 1 BBAF CO[C@H]1C=C(CO)[C@@]2(CO)OC(=O)C[C@@H]12 238763941 UWKMXHXTUOGMMZ-OYNCUSHFSA-N 214.217 -0.772 0 1 BBAF CC(C)(O)[C@@](C)(O)[C@](C)(O)[C@@](C)(O)CO 26803219 YNWGIYBRIPKRJK-IVZWLZJFSA-N 222.281 -0.997 0 1 BBAF biogenic,in-vitro Nc1ncnc2c1ncn2C[C@]1(CO)C[C@@H]1CO 28264287 XALIAEVEQWMSGR-HQJQHLMTSA-N 249.274 -0.601 0 1 BBAF O=c1[nH]nc2n1-c1ccccc1-n1c-2n[nH]c1=O 33940534 SZGVKAPJSILWKH-UHFFFAOYSA-N 242.198 -0.585 0 1 BBAF C[C@@H]1O[C@@H](O)C[C@H]1SC[C@@H](N)C(=O)O 1772588773 MGQHDMCRECMPPX-BDVNFPICSA-N 221.278 -0.373 0 1 BBAF CC1=NNC(=O)[C@H](N2CCN(C)CC2)C1 1857634938 YIOWGTMMTJOGAD-SECBINFHSA-N 210.281 -0.502 0 1 BBAF CO[C@@H]1C=C(CO)[C@]2(CO)OC(=O)C[C@@H]12 2356638188 UWKMXHXTUOGMMZ-XKSSXDPKSA-N 214.217 -0.772 0 1 BBAF COc1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2n1 586893212 WTFOKBLEMAIGOY-POYBYMJQSA-N 239.231 -0.647 0 1 BBAF CC[C@H](C)[C@@H]1NC(=O)[C@@]2(O)CCCN2C1=O 2356714784 JQIOBJUVYWKCSU-LAEOZQHASA-N 226.276 -0.158 0 1 BBAF CC(=O)Nc1ccc(C(=O)O)cc1NC(N)N 19328706 HIXHCUDMJUERSJ-UHFFFAOYSA-N 238.247 -0.044 0 1 BBAF in-vivo CN[C@H]([C@@H](O)c1ccc(O)cc1)S(=O)(=O)O 2356330331 IHOFIRRZRGGHFA-IUCAKERBSA-N 247.272 -0.141 0 1 BBAF C[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 3600438 UNWIIRHTNRPNHU-YFKPBYRVSA-N 239.235 -0.943 0 1 BBAF O=S(=O)(O)[C@@H]1CC[C@H](O)[C@@H]2NCCC[C@H]21 5849999 MFTGCXGTFVLMTJ-RBXMUDONSA-N 235.305 -0.234 0 1 BBAF C[P@@](=O)(CCC(=O)OCCO)OCCO 34546863 FIJVNCLTSDTHSH-HNNXBMFYSA-N 240.192 -0.171 0 1 BBAF CSCC[C@@H](N)C(=O)NC(CO)=C(O)O 100387650 PNZABGPXQPYNBQ-RXMQYKEDSA-N 236.293 -0.540 0 1 BBAF endogenous,in-vitro Cc1cnc2[nH]c([C@@H](O)[C@H](O)CO)nc2c1 586889574 LAXUIGMGVDFTHX-SFYZADRCSA-N 223.232 -0.347 0 1 BBAF CC(C)N[C@@H]1CO[C@H](CNC(=O)C2CC2)[C@@H]1O 2356287715 OPIOSYWJHAVCBN-GMTAPVOTSA-N 242.319 -0.361 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1OC(CO)=C[C@H]1O 5594689 SXGNBHGKRKMCRE-LDWIPMOCSA-N 249.230 -0.826 0 1 BBAF CCc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O 6425416 WQGMBIROMCAHKJ-DTWKUNHWSA-N 238.243 -0.455 0 1 BBAF CNc1nc(OC)c2c(n1)n(C)c[n+]2C 15273778 LZSGIVDLCQPASF-UHFFFAOYSA-N 208.245 -0.157 0 1 BBAF COC[C@@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O 238747235 NJKLJEOBDOGJBV-SVSWQMSJSA-N 248.275 -0.115 0 1 BBAF OC[C@H](O)[C@H](O)c1nc2ccc(O)cc2[nH]1 586888588 IVRPZVQNZJHSIB-IUCAKERBSA-N 224.216 -0.345 0 1 BBAF Cc1ccnc2[nH]c([C@@H](O)[C@@H](O)CO)nc12 586890408 OBJNESCSNRXTGY-XPUUQOCRSA-N 223.232 -0.347 0 1 BBAF OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCCCO2)O1 8801896 JGQGCDRSYLUANL-ZNSHCXBVSA-N 232.276 -0.224 0 3 BBAF CCCC[S@@](N)(=O)=CC[C@H](N)C(=O)O 90155897 GFOGRACHLXXZJN-JKYUHCHBSA-N 222.310 -0.451 0 1 BBAF C[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O 26970390 FNBIMJIROHNRCR-JXXIRVJCSA-N 249.274 -0.705 0 1 BBAF C[C@H]1CN[C@@H](C(=O)O)C[C@H]1CP(=O)(O)O 13650372 JNLVUFCZUWWPOM-LYFYHCNISA-N 237.192 -0.137 0 1 BBAF COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H](CO)C=C[C@@H]12 87723212 XTKPPGOIXYXHKF-VFYMIVFZSA-N 226.228 -0.197 0 1 BBAF CC[C@@H](C)[C@@H](N)C(=O)NC(CO)=C(O)O 100387161 RZSKOTMHPGLDQY-IYSWYEEDSA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro CC(=O)O[C@@H](C)[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O 238740505 WUHFOIPFQKEGNR-XRIFCOSDSA-N 230.216 -0.618 0 1 BBAF OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCCC1 473180520 YMJQGMYJUACLOH-IJLUTSLNSA-N 229.320 -0.035 0 1 BBAF O=C1C[C@@H](O)[C@H](O)c2cc(CO)cc(O)c21 2356516628 DNTJZIFWHDIJNL-MWLCHTKSSA-N 224.212 -0.135 0 1 BBAF CC[C@@H](C(N)=O)N1C[C@H](C(=O)OC)CC1=O 13559064 VMVVZQZMGXGYJC-RQJHMYQMSA-N 228.248 -0.728 0 1 BBAF C[C@@]1(O)CC[C@@H]([C@@](C)(O)CO)C[C@@H]1O 14588501 QEFNQQRVZDFDIJ-RGOKHQFPSA-N 204.266 -0.358 0 1 BBAF endogenous,in-man COC(=O)[C@H](C(=O)O)[C@H]1CCC2=C1[C@@H](O)OC2 15253260 XNIJPPBKASPAIZ-RASWFIQWSA-N 242.227 -0.085 0 1 BBAF endogenous,in-man C/C=C\C(=O)O[C@H]1[C@@H](C)OC[C@H](O)[C@H]1O 33835417 ZKDAKCXDTRJOGZ-QENWWAFGSA-N 216.233 -0.385 0 1 BBAF O=C(O)CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O 105337438 KXETVEDTUWAYHA-YGBUUZGLSA-N 221.212 -0.122 0 1 BBAF C[C@@H]1[C@@H](O)C[C@H]([C@](C)(O)CO)C[C@H]1O 257493862 NKYSPMJOKCOMFJ-SOYHJAILSA-N 204.266 -0.502 0 1 BBAF endogenous,in-man N[C@@H](CO)C(=O)CCCCCC(=O)O 13543326 JGSWVKNMDIWRAK-ZETCQYMHSA-N 203.238 -0.090 0 1 BBAF CCCCOc1nonc1S(N)(=O)=O 299835932 FCGZWZOTHKOVAT-UHFFFAOYSA-N 221.238 -0.104 0 1 BBAF Nc1ncc(-c2nc3cnnc(O)c3[nH]2)c(O)n1 587254282 YXGIDIDOIJIBAX-UHFFFAOYSA-N 245.202 -0.197 0 1 BBAF CC(=CCC[C@@](C)(O)[C@@H](O)CO)CO 2356603064 WLZNCAXWAFHRLP-VHSXEESVSA-N 204.266 -0.191 0 1 BBAF O[C@@H]1C=C[C@@H](NCc2ccccc2)[C@@H](O)[C@@H]1O 28475860 KBEJCSPRYFMBJJ-FDYHWXHSSA-N 235.283 -0.203 0 1 BBAF O[C@H]1C=C[C@@H](NCCc2ccccc2)[C@@H](O)[C@H]1O 40538224 OPYUEAKJOLIWBT-RQJABVFESA-N 249.310 -0.160 0 1 BBAF Cc1cncc2nc([C@H](O)[C@@H](O)CO)[nH]c12 586888604 IZKBLCZPDZYHMQ-IONNQARKSA-N 223.232 -0.347 0 1 BBAF N[C@@]1(c2nc3cnncc3[nH]2)CCOC1 587248729 VEKXPMJPUDOGQA-VIFPVBQESA-N 205.221 -0.073 0 1 BBAF CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](C)[C@@H]1O 2356455246 LSTQDNWBMPFORC-JTPBWFLFSA-N 206.238 -0.902 0 1 BBAF C[S@](=O)CC[C@H]1NC(=O)[C@@H]2CCCN2C1=O 2356693661 NCZRNQKQWDIBGG-BJLCURGVSA-N 244.316 -0.756 0 1 BBAF C[C@H](NCCN[C@@H](C)[C@@H](C)O)[C@@H](C)O 22873701 MCERRKGSGYESEK-AXTSPUMRSA-N 204.314 -0.296 0 1 BBAF NCc1c(OCCO)cncc1OCCO 28116318 CWVYHXZXTFXNJY-UHFFFAOYSA-N 228.248 -0.718 0 1 BBAF CC=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@@H](O)[C@H]1O 2356742244 DXUWKSUWEMSKDA-CRYJXSNHSA-N 226.228 -0.118 0 1 BBAF O=C(O)[C@H]1C[C@@H](COCc2nnn[nH]2)CCN1 1489767 KUJKKQNZGKXTSY-NKWVEPMBSA-N 241.251 -0.831 0 1 BBAF NC(=O)NN=C1CC[C@H](O)C[C@H]1CC(=O)O 5707101 GFUGHMNSMAXSJC-WDSKDSINSA-N 229.236 -0.354 0 3 BBAF NC(=O)CNC(=O)COC(=O)c1ccccc1 7896673 XYGUXAGVJDBSBP-UHFFFAOYSA-N 236.227 -0.555 0 1 BBAF O=C(O)[C@@H](O)[C@H](Oc1cccnc1)C(=O)O 2356660209 CCVJOCVENMZDAM-BQBZGAKWSA-N 227.172 -0.641 0 1 BBAF C[C@@H]1OC(=O)C=C[C@H](O)C=C[C@H](O)[C@@H]1O 2356718524 XVHODQZCEHEBGN-PYHGXSLLSA-N 214.217 -0.873 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C=C1O 101177719 GAZOKWHXZDYRDW-XUOSJQGZSA-N 249.230 -0.260 0 1 BBAF CC(C)N[N+](=O)NOCCS(C)(=O)=O 377845084 NNDJEPAAVDKXKQ-UHFFFAOYSA-N 226.278 -0.841 0 1 BBAF NCCCc1c(O)nc(O)nc1C(=O)O 1772586888 IILYHPIGHWOMEW-UHFFFAOYSA-N 213.193 -0.523 0 1 BBAF C[C@@]1(CO)OC[C@H](n2cc(F)c(N)nc2=O)O1 6499814 PDQIPKFCNQMZNL-HZGVNTEJSA-N 245.210 -0.782 0 1 BBAF C[C@@]1(O)CC[C@@H]([C@@](C)(O)CO)C[C@H]1O 95913486 QEFNQQRVZDFDIJ-KYXWUPHJSA-N 204.266 -0.358 0 1 BBAF biogenic,in-vitro CCC(=O)O[C@@H]1[C@@H](O)[C@H]2C[C@H](O)C[C@H]1N2C 2356331254 IDTJFYSTCXQPOP-OKIQVVRNSA-N 229.276 -0.494 0 1 BBAF O=C(O)[C@@H]1C[C@H](CP(=O)(O)O)N=CN1 26251499 QYIFHIYFNQPAMC-UHNVWZDZSA-N 222.137 -0.993 0 1 BBAF O=c1ccn([C@@H]2C[C@H]3CCCN3O2)c(=O)[nH]1 28333579 PIWWCVROIXFPNO-APPZFPTMSA-N 223.232 -0.165 0 1 BBAF CC[C@@H](C)[C@@H](N)C(=O)NC(CC(N)=O)=C(O)O 100386980 WPWKMTFJAYYFFZ-SVGQVSJJSA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro NCCCCn1cnc2c(N)nc(N)nc21 103294094 MKLPXUKWSUWSDH-UHFFFAOYSA-N 221.268 -0.270 0 1 BBAF Cc1cn(-c2c[nH]n(-c3cnccn3)c2=O)nn1 169007199 QLTPICLDLHXRRJ-UHFFFAOYSA-N 243.230 -0.155 0 1 BBAF COc1cncc2nc([C@@H](O)[C@@H](O)CO)[nH]c12 586892207 UENFXZMICGIAEX-RCOVLWMOSA-N 239.231 -0.647 0 1 BBAF CC(=CC[C@H](O)C(C)(C)O)[C@@H](O)CO 2356554506 QJGNMNVVLILWRD-IUCAKERBSA-N 204.266 -0.192 0 1 BBAF CCc1[nH]c(=O)[nH]c1C(=O)NCCc1c[nH]cn1 40812482 ICHDPLJUSLSVBL-UHFFFAOYSA-N 249.274 -0.039 0 1 BBAF OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H]1O 95560327 WGXGAGYAVHVYBN-GWOFURMSSA-N 242.227 -0.790 0 1 BBAF Cc1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2n1 586887288 DYKKXZLNONYFSP-YUMQZZPRSA-N 223.232 -0.347 0 1 BBAF C[C@H]1C[C@]2(O)c3no[n+]([O-])c3CC[C@H]2N1O 7991625 NSIBDLLGOLJQBW-MTQIGAJGSA-N 227.220 -0.706 0 1 BBAF CC1(C)O[C@@H]([C@H](O)CO)[C@H]([C@H]2NCCS2)O1 31897715 COLGRBAFKIMOOR-XAVMHZPKSA-N 249.332 -0.478 0 1 BBAF Cc1cn([C@H]2CC=C(C(N)=O)O2)c(=O)[nH]c1=O 103251748 YRFOVTUWXSJHDC-SSDOTTSWSA-N 237.215 -0.867 0 1 BBAF NC(=O)c1c(N)[nH]c(Cc2cnc[nH]2)c1O 957956883 YEONSLMEKAABSB-UHFFFAOYSA-N 221.220 -0.285 0 1 BBAF CCOC(=O)[C@H]1CNC(=O)C[C@H]1C(=O)OCC 3784102 UQEOQUSKESWWGY-SFYZADRCSA-N 243.259 -0.135 0 1 BBAF C[C@H](Cc1cccc(B(O)O)c1)C(=O)O 203934385 OUUBEXZPWXLDCE-SSDOTTSWSA-N 208.022 -0.370 0 1 BBAF COc1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1 586891430 QKDPDTYKLJMBGH-ZJUUUORDSA-N 238.243 -0.042 0 1 BBAF C[C@H]1CC[C@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O 13110993 QFIGEICYFVBHEQ-MFDAYCCISA-N 232.276 -0.225 0 3 BBAF O=CN1CCN(c2ncnc3[nH]cnc23)CC1 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-0.364 0 1 BBAF endogenous,in-vitro Cc1nccc2[nH]c([C@@H](O)[C@H](O)C(=O)O)nc12 586891970 RQHHMNRHPNSAQG-YUMQZZPRSA-N 237.215 -0.255 0 1 BBAF O=C(CO)NCCNC[C@@H](O)c1ccccc1 40504570 KFQMQKPNDZBHKS-LLVKDONJSA-N 238.287 -0.582 0 1 BBAF NC(=O)CCC(NC(=O)CCC(=O)O)=C(O)O 69488797 XIIWNYCZXYMFBX-UHFFFAOYSA-N 246.219 -0.482 0 1 BBAF endogenous,in-vitro C/C=C(\C[C@H](C)[C@](O)(CO)C(=O)O)C(=O)O 136916019 WGBRYLLSVMNVMD-RBJXLHOQSA-N 232.232 -0.149 0 1 BBAF NC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O 584905653 QCWWLBLYOGYJRV-ZETCQYMHSA-N 247.210 -0.629 0 1 BBAF in-vitro CO[C@@H](C(=O)NCCC(=O)O)C(C)(C)CO 1857765284 ALCOLZBHIIXDGQ-QMMMGPOBSA-N 233.264 -0.389 0 1 BBAF NC(=O)N1C[C@@H]1C1=N[C@@H](C(=O)O)CS1 28095787 DHXSTMJZWIFEQY-SQNKIGGZSA-N 215.234 -0.652 0 1 BBAF O=C1O[C@@H]2C[C@]3(C(=O)O)C[C@H]4[C@H]2N4[C@@H]1C3 1772625143 XWPZPMCIGWTYLF-IZPRFVBCSA-N 209.201 -0.398 0 1 BBAF C=CCO[C@H]1CCN2C(=O)CNC(=O)[C@H]2C1 6293481 ZCGZVNARPSSIGF-DTWKUNHWSA-N 224.260 -0.322 0 1 BBAF biogenic CC[C@@H](C)C(NC(=O)[C@H](N)CO)=C(O)O 69487901 DRQYJLVYNJMQJH-PHDIDXHHSA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro NC(=S)NN[C@H](c1ccccc1)n1cnnn1 1857564808 QZLRGAFGUMAQFT-QMMMGPOBSA-N 249.303 -0.442 0 1 BBAF C[C@@H](N)[P@](=O)(O)CC[C@H](N)C(=O)O 13674124 ZMSSUEJYAWLNSV-WHFBIAKZSA-N 210.170 -0.637 0 1 BBAF O=c1[nH]c(=O)n(Cc2ccccc2)nc1O 143757551 VEUFSNSHVIITJE-UHFFFAOYSA-N 219.200 -0.315 0 1 BBAF Cc1ccnc2[nH]c([C@H](O)[C@H](O)C(=O)O)nc12 586886861 HDOVRKAQUUMBRI-RQJHMYQMSA-N 237.215 -0.255 0 1 BBAF NCCOCc1nc2ccnc(N)c2[nH]1 587246077 KMDYSQBYAVNCRV-UHFFFAOYSA-N 207.237 0.015 0 1 BBAF CC=C1C2=C[C@H](O)CN3C(=O)O[C@@H]([C@H]23)[C@@H]1O 2356744323 VVZZZOPRFXGZHF-RAWIJENESA-N 223.228 -0.203 0 1 BBAF C[C@@H]1[C@H](NCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O 253695258 YZCOUWUUEXAXAH-ZLZRZKQWSA-N 237.299 -0.123 0 1 BBAF CCOC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)OCC 43071820 OUZUMLMSKXXOLI-XPUUQOCRSA-N 229.232 -0.383 0 1 BBAF in-vivo N[C@@H](CCSC[C@@H]1CC[C@H](O)N1)C(=O)O 72112089 UBWRKOUESBWEQD-FXQIFTODSA-N 234.321 -0.408 0 1 BBAF OCc1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1 586893166 WNWBBYXQQYNPFG-NXEZZACHSA-N 238.243 -0.558 0 1 BBAF CC[C@@]1(O)C[C@@H](C(N)=O)N=C1c1ncccc1O 5954963 PUARYECATSVDEK-JVXZTZIISA-N 249.270 -0.025 0 1 BBAF biogenic Nc1ccnc2c1nnn2[C@@H]1CO[C@@H](CO)C1 27109434 CSWYIFAMPRGGMY-NKWVEPMBSA-N 235.247 -0.269 0 1 BBAF OC[C@@H]1O[C@@H](Sc2ccccn2)[C@H](O)[C@H]1O 28705241 BIRGVPNWKSLPJD-MCNGFCJOSA-N 243.284 -0.387 0 1 BBAF Cc1cc(C)n(-c2nnc3nncn3n2)n1 32145757 JOAXFAPQLUPYAB-UHFFFAOYSA-N 216.208 -0.283 0 1 BBAF CC1=C[C@@H](N2C(=O)[C@H](C)C[C@H]2C(=O)O)NC1=O 86051867 GAAVDHYKXPVEDI-GJMOJQLCSA-N 238.243 -0.290 0 1 BBAF O=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]ccc32)N1 136421115 MOYLWFAZPQYOGQ-SOFGYWHQSA-N 246.226 -0.301 0 1 BBAF C[C@H]1N[C@H]2C[C@@H](C)N[C@@H]3C[C@@H](C)N[C@@H](N1)[C@H]23 2356410147 CJFOKWNHNZBRRU-FWNNGTBFSA-N 224.352 -0.032 0 1 BBAF OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCCCO2)O1 15962581 JGQGCDRSYLUANL-YTWAJWBKSA-N 232.276 -0.224 0 3 BBAF CN1CNS(=O)(=O)c2cc(F)cnc21 40379777 OEPDWESDUZAOGM-UHFFFAOYSA-N 217.225 -0.094 0 1 BBAF Cn1cnc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1 84704408 OIINGOWTGWVZNY-UHFFFAOYSA-N 236.187 -0.426 0 1 BBAF in-vitro N[C@@]1(c2nc3c(O)ncnc3[nH]2)CCOC1 587248069 BRAXLHQBFGSUOV-VIFPVBQESA-N 221.220 -0.367 0 1 BBAF N[C@H](CNCC1CCNCC1)P(=O)(O)O 653916044 URLVWQSQTPWELN-QMMMGPOBSA-N 237.240 -0.962 0 1 BBAF CC=CC(=O)O[C@@H]1[C@H](C)OC[C@@H](O)[C@@H]1O 2356476057 ZKDAKCXDTRJOGZ-WPYKOPORSA-N 216.233 -0.385 0 1 BBAF O=C1[C@@H]2CCCN2C(=O)[C@@]2(O)CCCN12 2356800349 PYRVMBRYGHXZGB-XVKPBYJWSA-N 210.233 -0.698 0 1 BBAF N[C@H]1C=CN(/C=C2\C[C@@]2(F)CO)C(=O)N1 40379262 QHWGCYGCPDIKQZ-NNDYZCQXSA-N 213.212 -0.202 0 1 BBAF CC(=O)n1cc(C[C@H](C)O)c(=O)[nH]c1=O 1628528 ZLTGXRGAMRHQCK-YFKPBYRVSA-N 212.205 -0.880 0 1 BBAF O=C1O[C@@H]2[C@@H](O)C(=CCO)C3=CCCN1[C@H]32 2356480321 XGUFQWYNNZVQCB-UTLUCORTSA-N 223.228 -0.201 0 1 BBAF CC[C@]12NC(=N)N[C@]13CCCN3C(=N)N2 2356799849 UXVCMBXACNBHPH-BDAKNGLRSA-N 208.269 -0.450 0 1 BBAF N[C@@H](CCC(=O)O)C(=O)OC[C@@H]1CCCN1 26396121 HELBZSXZATWLCE-YUMQZZPRSA-N 230.264 -0.526 0 1 BBAF O[C@H]1CN[C@@H](CNCc2cccs2)[C@@H]1O 26568471 OKMVGPCMRNTUSN-GUBZILKMSA-N 228.317 -0.469 0 1 BBAF C[C@H](CC[C@H](O)C(C)(C)O)[C@H](O)CO 39149358 UZTSPRWBSITKRZ-HLTSFMKQSA-N 206.282 -0.112 0 1 BBAF CC[C@H](C)[C@@H]1NC(=O)[C@H]2C[C@H](O)CN2C1=O 2356596938 WXCHCACKITVXBI-MAUMQABQSA-N 226.276 -0.507 0 1 BBAF COC(=O)C[C@@H]1NC(=O)[C@H]1C1(C)OCCO1 1631538 RADSUPFKGXFKEK-XPUUQOCRSA-N 229.232 -0.573 0 1 BBAF O=c1[nH]n(-c2ccccc2)c(=O)nc1O 473111559 ABZSUWJEIJKDJR-UHFFFAOYSA-N 205.173 -0.374 0 1 BBAF N=c1[nH]cc2nc([C@]3(N)CCOC3)nc-2[nH]1 587248119 DMUIBFYAEJFRCG-VIFPVBQESA-N 220.236 -0.709 0 1 BBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](N)[C@H]2O)c1 2356433074 WBUUDVYFFCWCLA-SPFKKGSWSA-N 225.248 -0.824 0 1 BBAF C[C@H](O)CC1=CC(=C[C@@H](O)[C@@H](C)O)OC1=O 2356641043 BMCSEOVSJWNEJA-NYNCVSEMSA-N 228.244 -0.134 0 1 BBAF N[C@H](CO)C(=O)N1CCCC1=C(O)O 69487931 SPYANPCBLNCSCM-RXMQYKEDSA-N 202.210 -0.787 0 1 BBAF endogenous,in-vitro Cc1cc2c(O)nc(O)nc2nc1C(N)=O 587556603 XYZRSYIGMKNZQG-UHFFFAOYSA-N 220.188 -0.157 0 1 BBAF CC(C)N[C@@H]1CO[C@@H](CNC(=O)C2CC2)[C@@H]1O 2356287716 OPIOSYWJHAVCBN-OUAUKWLOSA-N 242.319 -0.361 0 1 BBAF CC=CC=C[C@H](O)[C@@]1(O)C(=O)OC[C@H]1CO 2356561447 DJRFNTBRRNZMSP-WCABBAIRSA-N 228.244 -0.624 0 1 BBAF CC1[C@@H](O)CC([C@@](C)(O)CO)C[C@@H]1O 14588511 NKYSPMJOKCOMFJ-ZTYHWHRISA-N 204.266 -0.502 0 1 BBAF endogenous,in-man C[C@H](O)[C@@H](N)C(=O)N1CCCC1=C(O)O 69488108 GYAMKBWRWUYVEQ-CAHLUQPWSA-N 216.237 -0.398 0 1 BBAF endogenous,in-vitro CN(C)C(=O)Cc1nc2cnnc(O)c2[nH]1 587198102 YMIBACFJQNXRIF-UHFFFAOYSA-N 221.220 -0.311 0 1 BBAF COC(=O)[C@@H]1[C@H](O)OC[C@@H]2[C@H](C)[C@H](O)C[C@H]21 2356512120 NBJRYDDSTNUCAJ-YRMXFSIDSA-N 230.260 -0.243 0 1 BBAF C[C@H]1COC(=O)[C@@H]2[C@@H](CO)[C@@H](O)C[C@@H]21 13328536 STSJHYHSVQPPEC-BGKGJTHRSA-N 200.234 -0.215 0 1 BBAF biogenic,in-vitro COC(=O)[C@H](C)N1C[C@@H](CO)O[C@H](OC)C1 72180144 RASLFQNSAZAQOM-CIUDSAMLSA-N 233.264 -0.787 0 1 BBAF CN1C(=O)NC[C@@H](C(=O)Nc2ccncc2)C1=O 213408649 ZDRAHYFKEDDMEN-QMMMGPOBSA-N 248.242 -0.182 0 1 BBAF Nc1ccnc2[nH]c([C@H](O)[C@@H](O)C(=O)O)nc12 586894283 ZNOBDUNPSADSKX-PHDIDXHHSA-N 238.203 -0.981 0 1 BBAF Nc1ccnc2[nH]c([C@@H](O)[C@H](O)C(=O)O)nc12 586894286 ZNOBDUNPSADSKX-WDSKDSINSA-N 238.203 -0.981 0 1 BBAF CC(=O)CC1(C(C)C)C(=O)NC(=O)NC1=O 5359541 MWGMIUKHWREFPM-UHFFFAOYSA-N 226.232 -0.026 0 1 BBAF biogenic C[C@H]1COC(=O)[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O 49071946 PEZCHMXCLXLNIE-RZWYQDGFSA-N 200.234 -0.073 0 1 BBAF COC(=O)C1=C(C(=O)OC)[C@@]2(C)O[C@H]1[C@@H]1O[C@@H]12 169347864 KNGCRHOUQMVJHX-OFHVYEONSA-N 240.211 -0.433 0 1 BBAF CC=CC(=O)O[C@@H]1[C@H](C)OC[C@H](O)[C@H]1O 2356476055 ZKDAKCXDTRJOGZ-AKEJEFCPSA-N 216.233 -0.385 0 1 BBAF O=c1ccn([C@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]1 13524542 ILYJQDXYIVBGBE-CAHLUQPWSA-N 248.185 -0.548 0 1 BBAF O[C@H]1CN[C@H](CN[C@@H]2CCc3ccccc32)[C@H]1O 28469648 WHMUBFWFVIHUPX-YIYPIFLZSA-N 248.326 -0.043 0 1 BBAF O=C(O)[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1 95573558 YQQMCBGLBJQCKY-CAHLUQPWSA-N 226.188 -0.701 0 1 BBAF O=C1CCCc2cnnn2COCCN1 95664202 DUIBQBMMTDQICP-UHFFFAOYSA-N 210.237 -0.295 0 1 BBAF Nc1ccn([C@H]2C[C@@H](O)[C@@H](CO)C2)c(=O)n1 5437145 UCPUAZNKALGFIV-BWZBUEFSSA-N 225.248 -0.870 0 1 BBAF CC=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@H](O)[C@H]1O 2356742246 DXUWKSUWEMSKDA-OVLTXKMTSA-N 226.228 -0.118 0 1 BBAF CC1[C@@H](O)CC([C@](C)(O)CO)C[C@@H]1O 14588513 NKYSPMJOKCOMFJ-YSPNUELXSA-N 204.266 -0.502 0 1 BBAF in-man NC(=O)c1csc([C@@H]2C[C@H](CO)[C@H]2CO)n1 38525358 YJAVNLLGOSYZBN-FSDSQADBSA-N 242.300 -0.054 0 1 BBAF C[C@@](O)(CO)[C@@H]1CC[C@@](C)(O)[C@H](O)C1 136295107 QEFNQQRVZDFDIJ-ZYUZMQFOSA-N 204.266 -0.358 0 1 BBAF CC(C)C[C@]1(C(N)=O)NC(=O)C[C@@]1(C)O 2356335074 SNBONYSNCLHAOU-NXEZZACHSA-N 214.265 -0.473 0 1 BBAF CO[C@H]1OC(=O)[C@H]2[C@@H]3C[C@H](O)[C@@]2(C)OC[C@H]13 49116548 NGJFTIGDSFYTPY-CIIYBCSUSA-N 228.244 -0.082 0 1 BBAF CC(C)C(NC(=O)[C@H](N)CCC(N)=O)=C(O)O 69486790 MVXWUEFGCAHSBI-ZCFIWIBFSA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro CCCNC(=O)N[C@@H]1C[C@H](COC)[C@@H](O)[C@@H]1O 2356309088 XYKHZTPUUCNYRQ-ZYUZMQFOSA-N 246.307 -0.548 0 1 BBAF Nc1ccc2[nH]c(=O)c3nc(C(=O)O)nn3c2c1 13864095 FCZCDBTWWAPZRL-UHFFFAOYSA-N 245.198 -0.149 0 1 BBAF COC(=O)N[C@H](Cc1cncn1C)C(=O)OC 71341594 JPHHKAWWKOJODV-MRVPVSSYSA-N 241.247 -0.140 0 1 BBAF CCc1nc2c3c[nH][nH]c3nc(=O)n2n1 1772623546 FXXAKKBEJIXYHI-UHFFFAOYSA-N 204.193 -0.144 0 1 BBAF NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1 95866788 QPFUQHRKAPXHIZ-OUAUKWLOSA-N 242.319 -0.230 0 1 BBAF CCO[C@@H]1C[C@@H]2CN[C@H](C(=O)O)CN2C1 98208055 RUIXSDBBRZPFFB-HLTSFMKQSA-N 214.265 -0.478 0 1 BBAF in-vitro COC(=O)[C@@H]1OC(=O)C[C@@H]1OC(C)=O 238751884 IANRRJBWWYZTPP-CAHLUQPWSA-N 202.162 -0.593 0 1 BBAF O=C1O[C@@H]2C[C@@]3(C(=O)O)C[C@@H]1[N@]1[C@@H](C3)[C@H]21 1857744158 XWPZPMCIGWTYLF-CWLNCONASA-N 209.201 -0.398 0 1 BBAF CO[C@@H]1[C@@H]2CCO[C@@H]3OC[C@](O)([C@@H]1O)[C@H]32 2356541854 OKLIAPLLOUMEOG-XJHPQEAJSA-N 216.233 -0.884 0 1 BBAF NC(=O)c1cccc(OC[C@@H](O)CO)c1 1608485 SQWRAXQBXAETRO-QMMMGPOBSA-N 211.217 -0.483 0 1 BBAF CC[C@H](C)C(NC(=O)[C@H](N)CO)=C(O)O 69487904 DRQYJLVYNJMQJH-NTSWFWBYSA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro O=C(O)c1nc(-c2cnccn2)[nH]c(=O)c1O 3582031 UUPPOBBBMAWWMW-UHFFFAOYSA-N 234.171 -0.369 0 1 BBAF CCCCC1(O)C[C@H](O)C(O)[C@H](O)C1 13380465 AQMAVSQMURUBIB-BQKDNTBBSA-N 204.266 -0.216 0 1 BBAF biogenic,in-vitro O=P(O)(O)CC[C@@H](O)c1ncn[nH]1 27633008 VTQKUPVDPMPYQV-SCSAIBSYSA-N 207.126 -0.594 0 1 BBAF C[C@H](CNC(=O)[C@@H]1CSC(=O)N1)O[N+](=O)[O-] 29327022 WQBYSLFCSRVEAH-UHNVWZDZSA-N 249.248 -0.476 0 1 BBAF Cc1cnc2[nH]c([C@@H](O)[C@H](O)C(=O)O)nc2c1 586886623 FSZFJKDCWGIITQ-BQBZGAKWSA-N 237.215 -0.255 0 1 BBAF CCC[C@@H]1O[C@@H]2CC[C@H](O)C(=O)[C@@H]2[C@@H](O)[C@@H]1O 2356618799 IRHFOTANGJAUKT-ACGBARGGSA-N 244.287 -0.384 0 1 BBAF O=C1CCN2C(=N1)N=c1ccccc1=C2O 1280222 DSCXLHXSSUVGIK-UHFFFAOYSA-N 215.212 -0.468 0 1 BBAF biogenic NCc1cccc(CNCCNCCCO)n1 22035138 LSIGSTNTRJMALM-UHFFFAOYSA-N 238.335 -0.398 0 1 BBAF CNC(=O)[C@H](CC[S@](C)=O)NC(C)=O 24966365 HOKSMYPIXLKSMM-JKYUHCHBSA-N 220.294 -0.994 0 1 BBAF in-vitro O=c1c(F)c(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1 40950114 PKXGVWKVVBIBQC-XLPZGREQSA-N 245.206 -0.666 0 1 BBAF CNC(=O)[C@H]1C[C@H]1c1nc2c(O)nc(O)nc2[nH]1 587234874 JOISEALUDVKOEW-DMTCNVIQSA-N 249.230 -0.386 0 1 BBAF CNC(=O)[C@H]1C[C@H]1c1nc2cnnc(O)c2[nH]1 587236749 YUGZCPMNRGFBNH-UHNVWZDZSA-N 233.231 -0.092 0 1 BBAF O=C(CCCP(=O)(O)O)CP(=O)(O)O 13540422 FKDNMNYXYZDBDH-UHFFFAOYSA-N 246.092 -0.309 0 1 BBAF OC[C@@H](O)[C@@H](O)c1nc2c(Cl)ncnc2[nH]1 586887887 GVQIMBPWVFICQJ-NQXXGFSBSA-N 244.638 -0.607 0 1 BBAF O=C(O)[C@H]1C[C@@]2(C(=O)O)C=C[C@H]3[C@@H](C2)N31 1772578569 XOTORTKXIXYKNQ-ZUIZBTFTSA-N 209.201 -0.073 0 1 BBAF O=c1c2cc(-n3cnnc3)ccc2nc(O)n1O 1772597500 PJHQDQUSOJNNGW-UHFFFAOYSA-N 245.198 -0.080 0 1 BBAF CC[C@H](C)CNC(=O)[C@H](O)C[C@@H](N)C(=O)O 2356486554 WTYNCKUPEBKPHK-XLPZGREQSA-N 232.280 -0.688 0 1 BBAF COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-] 1533084 SNFKHZDIFBMFMT-UHFFFAOYSA-N 208.177 -0.908 0 1 BBAF NCC[C@@H](CC(=O)O)[C@@H](CN)CCC(=O)O 12502761 QMRGRIXXWLVLTR-JGVFFNPUSA-N 232.280 -0.134 0 1 BBAF in-vivo CO[P@](=O)(O)[C@@](C)(O)P(=O)(O)O 13899447 YZPOVJAAHMUIMK-VKHMYHEASA-N 220.054 -0.338 0 1 BBAF CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C 29132652 UKUWGTLFBZOCEY-UTINFBMNSA-N 203.282 -0.427 0 1 BBAF NC(=O)c1csc([C@@H]2C[C@H](CO)[C@@H]2CO)n1 29551685 YJAVNLLGOSYZBN-QYNIQEEDSA-N 242.300 -0.054 0 1 BBAF Cc1ccnc2[nH]c([C@@H](O)[C@H](O)CO)nc12 586890406 OBJNESCSNRXTGY-SVRRBLITSA-N 223.232 -0.347 0 1 BBAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](N)[C@H]2O)n1 2356297332 RQUXEYNCUAJZCE-NZFPMDFQSA-N 239.275 -0.516 0 1 BBAF O=c1[nH]c(=O)n([C@H]2O[C@H](CO)C[C@@H]2F)cc1F 1625579 UBORYGFEGAKOOC-YQJDLUKNSA-N 248.185 -0.706 0 1 BBAF OC[C@@H]1O[C@H](Oc2ccccc2)[C@@H](O)C[C@H]1O 3654593 PCUCKDCJMYQVBR-RHYQMDGZSA-N 240.255 -0.106 0 1 BBAF biogenic CC(C)OC(=O)C(O)(CC(=O)O)CC(=O)O 13398042 VRBUFFFVTDWWMY-UHFFFAOYSA-N 234.204 -0.382 0 1 BBAF endogenous,in-man N[C@H]1C[C@H]2N[C@H]3CCCC[C@H]3N[C@@H]2C[C@@H]1N 23478248 IVGKTVAEYQVELZ-PYZHKEBXSA-N 224.352 -0.324 0 1 BBAF CC[C@@H](C)[C@H](N)C(=O)NC(CO)=C(O)O 100387165 RZSKOTMHPGLDQY-VDTYLAMSSA-N 218.253 -0.247 0 1 BBAF endogenous,in-vitro CNC(=O)[C@@H]1C[C@H]1c1nc2cnnc(O)c2[nH]1 587236748 YUGZCPMNRGFBNH-RFZPGFLSSA-N 233.231 -0.092 0 1 BBAF CO[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 3798296 IXDUVZSLQPFQQK-OOZYFLPDSA-N 242.231 -0.903 0 1 BBAF O=CCC[C@@H](NC(=O)CCC(=O)O)C(=O)O 3869751 XTOKIEIBKARFSZ-ZCFIWIBFSA-N 231.204 -0.600 0 1 BBAF biogenic CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O 238755983 GJYVBWVVRXURFQ-PQFOHKHZSA-N 205.254 -0.970 0 1 BBAF C[C@@H](O)Cc1nc2c(O)nc(N)nc2[nH]1 586894042 YMCDOPHIMKXQDD-GSVOUGTGSA-N 209.209 -0.436 0 1 BBAF COC[C@@H]1O[C@H](OC)[C@H](NC(C)=O)C[C@H]1OC 2356526834 NCWCUJORRSNDTM-ZNSHCXBVSA-N 247.291 -0.086 0 1 BBAF C[C@H](O)C[C@@H]1C[C@@H](O)[C@H](O)C=CC=CC(=O)O1 2356759475 SRAAWEIBAJQUTM-LNFKQOIKSA-N 242.271 -0.093 0 1 BBAF Nc1ccnc2c1nnn2[C@H]1CO[C@@H](CO)C1 27109436 CSWYIFAMPRGGMY-RNFRBKRXSA-N 235.247 -0.269 0 1 BBAF O=c1ccn(C/C=C/P(=O)(O)O)c(=O)[nH]1 66104626 MIQBQLSEMROPNV-ORCRQEGFSA-N 232.132 -0.772 0 1 BBAF CCCCN1CC[C@H](O)[C@H](O)[C@@H]1CO 84634021 IODUPADKAVXSTI-LPEHRKFASA-N 203.282 -0.425 0 1 BBAF O=C(O)C[C@@H](O)Cc1nc2cncnc2[nH]1 586888594 IXGQFDHRZJHFEL-YFKPBYRVSA-N 222.204 -0.269 0 1 BBAF CC(=O)CC1=c2ccccc2=N[C@@H]2[C@H](O)CCN12 2356514703 KXAYDKYLAJBWKT-KGLIPLIRSA-N 244.294 -0.200 0 1 BBAF C/C(=C\CC[C@@](C)(O)[C@@H](O)CO)CO 15120790 WLZNCAXWAFHRLP-GNKRQNHBSA-N 204.266 -0.191 0 1 BBAF endogenous,in-man N[C@@H]1C(=O)NC(=O)N(Cc2ccccc2)C1=O 203708556 KFUHKMYREUGMSV-MRVPVSSYSA-N 233.227 -0.408 0 1 BBAF CO[C@H]1O[C@H](C)[C@H](N(C)C(C)=O)[C@](C)(O)[C@H]1O 238771576 WJXSXWBOZMVFPJ-VUVUWQJZSA-N 247.291 -0.664 0 1 BBAF COC(=O)[C@@H](CO)[C@@H]1C(CO)=C(C)C[C@H]1O 1857618729 GELIXBBRVFNMOP-AEJSXWLSSA-N 230.260 -0.543 0 1 BBAF COC[C@@H]1C[C@H](NC2CCOCC2)[C@@H](O)[C@H]1O 2356467858 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COC(=O)[C@@H]1[C@H](O)OC[C@@H]2[C@H](C)[C@@H](O)C[C@H]21 2356512116 NBJRYDDSTNUCAJ-MOQKELMUSA-N 230.260 -0.243 0 1 BBAF O=c1oc(O)ccc1[C@@H]1C[C@@H](O)[C@H](CO)O1 34591402 DYSMGRSFBBFZSU-CSMHCCOUSA-N 228.200 -0.471 0 1 BBAF Cc1ccnc2[nH]c([C@@H](O)[C@H](O)C(=O)O)nc12 586886852 HDOVRKAQUUMBRI-BQBZGAKWSA-N 237.215 -0.255 0 1 BBAF Cc1nnc2nnc(N3CCOCC3)nn12 1772629881 WPUFTJRYPXJLGL-UHFFFAOYSA-N 221.224 -0.941 0 1 BBAF COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](CO)C=C[C@@H]12 87723215 XTKPPGOIXYXHKF-YRCORFKGSA-N 226.228 -0.197 0 1 BBAF NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1 95869422 QPFUQHRKAPXHIZ-GMTAPVOTSA-N 242.319 -0.230 0 1 BBAF O=C(O)C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1 95886779 UPNXSRPOUHAKIC-QCLAVDOMSA-N 245.275 -0.642 0 1 BBAF OCc1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1 586893176 WNWBBYXQQYNPFG-VHSXEESVSA-N 238.243 -0.558 0 1 BBAF O[C@H]1C=C[C@@H](NC2CCCCC2)[C@H](O)[C@H]1O 653747670 GFWWZGUCMPVXAY-RHYQMDGZSA-N 227.304 -0.070 0 1 BBAF CO[C@@H]1C=C(CO)[C@H]2[C@H]1C(C(=O)O)=CC[C@H]2O 2356608109 DKHUMXGLEVQQSJ-DBIOUOCHSA-N 240.255 -0.058 0 1 BBAF CC(C)[C@@H]1NC(=O)[C@H]([C@H](C)O)NC1=O 2356790532 FRRDNUIIZDKPFD-ACZMJKKPSA-N 200.238 -0.994 0 1 BBAF Cc1nc2ncnn2c(O)c1NCC(N)=O 20156406 NUTXIBIBZSYOMO-UHFFFAOYSA-N 222.208 -0.964 0 1 BBAF CC(C)O[C@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O 26178580 CHHHNHSPFUPWHC-GCHGDONOSA-N 218.205 -0.542 0 1 BBAF CC(C)N1C=CC=C2C(=O)N[C@@H](N)N=C21 27424410 UYEHZVYJLCINRQ-JTQLQIEISA-N 206.249 -0.079 0 1 BBAF C[C@@H](O)[C@H](Nc1cc(Cl)nc(N)n1)C(=O)O 82060641 SFHBFSOJBZNNPH-CVYQJGLWSA-N 246.654 -0.042 0 1 BBAF O=C(O)c1nonc1NCn1cncn1 1857621044 WSUHRCSOJHJMJM-UHFFFAOYSA-N 210.153 -0.571 0 1 BBAF C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CCC1=O 1624957 KRPHWGDCZWDBNJ-SVGQVSJJSA-N 242.206 -0.058 0 1 BBAF COC(=O)/C=C/CC(=O)NS(C)(=O)=O 1638822 UDIATDIWUPAQKD-HWKANZROSA-N 221.234 -0.819 0 1 BBAF O=c1ccn(C[C@@H]2CC[C@H](CO)C2)c(=O)[nH]1 40584456 RVOWCRUJJQWQLH-BDAKNGLRSA-N 224.260 -0.055 0 1 BBAF O[C@H]1[C@H](O)CN[C@@H](Cc2ccccc2)[C@H]1O 58638590 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14588512 NKYSPMJOKCOMFJ-SIVIVCJJSA-N 204.266 -0.502 0 1 BBAF endogenous,in-man O=c1[nH]cnc2ncn([C@@H]3CC[C@H](CO)O3)c12 29339755 UPPMKOFQXYVCLT-RQJHMYQMSA-N 236.231 -0.211 0 1 BBAF CC(=O)[C@H](C)CNC(=O)CC[C@H](N)C(=O)O 95911745 FQJHWLZSUKQJFA-SVRRBLITSA-N 230.264 -0.480 0 1 BBAF biogenic,in-vitro Nc1ncnc2c1ncn2[C@H]1C[C@H](CO)CO1 1626779 SYBMTGKJDWJTQS-RNFRBKRXSA-N 235.247 -0.064 0 1 BBAF O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C[C@@H](C(=O)O)[C@@H]1O2 25977561 VILUPVHBJMWDJU-TVIMKVIFSA-N 230.172 -0.740 0 1 BBAF C[C@H](N)C(=O)N1CCC[C@@H]1P(=O)(O)O 26290666 QFHRCQQBMCSLDS-WDSKDSINSA-N 222.181 -0.540 0 1 BBAF CCCCN1[C@@H]2CC[C@@]1(O)[C@@H](O)[C@H](O)[C@H]2CO 66100694 QWJDIYVWDIRBLX-MTVMDMGHSA-N 245.319 -0.717 0 1 BBAF Cc1ncc(Cn2cc(CCO)nn2)c(N)n1 144869604 NOERNUYYYHTDDC-UHFFFAOYSA-N 234.263 -0.458 0 1 BBAF Cc1nccc2[nH]c([C@@H](O)[C@H](O)CO)nc12 586886556 BEMWNNHTMIUEHS-APPZFPTMSA-N 223.232 -0.347 0 1 BBAF Nc1ccn([C@H]2O[C@@H](CO)C[C@@H]2F)c(=O)n1 2572649 LTDCCBLBAQXNKP-CHKWXVPMSA-N 229.211 -0.557 0 1 BBAF N#[N+]/C=C(\O)CC[C@H](N)C(=O)NCC(=O)O 38191717 VPDVLTSZIOINRN-LMXCLXGDSA-O 229.216 -0.453 0 1 BBAF Cn1[nH]c([C@@H]2CCCN(C(=O)CO)C2)cc1=O 72381971 AQYDITCITPNRDP-MRVPVSSYSA-N 239.275 -0.588 0 1 BBAF NC1=NC(=O)[C@@H]2NC=C(Cc3ccccc3)[C@H]2N1 100752884 KOYYLBYJCJEJKF-GHMZBOCLSA-N 242.282 -0.102 0 1 BBAF CN[C@H]([C@H](O)c1ccc(O)cc1)S(=O)(=O)O 2356330327 IHOFIRRZRGGHFA-BDAKNGLRSA-N 247.272 -0.141 0 1 BBAF C[C@H]1[C@H]2C[C@@H](O)[C@](C)(O)[C@@H]2CO[C@H]1O 2356523855 HQVHKNQKXHNPKP-IHICSVBISA-N 202.250 -0.281 0 1 BBAF CCc1cn([C@@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O 27705834 MCKZMXMWYDOXBL-IUCAKERBSA-N 240.259 -0.231 0 1 BBAF CC1=CC[C@H](C2=CC(=O)O[C@@H]2O)O[C@H]1O 40698573 DLLVMVTURUISEV-QNSHHTMESA-N 212.201 -0.158 0 1 BBAF NS(=O)(=O)c1cn(CC2CC2)ccc1=O 95563808 IGODEUMNQYPPKA-UHFFFAOYSA-N 228.273 -0.094 0 1 BBAF CC(C)(O)[C@H](O)CC1=C[C@H](O)[C@](C)(O)C[C@@H]1O 2356539711 XSNZMIDQZYGOBQ-MIZYBKAJSA-N 246.303 -0.689 0 1 BBAF NC1=NC[C@@H](Cc2cc(O)cc(O)c2)C(N)=N1 13757724 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CC(C)N[P@@](=O)(O)OC[C@H](N)C(=O)O 58638655 UFRVALQULWCEQX-YFKPBYRVSA-N 226.169 -0.487 0 1 BBAF in-vitro NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1 95869323 QPFUQHRKAPXHIZ-DCAQKATOSA-N 242.319 -0.230 0 1 BBAF C/C=C/[C@@H]1O[C@H]2[C@H](C)OC(=O)[C@H]2[C@H](O)[C@H]1O 238766884 FSPSHRLHLBMPJA-CUSOALDESA-N 228.244 -0.387 0 1 BBAF O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)C1CCC1 2356817458 DLCDBEPPEZDLBC-ZYUZMQFOSA-N 227.260 -0.570 0 1 BBAF O[C@H]1C=C[C@H](NCc2ccccc2)[C@@H](O)[C@@H]1O 28475868 KBEJCSPRYFMBJJ-WUHRBBMRSA-N 235.283 -0.203 0 1 BBAF CCONC(=N)NCCC[C@H](N)C(=O)O 95920513 RVVPNRVWAPOQMA-LURJTMIESA-N 218.257 -0.756 0 1 BBAF in-vitro C/C=C/[C@H]1[C@@H]2C[C@@]3(O)O[C@@](C)(O2)C(=O)[C@@H]1[C@@H]3O 238756362 APIXJZVCGREBPH-YNVMBODNSA-N 240.255 -0.038 0 1 BBAF CC1=CO[C@H](O)[C@H]2[C@@]1(O)[C@@H](O)C[C@@]2(C)O 2356456154 SXKIILGVHGTQEZ-LRPJSKTQSA-N 216.233 -0.898 0 1 BBAF COCCNC(=O)c1ccc2c(c1)no[n+]2[O-] 1580118 UQLDLNFTEQYDHD-UHFFFAOYSA-N 237.215 -0.163 0 1 BBAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](F)[C@H](CO)O2)cc1F 1842565 BTDNMVIVIFYUGE-PIYBLCFFSA-N 248.185 -0.706 0 1 BBAF CCCn1c(=O)n(CCO)c(=O)c2[nH]cnc21 13827049 PPKCADWHBHKMRY-UHFFFAOYSA-N 238.247 -0.711 0 1 BBAF CCCN1C=CC=C2C(=O)N[C@@H](N)N=C21 27428075 GMLQXCJLQFOMRX-JTQLQIEISA-N 206.249 -0.077 0 1 BBAF O=C(O)[C@@H](Oc1cccnc1)[C@@H](O)C(=O)O 2356660211 CCVJOCVENMZDAM-RQJHMYQMSA-N 227.172 -0.641 0 1 BBAF C[C@@H]1OC(=O)[C@@H]2C[C@](O)([C@@H](C)O)O[C@@H]12 2356846962 OSHDOVSHADANKN-SDBNBOCMSA-N 202.206 -0.594 0 1 BBAF CNC(=O)N1C[C@@H]1C1=N[C@H](C(=O)O)CS1 28105293 LYOCFPGHDNDHDL-NRTWQHFZSA-N 229.261 -0.392 0 1 BBAF N[C@@H](C[C@@H]1CC(CCC(=O)O)=NO1)C(=O)O 1772607103 MLEQHOUDFOGUEK-BQBZGAKWSA-N 230.220 -0.202 0 1 BBAF COC(=O)[C@@H]1OC(=O)C[C@H]1OC(C)=O 2356518946 IANRRJBWWYZTPP-IYSWYEEDSA-N 202.162 -0.593 0 1 BBAF CCCCN[C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26670933 VEFFJLJNXUYJBT-FBDQPXRJSA-N 217.309 -0.133 0 1 BBAF CCOC(=O)C1=C(NC)N=CN2CCN=C12 45291625 KBPPYZNINSXFJY-UHFFFAOYSA-N 222.248 -0.264 0 1 BBAF COC(=O)CC(=O)C[C@H]1CN(C)C[C@H]1O 59065398 HJANBNTTXAMMKB-IONNQARKSA-N 215.249 -0.569 0 1 BBAF in-vitro Nc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 101973735 HQBUWQRFTRTKQU-UHFFFAOYSA-N 218.216 -0.428 0 1 BBAF Cc1ccnc2[nH]c([C@H](O)[C@@H](O)CO)nc12 586890403 OBJNESCSNRXTGY-POYBYMJQSA-N 223.232 -0.347 0 1 BBAF CCC1(CC=CC(=O)O)C(=O)NC(=O)NC1=O 2356708126 FMWVMGMFWQCXMW-UHFFFAOYSA-N 240.215 -0.220 0 1 BBAF CO[C@@H]1C(=O)O[C@H]([C@H](O)C=CC(C)C)[C@@H]1O 2356442409 BHBCJEWOTYVESN-RGOKHQFPSA-N 230.260 -0.139 0 1 BBAF CC[C@@H](C(N)=O)N1C[C@H](CO[N+](=O)[O-])CC1=O 13559081 NNDLJCGSVUKDRH-RQJHMYQMSA-N 245.235 -0.693 0 1 BBAF O=c1nc[nH]c2c1nnn2C[C@@H]1CC[C@@H](CO)C1 28635949 GHPLCRDHDBNIGR-HTQZYQBOSA-N 249.274 -0.077 0 1 BBAF O=P(O)(O)O[C@H]1CC[C@@H](CO)[C@H]1O 29564380 JXOISXROZPORMM-HCWXCVPCSA-N 212.138 -0.773 0 1 BBAF N[C@@H](CSCCS(=O)(=O)O)C(=O)O 32304083 BVNVKGQFBDNXFU-BYPYZUCNSA-N 229.279 -0.981 0 1 BBAF in-vitro O=C(O)[C@@H](O)[C@@H](O)c1nc2cccnc2[nH]1 586893646 WFDKFWGDHDNKRR-RITPCOANSA-N 223.188 -0.563 0 1 BBAF CNC(=O)[C@@H]1C[C@@H]1c1nc2c(O)ncnc2[nH]1 587235287 MVPXYJXNIMXYTD-CRCLSJGQSA-N 233.231 -0.092 0 1 BBAF OC(C[C@@H]1COCCO1)C[C@@H]1COCCO1 28714536 PBSGLUVHMQVQOI-GHMZBOCLSA-N 232.276 -0.042 0 1 BBAF CC(C)[C@H](N)C(=O)NC(CCC(N)=O)=C(O)O 100388796 MWASZALLVHRTQV-QMMMGPOBSA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro CC1=C(CO)[C@H](CC(=O)O)[C@H](O)[C@H]1O 2356782488 FJPGIAPDXODWOR-HQLVHBAOSA-N 202.206 -0.879 0 1 BBAF Nc1nc(N)c2nnn([C@@H]3CC[C@H](CO)C3)c2n1 1612916 XVVDNPNNTOBKDF-NTSWFWBYSA-N 249.278 -0.281 0 1 BBAF NC1=NC(=O)[C@H]2NC=C(Cc3ccccc3)[C@H]2N1 100752889 KOYYLBYJCJEJKF-MNOVXSKESA-N 242.282 -0.102 0 1 BBAF N=c1[nH]cc2nc([C@@]3(N)CCOC3)nc-2[nH]1 587248118 DMUIBFYAEJFRCG-SECBINFHSA-N 220.236 -0.709 0 1 BBAF C[C@]1(O)C[C@H](O)[C@]2(O)C=CC[C@H](O)[C@H]12 2356328906 LOYYYHMSMRAFTR-GENCIFFESA-N 200.234 -0.830 0 1 BBAF CC1(C)O[C@@H]2[C@H](O)[C@@H](CO)O[C@@]2(C(F)F)O1 31901434 XJISWBRFPIQWMB-MWKIOEHESA-N 240.202 -0.149 0 1 BBAF CC[C@](N)(CSCCNC(=N)N)C(=O)O 1772603677 IKVQMUODLVUKII-QMMMGPOBSA-N 234.325 -0.605 0 1 BBAF CC=C[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@@H]1O 2356531645 HKZCFYIVMLZKKX-POYYFJLXSA-N 242.227 -0.798 0 1 BBAF Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)c1F 27101422 HGNWWBITVQKTJN-XLPZGREQSA-N 244.222 -0.790 0 1 BBAF CCOC(=O)N1[C@@H](C)C1(C(=O)OC)C(=O)OC 28530164 KBCAZPFCOCQRPW-OCAOPBLFSA-N 245.231 -0.068 0 1 BBAF C[C@@H](C(N)=O)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 36383561 XBMDEDDVYZJNRU-VRGHQRLXSA-N 234.255 -0.333 0 1 BBAF N[C@]1(C(=O)O)C[C@@](C(=O)O)([C@@H]2C[C@H]2C(=O)O)C1 100915620 NODBIMHNHGDOAW-YSUNZFGCSA-N 243.215 -0.646 0 1 BBAF CC[C@H](C)CNC(=O)[C@@H](O)C[C@H](N)C(=O)O 238740243 WTYNCKUPEBKPHK-FXQIFTODSA-N 232.280 -0.688 0 1 BBAF C[C@H](O)C[C@@]12COC[C@@H](C[C@@H]1O)C(=O)O2 238744539 FLEGSIOUCMKIGT-PYHGXSLLSA-N 216.233 -0.550 0 1 BBAF COC[C@H](COP(=O)(O)O)OC 201523509 JUUMLPWQPOUBNM-RXMQYKEDSA-N 200.127 -0.243 0 1 BBAF in-vitro CC(C)O[P@](=O)(O)OC[C@H](N)C(=O)O 6364759 DALHHSOTZKMXMV-YFKPBYRVSA-N 227.153 -0.060 0 1 BBAF in-vivo O=c1[nH]c(=O)n2nc(Cc3ccccc3)nc2[nH]1 96282969 PCYOLXSEEPZFSV-UHFFFAOYSA-N 243.226 -0.303 0 1 BBAF O=c1c(F)cn([C@@H]2CCCO2)c(=O)n1CO 28966455 JDDDDOBTZSUOHS-ZETCQYMHSA-N 230.195 -0.592 0 1 BBAF COC(=O)[C@@H]1C(=O)OC[C@@H]2[C@@H](C)C[C@@H](O)[C@H]12 299822195 HOCWUSRMVMEQGS-XDQCBXAXSA-N 228.244 -0.035 0 1 BBAF CO[C@@H]1[C@@H]2CO[C@@H](O2)[C@H](OC)[C@@H]1OC 4143693 ZZSLTIGBKYUBSG-CBHQDSPSSA-N 204.222 -0.214 0 1 BBAF CNC(=S)N1CCN(C(C)=O)C1=S 5855371 DSDKEXPYZIMSCM-UHFFFAOYSA-N 217.319 -0.060 0 1 BBAF O[C@H]1CO[C@@H](Nc2ccccc2)[C@H](O)[C@H]1O 164382287 KDWDKNMYEVXZLV-UKKRHICBSA-N 225.244 -0.463 0 1 BBAF CCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO 28397378 KRNOSIJCJVCXKU-FIQHERPVSA-N 247.335 -0.674 0 1 BBAF CC[C@@]1(CO)CO[C@H](CC(=O)O)CN1 29328935 YADOKCLZAIDRMN-VXNVDRBHSA-N 203.238 -0.409 0 1 BBAF Cc1cn([C@@H]2CO[C@@H](CO)S2)c(=O)[nH]c1=O 29412712 GGTPCAVZUYRRNL-NKWVEPMBSA-N 244.272 -0.575 0 1 BBAF NCCCCC(NC(=O)CN)=C(O)O 69486928 LRMUAXSEUBUCGK-UHFFFAOYSA-N 203.242 -0.525 0 1 BBAF endogenous,in-vitro CNC(=O)[C@@H]1C[C@@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587235343 NWIVPCNNTJIZQK-CRCLSJGQSA-N 232.247 -0.433 0 1 BBAF CC(=O)O[C@H](C)[C@@H]1O[C@@H]2CC(=O)O[C@H]2[C@@H]1O 2356601464 WUHFOIPFQKEGNR-TXSYMZSVSA-N 230.216 -0.618 0 1 BBAF CC(=CCC[C@](C)(O)[C@H](O)CO)CO 2356603065 WLZNCAXWAFHRLP-ZJUUUORDSA-N 204.266 -0.191 0 1 BBAF O[C@H]1CN[C@H](CNCc2cccs2)[C@@H]1O 26568477 OKMVGPCMRNTUSN-UTLUCORTSA-N 228.317 -0.469 0 1 BBAF OCC[C@]1(CO)CC[C@H](CO)C[C@H]1O 2356397655 GTYDEUZIKIEUMD-AEJSXWLSSA-N 204.266 -0.499 0 1 BBAF C[C@@H]1CC[C@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1 8801894 QFIGEICYFVBHEQ-ZKKRXERASA-N 232.276 -0.225 0 3 BBAF C(Nn1cnnc1)=C1N=c2ccccc2=N1 13124248 GNSKRDLBNCRMFU-UHFFFAOYSA-N 212.216 -0.427 0 3 BBAF Cc1cc(=O)n2ncc(C(N)=S)c2[nH]1 957880330 LYLOYKCGDJZIAR-UHFFFAOYSA-N 208.246 -0.035 0 1 BBAF Nc1ccn(CCOCP(=O)(O)O)c(=O)c1 26181529 BCVHXLKLZHWCOX-UHFFFAOYSA-N 248.175 -0.418 0 1 BBAF Cc1cc2[nH]c(=O)n(C(=O)[C@@H](N)CO)c2cc1C 27442931 WJHONNMIFNCFJF-QMMMGPOBSA-N 249.270 -0.094 0 1 BBAF COC(=O)[C@@H]1C[C@H](CSC(C)=O)NC(=O)N1 28767036 ZPQHSGMKGFJGGB-RQJHMYQMSA-N 246.288 -0.121 0 1 BBAF C[P@](=O)(CCC(=O)OCCO)OCCO 34546864 FIJVNCLTSDTHSH-OAHLLOKOSA-N 240.192 -0.171 0 1 BBAF CNNc1ccncc1S(N)(=O)=O 49808082 CKTSHDQZQGLANI-UHFFFAOYSA-N 202.239 -0.725 0 1 BBAF in-vivo C[C@@H]1C(=O)CO[C@@H]2[C@@H]1C[C@H](O)[C@]2(C)O 2356538319 AKSVFQUZZNWLCZ-STCDKJGWSA-N 200.234 -0.278 0 1 BBAF C[C@H](O)[C@@H]1C(=O)OCC2=C1CCOC2=O 238749897 YMHFOVZNDVWJCE-XNCJUZBTSA-N 212.201 -0.216 0 1 BBAF N=C1NC[C@H](CO)N1CCc1cccnc1 1857628139 YPNOTFAUEIKCKT-SNVBAGLBSA-N 220.276 -0.175 0 1 BBAF C[C@H](O)[C@H](C)[C@H](O)[C@]1(C)OC(=O)[C@@H](C)[C@@H]1O 2356403402 HNZKRSKSIABLNS-CURTWERRSA-N 232.276 -0.323 0 1 BBAF CNc1ncnc2c1ncn2C[C@@H](O)CO 34819308 CEXTXGSEGJZILR-ZCFIWIBFSA-N 223.236 -0.779 0 1 BBAF Cc1cc(=O)[nH]c(=O)n1[C@@H]1C=C[C@@H](O)C1 95577870 GBMIPVMEEVKWIO-HTQZYQBOSA-N 208.217 -0.293 0 1 BBAF COC(=O)[C@H]1[C@H]2C[C@H](O)[C@@H](C)[C@H]2CO[C@H]1O 2356512119 NBJRYDDSTNUCAJ-USOVHJGOSA-N 230.260 -0.243 0 1 BBAF O=c1[nH]cnc2c(CN3CC[C@H]3CO)c[nH]c12 14977923 QFAPYNGTGQGBFQ-QMMMGPOBSA-N 234.259 -0.182 0 1 BBAF O=C(CO)NCCNC[C@H](O)c1ccccc1 40504573 KFQMQKPNDZBHKS-NSHDSACASA-N 238.287 -0.582 0 1 BBAF CO[C@H](CO)[C@@H]1C(=O)O[C@H](C=C(C)C)[C@H]1O 238786712 TWAHWPCNNRTMPM-DOLQZWNJSA-N 230.260 -0.138 0 1 BBAF CC(=O)O[C@H](C)[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@@H]1O 2356601466 WUHFOIPFQKEGNR-YVQLMWOISA-N 230.216 -0.618 0 1 BBAF Nc1nccc2c1nnn2[C@@H]1CO[C@@H](CO)C1 27109394 ZUSGSKCSORGFBF-NKWVEPMBSA-N 235.247 -0.269 0 1 BBAF Cc1cn([C@@H]2C[C@H](CO)C[C@@H]2O)c(=O)[nH]c1=O 5022777 UOMIFHHXGMACGF-YIZRAAEISA-N 240.259 -0.851 0 1 BBAF O=C(O)[C@H](O)c1cccc([C@@H](O)C(=O)O)c1 28979305 YSUHBROHWRSYSF-HTQZYQBOSA-N 226.184 -0.077 0 1 BBAF CNS(=O)(=O)n1cnc2c(=S)[nH]cnc21 95603287 AVPRRMBHXBGDHT-UHFFFAOYSA-N 245.289 -0.199 0 1 BBAF CN(C)C(=O)Cc1nc2c(N)ncnc2[nH]1 587196642 AQVDXAXXUYBXLN-UHFFFAOYSA-N 220.236 -0.434 0 1 BBAF CCCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O 653754334 ROQKGLGQJXFDJL-RCWTZXSCSA-N 215.293 -0.213 0 1 BBAF CC(NC(=O)[C@@H](N)CCC(=O)O)=C(O)O 69486797 FWHTVYZUMFSLQJ-YFKPBYRVSA-N 218.209 -0.400 0 1 BBAF endogenous,in-vitro CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 143587863 GXRMYPOLRBDRDB-BZNPZCIMSA-N 206.238 -0.758 0 1 BBAF COC[C@@H]1O[C@H](O)[C@@H](OC)[C@@H](OC)[C@H]1OC 238733875 AQWPITGEZPPXTJ-WYCDGMCDSA-N 236.264 -0.605 0 1 BBAF O=C(O)[C@H]1C(c2nc3ncc[nH]c-3n2)[C@@H]1C(=O)O 587970360 GEPLEZLPNUIETG-WHFBIAKZSA-N 248.198 -0.197 0 1 BBAF C=C(O[C@@H]1C=CC=C(C(=O)O)[C@@H]1O)C(=O)O 3869999 NTGWPRCCOQCMGE-SFYZADRCSA-N 226.184 -0.088 0 1 BBAF in-vitro,metabolite NNC1=NC(=O)/C(=C/c2ccccc2O)N1 6567707 ZQWSTWAHDJCBPC-ALCCZGGFSA-N 218.216 -0.318 0 1 BBAF O[C@H]1CN[C@H](CNCc2cccs2)[C@H]1O 22930389 OKMVGPCMRNTUSN-KXUCPTDWSA-N 228.317 -0.469 0 1 BBAF COc1c(N[C@H]2C=C[C@@H](CO)C2)c(=O)c1=O 200029242 RSNGWCCJAMSCOO-RQJHMYQMSA-N 223.228 -0.360 0 1 BBAF 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245.242 -0.394 0 1 BBAF COC(=O)C(=O)N[C@@H](CC(C)C)C(=O)OC 26640017 CWKLZJLKXISRCM-ZETCQYMHSA-N 231.248 -0.137 0 1 BBAF C[C@H](O)[C@H](N)C(=O)NC(CCCCN)=C(O)O 100388298 GSYMTLKCWCEZAJ-XPUUQOCRSA-N 247.295 -0.775 0 1 BBAF endogenous,in-vitro CNC(=O)SC[C@H](C(=O)O)[C@H](N)C(=O)O 26277915 FSUHCXBOQCVKIY-IMJSIDKUSA-N 236.249 -0.828 0 1 BBAF O=c1[nH]cnc2c(CN3CC[C@@H](O)C3)c[nH]c12 89470126 CPZNXJCCUIMBNR-MRVPVSSYSA-N 234.259 -0.182 0 1 BBAF N[C@@H]1CCCC[C@H]1NC[C@H](N)P(=O)(O)O 653864131 JQPUWMCHQHVQGE-BWZBUEFSSA-N 237.240 -0.692 0 1 BBAF C[C@@H]1NC(=O)N(CCCN2[CH]NC=C2)C1=O 2356859640 AVVXYIVOOOWIAG-QMMMGPOBSA-N 223.256 -0.188 0 1 BBAF Nc1nc(=O)c2nnn([C@H]3C=C[C@@H](CO)C3)c2[nH]1 5600574 RUAULEQHVHTHQG-RITPCOANSA-N 248.246 -0.794 0 1 BBAF C[C@@]1(n2ccc(N)nc2=O)CS[C@@H](CO)O1 25996716 RLBZPHGEQPJSBX-CBAPKCEASA-N 243.288 -0.420 0 1 BBAF O=C(O)C(CCC[C@H](O)c1ncn[nH]1)C(=O)O 27634792 VIVKVPGNQGCURM-LURJTMIESA-N 243.219 -0.206 0 1 BBAF CN/C(=C\[N+](=O)[O-])NC[C@H]1CCO[C@@H]1OC 103291944 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RJINRNDWOXJPOK-UHFFFAOYSA-N 208.229 -0.332 0 3 BBAF Nc1nc(=O)n([C@@H]2C=C(F)[C@H](CO)O2)cc1F 3581688 ZLPXROLFQUPNHI-BQBZGAKWSA-N 245.185 -0.292 0 1 BBAF CNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 4009352 JGCHIIWIPAJPHC-OXMRFTEPSA-N 234.255 -0.461 0 1 BBAF C[C@]1(CP(=O)(O)O)C[C@@]1(N)C(=O)O 87722606 VKGBEJPFZRAXTN-PHDIDXHHSA-N 209.138 -0.644 0 1 BBAF NC/C=C\Cn1cnc2c(=O)[nH]cnc21 103294108 PAGPTZGVNOHZQX-UPHRSURJSA-N 205.221 -0.366 0 1 BBAF C[C@@H]1CC(=O)N=C2N=c3ccccc3=C(O)N21 517417 JKXORZZKAYMBJU-SSDOTTSWSA-N 229.239 -0.080 0 1 BBAF biogenic O=C(O)C(=O)C[C@]1(C(=O)O)C=C[S@@](=O)CC1 13539790 CASDQHBWCWAVHW-FVMDXXJSSA-N 246.240 -0.233 0 1 BBAF in-vitro C[C@H](NCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O 13599892 KWVWNDUVOWLFFV-BQBZGAKWSA-N 244.247 -0.875 0 1 BBAF N[C@@H](Cc1c(-c2ccccn2)o[nH]c1=O)C(=O)O 13780067 HLLHATMIFIDOOV-ZETCQYMHSA-N 249.226 -0.016 0 1 BBAF NC(=O)c1cncc(N2C[C@@H]3C[C@@H]2CN3)c1 100068377 IYNBYHMSSSABOB-WCBMZHEXSA-N 218.260 -0.269 0 1 BBAF Cc1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2n1 586887133 HPBPEIPZDLTFID-RNFRBKRXSA-N 237.215 -0.255 0 1 BBAF COC[C@H](O)[C@H](OC)[C@@H](OC)[C@@H](CO)OC 2356585251 JRENDKNOMRUMBT-JXUBOQSCSA-N 238.280 -0.969 0 1 BBAF C[C@H]1CN(O)[C@@H]2CCc3c(no[n+]3[O-])[C@@]12O 13590607 VHHYIVAIZVRWGA-MTQIGAJGSA-N 227.220 -0.849 0 1 BBAF NCC(=O)Nc1ccc(S(N)(=O)=O)cc1F 13800436 XEGPEHSCCFHDOS-UHFFFAOYSA-N 247.251 -0.630 0 1 BBAF COC(=O)[C@H]1COC(=O)[C@@H]2[C@@H]1[C@H](O)C[C@]2(C)O 238764182 OBLNJNBQSMDQKK-MMNVZLKDSA-N 244.243 -0.920 0 1 BBAF CC=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2[C@H](O)[C@@H]1O 2356442518 FSPSHRLHLBMPJA-AZDAQJLHSA-N 228.244 -0.387 0 1 BBAF CC(C)OC[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 27518714 CBKWSFVHFUICDD-LURJTMIESA-N 239.279 -0.017 0 1 BBAF N[C@@H]1C=CN(/C=C2/C[C@@]2(F)CO)C(=O)N1 40914246 QHWGCYGCPDIKQZ-JSCIZMSRSA-N 213.212 -0.202 0 1 BBAF C[C@@H]1CCC[C@@H]2[C@H](O)[C@@H](O)[C@@H](CO)N12 2356430608 WWCHNEZLPVURTG-VFCFLDTKSA-N 201.266 -0.674 0 1 BBAF N[C@H](Cc1cnc[nH]1)C(=O)NC=C(O)O 69487064 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CO[C@H]1[C@H]2CO[C@@H](O2)[C@H](OC)[C@@H]1OC 100083381 ZZSLTIGBKYUBSG-WUNNTHRKSA-N 204.222 -0.214 0 1 BBAF O=C(c1ccc2no[n+]([O-])c2c1)N1CCOCC1 5865507 SOCVGDAOUUNKNA-UHFFFAOYSA-N 249.226 -0.066 0 1 BBAF O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)CC1 8664063 AFCOESRWEAFCHQ-NTSWFWBYSA-N 238.132 -0.370 0 1 BBAF CC(=O)c1c(C)nn(CC(=O)O)c(=O)c1N 13797658 UZGPQIVUOSYUEX-UHFFFAOYSA-N 225.204 -0.579 0 1 BBAF CCN=c1nc(N)c2nc[nH]c2c(N)n1 653850121 XEMQVBAZGNEOSI-UHFFFAOYSA-N 205.225 -0.562 0 1 BBAF CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1 40449697 WITZMRTVNXDDGX-VGMNWLOBSA-N 228.248 -0.616 0 1 BBAF O=C(O)C=CC(=CC(=O)O)[C@H](O)CC(=O)O 2356345442 QZBAPOXIHSUTHJ-ZCFIWIBFSA-N 230.172 -0.526 0 1 BBAF C[C@@H]1C[C@H](O)[C@H](O)C=C[C@H](O)CC(=O)O1 2356630307 KYLGPSQYGNCTQJ-XAVMHZPKSA-N 216.233 -0.649 0 1 BBAF CC[C@H](C)[C@H]1NC(=O)[C@@H](CCCO)NC1=O 2356800259 PWIAWDVLQXARBI-DJLDLDEBSA-N 228.292 -0.212 0 1 BBAF CO[C@H]1O[C@H](COP(=O)(O)O)[C@@H](F)[C@@H]1O 27763374 MXBRZMDOXKAGTO-ZXXMMSQZSA-N 246.127 -0.834 0 1 BBAF O=C1N[C@H](O)C(F)=CN1[C@H]1C=C[C@@H](CO)O1 27990948 SGJFOBZWJDYVQZ-UIISKDMLSA-N 230.195 -0.586 0 1 BBAF C[C@H]1[C@@H](C(=O)O)NCC[C@H]1CP(=O)(O)O 29313802 ZLVPCMSVENTMIA-VQVTYTSYSA-N 237.192 -0.137 0 1 BBAF COc1nc(=O)n(C)c(C=C(CO)CO)c1C 95921304 TVEZWTMUGAPERI-UHFFFAOYSA-N 240.259 -0.535 0 1 BBAF in-vitro CC(=O)OCCN1CCN/C1=C\[N+](=O)[O-] 103206938 KHUYVTAWPFOXTP-SOFGYWHQSA-N 215.209 -0.470 0 1 BBAF OC[C@H](O)[C@@H](O)c1nc2c(Cl)ccnc2[nH]1 586886656 GKAVKXUUTFQSOL-CAHLUQPWSA-N 243.650 -0.002 0 1 BBAF C[C@H]1C=C[C@@H](C)N1CC(=O)NC1=NCCN1 29339351 KNBFRFBGXNEJEH-DTORHVGOSA-N 222.292 -0.289 0 1 BBAF NC(=O)c1noc([C@H]2CN3CCC2CC3)n1 40466186 TVNSJVDDXTWOED-ZETCQYMHSA-N 222.248 -0.022 0 1 BBAF O=c1[nH]c(Cc2ccc3c(c2)nnn3O)no1 147819570 AIFSGKBMHFNKCB-UHFFFAOYSA-N 233.187 -0.064 0 1 BBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](N)[C@@H]1O 2356296340 LRZJAKVBICDMGS-ZJDVBMNYSA-N 225.248 -0.824 0 1 BBAF CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 3799255 KRNOSIJCJVCXKU-WRWGMCAJSA-N 247.335 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biogenic,in-vitro O=C(O)C[C@H](O)Cc1nc2cnncc2[nH]1 586890256 NOPUALDGVXBOTC-RXMQYKEDSA-N 222.204 -0.269 0 1 BBAF CCCCNC(=S)N1C[C@@H](O)[C@H](O)[C@H]1CO 1772590050 IVNBEGUEJZHZPO-IWSPIJDZSA-N 248.348 -0.941 0 1 BBAF C[N+]1=C(N)NC2=C3CCCC[C@H]3ON[C@@H]2C1 205717859 GEMJWLNKJLYOES-RKDXNWHRSA-O 223.300 -0.353 0 3 BBAF C[C@H](CO[N+](=O)[O-])NC(=O)[C@H]1CSC(=O)N1 29324300 FKXIFERJNLWUMJ-RFZPGFLSSA-N 249.248 -0.476 0 1 BBAF CN1C(=O)[C@@H](N)NC(=O)c2ccccc21 95562842 XSAZSGBNXVRZGK-QMMMGPOBSA-N 205.217 -0.322 0 1 BBAF OC[C@H](O)[C@@H](O)c1nc2ccnc(Cl)c2[nH]1 586892189 UDHWKDYGMGNQGT-CAHLUQPWSA-N 243.650 -0.002 0 1 BBAF C[C@H](O)[C@@H]1C=CC(=O)OC[C@@H]2COC(=O)[C@@H]2O1 2356552523 SVCVPZKOLVTUSY-PYHGXSLLSA-N 242.227 -0.593 0 1 BBAF CC=CC1=C(CO)[C@H](O)[C@H](O)[C@H]2OC(=O)O[C@H]12 2356800474 RAGJIXNTSUDXOF-AXTSPUMRSA-N 242.227 -0.509 0 1 BBAF Cn1c(=O)c2nc(N=O)n(C)c2n(C)c1=O 13480712 AXEHWGABOZWZHQ-UHFFFAOYSA-N 223.192 -0.631 0 1 BBAF C[C@]12C(=O)N(CCO)C(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1 1772590044 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CGJMAAGDQABEAL-JGVFFNPUSA-N 206.238 -0.710 0 1 BBAF CC=CC=C[C@H](O)[C@@]1(O)C(=O)OC[C@@H]1CO 2356561445 DJRFNTBRRNZMSP-ATZCPNFKSA-N 228.244 -0.624 0 1 BBAF O[C@H]1CN[C@@H](CNCc2ccco2)[C@@H]1O 26501046 PZXVNBNMCOTOGT-GUBZILKMSA-N 212.249 -0.937 0 1 BBAF NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1CCCC[C@H]1CO 49772058 FRWLHHQDOBSIMX-UXCLJVHYSA-N 249.318 -0.025 0 1 BBAF COC(=O)[C@@H]1[C@@H](O)O[C@H]2OC[C@@]3(O)C=C[C@H]1[C@H]23 84154188 QEGAWOPOQXLXMR-MCEKMFAVSA-N 242.227 -0.986 0 1 BBAF biogenic,in-vitro Cc1nccc(C[C@@H]2[C@H](N)C[C@H](O)[C@H]2CO)n1 2356479904 IDRJMLAUSQHVPC-YFKTTZPYSA-N 237.303 -0.356 0 1 BBAF CN1CN(C)C(=O)c2c(ncn2C)N(C)C1 2356864341 VTPXABIHFAGVJO-UHFFFAOYSA-N 223.280 -0.211 0 1 BBAF C=CNC(=N)NCCC[C@H](N)C(=O)O 103088436 PMPAWHRCOJMDFV-LURJTMIESA-N 200.242 -0.564 0 1 BBAF CC1=CO[C@@H](O)[C@@H]2[C@@](C)(O)C[C@@H](O)[C@]12O 238781887 SXKIILGVHGTQEZ-GRDBIXFFSA-N 216.233 -0.898 0 1 BBAF C[C@H](O)[C@@H]1/C=C\C(=O)OC[C@H]2COC(=O)[C@H]2O1 238783723 SVCVPZKOLVTUSY-AJYNPBDZSA-N 242.227 -0.593 0 1 BBAF C[C@H](C(=O)O)N1NC2=COCCN2C1=O 957743287 UUXMMXFEOVLLMY-RXMQYKEDSA-N 213.193 -0.469 0 1 BBAF COC[C@@H]1C[C@H](NC2CCOCC2)[C@H](O)[C@@H]1O 2356467856 HHJTTYSYVSDICS-IXLVHKGHSA-N 245.319 -0.488 0 1 BBAF N=C1NN/C(=C/Cc2ccccc2)C(=O)N1N 3426354 MKBQRYYVHCKNHQ-VQHVLOKHSA-N 231.259 -0.142 0 1 BBAF O=C1O[C@@H]2C[C@]3(C(=O)O)C[C@H]4[C@@H]2N4[C@@H]1C3 1772625142 XWPZPMCIGWTYLF-DQJWIFMESA-N 209.201 -0.398 0 1 BBAF CCOC(=O)[C@H]1C(=O)C[C@@H](C(=O)OCC)C1=O 2356682806 VFQSEABEIKTRLA-SVRRBLITSA-N 242.227 -0.113 0 1 BBAF CCC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OC 27657422 JNEIADDXOQJNKE-RNFRBKRXSA-N 246.263 -0.754 0 1 BBAF CC(C)C(NC(=O)[C@@H](N)CCC(N)=O)=C(O)O 69486793 MVXWUEFGCAHSBI-LURJTMIESA-N 245.279 -0.364 0 1 BBAF endogenous,in-vitro O=C(O)[C@H](O)[C@H](O)c1nc2cc(F)cnc2[nH]1 586886797 HBOACZNGIXRTMX-NTSWFWBYSA-N 241.178 -0.424 0 1 BBAF COC(=O)CCN1C(=O)C(=C(C)C)[C@H](O)C1=O 2356767965 JRKBJJFKWZYCEU-VIFPVBQESA-N 241.243 -0.384 0 1 BBAF O=C1NC(=O)C(CC2CCC(O)CC2)C(=O)N1 103235090 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O[C@@H]1[C@H](O)CN[C@@H]1CNCc1cccs1 26568474 OKMVGPCMRNTUSN-BBBLOLIVSA-N 228.317 -0.469 0 1 BBAF C[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]1NCc1ccccc1 38150412 YZCOUWUUEXAXAH-KABOQKQYSA-N 237.299 -0.123 0 1 BBAF CCCn1cnc(C[C@@H](NCCN)C(=O)O)c1 140164563 UVTMXVBQOPVNHA-SNVBAGLBSA-N 240.307 -0.163 0 1 BBAF N[C@@H](CCCCCC(O)(O)[C@@H]1CO1)C(=O)O 584904930 UAOBJHWYYLJIHG-YUMQZZPRSA-N 233.264 -0.572 0 1 BBAF in-vitro CC[C@H](O)[C@@H]1C[C@H](O)[C@H](O)C=CC=CC(=O)O1 2356327520 CCFGKQCUMWRNLA-VLEAKVRGSA-N 242.271 -0.093 0 1 BBAF C[C@H](O)[C@H](C)[C@H](O)[C@]1(C)OC(=O)[C@H](C)[C@@H]1O 2356403403 HNZKRSKSIABLNS-RGJNTOLQSA-N 232.276 -0.323 0 1 BBAF CO[C@@H]1[C@H](OC)O[C@H](C)[C@H](OC)[C@H]1NC(C)=O 2356435458 CWSBBCSCOGISCK-RPJMYOHSSA-N 247.291 -0.088 0 1 BBAF O=C(O)[C@H]1C[C@@]2(C(=O)O)C=C[C@@H](O)[C@H](C2)O1 6361569 KRZHNRULRHECRF-JTGULSINSA-N 228.200 -0.380 0 1 BBAF in-vitro CCN(CC)Cc1nnc2nc(N)nc(N)c2n1 13537687 YQHZTGWSLGCDMD-UHFFFAOYSA-N 248.294 -0.179 0 1 BBAF Nc1nnc2n1Nc1nc3nonc3nc1N2 82053384 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13351686 ZGHBXSRYRMJDRC-UHFFFAOYSA-N 221.220 -0.845 0 1 BBAF CNC(=O)SC[C@@H](C(=O)O)[C@H](N)C(=O)O 26277920 FSUHCXBOQCVKIY-DMTCNVIQSA-N 236.249 -0.828 0 1 BBAF OC[C@@H](O)[C@H](O)c1nc2ccc(Cl)nc2[nH]1 586891908 RGKACNDDELQMRD-VDTYLAMSSA-N 243.650 -0.002 0 1 BBAF C[C@@H](C(=O)O)N1NC2=COCCN2C1=O 957743288 UUXMMXFEOVLLMY-YFKPBYRVSA-N 213.193 -0.469 0 1 BBAF C[C@H](NCCN[C@H](C)[C@H](C)O)[C@@H](C)O 22874125 MCERRKGSGYESEK-FIRGSJFUSA-N 204.314 -0.296 0 1 BBAF Cc1cn([C@H]2C=C[C@@H](C(=O)O)O2)c(=O)[nH]c1=O 95574857 JBDIJHRMTIAJQJ-NKWVEPMBSA-N 238.199 -0.617 0 1 BBAF O=Cc1ccc2c(c1)[C@H](O)[C@H](C(CO)CO)O2 2356723575 NHGRSQQMNDLOIB-RYUDHWBXSA-N 238.239 -0.106 0 1 BBAF OC[C@@H]1O[C@H](c2ccc(O)cc2O)[C@H](O)[C@H]1O 255962922 AQSPFJXBIIFDHK-UKKRHICBSA-N 242.227 -0.748 0 3 BBAF CCCCNS(=O)(=O)N[C@@H]1CCOC1=O 29123726 YZPGBIDAMFVAER-SSDOTTSWSA-N 236.293 -0.474 0 1 BBAF CCCCN1CC[C@@H](O)[C@H](O)[C@@H]1CO 84604707 IODUPADKAVXSTI-IVZWLZJFSA-N 203.282 -0.425 0 1 BBAF O=C(O)[C@H]1[C@@H]2C(=O)C[C@H](C2=O)[C@H]1C(=O)O 195515631 HMRHDYJPOIFZBZ-IZRIOHMISA-N 212.157 -0.824 0 1 BBAF Cc1cn(/C=C2/CC2(CO)CO)c(=O)[nH]c1=O 6744818 CIYMTMDEMOEQHC-YWEYNIOJSA-N 238.243 -0.939 0 1 BBAF Nc1ncnc2c1ncn2/C=C1\C[C@@H]1[C@@H](O)CO 40379047 OQXYWTDDSQPSMF-VSSAVIFKSA-N 247.258 -0.378 0 1 BBAF CC(C)[C@@H](N)C(=O)NC(CC(N)=O)=C(O)O 100388774 ABAKPZCTJXJSIP-SSDOTTSWSA-N 231.252 -0.754 0 1 BBAF endogenous,in-vitro O[C@H](c1ccccc1)[C@H]1CNC[C@@H](O)[C@@H]1O 142090466 AQILKYRWFPWHAA-DDHJBXDOSA-N 223.272 -0.339 0 1 BBAF CCCC(=O)[C@@H]1C(=O)O[C@H](CC(=O)O)C1=O 2356673697 MPXOMANTPIHYGU-SVRRBLITSA-N 228.200 -0.059 0 1 BBAF O[C@H]1CN[C@H](CNC2CCCC2)[C@@H]1O 26568465 CAYLVMUUXWDLQS-UTLUCORTSA-N 200.282 -0.788 0 1 BBAF CO[C@H]1C[C@@]2(OC)OC(=O)C=C2[C@@H](O)[C@@H]1OC 202230529 SSQDVZRGTBAQBK-AYHFEMFVSA-N 244.243 -0.393 0 1 BBAF C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC[C@@H]1O 5722147 YSWYQPMQIDTWJM-APQOSEDMSA-N 244.222 -0.266 0 1 BBAF O=c1nc(O)n([C@@H]2CCOC2)c2nccnc12 27996561 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13461286 MDZROSJVVHMKCB-GKAXFFIRSA-N 242.227 -0.593 0 1 BBAF in-vitro C[C@]1(O)CC[C@@H]2[C@@H](CO)C(=O)OC[C@@H]21 14611395 ZYYAVDNIJGWUML-ODXREFDESA-N 200.234 -0.071 0 1 BBAF Cc1cn([C@H]2C[C@@H](O)[C@@H](CN)C2)c(=O)[nH]c1=O 27552885 JOOHRBWRTZDSBQ-IWSPIJDZSA-N 239.275 -0.884 0 1 BBAF O[C@H]1C=C[C@H](NCc2ccccc2)[C@@H](O)[C@H]1O 38361464 KBEJCSPRYFMBJJ-RVMXOQNASA-N 235.283 -0.203 0 1 BBAF CS[C@@H]1S[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O 40434509 NWGWQAPJOHZNQR-ULQPCXBYSA-N 210.320 -0.107 0 1 BBAF CC(=O)N=c1c2nc(O)n(C)c2ncn1C 2356302838 FLJHBEIJDZKMNG-UHFFFAOYSA-N 221.220 -0.540 0 1 BBAF CCNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1 200865016 WYAROEYZBMXNIZ-ULAWRXDQSA-N 232.305 -0.465 0 1 BBAF O=C(O)[C@H](O)[C@H](O)c1nc2cccnc2[nH]1 586893644 WFDKFWGDHDNKRR-NTSWFWBYSA-N 223.188 -0.563 0 1 BBAF CC=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@H](O)[C@@H]1O 2356742243 DXUWKSUWEMSKDA-BUVSBJAHSA-N 226.228 -0.118 0 1 BBAF O=C(c1ccc2c(c1)no[n+]2[O-])N1CCOCC1 34321546 CEDDJDBWOHBOLH-UHFFFAOYSA-N 249.226 -0.066 0 1 BBAF C[C@@H](C(N)=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 210882 XBMDEDDVYZJNRU-ABXGFROZSA-N 234.255 -0.333 0 1 BBAF C[C@@H](C[P@](=O)(O)[C@@H](N)CC(=O)O)C(=O)O 12503478 NJOTXUMMTTYQMQ-CRCLSJGQSA-N 239.164 -0.263 0 1 BBAF CCCCOC(=O)N[C@@H](CCC(N)=O)C(N)=O 27196092 FIQZCFOFOWDNKG-ZETCQYMHSA-N 245.279 -0.368 0 1 BBAF On1nnc2cc(OCc3nn[nH]n3)ccc21 205560962 SJMQAQGXIMWSTO-UHFFFAOYSA-N 233.191 -0.239 0 1 BBAF OC[C@H](O)[C@@H](O)c1nc2cnccc2[nH]1 586893805 ZYHMFDFWOBYDDN-JGVFFNPUSA-N 209.205 -0.656 0 1 BBAF N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](Oc2ccccc2)[C@@H]1O 2356838033 LPOAIOPMJCBHIA-OOCWMUITSA-N 237.255 -0.123 0 1 BBAF CCCCN1C(=O)C(=O)NC[C@@H]1[C@H](C)O 13662195 SLGLLPBCNOQWEF-JGVFFNPUSA-N 214.265 -0.506 0 3 BBAF COC(=O)[C@H]1[C@@H](O)O[C@@H]2OC[C@]3(O)C=C[C@@H]1[C@@H]23 85798195 QEGAWOPOQXLXMR-RFGORGOESA-N 242.227 -0.986 0 1 BBAF O=C(O)[C@H](O)[C@@H](Oc1cccnc1)C(=O)O 2356660210 CCVJOCVENMZDAM-RNFRBKRXSA-N 227.172 -0.641 0 1 BBAF COC(=O)[C@H]1[C@@H](O)O[C@@H]2OC[C@]3(O)C=C[C@@H]1[C@H]23 89464477 QEGAWOPOQXLXMR-JEZUQFJDSA-N 242.227 -0.986 0 1 BBAF O=C1NNC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 169295283 FMWQXYFQESBBCT-LTUMISQWSA-N 204.229 -0.168 0 1 BBAF NC(=S)NN[C@@H](c1ccccc1)n1cnnn1 1857564807 QZLRGAFGUMAQFT-MRVPVSSYSA-N 249.303 -0.442 0 1 BBAF COC(=O)[C@H](C(=O)O)[C@H]1CCC2=C1[C@H](O)OC2 85798754 XNIJPPBKASPAIZ-GEOGLEFRSA-N 242.227 -0.085 0 1 BBAF endogenous,in-man O=C(NCCO)Nc1nc(O)c2[nH]cnc2n1 95485809 YBCGAIJSPXKSEQ-UHFFFAOYSA-N 238.207 -0.828 0 1 BBAF CC(=CCC[C@@](C)(O)[C@H](O)CO)CO 2356603062 WLZNCAXWAFHRLP-NXEZZACHSA-N 204.266 -0.191 0 1 BBAF NC1=N[C@@H](F)N([C@@H]2C=C[C@H](CO)O2)C=C1F 29338082 XXFFCDUWEMXOMA-XZKCWBSRSA-N 231.202 -0.003 0 1 BBAF CN(C)[P@@](=O)(O)OC[C@H](N)C(=O)O 58650550 HTPIRKVMFNYAHI-BYPYZUCNSA-N 212.142 -0.923 0 1 BBAF in-vitro C[C@H](O)[C@H]1C(=O)OCC2=C1CCOC2=O 2356541746 YMHFOVZNDVWJCE-YLWLKBPMSA-N 212.201 -0.216 0 1 BBAF NC(=O)NN=C1CC[C@@H](O)C[C@H]1CC(=O)O 5566570 GFUGHMNSMAXSJC-NTSWFWBYSA-N 229.236 -0.354 0 3 BBAF Cc1cn(/C=C2\CC2(CO)CO)c(=O)[nH]c1=O 27637024 CIYMTMDEMOEQHC-XBXARRHUSA-N 238.243 -0.939 0 1 BBAF COC(=O)[C@@H]1[C@@H](O)O[C@H]2CC[C@]3(O)C=C[C@@H]1[C@H]23 69481958 ASNRHZXVVZZGSB-WNPQVNISSA-N 240.255 -0.180 0 1 BBAF biogenic,in-vitro Cc1cn([C@H]2C[C@H]([18F])[C@@H](CO)O2)c(=O)[nH]c1=O 100658715 UXCAQJAQSWSNPQ-ZIVQXEJRSA-N 243.225 -0.537 0 1 BBAF C[C@@H](N)C(=O)N1CCC[C@H]1P(=O)(O)O 26290670 QFHRCQQBMCSLDS-PHDIDXHHSA-N 222.181 -0.540 0 1 BBAF C=C(O[P@@](=O)(O)OP(=O)(O)O)C(=O)O 238735792 AYEOEMABQKCERZ-UHFFFAOYSA-N 248.020 -0.189 0 1 BBAF CC(=O)CN1C(=O)C=C(C)OS1(=O)=O 299832914 UONGHJMLZKSCRB-UHFFFAOYSA-N 219.218 -0.417 0 1 BBAF C[C@H](c1cnc[nH]1)[C@H](NC(=O)CCN)C(=O)O 2356471818 ZSJAJEGYAIJZKD-MUWHJKNJSA-N 240.263 -0.569 0 1 BBAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2N)n1 2356479901 IDRJMLAUSQHVPC-IRCOFANPSA-N 237.303 -0.356 0 1 BBAF O=C1O[C@@H]2[C@@H](O)/C(=C\CO)C3=CCCN1[C@@H]32 14717272 XGUFQWYNNZVQCB-ABBOFZCMSA-N 223.228 -0.201 0 1 BBAF CCCOC[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 27519163 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6293479 ZCGZVNARPSSIGF-RKDXNWHRSA-N 224.260 -0.322 0 1 BBAF biogenic COCC(=O)NCCCCNCCCN 299839268 SBNKLZFFVODNAD-UHFFFAOYSA-N 217.313 -0.532 0 1 BBAF N[C@@H](CSCCS(N)(O)O)C(=O)O 100032440 YTCWCYHVPRUAOX-BYPYZUCNSA-N 230.311 -0.244 0 1 BBAF in-vivo C[C@@H]1CC(=O)N[C@@H]2CC[C@H](S(N)(=O)=O)C[C@@H]12 618011978 NHYLNZWYLNUGCK-RYPBNFRJSA-N 246.332 -0.032 0 1 BBAF C[C@H]1[C@H]2C[C@@H](O)[C@@](C)(O)[C@@H]2CO[C@H]1O 2356523856 HQVHKNQKXHNPKP-LIKBTPFBSA-N 202.250 -0.281 0 1 BBAF Nc1ncnc2c1ccn2COC(CO)CO 24609 DXQULPQYDXUEBM-UHFFFAOYSA-N 238.247 -0.659 0 1 BBAF O[C@H]1CN[C@@H](CNC2CCCC2)[C@@H]1O 26568460 CAYLVMUUXWDLQS-GUBZILKMSA-N 200.282 -0.788 0 1 BBAF N=C(NCCN1CCOCC1)c1cnccn1 95597514 QXXXJFXGKSISRD-UHFFFAOYSA-N 235.291 -0.276 0 1 BBAF N[C@]1(C(=O)O)C[C@@](C(=O)O)([C@@H]2C[C@@H]2C(=O)O)C1 100915625 NODBIMHNHGDOAW-NJRKRBMHSA-N 243.215 -0.646 0 1 BBAF O=C(O)[C@@H](F)Cc1cccc2c1B(O)OC2 195435456 YUWYADCCUDJEQA-QMMMGPOBSA-N 223.996 -0.131 0 1 BBAF C[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1NCc1ccccc1 38150413 YZCOUWUUEXAXAH-VECUTGAWSA-N 237.299 -0.123 0 1 BBAF COc1nccc2nc([C@@H](O)[C@H](O)CO)[nH]c12 586887954 GYNMSWNRYNNAFM-SVRRBLITSA-N 239.231 -0.647 0 1 BBAF C[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](N)C(=O)O 1772588776 MGQHDMCRECMPPX-BNHYGAARSA-N 221.278 -0.373 0 1 BBAF COC(=O)/C=C/NC(=O)[C@H](O)C(C)(C)CO 1857749680 UBHGRZXGLNTOPY-ZJELKQJVSA-N 231.248 -0.831 0 1 BBAF C[C@@H]1OC(=O)[C@@]2([C@H](O)[C@@H](O)CC[C@H]2C)[C@H]1O 2356284361 YEXGCFBQFMYIMF-ZMPMXHIXSA-N 230.260 -0.569 0 1 BBAF O[C@@H]1[C@H](Nc2ccccc2)OC[C@@H](O)[C@H]1O 33622050 KDWDKNMYEVXZLV-CHWFTXMASA-N 225.244 -0.463 0 1 BBAF O[C@@H]1CN[C@H](CNCc2cccs2)[C@H]1O 40455076 OKMVGPCMRNTUSN-OPRDCNLKSA-N 228.317 -0.469 0 1 BBAF CSc1nnc(NS(N)(=O)=O)s1 40918570 AJEMPSSJQSOJKR-UHFFFAOYSA-N 226.308 -0.125 0 1 BBAF in-vivo CCOC(=O)N[C@@H](CCCNC(=N)N)C(=O)O 71789587 OFQNEOLKMFNEFS-LURJTMIESA-N 246.267 -0.551 0 1 BBAF O=C(O)CN1CN(CCO)CSC1=S 137675861 BEYBZIMOUIEKBO-UHFFFAOYSA-N 236.318 -0.386 0 1 BBAF COC(=O)C1=CO[C@@H](O)[C@]2(O)C(CO)=CC[C@H]12 15253219 COOBCXFBMBAPFW-IEBDPFPHSA-N 242.227 -0.938 0 1 BBAF O=c1ccn([C@H]2O[C@H](CO)C[C@H]2F)c(=O)[nH]1 17198732 YTLACGJEZOUGQP-BBVRLYRLSA-N 230.195 -0.846 0 1 BBAF OC[C@H]1CN(Cc2ccncc2)C[C@@H](O)[C@@H]1O 142321605 HEUKMGNKIWGRQK-IJLUTSLNSA-N 238.287 -0.773 0 1 BBAF C[C@H]1CN(C(=O)C[C@H](N)N=O)CCO1 957693731 UTODEGGCXHGSRU-NKWVEPMBSA-N 201.226 -0.325 0 1 BBAF N[C@@H](C[C@H]1CC(/C=C/C(=O)O)=NO1)C(=O)O 1772608937 BJDBKCDRBWDQIU-RIKBEKRRSA-N 228.204 -0.426 0 1 BBAF CC[C@H](C)C(=O)OC1C[C@@H]2N[C@H](C1)[C@H](O)[C@H]2O 2356559449 CYRZIKVRHIUYJE-YLFRSRCPSA-N 243.303 -0.200 0 1 BBAF C=c1oc(=O)cc(OC)c1=C[C@@H](O)CC 2356723458 KAZFYABALURVIB-QMMMGPOBSA-N 210.229 -0.390 0 1 BBAF COC(=O)C[C@@H]1CC[C@@H](NC(C)=O)[C@@H](CO)O1 199226400 HPMONRRJERMSHG-IVZWLZJFSA-N 245.275 -0.406 0 3 BBAF C[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@H]1O 26381879 OCXOUAZGYAUARN-CCXZUQQUSA-N 229.211 -0.558 0 1 BBAF NC(=S)N1N=Cc2ccccc2B1O 197402311 TVUCBNKINJLIPR-UHFFFAOYSA-N 205.051 -0.733 0 1 BBAF in-vitro N[C@H](C=CC(=O)O)CCC[C@H](N)C(=O)O 2356447801 FTURRFKSEXSDAJ-BQBZGAKWSA-N 216.237 -0.463 0 1 BBAF CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2N 2356863797 USYHVQJLLZIPKM-WCTZXXKLSA-N 216.237 -0.774 0 1 BBAF CCCCN1CC[C@@H](O)[C@H](O)[C@H]1CO 34784987 IODUPADKAVXSTI-OPRDCNLKSA-N 203.282 -0.425 0 1 BBAF N=CC[PH](O)(O)CC[C@H](N)C(=O)O 169719034 SSMPKUXDTWDXFF-YFKPBYRVSA-N 210.170 -0.998 0 1 BBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](N)[C@H]1O 2356296336 LRZJAKVBICDMGS-KBDSZGMXSA-N 225.248 -0.824 0 1 BBAF NCC[C@H](CC(=O)O)[C@@H](CN)CCC(=O)O 12502763 QMRGRIXXWLVLTR-HTQZYQBOSA-N 232.280 -0.134 0 1 BBAF in-vivo C[C@H](O)COCn1cnc2c(=O)[nH]c(N)nc21 27899080 ZHCQSCFIQVNGCK-YFKPBYRVSA-N 239.235 -0.943 0 1 BBAF Nc1nccn2c([C@@H]3CC[C@@H](O)[C@H]3O)cnc12 43207478 BDFNQTDHTKBKRY-ZQARSLAVSA-N 234.259 -0.089 0 1 BBAF CC=Cc1nnnn1[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]21 2356305637 SCYLCJYOOYFXBU-GOZTYBTRSA-N 238.247 -0.594 0 1 BBAF Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@]2(O)C[C@@H]12 27194307 TWCQBVYQLPYHKW-UYQHSLLGSA-N 247.258 -0.535 0 1 BBAF N[C@H](CCCCNC(=O)[C@H]1CCCN1)C(=O)O 50028004 VIIDDSZOUXRNDY-RKDXNWHRSA-N 243.307 -0.563 0 1 BBAF endogenous,in-vitro CC(C)[C@H](N)C(=O)NC(CC(=O)O)=C(O)O 100388783 GMZUISPTOKPJOM-ZETCQYMHSA-N 232.236 -0.154 0 1 BBAF endogenous,in-vitro O=C(O)C(=O)Cc1cnc2nc(O)nc(O)c2c1 587561190 FBENOAUHQNIKDB-UHFFFAOYSA-N 249.182 -0.368 0 1 BBAF CN(C)CCCN(C)c1c(N)c(=O)c1=O 1857550976 YQCWKPZLZBTMOY-UHFFFAOYSA-N 211.265 -0.747 0 1 BBAF CO[C@@H]1C=C(CO)[C@@H]2[C@@H](O)CC=C(C(=O)O)[C@@H]12 2356608112 DKHUMXGLEVQQSJ-ZDCRXTMVSA-N 240.255 -0.058 0 1 BBAF C[C@@H]1COC(=O)[C@@H]2[C@@H]1C[C@@H](O)[C@]2(C)O 2356704308 PEZCHMXCLXLNIE-BGJNVIQHSA-N 200.234 -0.073 0 1 BBAF O=C1N[C@@H](O)C=CN1[C@@H]1CS[C@@H](CO)O1 26579066 UCPIJORXTJEWFN-ACZMJKKPSA-N 232.261 -0.748 0 1 BBAF NC(=O)c1cccc2[nH]c([C@H]3CNCCN3)nc12 40393582 PNRIMHRPMGAVEB-SECBINFHSA-N 245.286 -0.104 0 1 BBAF NC(=O)c1cc([N+](=O)[O-])cnc1N1CC1 114580405 YAZAHRHNGLYIHO-UHFFFAOYSA-N 208.177 -0.091 0 1 BBAF C[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O 261096597 FNBIMJIROHNRCR-MGQHNBEZSA-N 249.274 -0.705 0 1 BBAF CC(=O)CC1=c2ccccc2=N[C@@H]2[C@@H](O)CCN12 2356514701 KXAYDKYLAJBWKT-KBPBESRZSA-N 244.294 -0.200 0 1 BBAF O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccco1 2356862530 VBVMEYHYCOHBDS-KHUVANEUSA-N 239.227 -0.464 0 1 BBAF O=S(=O)(O)[C@H]1CC[C@H](O)[C@@H]2NCCC[C@@H]12 5850061 MFTGCXGTFVLMTJ-XSPKLOCKSA-N 235.305 -0.234 0 1 BBAF C/C(=C\C[C@H](O)C(C)(C)O)[C@@H](O)CO 15120787 QJGNMNVVLILWRD-DTHNXCEOSA-N 204.266 -0.192 0 1 BBAF endogenous,in-man C[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC[C@@H]1O 17196837 YSWYQPMQIDTWJM-DTLFHODZSA-N 244.222 -0.266 0 1 BBAF C[C@@H](N)C(=O)N[C@@H](C1CCC1)P(=O)(O)O 26288995 NWQOZZPGYDDEIR-SVGQVSJJSA-N 236.208 -0.246 0 1 BBAF CO[C@H](C1=C[C@H](O)[C@H](C)OC1=O)[C@@H](C)O 2356750845 HPKIOTFRXLRBAB-OVLTXKMTSA-N 216.233 -0.385 0 1 BBAF CC1=CC[C@H](C2=CC(=O)O[C@@H]2O)O[C@@H]1O 13555702 DLLVMVTURUISEV-JEZHCXPESA-N 212.201 -0.158 0 1 BBAF N=C(N)NCCC[C@H](N)[C@H](O)c1nccs1 98207729 IWSANKKIFMAJIF-BQBZGAKWSA-N 243.336 -0.233 0 1 BBAF in-vitro Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](O)C1 101233510 HQDRMBMYUFTHKP-KVSKUHBBSA-N 235.247 -0.535 0 1 BBAF NCCc1cn(CCCC[C@H](N)C(=O)O)nn1 584904929 KBEXJPQJYWPLIB-VIFPVBQESA-N 241.295 -0.639 0 1 BBAF in-vitro O=c1c2c(nc(O)n1O)S[C@H]1CNCC[C@@H]21 1857537812 ZWNPLEOATJOUSF-UHNVWZDZSA-N 241.272 -0.263 0 1 BBAF Nc1nc(=O)n([C@@H]2O[C@@H](CO)C=C2F)cc1F 6524208 RMFWGZMHCNHZMG-SPGJFGJESA-N 245.185 -0.292 0 1 BBAF Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H]1CO 29207762 DCJDKFKSYACRPR-QYNIQEEDSA-N 235.247 -0.677 0 1 BBAF NC(=O)c1cccc2[nH]c([C@@H]3CNCCN3)nc12 40393581 PNRIMHRPMGAVEB-VIFPVBQESA-N 245.286 -0.104 0 1 BBAF Cc1cncc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c12 586890777 OWUZHSLSWQGEEF-YUMQZZPRSA-N 237.215 -0.255 0 1 BBAF