smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C(/C=C/P(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21 5851789 SAQRMMZGZJVNTP-NSCUHMNNSA-N 297.211 -0.051 30 1 CBEF CC1(C)OC(=O)C(/C=N/[C@H](CO)C(=O)O)=C(O)O1 13524356 XSHRDWIULUZVTR-TWCFENQISA-N 259.214 -0.418 30 1 CBEF CO/N=C(C(=O)NC1=NOC(C)(C)C1)\C(N)=N\O 103194708 BWQOVQQUGSSDDF-MKMNVTDBSA-N 257.250 -0.636 30 1 CBEF NCC1=C(F)C=C2C(=O)C(C(=O)O)=CN(N)[C@@H]2[C@@H]1F 28868103 RFZIERCOYXLFBQ-BDAKNGLRSA-N 271.223 -0.458 30 1 CBEF C[C@H]1[C@H](O)CCC2=CC(=O)C(=C(CO)CO)[C@H](O)[C@@]21C 85601477 GLCKQSNVEOKMHR-JWTAOEPYSA-N 282.336 -0.065 30 1 CBEF C=C1[C@@H]2O[C@H]3C[C@H](O)[C@H](O)[C@@]2(C(=O)N1OC)[C@@H]3C=CC 2356504414 QGZXHQCLMDNTLX-SCQQQIJBSA-N 281.308 -0.025 30 1 CBEF O=C(O)C1=C(Br)C(=O)[C@@H](O)[C@H](O)C1 27405910 SZFVEAGZDIZWAT-WUJLRWPWSA-N 251.032 -0.585 30 1 CBEF CC1=C[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1 100824116 PXEBOIUZEXXBGH-CVEQBJKISA-N 282.336 -0.017 30 1 CBEF endogenous,in-man CC(=CC(=O)N(O)CCC[C@@H](N)C(=O)O)CCO 2356480919 WRFIKQWBKYAFNH-SECBINFHSA-N 260.290 -0.275 30 1 CBEF CO/N=C1/C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 17252604 IICNHIFXKAMYHY-ZFMHFHIISA-N 269.257 -0.873 30 1 CBEF C[C@@H]1O[C@@H](Oc2ccc(CC#N)cc2O)[C@H](O)[C@H](O)[C@H]1O 34031679 HVBYLVXHDOGZHK-WBFOWJMUSA-N 295.291 -0.335 30 1 CBEF O=C1C2=NCCCN(CCP(=O)(O)O)C2=C1O 100801302 LKPOTIIKKKNIQY-UHFFFAOYSA-N 260.186 -0.337 30 1 CBEF in-man C=C1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@@H]3[C@H]([N@]3C)[C@@]12OC 2356565602 FEJAPZGDIFMDMP-PSOQLJNSSA-N 287.319 -0.464 30 1 CBEF C=C1[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@H]1CO 6521139 GKEUYUMNUHFMKU-GUBZILKMSA-N 252.270 -0.685 30 1 CBEF O=C(OC[C@H](O)[C@H]1OC(O)=C(O)C1=O)[C@@H]1CCCNC1 100937966 YFTZLACSSDNZAO-MATHAZKKSA-N 287.268 -0.857 30 1 CBEF OC[C@H]1O[C@@H](O/N=C\[C@@H]2C[C@H]3C=C[C@@H]2C3)[C@@H](O)[C@@H](O)[C@@H]1O 169718806 SBCZKKHWVDLWQM-IRECAZPBSA-N 299.323 -0.999 30 1 CBEF CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@](C)(O)[C@@H]2[C@@H](O)C1 238778083 OKCFANZWACMBPW-IGMMHVEYSA-N 294.303 -0.522 30 1 CBEF OC[C@@H]1O[C@@H](O/N=C\[C@@H]2C[C@H]3C=C[C@H]2C3)[C@@H](O)[C@@H](O)[C@H]1O 253884037 SBCZKKHWVDLWQM-WQGFWBKMSA-N 299.323 -0.999 30 1 CBEF C[C@@H]1O[C@H](O[C@]2(C#N)C=C[C@H](O)C2)C[C@H](O)[C@H]1O 2356557914 GMNLTXGKAXENAT-IQMQYZSSSA-N 255.270 -0.557 30 1 CBEF C#C[C@]1(CO)O[C@@H](n2cc(Cl)c(N)nc2=O)C[C@H]1O 27520277 NFXRLFBLSYFKDZ-SOCHQFKDSA-N 285.687 -0.877 30 1 CBEF CC[C@@H](C)C(NC(=O)[C@H](N)CCCN=C(N)N)=C(O)O 100385932 VYCIVOMGDDFUSX-HTQZYQBOSA-N 287.364 -0.185 30 1 CBEF endogenous,in-vitro N#Cc1cc2nc([C@@H](O)[C@H](O)CO)[nH]c2cc1C#N 586892165 TZMBCXMAKYQJQR-MNOVXSKESA-N 258.237 -0.307 30 1 CBEF C=CCCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356753846 KMUQJKDCGIJDEC-YHWNTIHCSA-N 291.369 -0.147 30 1 CBEF N[C@@H](COS(=O)(=O)Cc1ccccc1)C(=O)O 12501417 GCZVEKLTOLTWLM-VIFPVBQESA-N 259.283 -0.055 30 1 CBEF in-vivo C=C[C@@H](CCCCC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 238769675 MPSRBJBPHXIOFN-KYTCRMMBSA-N 290.356 -0.062 30 1 CBEF C[C@H](O)CNC1=NC(N)=NC(=O)/C1=N/Nc1ccccc1 104000401 WOOMCBCHKUAPRI-IQWKJTCMSA-N 288.311 -0.322 30 3 CBEF CSc1c(C#N)c2c(N)ncnc2n1C[C@H](O)CO 5929323 UAVHGFOCESJXIH-LURJTMIESA-N 279.325 -0.040 30 1 CBEF C=C1[C@H](O)[C@@H]2O[C@]23C[C@@H]2[C@@H]4O[C@]4(C)C(=O)[C@]2(O)[C@@]13C 2356537257 MRHBYRWFKBWHSE-XCHAZVSVSA-N 264.277 -0.448 30 1 CBEF CNC(=O)/C(=N\OC)C(=O)NC1=NOC(C)(C)C1 103194693 XWITVBGLMLILGN-VGOFMYFVSA-N 256.262 -0.637 30 1 CBEF CC(=O)OC/C=C/[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1C#CC#CC#CCO 169369047 CVFDUGAXSFOYQC-YJBLSDDJSA-N 286.283 -0.357 30 1 CBEF CC(C)(CO)NCC(=O)N1[C@H](C#N)CC[C@H]1C#N 169702819 GDYIRHKDJLPJTB-UWVGGRQHSA-N 250.302 -0.246 30 1 CBEF CO[C@H]1[C@@H](O)[C@H](O[C@H]2C[C@@H]3O[C@@H]3[C@@H](C)O2)O[C@H](C)[C@H]1O 238758541 OVDCUTOSMAARTN-TUKGMGIESA-N 290.312 -0.613 30 1 CBEF C=C1[C@@H](CO)O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@@H]1O 34420342 DUFWKOZCDLTTPQ-ZDSQKVDBSA-N 290.279 -0.820 30 1 CBEF N#C[C@]1(CO)C[C@H](n2cnc3c(O)nc(=N)[nH]c32)C[C@H]1O 1857762079 XKYUBNABHVLJJT-QHMRUWFYSA-N 290.283 -0.857 30 1 CBEF Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@@H]2O 5976699 MSFYKAIYDUFTNA-QMMMGPOBSA-N 283.309 -0.771 30 1 CBEF CCN(C)C(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1 28816266 HUYOEFVNKFTLQH-SRVKXCTJSA-N 278.356 -0.043 30 1 CBEF N=C1C2=C(NCC[S@@]2=O)C(=O)c2[nH]cc(CO)c21 1857748858 RQAPBWNHRFMWDN-SFHVURJKSA-N 265.294 -0.365 30 1 CBEF CO[C@@H]1O[C@H]([C@@H](O)CO)C(=Cc2ccc(CO)o2)C1=O 2356566643 OLAJHZSASFEBCD-WCFLWFBJSA-N 284.264 -0.551 30 1 CBEF CCNC(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1 28816243 XDXKQJGPKUSKOC-DCAQKATOSA-N 264.329 -0.385 30 1 CBEF C[C@@H](O)[C@@H](C=O)NC(=O)CNC(=O)OCc1ccccc1 1772580326 YKDIBAFODOGQBH-ZYHUDNBSSA-N 294.307 -0.023 30 1 CBEF COC1=CC(=O)C2=C(CO[C@H]3CC(=O)O[C@@H]23)C1=O 43427335 FUPDXAGTWURYCO-QPUJVOFHSA-N 250.206 -0.321 30 1 CBEF CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1 100824117 PXEBOIUZEXXBGH-NZDOLIBDSA-N 282.336 -0.017 30 1 CBEF endogenous,in-man CC#CC#CC#CCCCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O 2356814070 BXGITTUFZVFDAJ-OLMNGRFOSA-N 292.331 -0.359 30 1 CBEF O=C1C(O)=C(O)O[C@H]1[C@@H](O)COC(=O)[C@@H]1CCCNC1 169330569 YFTZLACSSDNZAO-FWWHASMVSA-N 287.268 -0.857 30 1 CBEF N#C[C@@H]1C[C@H]2C[C@@H]2N1C(=O)[C@@H](N)C1([C@@H](O)CO)CCCC1 101365858 BUOKTADOTMIIFF-PJSNJIKXSA-N 293.367 -0.260 30 1 CBEF C[C@H](O)[C@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O 13524375 YPBKWUNJSDEZEA-WHJLILGPSA-N 273.241 -0.030 30 1 CBEF C#C[C@]12O[C@H]3OC[C@H]4C(=O)O[C@H](C[C@@]4(C)[C@@H]1C3=O)[C@]2(C)O 96921438 ZBCDMPMAOWAYKS-GRDQMADLSA-N 292.287 -0.367 30 1 CBEF N#Cc1cccc(NC(=O)[C@H]2C[C@H](O)[C@H](N)C[C@H]2N)c1 27078070 XMSBMTAGAADXCS-LOWDOPEQSA-N 274.324 -0.078 30 1 CBEF O=C(CCCOC(=O)c1ccc2c(c1)no[n+]2[O-])NO 473090309 OHOGRRUNOLRSBZ-UHFFFAOYSA-N 281.224 -0.096 30 1 CBEF CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@@H]12 200015421 BJPCIEHNZYNRIY-IGMMHVEYSA-N 294.303 -0.522 30 1 CBEF C=C1CO[C@]2(O)C[C@H](C)[C@@H]3C=C[C@](C)(O)[C@H](O)[C@@H]3[C@]12O 2356777450 VYPRBOJHKULSRI-VYTYVXRTSA-N 282.336 -0.054 30 1 CBEF NC(N)=NC(=O)c1nc(-c2ccccc2)c(N)nc1N 73140356 TVRPKYLCKXYMIX-UHFFFAOYSA-N 271.284 -0.278 30 1 CBEF O=[N+]([O-])/N=C1\NCCN1CC[C@H](O)C(F)(F)F 103201741 MBUNSVMVNZAFBY-YFKPBYRVSA-N 256.184 -0.247 30 1 CBEF C[C@H]1C[C@H](C)OB([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)O1 1857768459 PWWWKYJVJDWPID-XBJGVBRDSA-N 260.095 -0.828 30 1 CBEF NC(=O)CN1C(=O)[C@H](CC(=O)NO)Sc2ccccc21 29248538 AWDOSWMBHGGYOW-VIFPVBQESA-N 295.320 -0.125 30 1 CBEF N#C[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1 4556831 ZKSZEJFBGODIJW-KKKKKVIPSA-N 295.291 -0.932 30 1 CBEF in-man N/C(=N\O)c1cn([C@@H]2CC[C@@H](CO)O2)c2nc[nH]c(=O)c12 26573820 ASJINFRJZDGRQL-XPUUQOCRSA-N 293.283 -0.511 30 1 CBEF Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@H]2O 3952827 MSFYKAIYDUFTNA-MRVPVSSYSA-N 283.309 -0.771 30 1 CBEF C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CO 238767627 QHLGSXMDHZRASG-XTBUXFHASA-N 298.335 -0.795 30 1 CBEF O=C(NC1=C[C@@H](O)[C@H]2O[C@@H]2C1=O)c1ccccc1O 100983447 RTMIXZGHZZAOSU-YUSALJHKSA-N 261.233 -0.283 30 1 CBEF CC(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)[C@@H]3O[C@@H]3[C@]3(O)CO[C@@H]2[C@@]31C 2356619653 OHFYMBAVFZNQTM-ILCIEUQMSA-N 296.319 -0.538 30 1 CBEF Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@]2(C)O 3952828 BERFJTJYXHNHBH-LBPRGKRZSA-N 297.336 -0.597 30 1 CBEF CCOC(=O)[C@]1(CS)N[C@H](C(=O)O)CS1 28825351 WWPSFKWMXCRWSJ-YLWLKBPMSA-N 251.329 -0.035 30 1 CBEF COC(=O)C1=N[C@@H]2C(=O)C=C(Cl)C(=O)[C@@H]2N=C1 2356391159 KTUHFGAODXQAKC-HTQZYQBOSA-N 254.629 -0.304 30 1 CBEF CC(=O)O[C@@H]1C[C@H](C)OC(=O)[C@@H]2O[C@H]2C=C[C@H]1O 2356523815 GITGKBOJRJGOIP-WAWIWLGASA-N 256.254 -0.062 30 1 CBEF CC(=O)OC/C=C/[C@@H]1O[C@H]1[C@@H]1O[C@@H]1C#CC#CC#CCO 169369049 CVFDUGAXSFOYQC-JVYVDZIASA-N 286.283 -0.357 30 1 CBEF CCOc1cc(C(=O)N[C@H](CO)C(=O)NO)ccc1F 13474947 GPANAXSUDDHMPC-SECBINFHSA-N 286.259 -0.180 30 1 CBEF N#Cc1cccc(NC(=O)[C@@H]2C[C@H](O)[C@@H](N)C[C@@H]2N)c1 169346120 XMSBMTAGAADXCS-VOAKCMCISA-N 274.324 -0.078 30 1 CBEF C=CCSC1=CC(=O)C(NC[C@H](O)CO)=CC1=O 1857753163 AYXMOCJZHNJWID-QMMMGPOBSA-N 269.322 -0.232 30 1 CBEF CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)O 28566266 VMJBGOXVNJOYDT-BIIVOSGPSA-N 293.320 -0.557 30 1 CBEF CC(=N/NC(=N)N)/C(=N/NC(=N)N)c1ccccc1 105084519 LZHJMFHRQCBKNE-RCWZUSSFSA-N 260.305 -0.267 30 1 CBEF Cc1cn([C@@H]2O[C@H](CS)[C@H](O)[C@H]2F)c(=O)[nH]c1=O 26390735 DGICAMRDPMRJEN-JAGXHNFQSA-N 276.289 -0.629 30 1 CBEF C=C1[C@@H](CO)O[C@@H](n2cnc3c(S)nc(N)nc32)[C@@H]1O 26380602 QZZXFDKGFLJGTP-VISXPRAWSA-N 295.324 -0.496 30 1 CBEF Nc1ncnc2c1ncn2[C@H]1C=C[C@H](OCC(=O)NO)C1 13860042 IDSNWXKWAHXXNG-YUMQZZPRSA-N 290.283 -0.200 30 1 CBEF C=C[C@H](C=O)O[C@H](C=O)n1cnc2c(N)ncnc21 27409426 OLCSAIWMKVBNCC-HTQZYQBOSA-N 261.241 -0.124 30 1 CBEF Cn1cc[n+](COC[n+]2ccn(C)c2/C=N/O)c1/C=N/O 27556498 AYARUBQRJJYGCJ-UHFFFAOYSA-P 294.315 -0.813 30 1 CBEF CC1=C[C@@H]2O[C@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)C1=O 100257337 LINOMUASTDIRTM-DDKRUSNYSA-N 296.319 -0.838 30 1 CBEF endogenous,in-man C=C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1O 299852758 XBEJZEKTUFATBB-MRBYEJRBSA-N 294.286 -0.001 30 1 CBEF CC(C)[C@@H](NS(=O)(=O)CC(F)(F)F)C(=O)NO 14946056 IVKGQBNXQHCTSC-RXMQYKEDSA-N 278.252 -0.002 30 1 CBEF C[C@H](O)[C@@H](C=O)NC(=O)CNC(=O)OCc1ccccc1 1772580323 YKDIBAFODOGQBH-CMPLNLGQSA-N 294.307 -0.023 30 1 CBEF COC1=CC(=O)C2=C(CO[C@H]3CC(=O)O[C@H]23)C1=O 43427331 FUPDXAGTWURYCO-UFBFGSQYSA-N 250.206 -0.321 30 1 CBEF CC(=N/NC(=N)N)/C(=N\NC(=N)N)c1ccccc1 17325447 LZHJMFHRQCBKNE-GDAHYCHZSA-N 260.305 -0.267 30 1 CBEF C=C1C=C[C@@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O 28864503 ZPOXTFXRPNQCLH-ONGXEEELSA-N 250.254 -0.153 30 1 CBEF C=C1[C@H](O)[C@@H]2O[C@]23C[C@@H]2[C@@H]4O[C@]4(C)C(=O)[C@@]2(O)[C@]13C 2356537258 MRHBYRWFKBWHSE-XGVQQISVSA-N 264.277 -0.448 30 1 CBEF C[C@@H]1C[C@H]2OC(=O)[C@]3(CO3)[C@H]2[C@H](O)[C@]2(C)C(=O)[C@@H]3O[C@@H]3[C@@H]12 36387133 DZWUOMYDIYGEAQ-YRVKKLCRSA-N 294.303 -0.330 30 3 CBEF CC(=N\NC(=N)N)/C(=N\NC(=N)N)c1ccccc1 110181234 LZHJMFHRQCBKNE-UGPOXXRUSA-N 260.305 -0.267 30 1 CBEF CCc1cc(=O)oc2nc(OCC#CCO)[nH]c(=O)c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c1ncnc2c1ncn2[C@H]1O[C@H](/C=N/O)C[C@@H]1O 29347073 OABUYDXUXFTKHN-JCMNXFNWSA-N 264.245 -0.483 30 1 CBEF N#Cc1nc(Cl)cc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c12 586887775 JBQJMEZZCKKAEP-SFYZADRCSA-N 282.643 -0.038 30 1 CBEF CC(=C[C@@H](C)O)C(=O)NC1=CC(=O)[C@@]2(O)CCCN12 2356784292 NYTQGZMVBWBCMT-RNCFNFMXSA-N 266.297 -0.362 30 1 CBEF CC1=CC(=O)[C@](O)(CC[C@H](C)C(=O)O)[C@H](O)[C@H]1O 2356718903 KBOKFMMFNBVWFW-IGYIBNOWSA-N 258.270 -0.531 30 1 CBEF Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](/C=N/O)O1 29393087 MJNPXASWULCQTA-XHRGGKCHSA-N 264.245 -0.483 30 1 CBEF CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 66104602 MBQCNYZEYQQTEE-YVECIDJPSA-N 261.362 -0.284 30 1 CBEF C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@]2(C)C(=O)C=C[C@@]12O 137836376 LXSZIMHCXDHCLA-VOKLROIKSA-N 296.319 -0.442 30 1 CBEF CC1=C[C@@H](C#N)N2C[C@@H]1N(OS(=O)(=O)O)C2=O 220917288 KQIARGQQMJBBGB-BQBZGAKWSA-N 259.243 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C=C1C=C[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)O)[C@@H](O)[C@@H]1O 14950050 JCKVAXRAVFAUJA-AKELFUTASA-N 296.319 -0.263 30 1 CBEF endogenous,in-man CN(C)C(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1 28816227 PIFUTIDFOAPUKO-DCAQKATOSA-N 264.329 -0.433 30 1 CBEF O=C1N2CC=C(c3cnoc3)[C@@H](C2)N1OS(=O)(=O)O 1857569482 KEPXBOAVEDGBRW-MRVPVSSYSA-N 287.253 -0.088 30 1 CBEF C[C@@H]1O[C@H](Oc2ccc(CC#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 14502902 OBJREHLZEIEGDU-PXSMZSCLSA-N 279.292 -0.041 30 1 CBEF endogenous,in-man NC(N)=NC(=O)c1nc(Cl)c(N2CCCC2)nc1N 40875471 GHJYOTZNTGAHCQ-UHFFFAOYSA-N 283.723 -0.274 30 1 CBEF C=C1C=C[C@@]2([C@@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)O)[C@H](O)[C@@H]1O 257452040 JCKVAXRAVFAUJA-FHISBMPRSA-N 296.319 -0.263 30 1 CBEF endogenous,in-man COC(=O)C1=N[C@H]2C(=O)C=C(Cl)C(=O)[C@@H]2N=C1 2356391160 KTUHFGAODXQAKC-JGVFFNPUSA-N 254.629 -0.304 30 1 CBEF NC(=O)c1csc(C[C@H]2O[C@H](CO)[C@H]3O[C@@H]23)n1 28708560 WVZUBFZZZNJTNT-MTSNSDSCSA-N 256.283 -0.688 30 1 CBEF 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NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1)=C(O)O 69487744 JLGDZXWEZFBQNF-ZETCQYMHSA-N 271.321 -0.807 30 1 CBEF endogenous,in-vitro C=C[C@H](O)[C@H]1O[C@@H]2SC(NCCC)=N[C@@H]2[C@@H](O)[C@@H]1O 167549317 CWNGYBBCFSFUDE-OVHRRVLLSA-N 288.369 -0.549 30 1 CBEF CS(=O)(=O)N(CC#CCN1CCCC1)S(C)(=O)=O 27646045 VCLFAQPUILMQAW-UHFFFAOYSA-N 294.398 -0.693 30 1 CBEF N#Cc1nc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2nc1C#N 587971039 RBYZOPVREAWGFX-POBXSPIYSA-N 298.218 -0.405 30 1 CBEF O=C1C=C/C(=C\NNC2=CC=C(Cl)NN2)C(=O)C1=O 104006033 ZQKKDNSWCSGNDF-AATRIKPKSA-N 280.671 -0.729 30 3 CBEF CC1=C[C@H]2O[C@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)C1=O 100257344 LINOMUASTDIRTM-RQRNORQUSA-N 296.319 -0.838 30 1 CBEF endogenous,in-man C[C@@H]1CCCN=C1/N=C(\P(=O)(O)O)[PH](O)(O)O 169727341 LYWMLSVLSNUAQS-MQMLQLMOSA-N 286.161 -0.180 30 1 CBEF NCC1=N[C@@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O 5975835 MONOYMGQJZJGBR-NSHDSACASA-N 261.281 -0.545 30 1 CBEF in-vivo Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC2 13555877 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N#C[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1 4556832 ZKSZEJFBGODIJW-KLVXDSBYSA-N 295.291 -0.932 30 1 CBEF in-man Cc1cc(N2CCCC2)nc(N)[n+]1OS(=O)(=O)O 39341362 SOGLHRCECLDBPT-UHFFFAOYSA-O 275.310 -0.909 30 1 CBEF OC[C@@H]1O[C@@H](O/N=C\[C@@H]2C[C@H]3C=C[C@@H]2C3)[C@H](O)[C@@H](O)[C@@H]1O 40752641 SBCZKKHWVDLWQM-RCNVPKFQSA-N 299.323 -0.999 30 1 CBEF OC[C@@H]1O[C@@H](O/N=C/Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 28524715 RWJHDWKBWMZNFB-KLOJRNTNSA-N 297.307 -0.969 30 1 CBEF C[C@H](O)[C@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21 27410198 VHRKITOGRLSBJD-FXQIFTODSA-N 279.256 -0.929 30 1 CBEF O=C(O)Cc1ccc(S(=O)(=O)NCC(=O)NO)cc1 1772617357 LYPKUBIZFGPBFS-UHFFFAOYSA-N 288.281 -0.903 30 1 CBEF CCOC(=O)C(=O)N(O)[C@H]1CC[C@@H](P(=O)(O)O)C1 13644187 JYDYIVNHQSXVJE-NKWVEPMBSA-N 281.201 -0.134 30 1 CBEF C=C[C@@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21 27409417 OLCSAIWMKVBNCC-YUMQZZPRSA-N 261.241 -0.124 30 1 CBEF O=C(CN1C(=O)CNC2(CCCCCCC2)C1=O)NO 72108145 GMWJBGRUJTZWIX-UHFFFAOYSA-N 283.328 -0.067 30 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30 1 CBEF CC(=O)O/N=C1\C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 33815881 YUONALJBFIAJOF-IIWNQVTDSA-N 297.267 -0.956 30 1 CBEF CC(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC[C@@]3(O)[C@@H]4O[C@@H]4[C@]2(O)[C@@]13C 95910180 OHFYMBAVFZNQTM-ULZPOIKGSA-N 296.319 -0.538 30 1 CBEF biogenic,in-vitro CCC1=C(OC)C(=O)C2=C(C1=O)S(=O)(=O)CCN2 101924454 LZVPDRKUPJKXCH-UHFFFAOYSA-N 271.294 -0.322 30 1 CBEF CC(=O)O[C@@H]1/C=C/[C@@H]2O[C@@H]2C(=O)O[C@H](C)C[C@H]1O 238740577 FGKZKXGAWZPSOJ-DVWLUYGDSA-N 256.254 -0.062 30 1 CBEF N[C@H](C(=O)NO)C(=O)NCCCc1ccccc1 35275514 GMSLRTKCCWZHSH-JTQLQIEISA-N 251.286 -0.432 30 1 CBEF CC[C@@H](C)[C@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O 100386972 RGSNZCDTMPKBOP-APPZFPTMSA-N 287.364 -0.185 30 1 CBEF endogenous,in-vitro N#Cc1cc(C(N)=O)c(N)[nH]c1=N[C@@H]1CCCC[C@@H]1N 1857620935 FSWMVYAMDQAFDD-VHSXEESVSA-N 274.328 -0.262 30 1 CBEF C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@H](O)[C@@]1(C)[C@]3(CO3)[C@@H]3O[C@@H]3[C@@]21O 95098767 CCAZWUJBLXKBAY-SHDYCOSSSA-N 294.303 -0.618 30 1 CBEF biogenic,in-vitro OC[C@@H]1O[C@H](Nc2ccccc2C=NO)[C@@H](O)[C@H]1O 263591211 MYHIASDRWCYSOA-BJDJZHNGSA-N 268.269 -0.654 30 3 CBEF CCOC(=O)C(=O)N(O)[C@@H]1CC[C@H](P(=O)(O)O)C1 13644190 JYDYIVNHQSXVJE-RQJHMYQMSA-N 281.201 -0.134 30 1 CBEF C[C@@H](CS)C(=O)N(CC(=O)O)[C@H]1CCS(=O)(=O)C1 27731834 UVSVKNSUELWONQ-YUMQZZPRSA-N 295.382 -0.347 30 1 CBEF NC(N)=N/N=C/c1nc2sccn2c1[N+](=O)[O-] 5975177 AQZTYZBCDOYHDI-XCVCLJGOSA-N 253.247 -0.089 30 1 CBEF Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CO)C(=O)[C@H]1O 66166914 DMGPQGOOCCLGOU-APPZFPTMSA-N 279.231 -0.891 30 1 CBEF in-vitro Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/O 27557609 JKWXVBVCFMNSRA-UHFFFAOYSA-P 291.311 -0.152 30 1 CBEF CC(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)[C@@H]3O[C@@H]3[C@]3(CO3)[C@@]1(C)[C@@H]2O 2356769323 BGCHVCPVTOYOBZ-JJGUARBVSA-N 296.319 -0.538 30 1 CBEF C#Cc1cn(C/C=C2\OC(=O)C(O)=C2O)c(=O)[nH]c1=O 28643150 HEZZUCUJQNMRSL-CLTKARDFSA-N 276.204 -0.714 30 1 CBEF CC#CC#CC=C1O[C@]2(CC[C@H](O)CO2)[C@@H](O)[C@@H]1O 2356479858 GTFWQJQHSKVSMK-AHLTXXRQSA-N 264.277 -0.483 30 1 CBEF Cc1cn([C@H]2C=C[C@@](C#N)(CO)S2)c(=O)[nH]c1=O 35080410 YZZLAUINBWBMDI-LDYMZIIASA-N 265.294 -0.099 30 1 CBEF CC#CC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 2356387927 LOSQXYOWYFPTDX-JGVFFNPUSA-N 256.258 -0.839 30 1 CBEF C=C1C=C[C@@]2([C@@H]3[C@H](C)COC(=O)[C@@H]3O[C@]2(C)O)[C@@H](O)[C@H]1O 13414791 JCKVAXRAVFAUJA-WWHMTQAXSA-N 296.319 -0.263 30 1 CBEF in-man CC(=O)O[C@@H]1C[C@@H](C)OC(=O)[C@H]2O[C@H]2/C=C/[C@@H]1O 40834619 GITGKBOJRJGOIP-GGFJVNIXSA-N 256.254 -0.062 30 1 CBEF O=C(NC1=C[C@H](O)[C@H]2O[C@@H]2C1=O)c1ccccc1O 100983444 RTMIXZGHZZAOSU-MVWJERBFSA-N 261.233 -0.283 30 1 CBEF N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](N)C1([C@@H](O)CO)CCCC1 28468992 BUOKTADOTMIIFF-BNDIWNMDSA-N 293.367 -0.260 30 1 CBEF N#Cc1nc(N[C@@H]2CCOC2)c(N)c(N2CCOCC2)n1 40980160 WOCQYAHWWSPUDN-SECBINFHSA-N 290.327 -0.032 30 1 CBEF CC1=C[C@H]2O[C@@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)C1=O 100257331 LINOMUASTDIRTM-PYYQUQTDSA-N 296.319 -0.838 30 1 CBEF endogenous,in-man CC#Cc1cn([C@@H]2CO[C@H](CO)[C@H](O)C2)c(O)nc1=O 253644817 HXHSZXRAJSOPBL-HBNTYKKESA-N 280.280 -0.997 30 1 CBEF CO[C@@H]1CS(=O)(=O)c2cc(C(=O)N=C(N)N)ccc21 13555888 IYTDXAXRKQSXRA-MRVPVSSYSA-N 283.309 -0.425 30 1 CBEF N/C(=N\CCC[C@H](N)C(=O)O)NCc1c[nH]cn1 26744622 HYQVJAYVFZBIQJ-QMMMGPOBSA-N 254.294 -0.994 30 1 CBEF OC[C@@H]1O[C@H](Nc2ccccc2C=NO)[C@H](O)[C@@H]1O 263591212 MYHIASDRWCYSOA-QCNOEVLYSA-N 268.269 -0.654 30 3 CBEF CCCCS(=O)(=O)On1c(=O)[nH]c2cccnc2c1=O 40504197 QVMBCLQALFZSKV-UHFFFAOYSA-N 299.308 -0.357 30 1 CBEF CCS(=O)(=O)C[C@H](C)OCn1cc[n+](C)c1/C=N/O 28769274 IHPSTXVYJBSIRP-JTQLQIEISA-O 290.365 -0.082 30 1 CBEF Cc1cn([C@H]2C[C@H](O)[C@@](C#N)(CO)S2)c(=O)[nH]c1=O 29132959 MKDUISXGNKFKCM-VAOFZXAKSA-N 283.309 -0.904 30 1 CBEF Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](/C=N/O)O1 40786452 MJNPXASWULCQTA-PIDZABGSSA-N 264.245 -0.483 30 1 CBEF N#Cc1cc2nc([C@H](O)[C@@H](O)CO)[nH]c2cc1C#N 586892167 TZMBCXMAKYQJQR-WDEREUQCSA-N 258.237 -0.307 30 1 CBEF CC(=O)OC1=C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H](C)C1=O 1613507 BJYUGMOTHROEOV-CDUCUWFYSA-N 298.226 -0.391 30 1 CBEF CCN=C1N[C@H]2[C@H](O[C@H](CO)[C@H](F)[C@@H]2O)S1 1857601401 PMUWLFAMOSIEGD-RZUNNTJFSA-N 250.295 -0.517 30 1 CBEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COCC(=O)O 2356309386 BFNDAJDAKFHOKF-GRYCIOLGSA-N 280.324 -0.453 30 1 CBEF C#C/C=C/[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 49031912 NORAQAPAOWOYPL-AFJMEEBASA-N 287.279 -0.783 30 1 CBEF CC1=C(N2CC2)C(=O)c2c(c(CO)c(CO)n2C)C1=O 13558561 RYAXHNNECILYTJ-UHFFFAOYSA-N 276.292 -0.022 30 1 CBEF C=CCOc1noc(C(=O)O)c1C[C@H](N)C(=O)O 13835692 FXGVZFKIYYQHDE-LURJTMIESA-N 256.214 -0.108 30 1 CBEF N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](N)C1([C@@H](O)CO)CCCC1 28468998 BUOKTADOTMIIFF-MOLYVOAJSA-N 293.367 -0.260 30 1 CBEF CC[C@H](C(=O)O)[C@H](O)[C@H](NC(=O)/C=[N+](\[O-])OC)C(C)C 33954151 KQZPUTFJOHDSFS-XSQUZPPWSA-N 290.316 -0.259 30 1 CBEF CC(C)[C@H](NC(=O)[C@@H](NC(=O)CS)C(C)C)C(N)=O 49000348 HZTPOAPCICWCII-UWVGGRQHSA-N 289.401 -0.317 30 1 CBEF CC1(C)[C@@H](O)C2=C([C@@H]1O)[C@@](C)(O)C1(CC1)[C@](C)(O)C2=O 238743020 MVHBMSFOLKLQJQ-BNQQVVLKSA-N 282.336 -0.091 30 1 CBEF C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@]1(O)OC[C@H]3[C@@H]4O[C@@H]4[C@]2(O)[C@]31C 238743280 WYICBWAJUDSOHY-LTHBCNJCSA-N 294.303 -0.413 30 1 CBEF C[C@@H](O)CNC1=NC(N)=NC(=O)/C1=N/Nc1ccccc1 104000406 WOOMCBCHKUAPRI-KYFQNSIVSA-N 288.311 -0.322 30 3 CBEF C=C1C=C[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O 28864501 ZPOXTFXRPNQCLH-GXSJLCMTSA-N 250.254 -0.153 30 1 CBEF C=C[C@@H](CCCCC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356640053 MPSRBJBPHXIOFN-IIEFLBBWSA-N 290.356 -0.062 30 1 CBEF Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C/C2=N\O 13555861 MAZVBLSZSNQROY-OVCLIPMQSA-N 296.308 -0.626 30 1 CBEF CCOc1c(/C=N/C(C)=O)c(=O)n(C)c(=O)n1C 96173271 QWONQMGMTIKOOE-WUXMJOGZSA-N 253.258 -0.552 30 1 CBEF CCC/N=C1/C[C@@](O)(CO)CC(NCC(=O)O)=C1OC 238763397 PCMHOQFPFCUXRX-GFAPJHNFSA-N 286.328 -0.113 30 1 CBEF C#CCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)C1CC1 2356298825 DSTOGMJMEPWLAU-RYUDHWBXSA-N 263.341 -0.275 30 1 CBEF C#CCc1cn([C@H]2C[C@@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 27884958 BCMUPAHEASWJIR-KXUCPTDWSA-N 282.321 -0.930 30 1 CBEF C#CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O 95595817 HHHVDWVNPMQYAK-SFYZADRCSA-N 256.258 -0.981 30 1 CBEF CC1=C[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1 100950584 PXEBOIUZEXXBGH-PPHWHCQRSA-N 282.336 -0.017 30 1 CBEF C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO 72119740 PNECUZATEXIMPK-KWQFWETISA-N 263.297 -0.289 30 1 CBEF Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H]2O[C@H]2[C@H]1O 40836593 YJNQJIDFTZAUSB-ZCBVHYEASA-N 251.221 -0.379 30 1 CBEF C=C1[C@H](CO)OC[C@@H]1n1cnc2c(=O)[nH]c(N)nc21 5851995 LIOLZLHYFFGYRG-BQBZGAKWSA-N 263.257 -0.810 30 1 CBEF C=CCO[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O 13582117 VQTMRCJHLJOJFW-DRGKHVIXSA-N 259.233 -0.218 30 1 CBEF C=C1[C@@H](n2cc(CC)c(N)nc2=O)O[C@H](CO)[C@@H]1O 27884579 QDPAMGCFBHETGN-KKZNHRDASA-N 267.285 -0.805 30 1 CBEF Nc1ncnc2c1ncn2[C@H]1O[C@@H](/C=N/O)C[C@@H]1O 29347066 OABUYDXUXFTKHN-PURDTHDPSA-N 264.245 -0.483 30 1 CBEF N[C@H](C(=O)NO)C(=O)NCc1ccc(Cl)cc1 35272847 OGTJYIPAKYEFNR-QMMMGPOBSA-N 257.677 -0.211 30 1 CBEF in-vivo Cc1ncc([N+](=O)[O-])n1CCNCc1no[n+]([O-])c1C#N 42922672 FHZJPYDLQWKSLO-UHFFFAOYSA-N 293.243 -0.617 30 1 CBEF CC(=O)O[C@H]1C[C@H](C)OC(=O)[C@H]2O[C@H]2/C=C/[C@@H]1O 238772128 GITGKBOJRJGOIP-RENSPFRPSA-N 256.254 -0.062 30 1 CBEF CC=C[C@@H]1C=CC(=O)[C@H](O)[C@]12C(=O)O[C@H](C)[C@H]2O 2356793741 KRDUCTYOAPQUHL-VZUQHIROSA-N 252.266 -0.029 30 1 CBEF N#C[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1 14502967 ZKSZEJFBGODIJW-XQZGEAEESA-N 295.291 -0.932 30 1 CBEF endogenous,in-man CC1(C)OC(=O)C(/C=N/[C@H](CC(N)=O)C(=O)O)=C(O)O1 4177179 MIHOXVREPJYUEK-ATKUDTDSSA-N 286.240 -0.535 30 1 CBEF O=C(NO)[C@@H](O)C(=O)NCCCc1ccccc1 13777242 ASHODFDXFLFEKF-JTQLQIEISA-N 252.270 -0.398 30 1 CBEF C/C(=C\C(=O)N(O)CCC[C@H](N)C(=O)O)CCO 15248674 WRFIKQWBKYAFNH-FLOXNTQESA-N 260.290 -0.275 30 1 CBEF CC(=O)N(CC#CCN1CCCC1)S(C)(=O)=O 27646039 BRBPFEUWXULZOO-UHFFFAOYSA-N 258.343 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-0.235 30 1 CBEF O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO 66252821 KHCZZISCPQRODX-UHFFFAOYSA-N 292.288 -0.686 30 1 CBEF CCCCCC#CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 95552545 BIGVSHYCXYSQJA-LXTVHRRPSA-N 285.384 -0.281 30 1 CBEF C=CC[C@H](O)[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O 167274422 BSFRIKOVSHTWGX-LZISRMJESA-N 274.342 -0.939 30 1 CBEF CC(C)(CO)NCC(=O)N1[C@@H](C#N)CC[C@@H]1C#N 169702818 GDYIRHKDJLPJTB-NXEZZACHSA-N 250.302 -0.246 30 1 CBEF O=C(CN1Cc2ccccc2NS1(=O)=O)NO 13530612 TXMLKZANHLZRJU-UHFFFAOYSA-N 257.271 -0.336 30 1 CBEF C/C=C/[C@H](O)[C@H](O)[C@@H]1CC2=C[C@@H](O)[C@@](C)(O)C(=O)C2=CO1 139537230 GMZCDOTXVJKLNB-OBCOBNOASA-N 296.319 -0.422 30 1 CBEF CCS(=O)(=O)C[C@@H](C)OCn1cc[n+](C)c1/C=N/O 28769272 IHPSTXVYJBSIRP-SNVBAGLBSA-O 290.365 -0.082 30 1 CBEF O=C1CC2(OCCO2)C(n2ccc(=O)[nH]c2=O)=C1Cl 82052851 CCBMBCXQJSUKIY-UHFFFAOYSA-N 284.655 -0.340 30 1 CBEF Nc1ncnc2c1ncn2[C@@H]1O[C@H](C#CCl)[C@@H](O)[C@H]1O 33496025 LBTQNQQGWSHEON-IOSLPCCCSA-N 295.686 -0.773 30 1 CBEF C#CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO 40872626 SXIWQIKWMZEBMC-ZDUSSCGKSA-N 298.383 -0.208 30 1 CBEF N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1([C@@H](O)CO)CCCC1 13648752 BUOKTADOTMIIFF-QNWJLWSRSA-N 293.367 -0.260 30 1 CBEF O=C(CN1CCNc2ccccc2S1(=O)=O)NO 13518115 WSGAVYSGAQDOGU-UHFFFAOYSA-N 271.298 -0.392 30 1 CBEF CC(C)[C@@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O 100388768 VGEARZCRJTXFKO-MRVPVSSYSA-N 273.337 -0.575 30 1 CBEF endogenous,in-vitro NC1=C(Cl)C(=O)c2c([C@@H](O)CO)c[nH]c2C1=O 13915212 HGURXOJCPLDAEO-BYPYZUCNSA-N 256.645 -0.172 30 1 CBEF CCC[S@+](C)CC(O)(P(=O)(O)O)P(=O)(O)O 28862523 OERLXARSFHUGBV-MRXNPFEDSA-O 295.210 -0.354 30 1 CBEF O=C1C=C/C(=C/NNC2=c3ccccc3=NC2=O)C=C1O 15952957 NHAOGOPZGCRYHI-HJWRWDBZSA-N 281.271 -0.487 30 3 CBEF CC(C)[C@H](N)C(=O)NC[C@H](CS)CCC(N)=O 27083953 HONQSBLFXWWTHO-SCZZXKLOSA-N 261.391 -0.103 30 1 CBEF O=C(O)C[C@H](NCc1cccc(C(=O)O)c1)C(=O)NO 1857638957 JNQIAZIHAYTONP-VIFPVBQESA-N 282.252 -0.177 30 1 CBEF C[C@H]1CC(=O)N(N(C)C)[C@]2(C#N)C(=O)N=C(N)[C@@]12C#N 31870903 ZFPODCJDWBJMNQ-UPZJHPNMSA-N 274.284 -0.999 30 1 CBEF COC1=C(NCCCC(=O)O)C[C@@](O)(CO)CC1=O 2356848697 PHMFQSVGWKFYII-LBPRGKRZSA-N 273.285 -0.615 30 1 CBEF CN(CC#CCN1CCCC1)C(=O)CCC(=O)NCCN 27848915 WNBAVKNXICXMAZ-UHFFFAOYSA-N 294.399 -0.601 30 1 CBEF C[n+]1ccn(CCCCS(C)(=O)=O)c1/C=N/O 28769979 FUPYTNHGCJRZDF-UHFFFAOYSA-O 260.339 -0.055 30 1 CBEF Cn1cncc1C(=O)NCC(=O)N1CCC[C@H]1C#N 169310696 ZLOHMZQDNJLLNP-VIFPVBQESA-N 261.285 -0.336 30 1 CBEF C#Cc1c(C#N)ncn1[C@@H]1S[C@H](CO)[C@@H](O)[C@H]1O 1857568490 KSNDQRPLZJBFFS-GWOFURMSSA-N 265.294 -0.936 30 1 CBEF C#CCNC(=O)[C@@H]1O[C@H](CCN2CCOCC2)CC[C@@H]1O 2356663017 QAEOWIKEOLVRSG-MELADBBJSA-N 296.367 -0.633 30 1 CBEF O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NO 103266772 CLYUHRLDVUYJBU-UHFFFAOYSA-N 270.266 -0.273 30 1 CBEF C[C@@H](C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO 29488075 WUNNBEPJEAGSMI-SCZZXKLOSA-N 280.280 -0.060 30 1 CBEF COC(=O)[C@H](C)CC[C@@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O 653799998 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CBEF OC[C@@H]1O[C@@H](O/N=C\[C@@H]2C[C@H]3C=C[C@H]2C3)[C@@H](O)[C@@H](O)[C@@H]1O 169360628 SBCZKKHWVDLWQM-WQVIQXLLSA-N 299.323 -0.999 30 1 CBEF N#C[C@]1(Oc2cc(O)c(O)c(O)c2O)C=C[C@@H](O)[C@H]1O 2356713732 QKNRHOUEJFBVGL-IDTHNEBUSA-N 281.220 -0.558 30 1 CBEF CO[N+]([O-])=CC(=O)N[C@@H](C(C)C)[C@@H](O)[C@@H](C)C(=O)O 100303525 GMJHMZVGDYXZRQ-JEZHCXPESA-N 276.289 -0.649 30 1 CBEF in-vitro C#CCNc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1 13537427 DFRHCKHXGKQVLI-UHFFFAOYSA-N 297.336 -0.142 30 1 CBEF Cc1ncc([N+](=O)[O-])n1CCOS(=O)(=O)ON 261190566 YZWMPVHXWBGMRV-UHFFFAOYSA-N 266.235 -0.749 30 1 CBEF C[C@@H]1O[C@H](Oc2ccc(CC#N)cc2O)[C@H](O)[C@H](O)[C@@H]1O 2356485463 HVBYLVXHDOGZHK-OSHDJZDNSA-N 295.291 -0.335 30 1 CBEF CC[C@@H](C(=O)O)[C@H](O)[C@H](NC(=O)C=[N+]([O-])OC)C(C)C 100302194 KQZPUTFJOHDSFS-IEBDPFPHSA-N 290.316 -0.259 30 1 CBEF in-vitro CNC1=C(N2C[C@@H]2C)C(=O)C(NC)=C(N2C[C@@H]2C)C1=O 103296504 LDUHAJVZIBJZLD-ZCUYHSQOSA-N 276.340 -0.592 30 1 CBEF C#C[C@]1(CO)C[C@H](n2cnc3c(O)nc(=N)[nH]c32)C[C@H]1O 1857641342 QDGFOSBZTHTUFW-OTPXZMOZSA-N 289.295 -0.748 30 1 CBEF CC#Cc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1 28760321 JJADQMVWPKZGHX-QXFUBDJGSA-N 289.295 -0.579 30 1 CBEF CCCCCCCCNC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO 165778854 ZRRNJJURLBXWLL-RQJABVFESA-N 293.404 -0.628 30 1 CBEF CC(=O)OC/C=C/[C@H]1O[C@H]1[C@H]1O[C@H]1C#CC#CC#CCO 33820527 CVFDUGAXSFOYQC-JECICDOZSA-N 286.283 -0.357 30 1 CBEF CCCCOC(=O)COC1=C(O)O[C@H]([C@H](O)CO)C1=O 100819060 FCEPTXGYPAOSHZ-GMSGAONNSA-N 290.268 -0.606 30 1 CBEF Cn1c(O)c(/C=N\CCCCCC(=O)O)c(=O)n(C)c1=O 1779598601 JFFQWIJVQURBEC-ZSOIEALJSA-N 297.311 -0.147 30 1 CBEF CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@H](O)[C@H](O)[C@@H](C)N12 2356327863 KPYVGDDMDIZOCY-HKSFMPNISA-N 280.324 -0.323 30 1 CBEF N#C[C@]1(Oc2cc(O)c(O)c(O)c2O)C=C[C@H](O)[C@H]1O 2356713734 QKNRHOUEJFBVGL-OECDLBLWSA-N 281.220 -0.558 30 1 CBEF NCC1=N[C@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O 5975834 MONOYMGQJZJGBR-LLVKDONJSA-N 261.281 -0.545 30 1 CBEF in-vivo C1O[C@H]1CO[C@@H]1CO[C@@H]2[C@H](OC[C@H]3CO3)CO[C@H]12 73298932 JEBWAOITKHXCBF-PAUJSFGCSA-N 258.270 -0.648 30 1 CBEF CC(=O)O[C@@H]1C[C@H](C)OC(=O)[C@@H]2O[C@H]2C=C[C@@H]1O 2356523812 GITGKBOJRJGOIP-FLRBJKBBSA-N 256.254 -0.062 30 1 CBEF CO[C@H]1/C(=N/Cc2ccc(C)cc2)N[C@H](CO)[C@H](O)[C@@H]1O 653762741 FXSKLPRSARGBAE-ZOBORPQBSA-N 294.351 -0.406 30 1 CBEF OC[C@@H]1O[C@H](Nc2ccccc2C=NO)[C@H](O)[C@H]1O 263591214 MYHIASDRWCYSOA-YFKTTZPYSA-N 268.269 -0.654 30 3 CBEF C[C@@H]1O[C@@H](Oc2ccc(CC#N)cc2)[C@@H](O)[C@@H](O)[C@H]1O 85909122 OBJREHLZEIEGDU-KDPWEKEESA-N 279.292 -0.041 30 1 CBEF in-man C/C(=C\CO)C(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C 238776156 SESWACBWBDFSTG-MABOTZJFSA-N 298.335 -0.029 30 1 CBEF CCO[C@@H]1O[C@H]([C@@H](O)CO)C(=Cc2ccc(CO)o2)C1=O 2356416699 BZYWUUOYZGMMHF-FPMFFAJLSA-N 298.291 -0.161 30 1 CBEF NS(=O)(=O)c1ccc(NNC2=CC(=O)C(=O)N=C2)cc1 104031102 UTVZBFVKOFPBDM-UHFFFAOYSA-N 294.292 -0.686 30 3 CBEF CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO 13439889 JAWBGTRXBCUBLS-JTQLQIEISA-N 279.296 -0.693 30 1 CBEF CC(=O)Nc1ccc2c(c1)[n+]([O-])c(N)c(C#N)[n+]2[O-] 100803161 CNWMRCZLFKMFNT-UHFFFAOYSA-N 259.225 -0.481 30 1 CBEF NC(=O)C1=C(N)C(=O)C=C(Nc2ccccc2O)C1=O 101664287 PAYLFJFRBIHGBV-UHFFFAOYSA-N 273.248 -0.462 30 1 CBEF N#Cc1nc(Cl)cc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c12 586887768 JBQJMEZZCKKAEP-HTQZYQBOSA-N 282.643 -0.038 30 1 CBEF CNC(=O)[C@H]1C[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1 587236493 WRJVFEIBSWRSJV-WDSKDSINSA-N 267.252 -0.054 30 1 CBEF C=C[C@@]1(CO)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 27211774 DMMHWMLOGNSFSI-SKDRFNHKSA-N 250.254 -0.153 30 1 CBEF CO[N+]([O-])=CC(=O)N[C@H](C(C)C)[C@H](O)[C@@H](C)C(=O)O 100303522 GMJHMZVGDYXZRQ-SZEHBUNVSA-N 276.289 -0.649 30 1 CBEF in-vitro CC[C@H](C)[C@H](N)C(=O)N1CS(=O)(=O)C[C@H]1C#N 26661894 NVFXPOLAOQFLQA-YIZRAAEISA-N 259.331 -0.534 30 1 CBEF C=CCCC(=N)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238770586 XSSSPBDFYIPWQM-ZHVGPZTNSA-N 277.342 -0.537 30 1 CBEF CC1=C2C[C@H](O)[C@]3(O)C(=O)OC[C@@]3(C)[C@H]2CC1=O 2356416048 GQOIWZICLSNVJT-JBSCMGISSA-N 252.266 -0.049 30 1 CBEF CC=C[C@@H]1C=CC(=O)[C@H](O)[C@]12C(=O)N(OC)[C@@](C)(O)[C@@H]2O 2356461866 WPBMDZHQYKUDMH-JOHKGCTHSA-N 297.307 -0.862 30 1 CBEF NC(N)=NCCC[C@H](N)C(=O)N1CCCC1=C(O)O 69486354 NIIGCGAPJZCUPO-ZETCQYMHSA-N 271.321 -0.725 30 1 CBEF endogenous,in-vitro N#Cc1cccc(NC(=O)[C@H]2C[C@H](O)[C@@H](N)C[C@@H]2N)c1 27078092 XMSBMTAGAADXCS-CYDGBPFRSA-N 274.324 -0.078 30 1 CBEF N#Cc1nc(Cl)cc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c12 586887776 JBQJMEZZCKKAEP-YUMQZZPRSA-N 282.643 -0.038 30 1 CBEF CC(=O)O[C@@H]1C=C[C@@H]2O[C@@H]2C(=O)O[C@H](C)C[C@@H]1O 2356563460 FGKZKXGAWZPSOJ-GSLIMFEQSA-N 256.254 -0.062 30 1 CBEF C=C1CO[C@]2(O)C[C@H](C)[C@@H]3C=C[C@](C)(O)[C@H](O)[C@H]3[C@]12O 2356777451 VYPRBOJHKULSRI-WNSWECOVSA-N 282.336 -0.054 30 1 CBEF CS(=O)(=O)Nn1c(O)nc2cc(C#N)ccc2c1=O 71340497 IIJURLDXZQLUBZ-UHFFFAOYSA-N 280.265 -0.523 30 1 CBEF O=C(CNS(=O)(=O)CCc1ccccc1)NO 95920859 CWDYQHCEZVYJNX-UHFFFAOYSA-N 258.299 -0.346 30 1 CBEF in-vitro N[C@H](CS)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100386283 LNLRTMPJYCTNHX-ZCFIWIBFSA-N 258.303 -0.389 30 1 CBEF endogenous,in-vitro CNS(=O)(=O)NCc1nc2cc(C#N)c(C#N)cc2[nH]1 586943262 XUQOQLFHIYKBHC-UHFFFAOYSA-N 290.308 -0.140 30 1 CBEF C=CCCN=CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356425913 NCWFGOSXGPNCHQ-NMUGVGKYSA-N 277.342 -0.876 30 1 CBEF C=C1[C@H]2[C@@H](O)[C@@H](C(C)C)C[C@@H]3O[C@H]1[C@@H](O)[C@@H](O)[C@@]32O 2356324135 GUOWYTGCMUSCDT-JOUGLVKWSA-N 270.325 -0.571 30 1 CBEF COC1=C(C)C(=O)C2=C(C1=O)[C@H](CO)N(C=O)C=C2 2356797688 OIAGOOBRXNYFGV-VIFPVBQESA-N 263.249 -0.298 30 1 CBEF CO[C@H]1O[C@H](CSCCC#N)[C@@H](O)[C@H](O)[C@H]1O 1857635802 XRCNEXYBECNMJZ-SPFKKGSWSA-N 263.315 -0.913 30 1 CBEF C=C1C(=O)[C@]2(C(=O)N1OC)[C@H](C=CC)C=C[C@@H](O)[C@@H]2O 2356395891 WNQTYOGJNYJANW-KOXOONSLSA-N 279.292 -0.057 30 1 CBEF CC[C@@H](C(=O)O)[C@@H](O)[C@H](NC(=O)C=[N+]([O-])OC)C(C)C 100302202 KQZPUTFJOHDSFS-FBIMIBRVSA-N 290.316 -0.259 30 1 CBEF in-vitro O=[N+]([O-])c1ccccc1NN=C(CO)[C@@H](O)CO 2356811087 BDXWAFMRWODOMC-JTQLQIEISA-N 255.230 -0.292 30 1 CBEF Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](/C=N/O)O1 29393084 MJNPXASWULCQTA-ZHZXMDQTSA-N 264.245 -0.483 30 1 CBEF C#C[C@]1(CO)O[C@@H](n2cnc3cncnc32)C[C@H]1O 27521027 WKHUPTOWRXYBRB-CKYFFXLPSA-N 260.253 -0.530 30 1 CBEF CCOC(=O)[C@@]1(CS)N[C@H](C(=O)O)CS1 28825350 WWPSFKWMXCRWSJ-XNCJUZBTSA-N 251.329 -0.035 30 1 CBEF N/C(=N\CCC[C@H](N)CNCc1cccnc1)N[N+](=O)[O-] 13518000 YFRGVCGJTQQYQT-NSHDSACASA-N 295.347 -0.625 30 1 CBEF C[C@@]1(O)OC[C@@]23O[C@]21[C@@H](O)c1c(O)cccc1[C@H]3O 39153368 FFOFXXVVSZUIAV-FHUSYTEZSA-N 266.249 -0.281 30 1 CBEF CC(C)C1=C[C@@H]2[C@H](C)[C@H](O)[C@H](O)[C@@H]2[C@](O)(CO)CC1=O 2356831198 JMZPBDMUFBEWDQ-HFPINDHESA-N 284.352 -0.131 30 1 CBEF CC(=O)O[C@@H]1C=C[C@@H]2O[C@@H]2C(=O)O[C@@H](C)C[C@@H]1O 2356563462 FGKZKXGAWZPSOJ-MFOSBRBKSA-N 256.254 -0.062 30 1 CBEF CCN=C1N[C@H]2[C@H](O[C@H](CO)[C@@H](F)[C@@H]2O)S1 1857601402 PMUWLFAMOSIEGD-UIAUGNHASA-N 250.295 -0.517 30 1 CBEF N#Cc1cccc(NC(=O)[C@H]2C[C@H](O)[C@@H](N)C[C@H]2N)c1 27078076 XMSBMTAGAADXCS-RNJOBUHISA-N 274.324 -0.078 30 1 CBEF NC(N)=Nc1nc(N)nc2c1ncn2CC(F)(F)F 95590536 FBGITNMATNXWPI-UHFFFAOYSA-N 274.210 -0.124 30 1 CBEF Cc1cn([C@@H]2C[C@@H](O)[C@](C#N)(CO)C2)c(=O)nc1O 1857647300 PKJLJUFXRTZEHQ-KBVBSXBZSA-N 265.269 -0.545 30 1 CBEF CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](OC(=O)[C@]3(O)CO)[C@@H]12 2356473334 BJPCIEHNZYNRIY-GWJZTGGPSA-N 294.303 -0.522 30 1 CBEF CC(=O)OCC=C[C@@H]1O[C@@H]1[C@@H]1O[C@H]1C#CC#CC#CCO 2356695339 CVFDUGAXSFOYQC-JONQDZQNSA-N 286.283 -0.357 30 1 CBEF COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N(C=O)C=C2 2356797687 OIAGOOBRXNYFGV-SECBINFHSA-N 263.249 -0.298 30 1 CBEF CC1(C)OC2=CC(=O)[C@]3(C)O[C@H]3[C@@]23O[C@H](O)[C@H]1O3 2356797875 OOHJEODSBPBDCB-TWXYISROSA-N 254.238 -0.151 30 1 CBEF C[C@H]1CC(=O)N(N(C)C)[C@@]2(C#N)C(=O)N=C(N)[C@@]12C#N 1647993 ZFPODCJDWBJMNQ-BPTDKIDVSA-N 274.284 -0.999 30 1 CBEF OC[C@@H]1O[C@H](Nc2ccccc2C=NO)[C@@H](O)[C@@H]1O 263591213 MYHIASDRWCYSOA-USZNOCQGSA-N 268.269 -0.654 30 3 CBEF NCCc1c[nH]c2c1C(=O)C1=C(NCCS1(=O)=O)C2=O 210999101 YWURZNZHGQFWQF-UHFFFAOYSA-N 295.320 -0.876 30 1 CBEF C#CC#CC#CC=C[C@H](O)[C@@H]1O[C@@H]1[C@@H](O)[C@H]1CCC(=O)O1 2356326435 WXWUUBHVPFQANA-PTNZTPPNSA-N 286.283 -0.623 30 1 CBEF CC[C@H](C)C(NC(=O)[C@@H](N)CCCN=C(N)N)=C(O)O 100385942 VYCIVOMGDDFUSX-YUMQZZPRSA-N 287.364 -0.185 30 1 CBEF endogenous,in-vitro CC(=O)OC[C@@H](OC(C)=O)[C@@H]1OC(O)=C(O)C1=O 100798696 PCEFFIBBQITJMP-MUWHJKNJSA-N 260.198 -0.266 30 1 CBEF CCO[C@@H]1O[C@H]([C@H](O)CO)C(=Cc2ccc(CO)o2)C1=O 2356416701 BZYWUUOYZGMMHF-KWCYVHTRSA-N 298.291 -0.161 30 1 CBEF C=CCCN=CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356425912 NCWFGOSXGPNCHQ-KJPMQGKISA-N 277.342 -0.876 30 1 CBEF CCOC(=O)c1ccc2c(c1)[n+]([O-])c(N)c(C#N)[n+]2[O-] 100801611 DJGZRESFLHMAPQ-UHFFFAOYSA-N 274.236 -0.263 30 1 CBEF C#C[C@]1(CO)C[C@@H](n2cnc3c(N)nc(F)nc32)C[C@H]1O 1857753460 IDTLIUVKUYEWLT-HHURGBBESA-N 291.286 -0.145 30 1 CBEF N#C[C@]1(CO)C[C@H](n2cnc3c(O)nc(=N)[nH]c32)C[C@@H]1O 1857762078 XKYUBNABHVLJJT-LTMDPNIMSA-N 290.283 -0.857 30 1 CBEF CC/C=C1/C=CC(=O)[C@@H](O)[C@@]12C(=O)N(OC)[C@@](C)(O)[C@H]2O 238788774 FFIHXENRVXVAGQ-DWXKJGCFSA-N 297.307 -0.718 30 1 CBEF O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NO 1857567467 UJODPRUQLCTCNA-ZDUSSCGKSA-N 275.264 -0.115 30 1 CBEF O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NO 1857567466 UJODPRUQLCTCNA-CYBMUJFWSA-N 275.264 -0.115 30 1 CBEF C=CCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1 95552918 REJOLFLSCZDRST-ZEBDFXRSSA-N 261.299 -0.901 30 1 CBEF CC1=CC(=O)[C@](O)(CC[C@H](C)C(=O)O)[C@@H](O)[C@@H]1O 2356718905 KBOKFMMFNBVWFW-XRWULPTJSA-N 258.270 -0.531 30 1 CBEF N#Cc1c(CN2CCN(c3ncccn3)CC2)no[n+]1[O-] 1772630057 BJZXTFUXOMXPTQ-UHFFFAOYSA-N 287.283 -0.708 30 1 CBEF C=C1CCC(=O)C(=C)[C@@H](O)[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H]1O 2356545078 CWNCZRPLWFIYST-PSQVSBDFSA-N 296.319 -0.278 30 1 CBEF COC(=O)CCC[C@H](O)C#CC#C[C@H]1O[C@H]1CO 2356594213 MEGFUBLJJDARQA-UTUOFQBUSA-N 252.266 -0.543 30 1 CBEF O=C1C2=C(C(=O)c3c(CO)c[nH]c31)[S@@](=O)CCN2 2356832187 HZXFYUCVLXZFPB-SFHVURJKSA-N 266.278 -0.551 30 1 CBEF C=C(C)[C@@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@]14C 7997795 PIMZUZSSNYHVCU-BRXYPGKMSA-N 292.287 -0.062 30 1 CBEF Nc1nccc2c1ncn2[C@H](C=O)C[C@@H](C=O)CO 27525620 FBWJDXIXTXVJTQ-IUCAKERBSA-N 262.269 -0.049 30 1 CBEF NCCc1c[nH]c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O 103258210 GFOJGVWMOSYFKH-UHFFFAOYSA-N 293.304 -0.404 30 1 CBEF C=C1C(=O)[C@@]2(C(=O)N1OC)[C@H](O)[C@H](O)C=C[C@H]2C=CC 2356395888 WNQTYOGJNYJANW-BGOOENEXSA-N 279.292 -0.057 30 1 CBEF N[C@H](C(=O)NO)C(=O)N1CCN(Cc2ccccc2)CC1 35276553 DPEPGIIIIVDNPZ-GFCCVEGCSA-N 292.339 -0.837 30 1 CBEF CCO[C@@H]1O[C@@H]([C@@H](O)CO)C(=Cc2ccc(CO)o2)C1=O 2356416700 BZYWUUOYZGMMHF-IACUBPJLSA-N 298.291 -0.161 30 1 CBEF C=C1C[C@H]1C[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 14514423 UYDZYCPIQSRXKU-YIZRAAEISA-N 270.285 -0.286 30 1 CBEF endogenous,in-man Cc1cn([C@@H]2C[C@@H](O)[C@@](C#N)(CO)C2)c(=O)nc1O 1857647301 PKJLJUFXRTZEHQ-LNLATYFQSA-N 265.269 -0.545 30 1 CBEF C=C1OC(=O)[C@]2([C@@H]1O)[C@H](O)[C@@H](O)C=C[C@H]2C=CC 2356584517 GTLNIQXATYMDNB-UYNYGYNWSA-N 252.266 -0.112 30 1 CBEF C=CCNC1=N[C@H]2[C@H](O[C@H](CF)[C@@H](O)[C@@H]2O)S1 200869331 RCEUDZLMPYBZCS-JGKVKWKGSA-N 262.306 -0.350 30 1 CBEF CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2C[C@H]3O[C@H]3[C@H](C)O2)[C@H]1O 238736217 OVDCUTOSMAARTN-MGEFLRKRSA-N 290.312 -0.613 30 1 CBEF C=C(C)[C@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]41C 100373917 PIMZUZSSNYHVCU-HBLVRJRUSA-N 292.287 -0.062 30 3 CBEF in-vitro O=C(CN1C(=O)C2(OCCO2)c2cc(F)ccc21)NO 96258369 OTTUBZGGNGSHKW-UHFFFAOYSA-N 282.227 -0.123 30 1 CBEF C=CCNC1=N[C@H]2[C@H](O[C@H](C(F)F)[C@@H](O)[C@@H]2O)S1 200872242 IUEMRIJQYBDZNU-CRYJZLASSA-N 280.296 -0.055 30 1 CBEF Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H](O)[C@@H](O)C1 2356380276 YUSJPHSHLVVZRA-RJIBLYRGSA-N 290.271 -0.137 30 1 CBEF N#Cc1nc2nc([C@@]3(N)CCOC3)[nH]c2nc1C#N 587248181 HJDRKDHQABZWGP-LLVKDONJSA-N 255.241 -0.329 30 1 CBEF CC1(C)O[C@H]2O[C@H](CO)[C@@H](OS(C)(=O)=O)[C@H]2O1 5851319 BTKLXAREQZLDIF-WCTZXXKLSA-N 268.287 -0.800 30 1 CBEF CC(=O)NC1=C(N2CC2)C(=O)c2c(cnn2C)C1=O 27997468 NNDYSJPFBYNAIY-UHFFFAOYSA-N 260.253 -0.538 30 1 CBEF C[C@H](O)[C@@H](C=O)CO[C@H](C=O)n1cnc2c(N)ncnc21 253793203 WDIHIBFZWPXLOI-XHNCKOQMSA-N 293.283 -0.682 30 1 CBEF C#C[C@]1(CO)C[C@@H](n2cnc3c(O)nc(=N)[nH]c32)C[C@H]1O 1857641341 QDGFOSBZTHTUFW-HHURGBBESA-N 289.295 -0.748 30 1 CBEF C#CCN(C)CC[C@@H]1CC[C@@H](O)[C@@H](C(=O)NCCOC)O1 2356317048 LMPLZHFNVGKLIL-MJBXVCDLSA-N 298.383 -0.387 30 1 CBEF C=C1[C@H](O)[C@@]2(C(=O)N1OC)[C@H](O)[C@@H](O)C=C[C@H]2C=CC 2356746166 ZZNHVMBZKXSCKD-OIRVYTLQSA-N 281.308 -0.265 30 1 CBEF C[N+](C)(CSCC[C@H](N)C(=O)O)CC(=O)O 44404048 ODJYGJAEAUOJPS-ZETCQYMHSA-O 251.328 -0.360 30 1 CBEF C=C1CO[C@]2(O)C[C@H](C)[C@H]3CC=C(CO)[C@@H](O)[C@@H]3[C@]12O 138115163 HDBIBRMFIZZPPE-MIQUVIGZSA-N 282.336 -0.052 30 1 CBEF C=CCCC(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356632128 GDASSSSLIRTWJZ-GSLIMFEQSA-N 293.341 -0.727 30 1 CBEF CN1C(=O)CO[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]21 2356286269 FPBXFLIIPPNTGR-WDEREUQCSA-N 258.281 -0.001 30 1 CBEF CN1CCN(c2ncc3ncc(=O)n(CCC#N)c3n2)CC1 4238965 WUDDBZPPVKGFGP-UHFFFAOYSA-N 299.338 -0.148 30 1 CBEF OC[C@@H]1O[C@@H](O/N=C\[C@@H]2C[C@H]3C=C[C@@H]2C3)[C@@H](O)[C@@H](O)[C@@H]1O 169360630 SBCZKKHWVDLWQM-XYQVAKLQSA-N 299.323 -0.999 30 1 CBEF C[C@H]1O[C@@H](n2cnc3c(N)nc(N=[N+]=[N-])nc32)[C@H](O)[C@@H]1O 653847682 YMMCICZPJVZFLX-UUOKFMHZSA-N 292.259 -0.011 30 1 CBEF O=C(O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1O)c1cccc(O)c1 2356732031 SNBAWTHXVVSPPU-WCFLWFBJSA-N 294.259 -0.859 30 1 CBEF CC(C)C1=C[C@@H]2[C@H](C)[C@H](O)[C@H](O)[C@@H]2[C@@](O)(CO)CC1=O 2356831199 JMZPBDMUFBEWDQ-ZKBWIPDSSA-N 284.352 -0.131 30 1 CBEF C=CCc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 14680246 BGWWYZXBGAKMRB-AIEDFZFUSA-N 296.319 -0.406 30 1 CBEF endogenous,in-man C=C1C2=C(C(=O)C(C)=C(OC)C2=O)N2C[C@@H]3N[C@@H]3[C@]12O 43938689 BRNBVNIZRNUFFJ-HNWMMTHTSA-N 274.276 -0.773 30 1 CBEF O[C@@H]1[C@@H](O)[C@H](O)[C@@H]2O/C(=N/c3ccccc3)N[C@H]12 26577236 KKMTTWOORXFHAR-NZHYYXIDSA-N 250.254 -0.873 30 1 CBEF CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](C)N1 29061897 CIHXORKSOUAJQJ-DCAQKATOSA-N 266.345 -0.187 30 1 CBEF C=C1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21 34492930 CDYMZTASBFPTNU-NJUACVTBSA-N 297.702 -0.131 30 1 CBEF CCCC[C@@H](CC)C/N=C1/N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 653861612 BHKDECHHVWZZOA-NAWOPXAZSA-N 288.388 -0.352 30 1 CBEF C/N=C(/NC#N)NCCCCn1nc(C)ccc1=O 27210344 YVEFQEIHLNMWQR-UHFFFAOYSA-N 262.317 -0.022 30 1 CBEF CCC[S@@+](C)CC(O)(P(=O)(O)O)P(=O)(O)O 28862521 OERLXARSFHUGBV-INIZCTEOSA-O 295.210 -0.354 30 1 CBEF C#C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1O 473136182 YUURBTNPVAKOOD-MRBYEJRBSA-N 292.270 -0.554 30 1 CBEF C#C[C@]1(CO)C[C@H](n2cc(C)c(O)nc2=O)C[C@H]1O 1857754773 JIEWXBFDVGFHIL-GIPNMCIBSA-N 264.281 -0.435 30 1 CBEF N#C[C@]1(Oc2cc(O)c(O)c(O)c2O)C=C[C@@H](O)[C@@H]1O 2356713735 QKNRHOUEJFBVGL-ZSCXHOBISA-N 281.220 -0.558 30 1 CBEF C#C[C@]1(CO)C[C@@H](n2cc(C)c(O)nc2=O)C[C@H]1O 1857754774 JIEWXBFDVGFHIL-OPQQBVKSSA-N 264.281 -0.435 30 1 CBEF C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O 2356298323 SKRPBSTWXBATNS-BFHYXJOUSA-N 299.440 -0.189 30 1 CBEF C=C1C(=O)O[C@@H]2[C@H]3[C@]4(C)O[C@@H]4[C@@H]4O[C@@]43[C@](C)(O)C[C@H](O)[C@@H]12 523041859 ULWGMHRYQJWYAA-PPYZMSSDSA-N 294.303 -0.475 30 1 CBEF biogenic C#C[C@]1(CO)C[C@H](n2cnc3c(N)nc(F)nc32)C[C@H]1O 1857753461 IDTLIUVKUYEWLT-OTPXZMOZSA-N 291.286 -0.145 30 1 CBEF C[C@@H]1O[C@H](Oc2ccc(CC#N)cc2O)[C@H](O)[C@@H](O)[C@H]1O 2356485464 HVBYLVXHDOGZHK-QOVSZDDPSA-N 295.291 -0.335 30 1 CBEF CN1C(=O)[C@@]2(S)CCCN2C(=O)[C@@]1(S)CO 95597097 IVUDJWMUQXUKBA-IUCAKERBSA-N 262.356 -0.675 30 1 CBEF C#CCn1c(=O)c2c(ncn2CCCC(C)=O)n(C)c1=O 13652432 ZESGCGSDYQERLH-UHFFFAOYSA-N 288.307 -0.101 30 1 CBEF C[Si](C)(C)C#CCn1nnc2c(C(N)=O)ncn2c1=O 197978986 PHKOIHGRFJJZQA-UHFFFAOYSA-N 290.359 -0.734 30 1 CBEF CCCCCCC/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 299825218 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296.264 -0.594 30 1 CBEF C=CCO[C@@H]1CCN2C(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H]2C1 2356835345 KRALMWDGYXXWFD-USZNOCQGSA-N 280.324 -0.476 30 1 CBEF N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCOCC1 13687416 JGPBTRMEMLUQAE-TXEJJXNPSA-N 292.339 -0.476 30 1 CBEF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CS)O2)cc1F 17352608 PFPJGSFIFKFILK-FSDSQADBSA-N 262.262 -0.746 30 1 CBEF CC#COc1ccc(S(=O)(=O)NCC(=O)NO)cc1 28527131 AUKUZIAYQVAKKD-UHFFFAOYSA-N 284.293 -0.170 30 1 CBEF CO[C@H]1[C@@H](O)[C@H](O[C@H]2C[C@H]3O[C@H]3[C@@H](C)O2)O[C@H](C)[C@H]1O 238755810 OVDCUTOSMAARTN-FUUKYBLKSA-N 290.312 -0.613 30 1 CBEF OC[C@H]1[C@@H]2N/C(=N/c3ccccc3)O[C@H]2[C@H](O)[C@@H]1O 26579829 HVHMVEURTGZSLQ-PREPNJAASA-N 264.281 -0.625 30 1 CBEF CC(=O)OC/C=C/[C@@H]1O[C@H]1[C@H]1O[C@H]1C#CC#CC#CCO 33820528 CVFDUGAXSFOYQC-KSUFQWQMSA-N 286.283 -0.357 30 1 CBEF NC(N)=NC(=O)c1nc(C#Cc2ccccc2)c(N)nc1N 36430345 DTTWQZZDRUBPIN-UHFFFAOYSA-N 295.306 -0.546 30 1 CBEF C[C@@H]1N[C@@H](c2cccnc2)NC(=O)[C@@H]1CC(=O)NCC#N 208966518 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Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=N/O)C[C@H]1O 38811664 OABUYDXUXFTKHN-SFRNFAHMSA-N 264.245 -0.483 30 1 CBEF CC1(C)OC(=O)C(/C=N/CC(=O)NCC(=O)O)=C(O)O1 6498716 BHJBAEUGHYCKKB-KGVSQERTSA-N 286.240 -0.663 30 1 CBEF CNc1ncnc2c1ncn2[C@@H](C=O)C[C@H](C=O)CO 27546431 ZJTUXEADCJCWOV-RKDXNWHRSA-N 277.284 -0.195 30 1 CBEF C[C@H](CS(C)(=O)=O)OCn1cc[n+](C)c1/C=N/O 28769277 RZTPNYHCONRYAG-SECBINFHSA-O 276.338 -0.472 30 1 CBEF NCC1=C(F)C=C2C(=O)C(C(=O)O)=CN(N)[C@H]2[C@@H]1F 28868106 RFZIERCOYXLFBQ-RKDXNWHRSA-N 271.223 -0.458 30 1 CBEF CC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=N/O)[C@H]2SC1 40431285 LGBVFRCIYFGIKI-NJQKBMNKSA-N 286.265 -0.367 30 1 CBEF C=C(C)[C@@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@H]3C[C@]2(O)[C@@]14C 100373924 PIMZUZSSNYHVCU-YDQRKYPTSA-N 292.287 -0.062 30 3 CBEF in-vitro C[C@@]1(CCS)C(=O)N2CC=C[C@@H](C(=O)O)N2C1=O 13590046 XSKPAKOKPXEERW-WRWORJQWSA-N 270.310 -0.079 30 1 CBEF C#CCNC(=O)[C@@H]1Cc2nc3nc(O)nc(O)c3cc21 587369445 ICMQSTVDUKXGIG-SSDOTTSWSA-N 270.248 -0.175 30 1 CBEF Nc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1 13671778 NCMDZJCVHMEBIA-QDEBKDIKSA-N 264.205 -0.017 30 1 CBEF C1O[C@@H]1CN1c2nonc2N(C[C@@H]2CO2)c2nonc21 82053357 XYHANJKQHJGXHN-PHDIDXHHSA-N 278.228 -0.160 30 1 CBEF CC(=O)N(C)CC#CCN1CC[C@@H](OS(C)(=O)=O)C1 26014528 PYQRODULWPPOKF-GFCCVEGCSA-N 288.369 -0.481 30 1 CBEF O=C(CNS(=O)(=O)c1cccc(C(=O)O)c1)NO 1772644340 LQWXLKKDAVULET-UHFFFAOYSA-N 274.254 -0.832 30 1 CBEF N#Cc1ccc(SC[C@@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1 6535255 JXBZKHLXEPNFQZ-YVECIDJPSA-N 280.349 -0.295 30 1 CBEF C[N+](C)(CCSCC[C@@H](N)C(=O)O)CC(=O)O 45496998 ZHDMYZJDXJHQAC-MRVPVSSYSA-O 265.355 -0.317 30 1 CBEF O=C(NC1=C[C@H](O)[C@H]2O[C@H]2C1=O)c1ccccc1O 253712074 RTMIXZGHZZAOSU-WCQGTBRESA-N 261.233 -0.283 30 1 CBEF O=C(NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O)c1ccccc1O 14922542 JNDISHBDOZQLTR-SCRDCRAPSA-N 291.259 -0.921 30 1 CBEF N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCOCC1 40916560 YIKRVMBYHDSJKM-RYUDHWBXSA-N 294.355 -0.533 30 1 CBEF CC1(C)OC2=CC(=O)[C@]3(C)O[C@H]3[C@]23O[C@@H]1[C@H](O)O3 2356797877 OOHJEODSBPBDCB-ZRVQFKMMSA-N 254.238 -0.151 30 1 CBEF Cc1cc(F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N 3946343 IFCXSOAGVXFIJI-UHFFFAOYSA-N 273.289 -0.049 30 1 CBEF O[C@H]1[C@@H](O)[C@H]2N/C(=N\c3ccccc3)O[C@H]2[C@@H]1O 26577233 KKMTTWOORXFHAR-ZKKRXERASA-N 250.254 -0.873 30 1 CBEF N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1([C@@H](O)CO)CCCC1 28468995 BUOKTADOTMIIFF-NAWOPXAZSA-N 293.367 -0.260 30 1 CBEF CCCCOC(=O)COC1=C(O)O[C@@H]([C@H](O)CO)C1=O 100819061 FCEPTXGYPAOSHZ-XCBNKYQSSA-N 290.268 -0.606 30 1 CBEF Cn1cccc1C(=O)N1CCn2cc(C(=O)NO)nc2C1 200072762 FVFNEQNXCJXWPK-UHFFFAOYSA-N 289.295 -0.003 30 1 CBEF C=C1[C@H](O)[C@@H]2O[C@]23C[C@@H]2[C@@H]4O[C@]4(C)C(=O)[C@]2(O)[C@]13C 2356537260 MRHBYRWFKBWHSE-YZEISMKESA-N 264.277 -0.448 30 1 CBEF CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1 2356868905 XFRWCERLVNRDRG-KSSRBEKFSA-N 282.336 -0.017 30 1 CBEF C=CCCN=CS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356425915 NCWFGOSXGPNCHQ-XXFSISAASA-N 277.342 -0.876 30 1 CBEF N=C(N)N/N=C1\CCS(=O)(=O)c2ccc([N+](=O)[O-])cc21 96908463 QBODKPAJVHFIDN-MDWZMJQESA-N 297.296 -0.041 30 1 CBEF CO[C@@H]1CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21 13555882 MUWGVUZEVWNQEK-SECBINFHSA-N 297.336 -0.117 30 1 CBEF N[C@@H](C(=O)NO)C(=O)N1CCN(c2ccccc2)CC1 35276521 NCGZLMSPGWRKJT-NSHDSACASA-N 278.312 -0.832 30 1 CBEF CO/N=C/[C@@H]1C[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 40585175 QUNYTBNBCJPSEV-GFAKOJLLSA-N 292.299 -0.677 30 1 CBEF C=C1C(=O)O[C@@H]2C[C@H]3C(CO)=CC=C[C@]3(CO)[C@H](O)[C@@H]12 95486292 JATXAUBRAZYIPN-GGAZOKNXSA-N 278.304 -0.068 30 1 CBEF biogenic,in-vitro COC(=O)C1=N[C@@H]2C(=O)C=C(Cl)C(=O)[C@H]2N=C1 2356391163 KTUHFGAODXQAKC-SFYZADRCSA-N 254.629 -0.304 30 1 CBEF C=C1[C@H](O)[C@@H]2O[C@]23C[C@@H]2[C@@H]4O[C@]4(C)C(=O)[C@@]2(O)[C@@]13C 2356537259 MRHBYRWFKBWHSE-YQOBWOQKSA-N 264.277 -0.448 30 1 CBEF N=C(N)NN=CC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 299809386 OQOBNNIJELPHTF-UHFFFAOYSA-N 295.215 -0.090 30 1 CBEF CO/[N+]([O-])=C/C(=O)N[C@H](C(C)C)[C@H](O)[C@@H](C)C(=O)O 14614067 GMJHMZVGDYXZRQ-NQMCIYHQSA-N 276.289 -0.649 30 1 CBEF C=C1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)c2c(N)ncnc21 39025062 BZMAUQOXXKPIFN-DFAYQTQMSA-N 290.279 -0.820 30 1 CBEF CC(=NNC1=NCCN1)c1cnn(C2=NCCN2)c1C 263590983 NMNWUCXVWMULRA-UHFFFAOYSA-N 274.332 -0.728 30 3 CBEF CC1(C)O[C@H](COP(=O)(O)O)[C@H](C(=O)NO)O1 13580535 DVFAQEVWJBLFDS-RFZPGFLSSA-N 271.162 -0.879 30 1 CBEF N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CN2CCOCC2)N1 23357944 ZBVGDRNTZKRBGX-RDBSUJKOSA-N 292.383 -0.046 30 1 CBEF CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NO 26506932 JEMZFLWJIIXIKZ-NSHDSACASA-N 295.295 -0.939 30 1 CBEF CN1C(=O)[C@]2(S)CCCN2C(=O)[C@]1(S)CO 95597094 IVUDJWMUQXUKBA-RKDXNWHRSA-N 262.356 -0.675 30 1 CBEF Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H](O)[C@H](O)C1 238735255 YUSJPHSHLVVZRA-PKPZWWHKSA-N 290.271 -0.137 30 1 CBEF C=C1OC(=O)C2=C1O[C@H]1C[C@](C)(C[C@H](O)[C@H]1O)C2=O 1772629104 SMDDPYAAJGRGDD-FWAJVQJESA-N 266.249 -0.199 30 1 CBEF CC(=CC(=O)N(O)CCC[C@H](N)C(=O)O)CCO 2356480920 WRFIKQWBKYAFNH-VIFPVBQESA-N 260.290 -0.275 30 1 CBEF C=C(C)C#C[C@@]1(O)[C@@H](O)[C@@H](OC(C)=O)CC[C@H]1O 2356864643 VXPJRJCOSJPURW-RNJOBUHISA-N 254.282 -0.256 30 1 CBEF N/C(=N\O)c1cn([C@H]2CC[C@@H](CO)O2)c2nc[nH]c(=O)c12 26573823 ASJINFRJZDGRQL-POYBYMJQSA-N 293.283 -0.511 30 1 CBEF N#CCCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl 73129938 IAYGDBWZIYZDFS-UHFFFAOYSA-N 282.695 -0.549 30 1 CBEF C/C=C/[C@@H]1C=CC(=O)[C@H](O)[C@]12C(=O)N(OC)[C@@](C)(O)[C@@H]2O 85597188 WPBMDZHQYKUDMH-RRAWWBHISA-N 297.307 -0.862 30 1 CBEF N[C@@H](CCC(=O)O)C(=O)NC(CS)=C(O)O 100386553 HWMSZWPAGFZMIQ-BYPYZUCNSA-N 250.276 -0.490 30 1 CBEF endogenous,in-vitro C=C[C@@H](CCCCC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257485760 MPSRBJBPHXIOFN-GAURVVSWSA-N 290.356 -0.062 30 1 CBEF endogenous,in-man N#C[C@]1(CO)C[C@H](n2cnc3c(N)nc(F)nc32)C[C@H]1O 1857645806 WEWAVUNOECDVPG-QHMRUWFYSA-N 292.274 -0.254 30 1 CBEF Nc1nonc1C(=O)NCCN/C=C1\C=CC=CC1=O 103865010 CYGMARJHAYBQFX-BQYQJAHWSA-N 275.268 -0.450 30 3 CBEF C[n+]1ccn(CCC[n+]2ccc(C(N)=O)cc2)c1/C=N/O 6068536 PBWHOQYZNBJILR-UHFFFAOYSA-P 289.339 -0.403 30 1 CBEF CCN1C(=O)[C@@H]2CC=C3C(=O)[C@H]4O[C@H]4[C@@H](O)[C@H]3[C@H]2C1=O 7998705 UEUFJJPZLIPDPY-XVPSZYKGSA-N 277.276 -0.735 30 1 CBEF CCC1=C(OC)C(=O)C2=C(NCCS2(=O)=O)C1=O 101947701 NXGYSTDRYZNUKO-UHFFFAOYSA-N 271.294 -0.322 30 1 CBEF C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNS(C)(=O)=O 2356298324 SKRPBSTWXBATNS-IHRRRGAJSA-N 299.440 -0.189 30 1 CBEF CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@H](O)[C@H](O)[C@H](C)N12 2356327864 KPYVGDDMDIZOCY-OKVQYTGBSA-N 280.324 -0.323 30 1 CBEF CO[C@H]1CS(=O)(=O)c2cc(C(=O)N=C(N)N)ccc21 13555890 IYTDXAXRKQSXRA-QMMMGPOBSA-N 283.309 -0.425 30 1 CBEF C=C1[C@H](O)[C@]2(C(=O)N1OC)[C@H](C=CC)C=C[C@H](O)[C@@H]2O 2356746165 ZZNHVMBZKXSCKD-DKKFBCOVSA-N 281.308 -0.265 30 1 CBEF CO/N=C1\C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 5956558 IICNHIFXKAMYHY-CNPDAFSZSA-N 269.257 -0.873 30 1 CBEF C=C(CO)[C@]1(O)[C@H](O)C[C@@H]2C[C@H](O)C[C@H](C)[C@]2(C)[C@H]1O 2356722004 VWXUUZVSNYABJI-JLUBLVSXSA-N 286.368 -0.195 30 1 CBEF C[C@H](O)[C@@H](C=O)CO[C@@H](C=O)n1cnc2c(N)ncnc21 27409437 WDIHIBFZWPXLOI-CIUDSAMLSA-N 293.283 -0.682 30 1 CBEF CCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 27731640 HRSBDXXXHGAUJF-QJPTWQEYSA-N 294.307 -0.671 30 1 CBEF O=C(O)C[C@@H](NCc1cccc(C(=O)O)c1)C(=O)NO 1857645502 JNQIAZIHAYTONP-SECBINFHSA-N 282.252 -0.177 30 1 CBEF Cc1cn([C@@H]2C[C@H](O)[C@](C#N)(CO)C2)c(=O)nc1O 1857647303 PKJLJUFXRTZEHQ-VDDIYKPWSA-N 265.269 -0.545 30 1 CBEF C[C@H](O)[C@H](O)C=CC1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1 2356850494 PQRIHIGISJBVGT-FAAANYFZSA-N 296.319 -0.564 30 1 CBEF C#C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O 64479899 IONFIEUZJJCGOS-WPRPVWTQSA-N 257.297 -0.034 30 1 CBEF C[C@H]1O[C@@H](O[C@]2(C#N)C=C[C@H](O)C2)C[C@@H](O)[C@@H]1O 238734279 GMNLTXGKAXENAT-ZNSALQAWSA-N 255.270 -0.557 30 1 CBEF C=C1C=C[C@@]2([C@@H](O)[C@@H]1O)[C@@H]1[C@H](O[C@@]2(C)O)C(=O)OC[C@@H]1C 14950053 JCKVAXRAVFAUJA-GJYVWFCGSA-N 296.319 -0.263 30 1 CBEF endogenous,in-man C=C1OC(=O)[C@@]2([C@H](O)[C@@H](O)C=C[C@H]2C=CC)[C@H]1O 2356584518 GTLNIQXATYMDNB-VFZGUZRASA-N 252.266 -0.112 30 1 CBEF CC(=O)OCC=C[C@@H]1O[C@@H]1[C@H]1O[C@H]1C#CC#CC#CCO 2356695342 CVFDUGAXSFOYQC-VGWMRTNUSA-N 286.283 -0.357 30 1 CBEF CC1=CC(=O)CC(C)(C)[C@@]1(O)[C@@H](O)[C@@H](O)[C@H](C)O 238776854 OGBUVKKETBQQGV-DJFWLOJKSA-N 258.314 -0.235 30 1 CBEF Cn1cccc1C(=O)N1CCn2nc(C(=O)NO)cc2C1 200059905 KMSICMDUXFRYHT-UHFFFAOYSA-N 289.295 -0.003 30 1 CBEF C=C(CC)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 13354914 VMFRAEJIZGHFMQ-CBAPKCEASA-N 258.274 -0.286 30 1 CBEF N#Cc1nc2nc([C@@H](N)CP(=O)(O)O)[nH]c2nc1C#N 586920736 WVCKJTHFGPBCGM-BYPYZUCNSA-N 293.183 -0.726 30 1 CBEF N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1 32296217 ZKSZEJFBGODIJW-FAYOZSNISA-N 295.291 -0.932 30 1 CBEF O=Cc1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1 40834557 JJDRHEQXGDSSDV-UHFFFAOYSA-N 292.272 -0.497 30 1 CBEF C=C1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O 13650645 SDGYZEXDBFSBRI-AZTOOPQRSA-N 263.257 -0.785 30 1 CBEF CC(C)C[C@H](NC(=O)CNC(=O)CS)C(N)=O 48945330 XIKVBLIYVSFKQZ-ZETCQYMHSA-N 261.347 -0.951 30 1 CBEF NN1CCN(NC2=CC(=O)c3ncccc3C2=O)CC1 84727848 QFZFKSPGHBTWOD-UHFFFAOYSA-N 273.296 -0.660 30 1 CBEF CC1(C)[C@H](O)C2=C(C(=O)[C@](C)(O)C3(CC3)[C@@]2(C)O)[C@@H]1O 85599855 MVHBMSFOLKLQJQ-HYKPAMGXSA-N 282.336 -0.091 30 1 CBEF CC1=CC(=O)[C@](O)(CC[C@H](C)C(=O)O)[C@H](O)[C@@H]1O 2356718906 KBOKFMMFNBVWFW-ZPRHFPMVSA-N 258.270 -0.531 30 1 CBEF CC1=C[C@@H]2O[C@H]3[C@@H](O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O 4543402 LINOMUASTDIRTM-MNIRYNGVSA-N 296.319 -0.838 30 1 CBEF in-man N/C(=N\CCC[C@H](N)CNc1ccc(N)cc1)N[N+](=O)[O-] 13539450 SPVIMUHWAHSATK-JTQLQIEISA-N 295.347 -0.116 30 1 CBEF C=C1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@@H]3[C@H]([N@@]3C)[C@@]12OC 2356565600 FEJAPZGDIFMDMP-DQXGCGQFSA-N 287.319 -0.464 30 1 CBEF C#C[C@]1(CO)S[C@@H](n2ccc(N)nc2=O)C[C@@H]1O 84603057 WVHCIPOULMRSKI-JVUFJMBOSA-N 267.310 -0.814 30 1 CBEF CC=C[C@@H]1C=CC(=O)[C@H](O)[C@]12C(=O)O[C@H](C)[C@@H]2O 2356793740 KRDUCTYOAPQUHL-FBYGEWCZSA-N 252.266 -0.029 30 1 CBEF CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N)cc1Cl 13763041 OSZHJMGBWHFZBM-UHFFFAOYSA-N 290.732 -0.261 30 1 CBEF C=CCCN=CS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356425914 NCWFGOSXGPNCHQ-QGKZMRNZSA-N 277.342 -0.876 30 1 CBEF C=C(C)C#C[C@]1(O)[C@H](O)CC[C@@H](OC(C)=O)[C@H]1O 2356864641 VXPJRJCOSJPURW-LPWJVIDDSA-N 254.282 -0.256 30 1 CBEF CCOS(=O)(=O)/C=C/[C@@H](NC(C)=O)[C@@H](C)O 96905799 JGCLKTGXLQIDJX-VZRAIFRISA-N 251.304 -0.248 30 1 CBEF CC(=CCO)C(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C 2356605806 SESWACBWBDFSTG-BZPMIXESSA-N 298.335 -0.029 30 1 CBEF COC1=C(NCCCC(=O)O)C[C@](O)(CO)CC1=O 2356848696 PHMFQSVGWKFYII-GFCCVEGCSA-N 273.285 -0.615 30 1 CBEF CO/N=C(\C(=O)NCP(=O)(O)O)c1csc(N)n1 38377622 NUSMEMKZJLGCTR-WZUFQYTHSA-N 294.229 -0.673 30 1 CBEF in-vitro C[N+](C)(CSCC[C@@H](N)C(=O)O)CC(=O)O 44404052 ODJYGJAEAUOJPS-SSDOTTSWSA-O 251.328 -0.360 30 1 CBEF N#Cc1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1C#N 586892166 TZMBCXMAKYQJQR-QWRGUYRKSA-N 258.237 -0.307 30 1 CBEF CC(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@H](O)[C@]1(C)[C@@]2(O)[C@H]2O[C@H]2[C@]12CO2 95910591 BGCHVCPVTOYOBZ-ULZPOIKGSA-N 296.319 -0.538 30 1 CBEF biogenic,in-vitro C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O 2356481017 ZPZSSNRPROYXAG-GCHJQGSQSA-N 294.311 -0.606 30 1 CBEF CCC(/C=N/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC 28525257 PWEOLMFBLFOJDL-ZLHYUPKCSA-N 277.317 -0.775 30 1 CBEF [N-]=[N+]=Nc1ccnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 34126074 AXRYKVYYIZUHBM-TURQNECASA-N 292.255 -0.015 30 1 CBEF COC(=O)[C@H](C)CC[C@]1(O)C(=O)C=C(C)[C@H](O)[C@H]1O 2356709329 YYHLRTDGNHDAMG-UWXZRWETSA-N 272.297 -0.442 30 1 CBEF COC(=O)C1=CC=C/C(=C\NNC(N)=S)C1=O 13130747 ZKHZPOMRVAPWOF-AATRIKPKSA-N 253.283 -0.554 30 3 CBEF CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CS)[C@H]2S1(=O)=O 28758382 MQNFPHMTROMTJB-KZLJYQGOSA-N 279.339 -0.639 30 1 CBEF C#Cc1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 59024797 CGFHHMZQKNVDDP-JLLWLGSASA-N 286.291 -0.810 30 1 CBEF Cc1ccc(C/N=C2/C[C@@H](O)[C@@H](O)[C@@H](CO)N2)cc1 653762986 TULPLCQWQFNVQX-BZPMIXESSA-N 264.325 -0.030 30 1 CBEF CO[C@H]1O[C@H]([C@@H](O)CO)/C(=C/c2ccc(CO)o2)C1=O 14650596 OLAJHZSASFEBCD-VOUBRIMZSA-N 284.264 -0.551 30 1 CBEF O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O/C(=N\c3ccccc3)N[C@H]12 26577234 KKMTTWOORXFHAR-RCZSTQMZSA-N 250.254 -0.873 30 1 CBEF COC1=CC=C/C(=C\N/N=C(/N)c2nonc2N)C1=O 13118838 HCTRZDRRHXKOSN-AATRIKPKSA-N 276.256 -0.585 30 3 CBEF N#Cc1nc2nc(COCC(=O)O)[nH]c2nc1C#N 587562871 IGELSSAOELSEHC-UHFFFAOYSA-N 258.197 -0.303 30 1 CBEF O=C(O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1O)c1cccc(O)c1 2356732030 SNBAWTHXVVSPPU-RAIGVLPGSA-N 294.259 -0.859 30 1 CBEF COc1cc(O)c2c(c1)[C@@H](O)[C@@]13CO[C@@H](O)[C@@]1(O3)C2=O 13373108 OACKXIAQYYDGIK-XEZLXBQYSA-N 280.232 -0.513 30 1 CBEF COc1cc([N+](=O)[O-])c2c(c1)[n+]([O-])c(N)c(C#N)[n+]2[O-] 101222379 SUTDIQCSQNPZBD-UHFFFAOYSA-N 277.196 -0.523 30 1 CBEF COc1cc(C)ccc1S(=O)(=O)NCC(=O)NO 1772575606 HHIWICQGWNMOQB-UHFFFAOYSA-N 274.298 -0.213 30 1 CBEF N#Cc1cc(-c2n[nH]c(C3=CC(=O)NC(=O)C3)n2)cc(=O)[nH]1 103542206 YUNURAZDMHEFGV-UHFFFAOYSA-N 296.246 -0.538 30 1 CBEF in-vitro CC1=C[C@@H]2O[C@H]3[C@@H](O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@H](O)C1=O 4543396 LINOMUASTDIRTM-UCDPMDPTSA-N 296.319 -0.838 30 1 CBEF in-man CSc1c(C#N)c2c(=O)[nH]c(N)nc2n1C[C@H](O)CO 5890005 FWVFSTMVVXVNBP-YFKPBYRVSA-N 295.324 -0.746 30 1 CBEF N/C(=N\CCC[C@H](N)CNCc1ccccn1)N[N+](=O)[O-] 13517997 OYECHSSBZMLDNG-JTQLQIEISA-N 295.347 -0.625 30 1 CBEF Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@@H]2N 13555856 GMGPJULRJBAGAT-QMMMGPOBSA-N 282.325 -0.804 30 1 CBEF O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NO 71318576 MLRZQQFIISELSG-UHFFFAOYSA-N 299.352 -0.502 30 1 CBEF O=C1C=C(NCCCO)c2c(CCO)c[nH]c2C1=O 138629110 MSNNSPHLDYMPRI-UHFFFAOYSA-N 264.281 -0.372 30 1 CBEF C=C(C)C#C[C@]1(O)[C@H](O)CC[C@H](OC(C)=O)[C@H]1O 2356864640 VXPJRJCOSJPURW-LOWDOPEQSA-N 254.282 -0.256 30 1 CBEF CC1(C)OC(=O)C(/C=N/[C@@H](CC(N)=O)C(=O)O)=C(O)O1 4177178 MIHOXVREPJYUEK-MBLXYFMPSA-N 286.240 -0.535 30 1 CBEF Cc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(C#N)c1C 13763160 HXFGBPVAALSBLU-UHFFFAOYSA-N 294.336 -0.008 30 1 CBEF NCC1=C(F)C=C2C(=O)C(C(=O)O)=CN(N)[C@@H]2[C@H]1F 28868110 RFZIERCOYXLFBQ-IUCAKERBSA-N 271.223 -0.458 30 1 CBEF C=C1[C@H](CO)[C@@H](O)[C@@H](F)[C@@H]1n1cnc2c(N)ncnc21 95583516 QSIOZNXDXNWPNX-AKEJEFCPSA-N 279.275 -0.173 30 1 CBEF CC[C@H](C(=O)O)[C@@H](O)[C@H](NC(=O)C=[N+]([O-])OC)C(C)C 100302200 KQZPUTFJOHDSFS-JMJZKYOTSA-N 290.316 -0.259 30 1 CBEF in-vitro CS(=O)(=O)c1ccc(C(=O)O)cc1N=C(N)N 40393378 QGRYGPBATHJEKP-UHFFFAOYSA-N 257.271 -0.307 30 1 CBEF C#CCNC(=O)[C@H]1Cc2nc3nc(O)nc(O)c3cc21 587369446 ICMQSTVDUKXGIG-ZETCQYMHSA-N 270.248 -0.175 30 1 CBEF CC1=CC(=O)CC(C)(C)[C@]1(O)[C@H](O)[C@@H](O)[C@H](C)O 2356414061 OGBUVKKETBQQGV-MVVXRAEJSA-N 258.314 -0.235 30 1 CBEF CNC(=S)N/N=C(C)/C=N/NC(=S)N(C)C 39091973 OFOZECQUKKWBDK-YOYBCKCWSA-N 260.392 -0.122 30 1 CBEF O=C1C[CH-]c2cccc(S(=O)(=O)CCC(=O)NO)[n+]2C1 55843810 KAGGQEOHSJHGCG-UHFFFAOYSA-N 298.320 -0.832 30 1 CBEF C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 14680248 BGWWYZXBGAKMRB-NIFZNCRKSA-N 296.319 -0.406 30 1 CBEF endogenous,in-man CC(=O)OC/C=C/[C@@H]1O[C@@H]1[C@H]1O[C@@H]1C#CC#CC#CCO 253665673 CVFDUGAXSFOYQC-MNWKENEVSA-N 286.283 -0.357 30 1 CBEF CO[C@H]1[C@@H](CO)N/C(=N/Cc2ccc(C)cc2)[C@H](O)[C@H]1O 653755886 CIETWNFOKCLVCF-SYQHCUMBSA-N 294.351 -0.406 30 1 CBEF N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12 27416848 PZUDKLUTQZCRLE-IQEPQDSISA-N 293.258 -0.526 30 1 CBEF C=C1OC(=O)[C@@]2([C@@H]1O)[C@H](C=CC)C=C[C@H](O)[C@@H]2O 2356584516 GTLNIQXATYMDNB-OOTJXSFTSA-N 252.266 -0.112 30 1 CBEF CCC=C(CO)C(=O)NC1=CC(=O)[C@]2(O)CCCN12 2356783665 LUVZWNPQQODVBE-CYBMUJFWSA-N 266.297 -0.360 30 1 CBEF CC(C)=CC(=O)N[C@@H](CCCCN=C(N)N)C(=O)O 205206194 NTTRKVGSLBOTSM-VIFPVBQESA-N 270.333 -0.034 30 3 CBEF CO[C@@H]1O[C@@H]([C@H](O)CO)/C(=C/c2ccc(CO)o2)C1=O 85772888 OLAJHZSASFEBCD-OKHUPGTBSA-N 284.264 -0.551 30 1 CBEF N#C[C@@H]1CCCN1C(=O)CNC(=O)C1CCNCC1 169310694 AAKIUXAGDURVCO-NSHDSACASA-N 264.329 -0.383 30 1 CBEF CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@@H](O)C1 2356868906 XFRWCERLVNRDRG-LHJKONGQSA-N 282.336 -0.017 30 1 CBEF O=C(NO)/C(=C/C(=O)c1ccc(O)cc1O)NO 1587958 ZXCZCRNTFXPCFM-DAXSKMNVSA-N 254.198 -0.351 30 1 CBEF C=C[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 6521146 ITBWVILQPPLUAX-YGOYTEALSA-N 268.269 -0.958 30 1 CBEF COc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O 13763090 HXRXIIHSKYYFFG-UHFFFAOYSA-N 285.325 -0.179 30 1 CBEF C/C=C/[C@H]1C=CC(=O)[C@@H](O)[C@@]12C(=O)N(OC)[C@@](C)(O)[C@H]2O 238741968 WPBMDZHQYKUDMH-MCLATMNKSA-N 297.307 -0.862 30 1 CBEF NC1=C(Cl)C(=O)c2c([C@H](O)CO)c[nH]c2C1=O 24458 HGURXOJCPLDAEO-SCSAIBSYSA-N 256.645 -0.172 30 1 CBEF biogenic CNC(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1 28816241 PLCDITAKLXTZNC-GUBZILKMSA-N 250.302 -0.775 30 1 CBEF CCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O 4134493 JPGVNBPJSYNZSP-HBNTYKKESA-N 298.343 -0.657 30 1 CBEF CSCC[C@H](N)C(=O)N[C@H](CS)C(=O)O 50026985 NDYNTQWSJLPEMK-NTSWFWBYSA-N 252.361 -0.434 30 1 CBEF endogenous,in-man C=CCn1c(=O)n(CCCCO)c2nc(N)[nH]c(=O)c21 27106364 PUOIVZZLKDSHSX-UHFFFAOYSA-N 279.300 -0.573 30 1 CBEF CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O 49110114 CNSCXBUHNIXEGK-WPRPVWTQSA-N 287.385 -0.467 30 1 CBEF CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)C(=O)C[C@@H](C=O)[C@H]2O 169725961 SIFJOQMOKSAZMF-TUDBJHLUSA-N 288.296 -0.356 30 1 CBEF CC(=O)NC[C@@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@H]1O 2356287272 GARWTNUFFXTHEF-QLFBSQMISA-N 289.335 -0.088 30 1 CBEF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](/C=N/O)C[C@H]1O 40723926 OABUYDXUXFTKHN-SKWWFROXSA-N 264.245 -0.483 30 1 CBEF C=CC[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O 144304484 OSSXQIHURZCXDM-DTHBNOIPSA-N 285.275 -0.640 30 1 CBEF CSCC[C@@H](N)C(=O)N[C@@H](CS)C(=O)O 50027708 NDYNTQWSJLPEMK-RITPCOANSA-N 252.361 -0.434 30 1 CBEF endogenous,in-man C[C@H](OCn1cc[n+](C)c1/C=N/O)[C@@H](C)S(C)(=O)=O 28768781 FERHPQHCIRWUDA-VHSXEESVSA-O 290.365 -0.084 30 1 CBEF C#CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO 40977647 IZDAQXBXHICLJU-NSHDSACASA-N 270.329 -0.988 30 1 CBEF O=C(OC[C@@H](O)[C@H]1OC(O)=C(O)C1=O)[C@@H]1CCCNC1 100937979 YFTZLACSSDNZAO-BRDIYROLSA-N 287.268 -0.857 30 1 CBEF C=C1OC(=O)[C@]2([C@H](C=CC)C=C[C@H](O)[C@@H]2O)[C@H]1O 2356584515 GTLNIQXATYMDNB-ATFQUMLSSA-N 252.266 -0.112 30 1 CBEF COC(=O)[C@H](C)CC[C@]1(O)C(=O)C=C(C)[C@H](O)[C@@H]1O 2356709328 YYHLRTDGNHDAMG-ROBVANNZSA-N 272.297 -0.442 30 1 CBEF NC(=O)CN1C(=O)[C@@H](CC(=O)NO)Sc2ccccc21 29248533 AWDOSWMBHGGYOW-SECBINFHSA-N 295.320 -0.125 30 1 CBEF O=C1NC(=O)C(/C=N\Nc2ccc([N+](=O)[O-])cc2)C(=O)N1 100883061 JQESOAQWBMTQRG-XGICHPGQSA-N 291.223 -0.025 30 1 CBEF C[C@]12O[C@@H]1[C@H](O)C(Br)=C(CO)[C@@H]2O 102882583 YVRHVBINQMVCBC-ULAWRXDQSA-N 251.076 -0.479 30 1 CBEF Cc1ccc(F)cc1S(=O)(=O)NCC(=O)NO 1772654263 KMFWVNIPNUVRAW-UHFFFAOYSA-N 262.262 -0.082 30 1 CBEF Cn1c(O)c(/C=N/N2CCOCC2)c(=O)n(C)c1=S 1779849797 JHBWOYZGIJBNBM-KPKJPENVSA-N 284.341 -0.175 30 1 CBEF 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C/C=C/[C@H](O)[C@H](O)[C@H]1CC2=C[C@@H](O)[C@@](C)(O)C(=O)C2=CO1 238753771 GMZCDOTXVJKLNB-SEVWRDMSSA-N 296.319 -0.422 30 1 CBEF C=C(CO)[C@]1(O)[C@H](O)C[C@@H]2C[C@H](O)C[C@H](C)[C@@]2(C)[C@H]1O 2356722006 VWXUUZVSNYABJI-MVOMTDFWSA-N 286.368 -0.195 30 1 CBEF O=C1C=CC([N+](=O)[O-])=C/C1=C\Nc1c[nH]c(=O)[nH]c1=O 100528580 DGDYGWIEHUIMRT-GQCTYLIASA-N 276.208 -0.342 30 3 CBEF O=C(O)CNC(=O)[C@H](Cc1ccccc1)C(=O)NO 34803104 GVBPRTLYHQOKRI-VIFPVBQESA-N 266.253 -0.449 30 1 CBEF NC(N)=NC(=O)c1nc(Cl)c(NC2CC2)nc1N 40875729 VYIDKODPZLZKDJ-UHFFFAOYSA-N 269.696 -0.300 30 1 CBEF O=C(CN1CCN(C(=O)Cc2ccccc2)CC1)NO 71330098 AWARYWKGMWKOIW-UHFFFAOYSA-N 277.324 -0.121 30 1 CBEF CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)CC1=O 2356605704 OKZZWXZMOPSRKB-KIBMCXTASA-N 296.319 -0.838 30 1 CBEF CC(=NNC1=NCCN1)c1cn(C2=NCCN2)nc1C 254134631 LSORHLXYJIRUAX-UHFFFAOYSA-N 274.332 -0.728 30 3 CBEF Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@@]2(C)O 5976715 BERFJTJYXHNHBH-GFCCVEGCSA-N 297.336 -0.597 30 1 CBEF C[C@@H](O)[C@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21 27410196 VHRKITOGRLSBJD-CSMHCCOUSA-N 279.256 -0.929 30 1 CBEF O=C(O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@H]1O)c1ccco1 2356390705 IUPQIDXKBSJTMR-WHGOUJPWSA-N 268.221 -0.972 30 1 CBEF C[C@@H]1C[C@@H](C)OB([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)O1 1857768458 PWWWKYJVJDWPID-RRDOJEEWSA-N 260.095 -0.828 30 1 CBEF CC1=C2C[C@@H](O)[C@@]3(O)C(=O)OC[C@@]3(C)[C@H]2CC1=O 169669325 GQOIWZICLSNVJT-YPWHJJHSSA-N 252.266 -0.049 30 1 CBEF C[C@H]1C[C@@H](C)OB([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)O1 1857768460 PWWWKYJVJDWPID-ZDZIUTJZSA-N 260.095 -0.828 30 1 CBEF CC(C)C[C@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O 69487281 DGFNZZLVHBDYPA-QMMMGPOBSA-N 287.364 -0.185 30 1 CBEF endogenous,in-vitro CC1(C)OC2=CC(=O)[C@]3(C)O[C@@H]3[C@@]23O[C@H](O)[C@H]1O3 2356797876 OOHJEODSBPBDCB-VCHBTMOCSA-N 254.238 -0.151 30 1 CBEF C/N=C(/NC#N)NCCCCn1nc(N(C)C)ccc1=O 27213028 OLIAIGNIOWVYES-UHFFFAOYSA-N 291.359 -0.264 30 1 CBEF O=C(C[C@@H]1C(=O)Nc2ccccc2S1(=O)=O)NO 29307058 WYUVQNDDDSXCFR-MRVPVSSYSA-N 270.266 -0.324 30 1 CBEF Cc1cc(N2CCCC2)nc(=N)n1OS(=O)(=O)O 223736646 SOGLHRCECLDBPT-UHFFFAOYSA-N 274.302 -0.497 30 1 CBEF CC[C@@]1(C)CC(NC(=O)C(=N/OC)/C(N)=N/O)=NO1 103194721 ZGMGYJIDMRDFPQ-XVBMGZJVSA-N 271.277 -0.246 30 1 CBEF CN[C@H](N[C@H](C=O)CCC(=O)O)[C@@H](O)c1ccc(O)cc1 2356330395 JNHQQYQBHFMNLS-LEWSCRJBSA-N 296.323 -0.007 30 1 CBEF C=C1C(=O)O[C@@H]2C[C@@H]3C(CO)=CC=C[C@]3(CO)[C@H](O)[C@H]12 2356738908 JATXAUBRAZYIPN-FTQJZPFOSA-N 278.304 -0.068 30 1 CBEF COCCOCCOCCO[C@@H]1C=CC(=O)[C@@H](CO)O1 1772644548 UKPYKHMCVKYOCC-OLZOCXBDSA-N 290.312 -0.475 30 1 CBEF CC1=C[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)CC1 100950586 PXEBOIUZEXXBGH-FUEFRXRESA-N 282.336 -0.017 30 1 CBEF N#Cc1nc(Cl)cc2nc([C@H](O)[C@@H](O)CO)[nH]c12 586887169 HZGWQOCLGWRVJV-IMTBSYHQSA-N 268.660 -0.130 30 1 CBEF N#Cc1cc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2cc1C#N 586893973 WWNGJFFBWJUCBO-NXEZZACHSA-N 272.220 -0.215 30 1 CBEF C=C[C@H](CCCCC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14616873 MPSRBJBPHXIOFN-CLHCLYRXSA-N 290.356 -0.062 30 1 CBEF endogenous,in-man C/C(=N\N=C(N)N)c1cccc(/C(C)=N/NC(=N)N)n1 17014966 WUMBAJNOZBGXMF-PGUOUAKWSA-N 275.320 -0.714 30 1 CBEF NC/C(O)=N/S(=O)(=O)c1ccc(CCO)cc1 27195322 SVJQNXLZZCLVHM-UHFFFAOYSA-N 258.299 -0.175 30 1 CBEF C=CCO[C@]1(CC=C)C(=O)O[C@@H]2[C@H](O)CO[C@]21O 31870752 ZAZBKBQNBWZPKP-CNVPUSNMSA-N 256.254 -0.491 30 1 CBEF COC1=C/C(=C\NNC2=c3ccccc3=NC2=O)C(=O)C=C1 15953033 BOVCUGKOTFMNGZ-MDZDMXLPSA-N 295.298 -0.398 30 3 CBEF Cc1nc2c(c3c1C(=O)C=CC3=O)c(=O)n(C)c(=O)n2C 40862604 UCMBSICEDUFKTK-UHFFFAOYSA-N 285.259 -0.124 30 1 CBEF CC1=CC(=O)[C@](O)(CC[C@H](C)C(=O)O)[C@@H](O)[C@H]1O 2356718904 KBOKFMMFNBVWFW-XAKBEVMPSA-N 258.270 -0.531 30 1 CBEF CC[C@@]1(C)N=c2c(ncn2N=C(C)C)=C(C(N)=O)N1 6002533 VXMVXYLIORANTN-GFCCVEGCSA-N 262.317 -0.931 30 1 CBEF N/C(=N\[N+](=O)[O-])NCCC[C@H](N)CNc1cccnc1 13531449 BIAYVIUVFRKNKQ-VIFPVBQESA-N 281.320 -0.303 30 1 CBEF O=C(O)C/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O)C1 100400442 ZZZQMKRQWYRKFG-HVXFQPPXSA-N 268.225 -0.517 30 1 CBEF in-vitro C1O[C@H]1CN1c2nonc2N(C[C@@H]2CO2)c2nonc21 82053356 XYHANJKQHJGXHN-OLQVQODUSA-N 278.228 -0.160 30 1 CBEF C[C@@H]1O[C@H](O[C@]2(C#N)C=C[C@H](O)C2)C[C@H](O)[C@@H]1O 2356557916 GMNLTXGKAXENAT-PYZHKEBXSA-N 255.270 -0.557 30 1 CBEF COC1=C/C(=C/NNC2=c3ccccc3=NC2=O)C=CC1=O 15973731 HHCFZYZNTHICDR-MDZDMXLPSA-N 295.298 -0.398 30 3 CBEF C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(N)c12 1857572250 HOEXRHWTFHHDGA-XIDUGBJDSA-N 289.291 -0.789 30 1 CBEF N#C[C@H](O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)O[C@@H]1CO)c1ccccc1 2356759028 BMXNUTUYWQWEFA-WHCZJHEKSA-N 295.291 -0.932 30 1 CBEF CCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O 43511434 NAKDRVYGENHSJD-NJMOYASZSA-N 278.345 -0.227 30 1 CBEF CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]2(CO)CC1)[C@]31CO1 105354456 PXEBOIUZEXXBGH-VCWHZULMSA-N 282.336 -0.017 30 1 CBEF endogenous,in-man N#Cc1ccc(SC[C@@H]2N[C@H](CO)[C@H](O)[C@@H]2O)cc1 253633858 JXBZKHLXEPNFQZ-MROQNXINSA-N 280.349 -0.295 30 1 CBEF 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RPMDXDLDOWMAQZ-RGNHYFCHSA-N 275.268 -0.474 30 1 CBEF CNCCC/N=C(\S)Cn1cc(C)c(=O)[nH]c1=O 5892869 LPEXDPHRIUHRQW-UHFFFAOYSA-N 270.358 -0.217 30 1 CBEF CO[C@H](C[C@]1(OC)C=CC(=O)O1)[C@@H]1O[C@H]1[C@@H](C)O 2356756749 INCMIDZCFLXDFG-PPJKGSGRSA-N 258.270 -0.005 30 1 CBEF C#C/C=C/[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 5826847 NORAQAPAOWOYPL-HRGCFXOXSA-N 287.279 -0.783 30 1 CBEF CO[C@]1(C)O[C@H]2[C@H](O)C(CO)=CC(=O)[C@@H]2O[C@@]1(C)OC 73157292 ICUZRIOLQDMNQY-KSSYENDESA-N 288.296 -0.642 30 1 CBEF CC[C@H](C(=O)O)[C@H](O)[C@H](NC(=O)C=[N+]([O-])OC)C(C)C 100302190 KQZPUTFJOHDSFS-GDPRMGEGSA-N 290.316 -0.259 30 1 CBEF in-vitro O=C(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)NO 29485501 NZANRTNJFDQLKN-SECBINFHSA-N 266.253 -0.306 30 1 CBEF O=C1C[CH-]c2cccc(C(=O)CCC(=O)NO)[n+]2C1 55685112 DHFXOQXADTWRGT-UHFFFAOYSA-N 262.265 -0.032 30 1 CBEF COC(=O)CCC[C@H](O)C#CC#C[C@@H]1O[C@H]1CO 2356594214 MEGFUBLJJDARQA-WOPDTQHZSA-N 252.266 -0.543 30 1 CBEF Cc1c(CO)c2c(n1C)C(=O)C=C(NCCO)C2=O 13556139 ATUBMKSOHQATQN-UHFFFAOYSA-N 264.281 -0.329 30 1 CBEF Nc1nc(NCCCCC(=O)NO)c2ncnc-2[nH]1 653687453 LRYSHZIVZJMSFX-UHFFFAOYSA-N 265.277 -0.026 30 1 CBEF CC(=O)NC1=CC(=O)C(NCCN2CCCC2)=CC1=O 1772620681 VZIKODOHLUPESD-UHFFFAOYSA-N 277.324 -0.273 30 1 CBEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC[C@](C)(O)[C@H](O)[C@H](O)[C@@H]12 2356558365 XTXHXHASHXYMTO-CPZNCEPXSA-N 298.335 -0.342 30 1 CBEF C=C1C=C[C@@]2([C@@H]3[C@@H](C)COC(=O)[C@@H]3O[C@]2(C)O)[C@@H](O)[C@H]1O 13414794 JCKVAXRAVFAUJA-NXUBHVMLSA-N 296.319 -0.263 30 1 CBEF in-man CO[C@@H]1O[C@@H]([C@H](O)CO)C(=Cc2ccc(CO)o2)C1=O 2356566642 OLAJHZSASFEBCD-RAIGVLPGSA-N 284.264 -0.551 30 1 CBEF O[C@@H]1[C@H](O)[C@@H]2O/C(=N\c3ccccc3)N[C@H]2[C@H]1O 34084037 KKMTTWOORXFHAR-HPENLJRUSA-N 250.254 -0.873 30 1 CBEF CC(=O)O[C@H]1/C=C\[C@@H]2O[C@@H]2C(=O)O[C@H](C)C[C@H]1O 169367920 FGKZKXGAWZPSOJ-YBOLDCLASA-N 256.254 -0.062 30 1 CBEF O=C1CC[C@H](N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1O 38602223 RLBGOICZNMULCW-VIFPVBQESA-N 290.231 -0.105 30 1 CBEF in-vivo C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)c(N)nc1=O 27899614 AIVMOZPINSJJET-ZXFLCMHBSA-N 273.676 -0.714 30 1 CBEF CS(=O)(=O)ON1C(=O)c2ccc(N)cc2C1=O 1620893 BNULMKWKKIYHKP-UHFFFAOYSA-N 256.239 -0.244 30 1 CBEF N#Cc1cccc(-n2nnc3c(C(N)=O)ncn3c2=O)c1 26153976 SUNHRZWSLLLZKU-UHFFFAOYSA-N 281.235 -0.754 30 1 CBEF CO[C@H](C[C@]1(OC)C=CC(=O)O1)[C@@H]1O[C@@H]1[C@@H](C)O 2356756746 INCMIDZCFLXDFG-DKLQEMNFSA-N 258.270 -0.005 30 1 CBEF CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1=O 33903667 OKZZWXZMOPSRKB-HRJXPNSYSA-N 296.319 -0.838 30 1 CBEF O=C(CCCOC(=O)c1cccc2c1no[n+]2[O-])NO 473086109 AWSBDNSOALCBQX-UHFFFAOYSA-N 281.224 -0.096 30 1 CBEF C=C[C@H](O)[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O 166988637 LXTBDBNICIWEHO-OVHRRVLLSA-N 286.353 -0.843 30 1 CBEF N#C[C@@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO)c1ccccc1 2356759026 BMXNUTUYWQWEFA-BSOLPCOYSA-N 295.291 -0.932 30 1 CBEF COc1cc(O)c2c(c1)[C@H](O)[C@]13CO[C@H](O)[C@]1(O3)C2=O 14856647 OACKXIAQYYDGIK-FTYKPCCVSA-N 280.232 -0.513 30 1 CBEF C=C1C(=O)O[C@H]([C@@H]2C(=O)C=C[C@]2(C)O)[C@H]1[C@@H](O)CC(C)=O 238734155 YDWPOGNXQRGSLE-KBRXKUPHSA-N 294.303 -0.070 30 1 CBEF N#Cc1cn([C@@H]2O[C@H](CO)C[C@H]2O)c2ncnc(N)c12 33494232 RPMDXDLDOWMAQZ-JOAULVNJSA-N 275.268 -0.474 30 1 CBEF N=C(N)N/N=C/C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c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endogenous,in-vitro CC(=O)O[C@H]1/C=C/[C@@H]2O[C@@H]2C(=O)O[C@H](C)C[C@H]1O 101503023 FGKZKXGAWZPSOJ-LQZLSNOLSA-N 256.254 -0.062 30 1 CBEF 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CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C#N 13763158 ASFBPCUWKPJTES-UHFFFAOYSA-N 266.282 -0.625 30 1 CBEF in-vivo CC(=O)O[C@@H]1C=C[C@@H]2O[C@@H]2C(=O)O[C@@H](C)C[C@H]1O 2356563461 FGKZKXGAWZPSOJ-JBCXHSKOSA-N 256.254 -0.062 30 1 CBEF N#C[C@H]1C[C@H]2C[C@@H]2N1C(=O)[C@@H](N)C1([C@@H](O)CO)CCCC1 149031911 BUOKTADOTMIIFF-FPYNETTCSA-N 293.367 -0.260 30 1 CBEF CC=CC=C[C@@H]1CC2=C([C@H](O)[C@@](C)(O)[C@@H](O)C2=O)[C@H](O)O1 2356820672 FNGAPISZTYHXPW-JMEDSEKFSA-N 296.319 -0.422 30 1 CBEF C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@H](O)[C@@]1(C)[C@@]3(CO3)[C@@H]3O[C@H]3[C@@]21O 100229780 CCAZWUJBLXKBAY-VQMJBJQISA-N 294.303 -0.618 30 1 CBEF biogenic,in-vitro C[C@@H](O)[C@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O 13524371 YPBKWUNJSDEZEA-NODVVGASSA-N 273.241 -0.030 30 1 CBEF N[C@@H](CCCC(=O)N[C@@H](CCS)C(=O)O)C(=O)O 98209082 SDIJIFRHLPSENI-BQBZGAKWSA-N 278.330 -0.542 30 1 CBEF in-vitro C=C1[C@@H]2O[C@H]3C[C@H](O)[C@@H](O)[C@@]2(C(=O)N1OC)[C@@H]3C=CC 2356504413 QGZXHQCLMDNTLX-MTLWHYAESA-N 281.308 -0.025 30 1 CBEF CC=CC=C[C@@H]1CC2=CC(=O)[C@](C)(O)[C@H](O)[C@]2(O)[C@@H](O)O1 2356804382 ACCJHBRFJGGOTM-BFYSQQLMSA-N 296.319 -0.422 30 1 CBEF CS(=O)(=O)On1c(=O)[nH]c2ccccc2c1=O 40641126 UYCQDTNWHBWJKX-UHFFFAOYSA-N 256.239 -0.922 30 1 CBEF O=C(/C=C/c1ccc(O)c(O)c1)NCC(=O)NO 72183020 CXKVIFQGOPZOBH-DUXPYHPUSA-N 252.226 -0.267 30 1 CBEF CC1(C)O[C@]23[C@H]4C(=O)O[C@H]([C@H]41)[C@@H](O)[C@@]2(C)[C@@]1(CO1)[C@@H]1O[C@@H]13 85487755 OWWUNIYXXSCMRF-XIWURNNGSA-N 294.303 -0.377 30 1 CBEF biogenic,in-vitro O=C1C(O)=C(O)O[C@H]1[C@](O)(Br)CO 101349432 OSHRFKDGCVVQLG-XINAWCOVSA-N 255.020 -0.685 30 1 CBEF O=C(CCNC(=O)[C@@H]1Cc2ccccc2CN1)NO 72105139 BXPPHRNVYYPWEJ-NSHDSACASA-N 263.297 -0.287 30 1 CBEF CC[C@H](C[S@@+](N)(=O)CC[C@@H](N)C(=O)O)C(=O)O 472490933 USGJLWXOJJTHTC-TXLFOSJXSA-O 267.327 -0.728 30 1 CBEF C=C1[C@@H](n2cnc3c(N)ncnc32)C[C@H](O)[C@H]1CO 5832386 UDLQBJXBRLQCHJ-CIUDSAMLSA-N 261.285 -0.121 30 1 CBEF CO/C(N)=N/S(=O)(=O)c1ccc(OC)c(N)c1 13808120 NTLJVGBOSYUWOV-UHFFFAOYSA-N 259.287 -0.073 30 1 CBEF 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275.268 -0.970 30 1 CBEF NC(N)=NCCCC(NC(=O)[C@H]1CCCN1)=C(O)O 69487741 JLGDZXWEZFBQNF-SSDOTTSWSA-N 271.321 -0.807 30 1 CBEF endogenous,in-vitro N#Cc1cccc(NC(=O)[C@@H]2C[C@@H](O)[C@@H](N)C[C@@H]2N)c1 169346119 XMSBMTAGAADXCS-MROQNXINSA-N 274.324 -0.078 30 1 CBEF COC(=O)CCC[C@H](O)C#CC#C[C@H]1O[C@@H]1CO 2356594212 MEGFUBLJJDARQA-IJLUTSLNSA-N 252.266 -0.543 30 1 CBEF [N-]=[N+]=Nc1ccnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 34126073 AXRYKVYYIZUHBM-CDLYGTGVSA-N 292.255 -0.015 30 1 CBEF C#C[C@]1(CO)C[C@@H](n2cc(C)c(O)nc2=O)C[C@@H]1O 1857754775 JIEWXBFDVGFHIL-OUJBWJOFSA-N 264.281 -0.435 30 1 CBEF COC(=O)[C@H](C)CC[C@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O 2356709327 YYHLRTDGNHDAMG-OSWAYODCSA-N 272.297 -0.442 30 1 CBEF C[C@H](O)[C@H](C=O)CO[C@@H](C=O)n1cnc2c(N)ncnc21 27409433 WDIHIBFZWPXLOI-YIZRAAEISA-N 293.283 -0.682 30 1 CBEF CCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14880733 NIDYWHLDTIVRJT-QWQWKMKNSA-N 278.345 -0.227 30 1 CBEF CN(CCCNC(=O)[C@@H](N)C(=O)NO)c1ccccc1 35273470 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Cn1nc(-c2ccc(C#N)cc2)nc2c(=O)n(C)c(=O)nc1-2 1911585803 SIGBFBLZOACFSQ-UHFFFAOYSA-N 294.274 -0.088 30 1 CBEF CC#CC#CC#CCCCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 2356814071 BXGITTUFZVFDAJ-YIDVYQOGSA-N 292.331 -0.359 30 1 CBEF N#C[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1 14502961 ZKSZEJFBGODIJW-KYTCRMMBSA-N 295.291 -0.932 30 1 CBEF endogenous,in-man CNc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O 653843961 BQEIOZGJXZGUSZ-JJNLEZRASA-N 290.283 -0.621 30 1 CBEF CCOC(=O)/C=C1\NN(C)c2nc(N)nc(O)c2C1=O 957698218 QZRRAACJEWYKKP-PLNGDYQASA-N 279.256 -0.652 30 1 CBEF C[C@@H]1[C@H]2C[C@@]3(C(=CC(=O)[C@@H]3C)[C@]13COC3=O)[C@H](O)C(=O)O2 2356401899 SAPGXBDHTWKRAG-VIERSACISA-N 292.287 -0.013 30 1 CBEF CC(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)[C@@H]3O[C@@H]3[C@]3(O)CO[C@H]2[C@]31C 2356619654 OHFYMBAVFZNQTM-JJGUARBVSA-N 296.319 -0.538 30 1 CBEF COc1ccc(S(=O)(=O)N[C@@H]2CCN(O)C2=O)cc1 14946055 KRCPFLJKVQXOHA-SNVBAGLBSA-N 286.309 -0.036 30 1 CBEF CC(=O)N(C)CC#CCN1CC[C@H](OS(C)(=O)=O)C1 26014534 PYQRODULWPPOKF-LBPRGKRZSA-N 288.369 -0.481 30 1 CBEF C[C@]1(O)[C@@H](CCO)C(=O)N[C@]1(C=O)[C@@H](O)[C@@H]1C=CCCC1 58638755 GHPZQFVQLPZKDP-FUQNVFFISA-N 297.351 -0.479 30 1 CBEF in-vitro CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)NCC#N 80766661 YBHOENNTZHWEAJ-LBPRGKRZSA-N 295.387 -0.002 30 1 CBEF CC(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)[C@@H]3O[C@@H]3[C@]3(CO3)[C@@]1(C)[C@H]2O 2356769325 BGCHVCPVTOYOBZ-ZADWXICQSA-N 296.319 -0.538 30 1 CBEF CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)CC1 257517589 PXEBOIUZEXXBGH-KIBMCXTASA-N 282.336 -0.017 30 1 CBEF endogenous,in-man O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cncnc2)C1 1857600956 SIQNFQXFCZMRNI-ZRMPAULVSA-N 263.301 -0.290 30 1 CBEF C#CCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)C1CC1 2356298826 DSTOGMJMEPWLAU-VXGBXAGGSA-N 263.341 -0.275 30 1 CBEF CNc1ncnc2c1ncn2[C@@H](C=O)C[C@@H](C=O)CO 27546439 ZJTUXEADCJCWOV-DTWKUNHWSA-N 277.284 -0.195 30 1 CBEF C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@@H]1O 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OC[C@@H]1O[C@@H](O/N=C\[C@@H]2C[C@H]3C=C[C@H]2C3)[C@H](O)[C@@H](O)[C@H]1O 253884035 SBCZKKHWVDLWQM-BORNIAAJSA-N 299.323 -0.999 30 1 CBEF C=CCO[C@@H]1CCN2C(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@H]2C1 2356835346 KRALMWDGYXXWFD-WHOHXGKFSA-N 280.324 -0.476 30 1 CBEF C#CCNC(=O)CC[C@@H](CC(=O)C(=O)O)C(=O)O 95593985 KCUHMTYWNZWCDT-ZETCQYMHSA-N 255.226 -0.739 30 1 CBEF N[C@@H](C(=O)NO)C(=O)NCCCc1ccccc1 35275518 GMSLRTKCCWZHSH-SNVBAGLBSA-N 251.286 -0.432 30 1 CBEF CC1=C[C@@H]2O[C@@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)C1=O 100257325 LINOMUASTDIRTM-MCYFKAFPSA-N 296.319 -0.838 30 1 CBEF endogenous,in-man C#CCc1cn([C@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 27884951 BCMUPAHEASWJIR-LPEHRKFASA-N 282.321 -0.930 30 1 CBEF NC(=S)N/N=C/c1ccc(OCOC(CO)CO)cc1 138772190 UQXKYBUTESZZMB-LHHJGKSTSA-N 299.352 -0.440 30 1 CBEF CCN(CCCn1cc[n+](C)c1/C=N/O)S(C)(=O)=O 28769136 NMXAWBRNHSZMCC-UHFFFAOYSA-O 289.381 -0.208 30 1 CBEF C[C@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@H]1C(=O)N(C)C 29123177 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C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(CC)c(N)nc1=O 27884574 QDPAMGCFBHETGN-FXPVBKGRSA-N 267.285 -0.805 30 1 CBEF O=C(NC1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O)c1ccccc1O 27990999 RTMIXZGHZZAOSU-ADEWGFFLSA-N 261.233 -0.283 30 1 CBEF C[C@@H](O)[C@H](C=O)CO[C@@H](C=O)n1cnc2c(N)ncnc21 27409432 WDIHIBFZWPXLOI-HLTSFMKQSA-N 293.283 -0.682 30 1 CBEF C=c1occc1=C1NN=C2S[C@H](C#N)C(=N)NN21 1857582262 UJARZSRIXQTVMH-SSDOTTSWSA-N 260.282 -0.947 30 1 CBEF C=C1CO[C@@]2(O)C[C@@H](C)[C@@H]3CC=C(CO)[C@H](O)[C@H]3[C@@]12O 238741095 HDBIBRMFIZZPPE-XPAXCPRRSA-N 282.336 -0.052 30 1 CBEF C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]([C@@H]1O)[C@]1(C)[C@@]2(O)[C@H]2O[C@H]2[C@]12CO2 95910181 UHEIVXJZYBLWCX-ULZPOIKGSA-N 294.303 -0.618 30 1 CBEF biogenic,in-vitro C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]2(O)CO)[C@]2(C)C(=O)C=C[C@@]12O 35899186 LXSZIMHCXDHCLA-JSKDHCJISA-N 296.319 -0.442 30 1 CBEF NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CS 49112356 LBUMASZSDUVWRJ-JTQLQIEISA-N 295.364 -0.755 30 1 CBEF 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258.237 -0.307 30 1 CBEF N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O 32241007 WJKJJGXZRHDNTN-UWVGGRQHSA-N 284.337 -0.239 30 1 CBEF endogenous,in-man CO[C@H]1O[C@@H]([C@H](O)CO)/C(=C/c2ccc(CO)o2)C1=O 34603867 OLAJHZSASFEBCD-RSABJPLESA-N 284.264 -0.551 30 1 CBEF CC1=C(N2CC2)C(=O)c2c([nH]c(CO)c2CO)C1=O 13558556 LMQOBBKMWZVGCO-UHFFFAOYSA-N 262.265 -0.032 30 1 CBEF Cn1cc(C(=O)NCC#N)c(OS(C)(=O)=O)n1 103290653 YJCQVOWYOMMVEX-UHFFFAOYSA-N 258.259 -0.988 30 1 CBEF CC(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(C)CS1 103536266 POOBXVPMJBGTRO-VXNVDRBHSA-N 258.299 -0.289 30 1 CBEF in-vitro C[C@H](O)[C@H](O)C=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1 2356850495 PQRIHIGISJBVGT-KDPPZMAJSA-N 296.319 -0.564 30 1 CBEF N[C@@H](CS)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100386281 LNLRTMPJYCTNHX-LURJTMIESA-N 258.303 -0.389 30 1 CBEF endogenous,in-vitro C#CC#CC#CC=C[C@H](O)[C@@H]1O[C@@H]1[C@@H](O)[C@@H]1CCC(=O)O1 2356326439 WXWUUBHVPFQANA-YERCRUGSSA-N 286.283 -0.623 30 1 CBEF CC1=C[C@@H]2C[C@@]3(C)OC(=O)[C@@](O)([C@@H]3C)[C@]2(O)C1=O 2356416262 NPMJPMBCGOWCAJ-JVRMSLSOSA-N 252.266 -0.051 30 1 CBEF C=C1C=C[C@@]2([C@H]3[C@H](O[C@]2(C)O)C(=O)OC[C@@H]3C)[C@@H](O)[C@H]1O 13414788 JCKVAXRAVFAUJA-BVVVLLOZSA-N 296.319 -0.263 30 1 CBEF in-man CCC(/C=N/O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC 40810700 PWEOLMFBLFOJDL-REERQEFXSA-N 277.317 -0.775 30 1 CBEF C[C@@H](O)[C@H](C=O)NC(=O)CNC(=O)OCc1ccccc1 1772580325 YKDIBAFODOGQBH-PWSUYJOCSA-N 294.307 -0.023 30 1 CBEF CC=C[C@H](O)[C@H](O)[C@@H]1CC2=C[C@H](O)[C@](C)(O)C(=O)C2=CO1 2356641166 GMZCDOTXVJKLNB-CXOVXGEYSA-N 296.319 -0.422 30 1 CBEF N#Cc1nc2nc([C@@H](N)CCCNC(N)=O)[nH]c2nc1C#N 587259427 KUZNEDCYQPSWGI-LURJTMIESA-N 299.298 -0.455 30 1 CBEF COC1=C/C(=C/N/N=C(/N)c2nonc2N)C=CC1=O 18090204 HKSFYAWPWPFDKL-AATRIKPKSA-N 276.256 -0.585 30 3 CBEF CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(F)cc1F 13763027 SCEXQZAKFUMXRY-UHFFFAOYSA-N 277.252 -0.218 30 1 CBEF C=C(C)c1cn([C@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 27873785 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C[N+](C)(C)CC(=O)NCC(=O)NCC[N+]1(C)CCCC1 27552717 SIWJXUXSMPKDPA-UHFFFAOYSA-P 286.420 -0.835 30 1 CBEF COC1=CC(=O)C2=C(CO[C@@H]3CC(=O)O[C@@H]23)C1=O 43427337 FUPDXAGTWURYCO-PRHODGIISA-N 250.206 -0.321 30 1 CBEF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N=C(N)N)C(=O)C2 13808069 QUNACQFZAUTQJP-RDDDGLTNSA-N 273.358 -0.015 30 1 CBEF N#Cc1ccc(NCCNCC(=O)N2NCC[C@H]2C#N)nc1 28381323 LGFHPVODTMCAJE-LBPRGKRZSA-N 299.338 -0.416 30 1 CBEF C=CCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)CCN2 82204790 ZPAUGNJPQMSYAT-UHFFFAOYSA-N 294.311 -0.404 30 1 CBEF C=C1[C@@H]2O[C@H]3C[C@H](O)[C@@H](O)[C@@]2(C(=O)N1OC)[C@H]3C=CC 2356504412 QGZXHQCLMDNTLX-LEWPZCLHSA-N 281.308 -0.025 30 1 CBEF CNC(=O)NCCNC[C@H](O)COc1ccccc1C#N 28264597 RRTMUMNXBJIKQT-LBPRGKRZSA-N 292.339 -0.183 30 1 CBEF Cc1cc(N)c(S(C)(=O)=O)cc1C(=O)N=C(N)N 13763150 IDNXXYTWLPEXIG-UHFFFAOYSA-N 270.314 -0.606 30 1 CBEF C#C[C@]1(CO)S[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 29132963 PFFVWCPMWHVJMB-YGOYTEALSA-N 282.321 -0.794 30 1 CBEF CC(C)(C)C(=O)ON[C@@H](CCCNC(=N)N)C(=O)O 71789589 AHFFEVVMCOGMOS-ZETCQYMHSA-N 274.321 -0.203 30 1 CBEF NC(=O)c1csc(C[C@@H]2O[C@H](CO)[C@H]3O[C@@H]23)n1 28708559 WVZUBFZZZNJTNT-JWIUVKOKSA-N 256.283 -0.688 30 1 CBEF CC(=O)O[C@@H]1C[C@@H](C)OC(=O)[C@H]2O[C@H]2/C=C/[C@H]1O 238759090 GITGKBOJRJGOIP-STGUVPQBSA-N 256.254 -0.062 30 1 CBEF N#Cc1nc(Cl)cc2nc([C@@H](O)[C@H](O)CO)[nH]c12 586887170 HZGWQOCLGWRVJV-MUWHJKNJSA-N 268.660 -0.130 30 1 CBEF CC1=C[C@@H]2C[C@@]3(C)OC(=O)[C@@](O)([C@H]3C)[C@@]2(O)C1=O 2356416261 NPMJPMBCGOWCAJ-IZRSTDBYSA-N 252.266 -0.051 30 1 CBEF CCCCS(=O)(=O)N1CCN(/C(N)=N/[N+](=O)[O-])CC1 13524307 RRMVPQWUSMEHNS-UHFFFAOYSA-N 293.349 -0.760 30 3 CBEF N#Cc1cccc(NC(=O)[C@H]2C[C@@H](O)[C@@H](N)C[C@@H]2N)c1 58492163 XMSBMTAGAADXCS-ZDEQEGDKSA-N 274.324 -0.078 30 1 CBEF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N=C(N)N)C(=O)C2 100802871 QUNACQFZAUTQJP-WRWORJQWSA-N 273.358 -0.015 30 1 CBEF C[C@H]1[C@@H]2C=CC(=O)[C@@]2(C)C[C@H]2[C@H](OC(=O)[C@]2(O)CO)[C@@H]1O 238778216 HLRGAZGHUOAMRU-WRPMHTIHSA-N 296.319 -0.587 30 1 CBEF CCOC(=O)C1=NO[C@H]2CC(=O)[C@@H]3O[C@@H]3[C@@]2(O)C1 1772620775 DSZOOVLFQCJBOG-FTYOSLGDSA-N 255.226 -0.834 30 1 CBEF C[C@@H]1O[C@H](Oc2ccc(CC#N)cc2O)[C@H](O)[C@H](O)[C@H]1O 238745609 HVBYLVXHDOGZHK-DRIGJWAJSA-N 295.291 -0.335 30 1 CBEF C[n+]1ccn(COCCS(C)(=O)=O)c1/C=N/O 13649841 XKGCHNMJLAZTNP-UHFFFAOYSA-O 262.311 -0.861 30 1 CBEF C=CCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 49808367 BGWWYZXBGAKMRB-YTFOTSKYSA-N 296.319 -0.406 30 1 CBEF CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)C(=O)C[C@H](C=O)[C@H]2O 169725962 SIFJOQMOKSAZMF-UGKQQPCZSA-N 288.296 -0.356 30 1 CBEF OC[C@@H]1O[C@@H](O/N=C\[C@@H]2C[C@H]3C=C[C@H]2C3)[C@H](O)[C@@H](O)[C@@H]1O 101037923 SBCZKKHWVDLWQM-PRFPMRRBSA-N 299.323 -0.999 30 1 CBEF N=C(N=C(NO)c1nonc1N)c1ccccc1N 653689461 YTZSEUAWBCUYCT-UHFFFAOYSA-N 261.245 -0.015 30 1 CBEF C#CC#CC#CC=C[C@H](O)[C@@H]1O[C@@H]1[C@H](O)[C@H]1CCC(=O)O1 2356326437 WXWUUBHVPFQANA-QVKMIARZSA-N 286.283 -0.623 30 1 CBEF N#Cc1nc(N[C@H]2CCOC2)c(N)c(N2CCOCC2)n1 40980162 WOCQYAHWWSPUDN-VIFPVBQESA-N 290.327 -0.032 30 1 CBEF O=C(N[C@H](CO)C(=O)NO)c1n[nH]c2ccccc12 13474951 IFAFLUMUXRHWBW-MRVPVSSYSA-N 264.241 -0.841 30 1 CBEF NC(=O)c1nc(C#Cc2ccccc2)n(COCCO)n1 40423993 VCVSITWMNCDZEC-UHFFFAOYSA-N 286.291 -0.257 30 1 CBEF N[C@@H](C(=O)NO)C(=O)NCc1ccc(Cl)cc1 35272852 OGTJYIPAKYEFNR-MRVPVSSYSA-N 257.677 -0.211 30 1 CBEF in-vivo CN(CCCNC(=O)[C@H](N)C(=O)NO)c1ccccc1 35273466 JFXBNWLVOLGYFV-NSHDSACASA-N 280.328 -0.538 30 1 CBEF CC(=O)NC1=CC(=O)C(N[C@H](C(=O)O)C(C)C)=CC1=O 200028714 WXCJZGWBYDDUCO-LBPRGKRZSA-N 280.280 -0.259 30 1 CBEF N#C[C@@H]1CCCN1C(=O)CNCCNc1ncccn1 13522738 LJBQUJMXBVBYIE-NSHDSACASA-N 274.328 -0.007 30 1 CBEF C=C1C(=O)[C@@H]2O[C@]23C[C@@H]2[C@@H]4O[C@]4(C)C(=O)[C@]2(O)[C@]13C 2356556728 MFLYBKOKOKIVOU-ZJASDLTOSA-N 262.261 -0.240 30 1 CBEF Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@H]2N 13555858 GMGPJULRJBAGAT-MRVPVSSYSA-N 282.325 -0.804 30 1 CBEF CO/N=C(/C(=O)NC1=NOC(C)(C)C1)C(=O)N(C)C 103194696 YGXAJFYTUGTOBN-ZSOIEALJSA-N 270.289 -0.294 30 1 CBEF O=[N+]([O-])c1ccccc1N/N=C(\CO)[C@@H](O)CO 238759341 BDXWAFMRWODOMC-MJWAUXSNSA-N 255.230 -0.292 30 1 CBEF C[C@@H]1N[C@H](c2cccnc2)NC(=O)[C@H]1CC(=O)NCC#N 618015658 GPSLWYLGIYNWED-GAFUQQFSSA-N 287.323 -0.166 30 1 CBEF Cc1cc(O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N 13763088 FGKTUTVXWKWHAL-UHFFFAOYSA-N 271.298 -0.482 30 1 CBEF N#Cc1cccc(NC(=O)[C@@H]2C[C@H](O)[C@H](N)C[C@H]2N)c1 253637696 XMSBMTAGAADXCS-LPWJVIDDSA-N 274.324 -0.078 30 1 CBEF C[C@H]1O[C@@H](n2cc(C#N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O 34460611 NIDLKFHALYWKIM-JJNLEZRASA-N 276.252 -0.765 30 1 CBEF CC[C@]1(C)CC(NC(=O)C(=N/OC)/C(N)=N/O)=NO1 103194719 ZGMGYJIDMRDFPQ-MIJYTDESSA-N 271.277 -0.246 30 1 CBEF C[N+](C)(C)[C@H](CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(=O)O 13532411 CBQVLMCHMFGPMX-VHSXEESVSA-O 299.351 -0.544 30 1 CBEF in-vitro N#Cc1cn([C@@H]2O[C@H](CO)C[C@@H]2O)c2ncnc(N)c12 27408572 RPMDXDLDOWMAQZ-YVZVNANGSA-N 275.268 -0.474 30 1 CBEF C=C1C=C[C@]2([C@H](O)[C@@H]1O)[C@@H]1[C@H](C)COC(=O)[C@@H]1O[C@]2(C)O 257452042 JCKVAXRAVFAUJA-JFSANFSHSA-N 296.319 -0.263 30 1 CBEF endogenous,in-man CCCC[C@@H](CC)/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 299823751 TZWAZIKJYVGDON-LDMBFOFVSA-N 274.361 -0.600 30 1 CBEF CC(=O)OC[C@H](C)C#C[C@@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O 198858431 JKDYXIPQPNPYOX-QLDMKTHXSA-N 252.266 -0.382 30 1 CBEF C[C@@H](OCn1cc[n+](C)c1/C=N/O)[C@@H](C)S(C)(=O)=O 28768779 FERHPQHCIRWUDA-NXEZZACHSA-O 290.365 -0.084 30 1 CBEF CC[C@H](C[S@+](N)(=O)CC[C@@H](N)C(=O)O)C(=O)O 472490919 USGJLWXOJJTHTC-ALOAVZFJSA-O 267.327 -0.728 30 1 CBEF CC1=C(N2CC2)C(=O)c2c(CO)c(CO)n(C)c2C1=O 13558558 XNEHPDCKNOSIPB-UHFFFAOYSA-N 276.292 -0.022 30 1 CBEF C=CCCCC(=N)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238770617 KMUQJKDCGIJDEC-URYVQPGZSA-N 291.369 -0.147 30 1 CBEF N#Cc1cc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2cc1C#N 586893975 WWNGJFFBWJUCBO-VHSXEESVSA-N 272.220 -0.215 30 1 CBEF CC(=O)O[C@@H]1[C@H](C)C(=O)C=C([C@@H]2O[C@@H]2C(C)(C)O)[C@@H]1O 2356569549 NPEPIBPXTCXDMO-PLBRUEJASA-N 284.308 -0.038 30 1 CBEF Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)[C@H](C)[C@@H]2N 27196168 LXNXVFUOOULZBY-LDWIPMOCSA-N 296.352 -0.416 30 1 CBEF C=CCCC(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356632132 GDASSSSLIRTWJZ-VUVUWQJZSA-N 293.341 -0.727 30 1 CBEF C=C1CO[C@]2(O)C[C@H](C)[C@@H]3C=C[C@](C)(O)[C@H](O)[C@H]3[C@@]12O 2356777449 VYPRBOJHKULSRI-OXBZYLILSA-N 282.336 -0.054 30 1 CBEF C[C@H](O)[C@@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O 13524366 YPBKWUNJSDEZEA-WTVSVSHISA-N 273.241 -0.030 30 1 CBEF CCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 53295497 NIDYWHLDTIVRJT-CLPYTZEMSA-N 278.345 -0.227 30 1 CBEF CC#CC#C/C=C1/O[C@@]2(CC[C@@H](O)CO2)[C@H](O)[C@H]1O 238738520 GTFWQJQHSKVSMK-SYDDFZKYSA-N 264.277 -0.483 30 1 CBEF C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N(C)C 28816303 SWPBVLLEPCHDKU-BJDJZHNGSA-N 278.356 -0.044 30 1 CBEF Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)[C@@H](O)[C@@H](O)C1 40951327 YUSJPHSHLVVZRA-DYQSUWPFSA-N 290.271 -0.137 30 1 CBEF in-vitro N#Cc1ccc(SC[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)cc1 253633861 JXBZKHLXEPNFQZ-XQHKEYJVSA-N 280.349 -0.295 30 1 CBEF C=CC[C@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O 167490190 IXKGHJJISVOHQF-OVHRRVLLSA-N 288.369 -0.597 30 1 CBEF C=C1C2=C(C(=O)C(C)=C(OC)C2=O)N2C[C@@H]3[C@H]([N@@]3C)[C@@]12O 2356446025 VZIAQNJZWSNNKZ-OXGBYFBBSA-N 288.303 -0.431 30 1 CBEF C/C(O)=N/[C@H]1[C@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O 100029992 ZFEGYUMHFZOYIY-MDMHTWEWSA-N 275.257 -0.694 30 1 CBEF in-vitro,metabolite CC=C[C@@H]1C=CC(=O)[C@H](O)[C@]12C(=O)N(OC)[C@](C)(O)[C@H]2O 2356461865 WPBMDZHQYKUDMH-BWFCBSELSA-N 297.307 -0.862 30 1 CBEF CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O 36378881 LINOMUASTDIRTM-BGQOOYBISA-N 296.319 -0.838 30 1 CBEF in-vitro C=CCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356554778 XSSSPBDFYIPWQM-WIAVHCEMSA-N 277.342 -0.537 30 1 CBEF OC[C@H]1O[C@@H](O/N=C/Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 28524716 RWJHDWKBWMZNFB-OLRXABDSSA-N 297.307 -0.969 30 1 CBEF CC(C)[C@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O 100388771 VGEARZCRJTXFKO-QMMMGPOBSA-N 273.337 -0.575 30 1 CBEF endogenous,in-vitro O=C1C(O)=C(O)O/C1=C\Cn1ccc(=O)[nH]c1=O 101358534 IQJHJGOQOXFQBH-KTAJNNJTSA-N 252.182 -0.695 30 1 CBEF CC=C[C@H](O)[C@H](O)[C@@H]1CC2=C[C@@H](O)[C@](C)(O)C(=O)C2=CO1 2356641165 GMZCDOTXVJKLNB-AIUMHDJVSA-N 296.319 -0.422 30 1 CBEF CC(C)=NOC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O 7998122 QEJKXDIZFJLSKK-ZKKRXERASA-N 275.301 -0.003 30 1 CBEF O=C(NO)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1 40979976 JTEZZZAMYIVVNR-SCZZXKLOSA-N 286.309 -0.684 30 1 CBEF CO[C@@H]1C2=C(CO[C@]13CCCO3)C(=O)[C@](C)(O)[C@H](O)C2 2356561971 KDPJKLDJVCYGQV-FMKGYKFTSA-N 284.308 -0.080 30 1 CBEF N#C[C@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO)c1ccccc1 2356759029 BMXNUTUYWQWEFA-ZFSZKFIGSA-N 295.291 -0.932 30 1 CBEF CN(C)C(=S)N/N=C\C=N/NC(=S)N(C)C 1653418 UERVCLJOOHYLKQ-OZDSWYPASA-N 260.392 -0.170 30 1 CBEF C#CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](C)N1 29064326 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C/N=C(\NC#N)NCCSCn1nc(C)ccc1=O 40827915 WSYNABBKDRQAGX-UHFFFAOYSA-N 280.357 -0.112 30 1 CBEF CC(=O)N(C)/C(=N\[N+](=O)[O-])N(C[C@@H]1CCOC1)C(C)=O 103209616 JNNXMNBCQLKFOB-IUZMTQGWSA-N 286.288 -0.103 30 1 CBEF C#CCc1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27884965 BCMUPAHEASWJIR-OPRDCNLKSA-N 282.321 -0.930 30 1 CBEF C=C1C[C@H]1C[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 14514425 UYDZYCPIQSRXKU-DJLDLDEBSA-N 270.285 -0.286 30 1 CBEF endogenous,in-man CC(C)[C@@H](N)C(=O)NC[C@H](CS)CCC(N)=O 27083948 HONQSBLFXWWTHO-PSASIEDQSA-N 261.391 -0.103 30 1 CBEF C=C(C)c1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27873773 SHFFLJGXXYSQCO-OPRDCNLKSA-N 284.337 -0.073 30 1 CBEF CC[n+]1ccn(COCCS(C)(=O)=O)c1/C=N/O 28769977 INYBRPKAYYDMRT-UHFFFAOYSA-O 276.338 -0.378 30 1 CBEF C=C1C(=O)O[C@@H]2C[C@@H]3C(CO)=CC=C[C@]3(CO)[C@@H](O)[C@H]12 2356738909 JATXAUBRAZYIPN-XLFUENPSSA-N 278.304 -0.068 30 1 CBEF CC(=O)OC[C@@H](OC(C)=O)[C@H]1OC(O)=C(O)C1=O 100798694 PCEFFIBBQITJMP-HZGVNTEJSA-N 260.198 -0.266 30 1 CBEF N#C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1O 230815061 HTPJAQNDSOHURF-QFOLPQNPSA-N 293.258 -0.664 30 1 CBEF CO/N=C/[C@@H]1C[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O 253684820 QUNYTBNBCJPSEV-HQUNHFCXSA-N 292.299 -0.677 30 1 CBEF CNC(=O)[C@H]1C[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1 587236492 WRJVFEIBSWRSJV-RITPCOANSA-N 267.252 -0.054 30 1 CBEF O=C(O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O)c1cccc(O)c1 40424700 SNBAWTHXVVSPPU-WXHSDQCUSA-N 294.259 -0.859 30 1 CBEF CO/N=C(\C#N)C(=O)NC(=O)OC(C)(C)C(=O)OC 103180324 PUZKFLWNNGFOJN-AWNIVKPZSA-N 271.229 -0.283 30 1 CBEF CC1(C)C[C@H]2[C@H](O)[C@@]3(CO3)[C@@]34O[C@H]3C(=O)[C@@]4(C)[C@@H]2[C@H]1O 238757081 NKRWXGPLRNMXKX-YFXDISMFSA-N 280.320 -0.120 30 1 CBEF C=C1C[C@H]1C[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 5157444 UYDZYCPIQSRXKU-XHNCKOQMSA-N 270.285 -0.286 30 1 CBEF endogenous,in-man OC[C@@H]1O[C@@H](O/N=C\[C@H]2C[C@H]3C=C[C@H]2C3)[C@@H](O)[C@@H](O)[C@@H]1O 169360625 SBCZKKHWVDLWQM-XRCJBBFESA-N 299.323 -0.999 30 1 CBEF OC[C@@H]1O[C@@H](O/N=C\[C@H]2C[C@H]3C=C[C@@H]2C3)[C@@H](O)[C@@H](O)[C@@H]1O 169360627 SBCZKKHWVDLWQM-RMPHUNRXSA-N 299.323 -0.999 30 1 CBEF NS(=O)(=O)CCNC(=O)/C(Cc1ccccc1)=N/O 1857548700 GJZBDHGVQJXEAQ-GXDHUFHOSA-N 285.325 -0.536 30 1 CBEF C=C1C=C[C@@]2([C@H](O)[C@H]1O)[C@H]1[C@H](C)COC(=O)[C@H]1O[C@]2(C)O 38242626 JCKVAXRAVFAUJA-CEMHTXADSA-N 296.319 -0.263 30 1 CBEF C=C[C@H](CCCCC)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356640054 MPSRBJBPHXIOFN-IKKURHKOSA-N 290.356 -0.062 30 1 CBEF C[C@H]1O[C@@H](n2cc(C#N)c3c(N)ncnc32)[C@H](O)[C@@H]1O 5141640 FONCIRHYMMLGTI-JJNLEZRASA-N 275.268 -0.476 30 1 CBEF NC(N)=NC(=O)CCCCCCCCC(=O)N=C(N)N 28956613 UVGMWUFWEDAUAR-UHFFFAOYSA-N 284.364 -0.293 30 1 CBEF C=C1C(=O)[C@@]2(C(=O)N1OC)[C@H](O)[C@@H](O)C=C[C@H]2C=CC 2356395889 WNQTYOGJNYJANW-IQOUGMIPSA-N 279.292 -0.057 30 1 CBEF Nc1ncnc2c1ncn2[C@H](C=O)C[C@@H](C=O)CO 1574607 ASXVJKNLUZNLGR-YUMQZZPRSA-N 263.257 -0.654 30 1 CBEF C=CCO[C@@H]1O[C@H](CSc2ncn[nH]2)[C@@H](O)[C@H]1O 82156707 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CBEF endogenous,in-man CCS(=O)(=O)CCOCn1cc[n+](C)c1/C=N/O 28769970 MXGGOIYACSKWOA-UHFFFAOYSA-O 276.338 -0.471 30 1 CBEF N#Cc1ccc([C@@H]2CNCCNCCNCCN2)cc1 40940609 ZTNUUUYCFHYKLH-HNNXBMFYSA-N 273.384 -0.029 30 1 CBEF O[C@H]1[C@@H](O)[C@@H]2N/C(=N\c3ccccc3)O[C@H]2[C@H]1O 36323399 KKMTTWOORXFHAR-AJBSGBCOSA-N 250.254 -0.873 30 1 CBEF CNC1=C(N2C[C@H]2C)C(=O)C(NC)=C(N2C[C@H]2C)C1=O 255984924 LDUHAJVZIBJZLD-MELUJWRDSA-N 276.340 -0.592 30 1 CBEF O=C(CN1Cc2c(F)cccc2NS1(=O)=O)NO 13530609 ISLXWYVAANAPLA-UHFFFAOYSA-N 275.261 -0.197 30 1 CBEF Cc1cn([C@@H]2C[C@H](O)[C@@](C#N)(CO)C2)c(=O)nc1O 1857647302 PKJLJUFXRTZEHQ-PTRXPTGYSA-N 265.269 -0.545 30 1 CBEF [N-]=[N+]=Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 27562924 RPEDALNTACVIFY-KMPDEGCQSA-N 293.243 -0.620 30 1 CBEF C=C[C@H](CCCCC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 86022908 MPSRBJBPHXIOFN-LEZGYBIHSA-N 290.356 -0.062 30 1 CBEF in-man CO/N=C/[C@@H]1C[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 28635979 QUNYTBNBCJPSEV-XQQWZBAOSA-N 292.299 -0.677 30 1 CBEF O=C1C(O)=C(O)O[C@H]1[C@@](O)(Br)CO 101349435 OSHRFKDGCVVQLG-INEUFUBQSA-N 255.020 -0.685 30 1 CBEF O=C1C(O)=C(O)O[C@@H]1[C@@](O)(Br)CO 101349431 OSHRFKDGCVVQLG-UJURSFKZSA-N 255.020 -0.685 30 1 CBEF CO/N=C/[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 28635977 QUNYTBNBCJPSEV-ZTBMROEHSA-N 292.299 -0.677 30 1 CBEF CC(=O)O[C@@H]1C([C@@H]2O[C@@H]2C(C)(C)O)=CC(=O)[C@@H](C)[C@H]1O 2356283995 JTWOBQYRTXVIEC-XQEGPDNTSA-N 284.308 -0.038 30 1 CBEF N#Cc1cn([C@H]2O[C@@H](CO)C[C@@H]2O)c2ncnc(N)c12 27408569 RPMDXDLDOWMAQZ-LWINAJNOSA-N 275.268 -0.474 30 1 CBEF Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](OCC(=O)NO)C1 13860043 IDSNWXKWAHXXNG-SFYZADRCSA-N 290.283 -0.200 30 1 CBEF CN/C(=N\C#N)NCCCCNc1nc(N)n[nH]1 169327585 REHDXPBQOIWZRI-UHFFFAOYSA-N 251.298 -0.775 30 1 CBEF C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@@H]1O 2356481020 ZPZSSNRPROYXAG-ZIQFBCGOSA-N 294.311 -0.606 30 1 CBEF N#Cc1c[nH]c2nc(N)nc(N3CCN(CCO)CC3)c12 1772593609 UVKWLMKUGNQKSD-UHFFFAOYSA-N 287.327 -0.474 30 1 CBEF O=C(O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@H]1O)c1cccc(O)c1 2356732028 SNBAWTHXVVSPPU-CYZMBNFOSA-N 294.259 -0.859 30 1 CBEF N#CCCn1c(=O)cnc2cnc(N3CCNCC3)nc21 4238431 BFJZBGQUIPLOGF-UHFFFAOYSA-N 285.311 -0.490 30 1 CBEF C=C1[C@H](O)[C@]2(C(=O)N1OC)[C@@H](C=CC)C=CC(=O)[C@H]2O 2356487703 IZIUIMGSUYFOMQ-PQFRYHKHSA-N 279.292 -0.057 30 1 CBEF C=CCCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356753844 KMUQJKDCGIJDEC-JUAIVUMSSA-N 291.369 -0.147 30 1 CBEF C=C1C(=O)CCC(=C)[C@H](O)[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)[C@H]1O 2356545077 CWNCZRPLWFIYST-MWQIOUDASA-N 296.319 -0.278 30 1 CBEF COC1=CC=C/C(=C\NNc2nnc(C)n2N)C1=O 12733530 WOZAUHMQHOCKNR-SOFGYWHQSA-N 262.273 -0.230 30 3 CBEF N[C@H](C(=O)NO)C(=O)NCCCCc1ccccc1 35273448 ZSXFMWCDWNFGAH-NSHDSACASA-N 265.313 -0.042 30 1 CBEF CC(C)C[C@H](O)C(=O)NCCCC(=O)OC[C@H](N)C=O 98208181 GRIOOHXHRRRAIS-MNOVXSKESA-N 288.344 -0.641 30 1 CBEF in-vitro CC#CC#CC#CCCCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 2356814068 BXGITTUFZVFDAJ-DGADGQDISA-N 292.331 -0.359 30 1 CBEF CC#CCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1 13537372 XRLMAIWPTHLVKY-UHFFFAOYSA-N 298.320 -0.128 30 1 CBEF O=C(CNC(=O)CNC(=O)OCc1ccccc1)NO 29343588 OAJZZOPCORHONA-UHFFFAOYSA-N 281.268 -0.466 30 1 CBEF CC(=O)OC1=C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H](C)C1=O 1613508 BJYUGMOTHROEOV-ANLVUFKYSA-N 298.226 -0.391 30 1 CBEF C[C@@H]1O[C@H](O[C@]2(C#N)C=C[C@H](O)C2)C[C@@H](O)[C@@H]1O 2356557917 GMNLTXGKAXENAT-WGWHJZDNSA-N 255.270 -0.557 30 1 CBEF CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@@]2(CO)CC1=O)[C@@]31CO1 2356605706 OKZZWXZMOPSRKB-PYIXCIEVSA-N 296.319 -0.838 30 1 CBEF C[C@H](CS)C(=O)N(CC(=O)O)[C@@H]1CCS(=O)(=O)C1 27731830 UVSVKNSUELWONQ-HTQZYQBOSA-N 295.382 -0.347 30 1 CBEF Cc1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1 35786229 IZEQPDNVEAYFOO-UHFFFAOYSA-N 278.289 -0.001 30 1 CBEF CCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O 43511432 NAKDRVYGENHSJD-KVSVUVNWSA-N 278.345 -0.227 30 1 CBEF CCN=C1C[C@@](O)(CO)CC(NCC(=O)O)=C1OC 2356493792 HBCSFOMLWHQKNF-LBPRGKRZSA-N 272.301 -0.503 30 1 CBEF C=C(C)[C@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O 167489351 XWMNWCVGELWYGI-UATFONFRSA-N 288.369 -0.597 30 1 CBEF CC1(C)OB([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)OC1(C)C 1857769010 PITNCTKMZYHENF-SGIHWFKDSA-N 274.122 -0.438 30 1 CBEF N/C(=N\CCC[C@@H](N)C(=O)O)NCCc1ncc[nH]1 26753138 IPCKWNHNGMKMKR-MRVPVSSYSA-N 268.321 -0.951 30 1 CBEF C=CCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356554777 XSSSPBDFYIPWQM-VUVUWQJZSA-N 277.342 -0.537 30 1 CBEF CC=CC=C[C@@H]1CC2=C([C@H](O)[C@](C)(O)[C@@H](O)C2=O)[C@H](O)O1 2356820673 FNGAPISZTYHXPW-VZSMQBMCSA-N 296.319 -0.422 30 1 CBEF C[C@@H]1C[C@H]2OC(=O)[C@]3(CO3)[C@H]2[C@H](O)[C@]2(C)C(=O)[C@H]3O[C@H]3[C@@H]12 13572709 DZWUOMYDIYGEAQ-FVLUHJMVSA-N 294.303 -0.330 30 3 CBEF Cc1nc2cnc(N3CCNCC3)nc2n(CCC#N)c1=O 4238450 SCPMAUOSKKJCPY-UHFFFAOYSA-N 299.338 -0.182 30 1 CBEF aggregator CC(=O)NCC(=O)N(C)CC#CCN1CCCC1 27856991 WJLPMWKOBWPJKB-UHFFFAOYSA-N 251.330 -0.320 30 1 CBEF OC[C@@H]1[C@H](O)[C@H](O)[C@@H]2O/C(=N\c3ccccc3)N[C@H]12 40688975 HVHMVEURTGZSLQ-KZZRWZIVSA-N 264.281 -0.625 30 1 CBEF OC[C@@H]1O[C@@H](O/N=C/Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O 40764182 RWJHDWKBWMZNFB-DGFCISAPSA-N 297.307 -0.969 30 1 CBEF N/C(=N\O)c1nc(Cl)c(NCC(=O)O)nc1N 84615094 AYDDCLTZKHHAOD-UHFFFAOYSA-N 260.641 -0.697 30 1 CBEF CC(C)CC(NC(=O)[C@@H](N)CCCN=C(N)N)=C(O)O 100385946 ZQVMAVGOZQKHDC-QMMMGPOBSA-N 287.364 -0.185 30 1 CBEF endogenous,in-vitro NCCCC[C@@H](N)C(=O)NC[C@H](CS)CCC(N)=O 27094279 MJQHSIZBNDGPBN-NXEZZACHSA-N 290.433 -0.630 30 1 CBEF OC[C@@H]1O[C@@H](O/N=C/C2CCCCC2)[C@@H](O)[C@@H](O)[C@@H]1O 28524453 RGGIMYYKHOLBJG-CUDRJKICSA-N 289.328 -0.631 30 1 CBEF CC1=C2C[C@H](O)[C@]3(O)C(=O)OC[C@]3(C)[C@@H]2CC1=O 2356416049 GQOIWZICLSNVJT-LGOOBZPGSA-N 252.266 -0.049 30 1 CBEF C=CCCC(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356632134 GDASSSSLIRTWJZ-WIAVHCEMSA-N 293.341 -0.727 30 1 CBEF CC1=C[C@H]2O[C@H]3[C@@H](O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O 4543399 LINOMUASTDIRTM-YHRFKJEQSA-N 296.319 -0.838 30 1 CBEF in-man Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)[C@H](C)[C@H]2N 27196158 LXNXVFUOOULZBY-LHLIQPBNSA-N 296.352 -0.416 30 1 CBEF C[C@@H](CS(C)(=O)=O)OCn1cc[n+](C)c1/C=N/O 28769275 RZTPNYHCONRYAG-VIFPVBQESA-O 276.338 -0.472 30 1 CBEF CCCCS(=O)(=O)On1c(=O)[nH]c2ccncc2c1=O 40504386 IGQWOIZZKCRQED-UHFFFAOYSA-N 299.308 -0.357 30 1 CBEF C=CCC/N=C\S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238787572 NCWFGOSXGPNCHQ-WBCSVGFUSA-N 277.342 -0.876 30 1 CBEF N#Cc1c[nH]c2nc(N)nc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12 1772575766 XINWVEOLLNEWDD-BHNWBGBOSA-N 274.284 -0.292 30 1 CBEF O=C(O)CNC(=O)[C@@H](CC(=O)NO)Cc1ccccc1 5138919 BJIUVEHHZIJOGS-SNVBAGLBSA-N 280.280 -0.058 30 1 CBEF CC1=C[C@@H]2C[C@]3(C)OC(=O)[C@@](O)([C@H]3C)[C@]2(O)C1=O 73200266 NPMJPMBCGOWCAJ-FYTYDNSOSA-N 252.266 -0.051 30 1 CBEF N#Cc1nc2nc(-c3cnc(N)nc3O)[nH]c2nc1C#N 587253811 QRRNMPMCVIVPNW-UHFFFAOYSA-N 279.223 -0.159 30 1 CBEF CC1(C)C[C@@H]2[C@H](O)[C@]3(CO3)[C@]34O[C@@H]3C(=O)[C@]4(C)[C@@H]2[C@H]1O 2356428507 NKRWXGPLRNMXKX-QFGTZICUSA-N 280.320 -0.120 30 1 CBEF C=C1[C@H](O)[C@]2(C(=O)N1OC)[C@@H](C=CC)C=CC(=O)[C@@H]2O 2356487704 IZIUIMGSUYFOMQ-QVSJOPQTSA-N 279.292 -0.057 30 1 CBEF N[C@@H](Cc1cnc[nH]1)C(=O)NC(CS)=C(O)O 100386766 LUTZVVXPWMAHOW-LURJTMIESA-N 258.303 -0.389 30 1 CBEF endogenous,in-vitro C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC[C@](C)(O)[C@H](O)[C@@H](O)[C@@H]12 2356558366 XTXHXHASHXYMTO-FEPPMDFBSA-N 298.335 -0.342 30 1 CBEF C=CC[C@H](O)[C@H]1O[C@@H]2SC(NCC)=N[C@@H]2[C@@H](O)[C@@H]1O 166843636 BDBBHIJXENYYOF-OVHRRVLLSA-N 288.369 -0.549 30 1 CBEF C[C@@]1([C@@]2(C)CCC(CO)=C[C@H]2O)C[C@H](O)[C@H](O)[C@]12CO2 2356628568 YBDJTTMFBKYZDQ-JLZCTACVSA-N 284.352 -0.033 30 1 CBEF C[C@H](O)[C@H](C=O)CO[C@H](C=O)n1cnc2c(N)ncnc21 253793200 WDIHIBFZWPXLOI-DJLDLDEBSA-N 293.283 -0.682 30 1 CBEF C=C(C)[C@@H]1[C@@H]2C(=O)O[C@H]1[C@H](O)[C@@]1(C)[C@]2(O)[C@H]2O[C@H]2[C@@]12CO2 898691 CCAZWUJBLXKBAY-BHKRVKALSA-N 294.303 -0.618 30 1 CBEF CSCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O 40439632 NDYNTQWSJLPEMK-WDSKDSINSA-N 252.361 -0.434 30 1 CBEF endogenous,in-man CS(=O)(=O)c1ccc(O)c(/C(O)=N/c2nnn[nH]2)c1 27634344 JKAGLYSXQOAREA-UHFFFAOYSA-N 283.269 -0.055 30 1 CBEF OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2O/C(=N\c3ccccc3)N[C@@H]12 26579832 HVHMVEURTGZSLQ-YBXAARCKSA-N 264.281 -0.625 30 1 CBEF Cc1ccc(C/N=C2/N[C@H](CO)[C@@H](O)[C@@H]2O)cc1 653861801 RKOMIOKMJOXWCI-UTUOFQBUSA-N 250.298 -0.421 30 1 CBEF C=C1C2=C(C(=O)C(C)=C(OC)C2=O)N2C[C@@H]3[C@H]([N@]3C)[C@@]12O 2356446026 VZIAQNJZWSNNKZ-PAQICSSTSA-N 288.303 -0.431 30 1 CBEF COC(=O)c1ccccc1NN=C1C(N)=NN=C1N 104002068 GMUWMTVINREFTQ-UHFFFAOYSA-N 260.257 -0.116 30 3 CBEF OC[C@@H]1O[C@@H](O/N=C/Cc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 28524713 RWJHDWKBWMZNFB-CAJSLIPJSA-N 297.307 -0.969 30 1 CBEF N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCC2)CN1 28816277 ZVPAQXJJHYPPRX-SRVKXCTJSA-N 276.340 -0.289 30 1 CBEF C[C@H]1O[C@H](Oc2ccc(CC#N)cc2)[C@H](O)[C@@H](O)[C@@H]1O 238732342 OBJREHLZEIEGDU-LNNRFACYSA-N 279.292 -0.041 30 1 CBEF CC(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)[C@@H]3O[C@@H]3[C@]3(O)CO[C@@H]2[C@]31C 2356619656 OHFYMBAVFZNQTM-ZADWXICQSA-N 296.319 -0.538 30 1 CBEF CC=C[C@H](O)[C@H](O)[C@@H]1CC2=C[C@@H](O)[C@@](C)(O)C(=O)C2=CO1 2356641167 GMZCDOTXVJKLNB-DKBOKBLXSA-N 296.319 -0.422 30 1 CBEF NC(=O)CC[C@@H](CS)CNC(=O)[C@H](N)CCC(=O)O 27096575 OSCJFPICVJQQAA-HTQZYQBOSA-N 291.373 -0.894 30 1 CBEF N#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12 27416853 PZUDKLUTQZCRLE-LQTJEWOUSA-N 293.258 -0.526 30 1 CBEF C#C[C@]1(CO)C[C@H](n2cnc3c(O)nc(=N)[nH]c32)C[C@@H]1O 1857641340 QDGFOSBZTHTUFW-BFHDXFOESA-N 289.295 -0.748 30 1 CBEF CNc1ncnc2c1ncn2[C@H](C=O)C[C@@H](C=O)CO 27546435 ZJTUXEADCJCWOV-IUCAKERBSA-N 277.284 -0.195 30 1 CBEF CC(=O)NC[C@@H]1OC[C@H](NCc2cccc(C#N)c2)[C@@H]1O 2356287271 GARWTNUFFXTHEF-KKUMJFAQSA-N 289.335 -0.088 30 1 CBEF CC(=O)O[C@@H]1C=C[C@@H]2O[C@@H]2C(=O)O[C@H](C)C[C@H]1O 2356563463 FGKZKXGAWZPSOJ-WJOQGRNVSA-N 256.254 -0.062 30 1 CBEF Nc1ncnc2c1ncn2CCCOCC(=O)NO 13860018 IEXUMNLSIREDAK-UHFFFAOYSA-N 266.261 -0.679 30 1 CBEF N#Cc1cccc(NC(=O)[C@@H]2C[C@H](O)[C@H](N)C[C@@H]2N)c1 40477082 XMSBMTAGAADXCS-XQHKEYJVSA-N 274.324 -0.078 30 1 CBEF CC(=C[C@H](C)O)C(=O)NC1=CC(=O)[C@@]2(O)CCCN12 2356784294 NYTQGZMVBWBCMT-ZANVPECISA-N 266.297 -0.362 30 1 CBEF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](/C=N/O)C[C@@H]1O 29347062 OABUYDXUXFTKHN-MFSPKXOLSA-N 264.245 -0.483 30 1 CBEF C=C1[C@H](O)[C@@]2(C(=O)N1OC)[C@H](O)[C@H](O)C=C[C@H]2C=CC 2356746168 ZZNHVMBZKXSCKD-YGEZULPYSA-N 281.308 -0.265 30 1 CBEF OC[C@@H]1O[C@@H](O/N=C/Cc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O 40764183 RWJHDWKBWMZNFB-UXJZHXPQSA-N 297.307 -0.969 30 1 CBEF CSCC[C@@H](N)C(=O)N[C@H](CS)C(=O)O 50027723 NDYNTQWSJLPEMK-PHDIDXHHSA-N 252.361 -0.434 30 1 CBEF endogenous,in-man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c1cccnc1N)N/N=C/c1cccnc1N 219192481 XBMVBLYFHBAQDQ-OKXCLTPOSA-N 297.326 -0.087 30 1 CBEF C=C1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@H]3[C@H](N3C)[C@]12OC 101195604 FEJAPZGDIFMDMP-HTKKXEBZSA-N 287.319 -0.464 30 1 CBEF C#CC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 49785874 DMUADMSWONKZSD-PPSWKLDYSA-N 275.268 -0.949 30 1 CBEF Cc1cn([C@H]2C=C[C@@](C#CCl)(CO)O2)c(=O)[nH]c1=O 33495546 PXZTYGVGVNADOM-BXKDBHETSA-N 282.683 -0.139 30 1 CBEF