smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COCc1cn(C[C@@H]2C[C@H](NCC(C)C)[C@H](O)[C@@H]2O)nn1 2356669229 RRJCQAAOYZWAEW-DEQVHRJGSA-N 298.387 -0.220 0 1 CBAF CCN(CC)C(=O)CCn1cc(F)c(=O)[nH]c1=O 1635302 MNPCCGHAGUZRRE-UHFFFAOYSA-N 257.265 -0.066 0 1 CBAF N=C(N)NCCC[C@@H](NC(=O)c1ccc(O)cc1)C(=O)O 14855856 OXFMZUXYRCDDRG-SNVBAGLBSA-N 294.311 -0.162 0 1 CBAF O=C1COC[C@@H](NC(=O)OCc2ccccc2)C(=O)N1 29045500 YEJVRMVKLDDOTG-SNVBAGLBSA-N 278.264 -0.046 0 1 CBAF CC(C)C[C@]12NC(=O)[C@@]3(O)C(=O)C[C@](C)(O[C@H]31)O2 33902600 DDXFYNDEHYHXPW-JTLRNRKASA-N 255.270 -0.306 0 1 CBAF Nc1ccn([C@H]2C=C[C@@H](CO)[C@H](CO)S2)c(=O)n1 71341084 XAENWWJDXYMIHT-OYNCUSHFSA-N 269.326 -0.404 0 1 CBAF COc1nc(=N)[nH]cc1-c1cn(COCCO)cn1 473247420 CVSSXRUFNBCRPB-UHFFFAOYSA-N 265.273 -0.272 0 1 CBAF CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 13151343 HLRQJAXOZIIORA-YTDXRRJTSA-N 281.264 -0.584 0 1 CBAF OC[C@H]1O[C@H](n2cnc3c(NO)ccnc32)C[C@@H]1O 26376427 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298.324 -0.712 0 1 CBAF Cc1nc2nc(O)nc(O)c2cc1C[C@H](N)C(N)=O 587555622 QPCGHTFRCFRYIR-ZETCQYMHSA-N 263.257 -0.900 0 1 CBAF Cn1ccnc1CNCC1(CO)C[C@H](O)[C@@H](O)C1 2356298397 AZJZUUKYYHYTPV-UWVGGRQHSA-N 255.318 -0.996 0 1 CBAF C[C@@H]1O[C@H](Oc2ccccc2CN)[C@H](O)[C@@H](O)[C@H]1O 2356403169 ATQGYQHJFMZNGI-JTUUIPCUSA-N 269.297 -0.648 0 1 CBAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1O 17418053 LLXXIZMLFMKOKI-JFWOZONXSA-N 281.272 -0.942 0 3 CBAF C[C@H]1O[C@@H](n2cnc3c(S)nc(N)nc32)[C@H](O)[C@@H]1O 1595995 VGYKVHUDAVJGDA-UUOKFMHZSA-N 283.313 -0.664 0 1 CBAF Nc1c(F)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)c1F 27098388 YMCZGRJZVSJPCW-RRKCRQDMSA-N 262.212 -0.651 0 1 CBAF C[C@@H]1CN1C[C@@H](O)C[C@@H]1C[C@@H]1COC(CO)CO 28223770 PSPWSRPCQAOTFF-FJIWHJIOSA-N 259.346 -0.553 0 1 CBAF O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@H]2CO)cc1/C=C/Cl 29482710 LOCKBQBUZNXDFM-YLTSPFDWSA-N 286.715 -0.092 0 1 CBAF O=C(O)CC[C@H](C(=O)O)[C@@H](C[C@H](O)C(=O)O)C(=O)O 59066993 DFXLVZGBDKPTEZ-JKUQZMGJSA-N 278.213 -0.912 0 1 CBAF in-vitro C[C@@H]1C(=O)C[C@]23CC(=O)OC[C@]1(C)[C@@]2(O)[C@@H](O)C[C@]3(C)O 101667657 XQYONIHCFMDHHO-RAEPBPDWSA-N 298.335 -0.218 0 1 CBAF NC1=NC=N[C@H]2C1=C1CCCN1[C@]2(O)N1CCOCC1 103168215 WERJHCQXNVWUEW-WCQYABFASA-N 277.328 -0.904 0 1 CBAF CNS(=O)(=O)NCc1nc2ccc(C)nc2[nH]1 586943027 MDRTYSMYUUINCV-UHFFFAOYSA-N 255.303 -0.180 0 1 CBAF O=C(NC[C@@H]1OC[C@H](NCC2CC2)[C@@H]1O)C1CC1 2356367651 HABWPBOATOIVIK-SRVKXCTJSA-N 254.330 -0.360 0 1 CBAF CC(=O)OC[C@H](COP(=O)(O)O)OC(C)=O 2012449 GYIRJTRGVDOQDH-SSDOTTSWSA-N 256.147 -0.410 0 1 CBAF in-vitro CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NO)[C@H]2SC1 40955683 LINVPQUOFLSWBV-HZGVNTEJSA-N 288.281 -0.849 0 1 CBAF C[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)O)C(SCCN)=C[C@H]12 27711367 DZZINIRDDHWAGH-SQEXRHODSA-N 272.326 -0.763 0 1 CBAF CCc1conc1-c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]1 72106799 ZIGOZRPJKIQYFW-FBIMIBRVSA-N 283.284 -0.625 0 1 CBAF OC[C@H]1O[C@@H](C2=CC3=C(O)N=C(O)C3=C2)[C@H](O)[C@H]1O 238767432 ZEJUTGUXYIRRIK-RGOKHQFPSA-N 267.237 -0.926 0 1 CBAF N[C@@]1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)CCOC1 587248279 LIESJASLSWGHMD-NSHDSACASA-N 282.325 -0.215 0 1 CBAF O[C@H]1[C@H](c2cn(Cc3ccccc3)nn2)NC[C@H]1O 1857638811 ZRWUNHQMAPJHOU-FRRDWIJNSA-N 260.297 -0.308 0 1 CBAF CSc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 13597424 AQBXLSVGUYASIQ-BDNRQGISSA-N 298.324 -0.840 0 3 CBAF Cc1cn([C@H]2C=C[C@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O 27523532 MLXJMXIPJFZZQG-HTQZYQBOSA-N 288.196 -0.524 0 1 CBAF CN(C)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])OCC3 101635080 YAYCBFBDOVMPNY-UHFFFAOYSA-N 291.311 -0.590 0 1 CBAF CCN[C@@H]1C[C@@H](n2cc(C)c(O)nc2=O)O[C@H]1CO 299814405 GGSDBHVRVRCVOZ-UTLUCORTSA-N 269.301 -0.485 0 1 CBAF CCN1C(=O)[C@](O)(Cc2nn[nH]n2)c2ccccc21 653747695 OMUKFQYDTPMOOF-LBPRGKRZSA-N 259.269 -0.004 0 1 CBAF OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 13545471 MLRIJUWUQTVDQE-DHGKCCLASA-N 284.308 -0.954 0 1 CBAF CN[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 26566913 SOCTVYAXFRHESL-ZCFIWIBFSA-N 296.395 -0.167 0 1 CBAF C[C@]1(Cn2ccnn2)[C@H](C(=O)O)[C@@H]2C(=O)C[C@@H]2S1(=O)=O 29234607 AVPVJZPIBNHZQN-DKIAZLNASA-N 299.308 -0.876 0 1 CBAF Nc1ncc(Cl)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O 95598046 MCHUQZDREPVPBX-OFLNYADTSA-N 284.703 -0.306 0 1 CBAF Cc1ccn2c1C(=O)N[C@H]1[C@@H]3NC(=O)N(C)[C@]3(O)C[C@H]12 653735915 BDZFIZSFOALSGI-QKBQYUARSA-N 276.296 -0.434 0 1 CBAF COC(=O)C[C@@H]1CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O1 199225582 RMYGXIUNIVIUMW-HBNTYKKESA-N 288.344 -0.864 0 3 CBAF O=C(O)[C@@H]1C[C@H](CCCP(=O)(O)O)N=CN1 26254988 SDNNGLVVCRGRFG-BQBZGAKWSA-N 250.191 -0.212 0 1 CBAF CC[C@H](C)C(=O)N[C@H](COS(=O)(=O)O)C(=O)O 26576546 XQOJNSODRRCICL-NTSWFWBYSA-N 269.275 -0.579 0 1 CBAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(F)nc21 28458191 DNJVIYGDUQKEIT-NBYAQTDISA-N 298.274 -0.846 0 1 CBAF CSCC(CO)(CO)NCc1c[nH]c2c(=O)[nH]cnc12 117613351 MZTXOEPNHJMRKL-UHFFFAOYSA-N 298.368 -0.573 0 1 CBAF Nc1nccn1Cc1[nH]c(=O)[nH]c(=O)c1Br 13492934 XUBIFQIUVKXXLR-UHFFFAOYSA-N 286.089 -0.347 0 1 CBAF Cc1cn2c(O)c3c(nc2n1)[n+](COCCO)cn3C 28765428 CYOYUUNJZWQANX-UHFFFAOYSA-O 278.292 -0.511 0 1 CBAF Nc1nc(S)c2ncn([C@H]3C[C@H](CO)[C@@H](CO)O3)c2n1 33753931 JFXDHZJSWZPYOX-FSDSQADBSA-N 297.340 -0.415 0 1 CBAF CCCc1cc(=O)[nH]c(=O)n1[C@H]1O[C@H](C)[C@@H](O)[C@H]1O 48999241 WIJWKYKWSFQVCQ-JBRWXDEYSA-N 270.285 -0.872 0 1 CBAF O=C1N=c2ccc(NC(=O)CN3CCOCC3)cc2=N1 214563284 HUSUPHKGTHFYJG-UHFFFAOYSA-N 274.280 -0.670 0 1 CBAF NC[C@H](N)CCCCNC(=O)CCn1cccc(O)c1=O 1772585121 ZJMDVKSMRKIHDY-LLVKDONJSA-N 296.371 -0.484 0 1 CBAF CCC(CC)C(=O)N[C@H](Cn1ccc(O)nc1=O)C(=O)O 2356313450 ZKIGFBJWRQGNMC-SECBINFHSA-N 297.311 -0.046 0 1 CBAF OC[C@H]1O[C@H](n2ncc3c(Cl)ccnc32)[C@@H](O)[C@@H]1O 17040751 SYIYKWGUQYQUGA-REIXXSIJSA-N 285.687 -0.304 0 1 CBAF Cc1ccc2[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc2c1 38378584 XIJZORUYQZBFJK-UJPOAAIJSA-N 294.307 -0.614 0 1 CBAF in-vivo O=C(c1ccccc1)c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]1 40822945 DAYXWTSHQYNLLQ-RAIGVLPGSA-N 292.291 -0.612 0 1 CBAF Cc1cn2c(O)c3c(nc2n1)N(COC(CO)CO)CN3 100872498 KDSZZXDFRPUIGD-UHFFFAOYSA-N 295.299 -0.740 0 1 CBAF CC(C)NC(=O)c1cn(C)nc1OS(=O)(=O)N(C)C 103172237 XXYBPTSIRGYXCJ-UHFFFAOYSA-N 290.345 -0.257 0 1 CBAF COc1cc2c3c(c1)O[C@H](C[C@H](O)[C@H](O)CO)[C@@H](C2)C3=O 587455083 ILMKKQMXSXHTAG-WRWGMCAJSA-N 294.303 -0.085 0 1 CBAF Nc1cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cn1 587970302 FJAKPOSRAMYTBI-WHUPJOBBSA-N 262.225 0.039 0 1 CBAF CC(C)[C@H](N)C(=O)N[C@H](CC[S@@](C)=O)C(=O)O 2356709536 IWVIMZWOKNCJOY-QTDQWHRXSA-N 264.347 -0.692 0 1 CBAF Nc1ncnc2c1ncn2CCCOCP(=O)(O)O 3626692 BKLZHVCAEBYXHN-UHFFFAOYSA-N 287.216 -0.050 0 1 CBAF O=S(=O)(O)Oc1ccc([C@@H](O)CO)cc1O 12495162 MFYFKAXYRXODPL-ZETCQYMHSA-N 250.228 -0.401 0 1 CBAF endogenous,in-man C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCO)S[C@H]12 34022788 OBLHWGCICIZCIB-GLDDHUGJSA-N 291.350 -0.122 0 1 CBAF O=C1OC(c2ccccc2)=N/C1=C/N[C@@H](CO)C(=O)O 34172358 DJIOVTJKTQFGFP-ZKXNXJMVSA-N 276.248 -0.134 0 1 CBAF CCNC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C 36351285 GCYDGJRKTRAQRC-FBIMIBRVSA-N 254.286 -0.296 0 1 CBAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)[C@@H]2C)c(=O)[nH]c1=O 105498774 APXGKXVNVNIUMW-QEYWKRMJSA-N 254.286 -0.605 0 1 CBAF COC(=O)c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2n1 586893180 WOEORNCIALVLIU-HTQZYQBOSA-N 267.241 -0.869 0 1 CBAF CNS(=O)(=O)N1CCC(c2nc3cnncc3[nH]2)CC1 586956144 WNZBAUBDSCGYJB-UHFFFAOYSA-N 296.356 -0.004 0 1 CBAF COC(=O)CC[C@H](N)c1nc2c(N)ncnc2[nH]1 587258886 FYAQFZNVSUJDSJ-YFKPBYRVSA-N 250.262 -0.112 0 1 CBAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2N)n1 2356288422 DDGYFEPGAUYQDU-LOWDOPEQSA-N 281.356 -0.475 0 1 CBAF Cc1cccc(C)c1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356635071 UGWQJQZMUQXIIO-XIPIEWHMSA-N 298.291 -0.426 0 1 CBAF C[C@H](NC(=O)[C@@H](N)CC(=O)O)NC(=O)N(C)C(C)(C)C 1643527 ACQJWVPNGVNRCD-SFYZADRCSA-N 288.348 -0.310 0 1 CBAF endogenous,in-man CN(C)C(=O)NCCNC[C@@H](O)COc1ccc(O)cc1 26973041 FHCGCMDVQDJPSO-GFCCVEGCSA-N 297.355 -0.007 0 1 CBAF Nc1nc(F)c2ncn(/C=C3\CC3(CO)CO)c2n1 27648738 HZCOCXVXPHTSQM-QHHAFSJGSA-N 265.248 -0.237 0 1 CBAF COc1ccnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 28087795 RHPGRKWDFLPLHC-DNRKLUKYSA-N 281.268 -0.949 0 1 CBAF C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(N)nc21 82149111 ARKSPDBFTXKZHC-NBYAQTDISA-N 297.290 -0.426 0 1 CBAF COCCOCN1c2ncnc(N)c2[C@@H](C(N)=S)[C@@H]1N 140107508 CDRXDPUFXFBDSH-VXNVDRBHSA-N 298.372 -0.846 0 1 CBAF COC(=O)c1ccnc2[nH]c([C@@H](O)[C@@H](O)C(=O)O)nc12 586893001 UFBCWWZADNBVDO-NKWVEPMBSA-N 281.224 -0.777 0 1 CBAF CN(Cc1ccncc1)C(=O)[C@@H](N)CCCNC(=N)N 1857643429 XWIGSORMPTXVCT-NSHDSACASA-N 278.360 -0.369 0 1 CBAF O=C(NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)C1CC1 2356287627 MYINRFGPXSFQFB-AGIUHOORSA-N 284.356 -0.591 0 1 CBAF CCNCCCNCC[C@H](N)CNCCCNCC 22933610 JHKFBFYCWKXNIG-AWEZNQCLSA-N 273.469 -0.118 0 1 CBAF NS(=O)(=O)c1cc2c(s1)[C@@H](O)CC[S@]2=O 27657170 XEROSHXMTSNDBW-QNAWMNDKSA-N 267.353 -0.060 0 1 CBAF CN(C)C(=O)c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1 586890728 OQPQDTDFLSNRDV-MNOVXSKESA-N 279.296 -0.349 0 1 CBAF CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@H]1F 1857565960 VCQOBZFBBCCJRO-LUTUWXHWSA-N 297.290 -0.909 0 1 CBAF CNS(=O)(=O)NNS(=O)(=O)c1ccc(C)cc1 1625012 PCYMMWQSEQUTEK-UHFFFAOYSA-N 279.343 -0.758 0 1 CBAF OC[C@@H]1O[C@@H](n2cnc3c(NO)ccnc32)C[C@@H]1O 26376423 BCFAFTDKZDGITI-XHNCKOQMSA-N 266.257 -0.127 0 1 CBAF NCCSC1=C(C(=O)O)N2C(=O)[C@H](CO)[C@@H]2S1 26566482 BTIBWMKNOQDTJQ-FFWSUHOLSA-N 276.339 -0.544 0 1 CBAF Cc1nc2c(nc1C)N(CCN(C)C)S(=O)(=O)N=C2N 27311344 SADWNTQDRFOWQJ-UHFFFAOYSA-N 298.372 -0.575 0 1 CBAF Nc1nc(O)c2[nH]cc(CN3C[C@@H](O)[C@@H](CO)C3)c2n1 27618171 GSPTUGDLYPMLCQ-HTQZYQBOSA-N 279.300 -0.969 0 1 CBAF CN(CCCSCC[C@H](N)C(=O)O)CC(=O)O 40834673 DIGWQBVKOXBBOW-QMMMGPOBSA-N 264.347 -0.072 0 1 CBAF CN(CCCSCC[C@@H](N)C(=O)O)CC(=O)O 40834675 DIGWQBVKOXBBOW-MRVPVSSYSA-N 264.347 -0.072 0 1 CBAF CC(=O)O[C@@H](c1nc2c(O)nc(=N)[nH]c2nc1O)[C@@H](C)O 2356550931 OGOTXZASJRIIST-WVBDSBKLSA-N 295.255 -0.771 0 1 CBAF C[C@@H]1O[C@H](Oc2ccccc2C(=O)O)[C@H](O)[C@@H](O)[C@H]1O 2356775380 MHABOBIFNVEQBA-GKRFPOKBSA-N 284.264 -0.409 0 1 CBAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@H](CCN2C)N1C 2356840707 MTOHAWQAVLKJST-JFGNBEQYSA-N 269.345 -0.558 0 1 CBAF C[C@@H](NC(=O)[C@H](N)CC(=O)O)NC(=O)N(C)C(C)(C)C 1643524 ACQJWVPNGVNRCD-JGVFFNPUSA-N 288.348 -0.310 0 1 CBAF endogenous,in-man Nc1nc(Cl)c2nnn([C@H]3C[C@@H](CO)[C@H](O)C3)c2n1 5045531 AAPYTIHMITVQNC-HCWXCVPCSA-N 284.707 -0.239 0 1 CBAF Nc1nc(Cl)nc2c1ncn2[C@H]1CO[C@@H](CO)O1 6585592 PIGAIMDIRINNKI-RFZPGFLSSA-N 271.664 -0.074 0 1 CBAF O=C1NC(=O)N([C@@H]2C[C@H](O)[C@H](CO)S2)[C@@H]2CCC[C@H]12 27873927 ADNGWVCBPOHGLJ-SVSWQMSJSA-N 286.353 -0.108 0 1 CBAF CS(=O)(=O)Nn1c(=O)[nH]c2ccccc2c1=O 71341195 HZZYYURASQXZLM-UHFFFAOYSA-N 255.255 -0.807 0 1 CBAF NCC(=O)CNCCCCCCCCNCC(=O)CN 95544024 ICMQTAPLFUCQNJ-UHFFFAOYSA-N 286.420 -0.438 0 1 CBAF CN(C)Cc1cn(CC[C@@H]2CC[C@H](N)[C@H](CO)O2)nn1 95600408 RSSFQYFOHBQLRO-AVGNSLFASA-N 283.376 -0.403 0 1 CBAF CN(C)S(=O)(=O)CCc1nc2c[nH]c(=N)[nH]c-2n1 586932064 USSHLAWBXQFYIX-UHFFFAOYSA-N 270.318 -0.849 0 1 CBAF COc1cc2c3c(c1)O[C@@](CO)([C@H](O)CO)[C@@H](C2)C3=O 587451262 QVFIQYICJNZPNX-DRCTWCGVSA-N 280.276 -0.473 0 1 CBAF O=S1(=O)CCc2cc3c(O)nc(O)nc3nc2C1 587563016 OSOYMKRKEFJOBL-UHFFFAOYSA-N 267.266 -0.093 0 1 CBAF CC(=O)N[C@@H](CS[C@@H]1C=CC[S@@]1=O)C(=O)O 5160367 DUJCEJZUATXZLC-DBQHQPDYSA-N 263.340 -0.047 0 1 CBAF O[C@@H]1[C@@H](C(F)F)C[C@@H]2OC(N3CCC3)=N[C@@H]2[C@H]1O 148942651 QJFQYHRFLMYZOZ-OAHBRNHXSA-N 262.256 -0.178 0 1 CBAF Cc1ccc(C)c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356384519 UCVRYYALJPZMMN-JLDUMIBSSA-N 298.291 -0.426 0 1 CBAF CN1C[C@H]2COCCN2C2(C1)CN(C(=O)CCC(=O)O)C2 2356625793 ZVHUVUVHEKNMJA-NSHDSACASA-N 297.355 -0.922 0 1 CBAF CC1(C)O[C@@H]2[C@@H](CCN3[C@@H]2[C@H](O)COS3(=O)=O)O1 36383233 OLIVZDQVMAZFHY-FNCVBFRFSA-N 279.314 -0.783 0 3 CBAF C[C@@H](O)[C@H](N)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100388213 GDUDUWGYZVHEIT-XRGYYRRGSA-N 256.262 -0.938 0 1 CBAF endogenous,in-vitro O=C(NCCO)c1[nH]c(-c2cccs2)nc(=O)c1O 473090589 WOXDJSYJQCOUFI-UHFFFAOYSA-N 281.293 -0.074 0 1 CBAF OC[C@H](O)[C@H](O)c1nc2nc(Br)c[nH]c-2n1 586884715 AIIWUSJSIJTGFM-UCORVYFPSA-N 289.089 -0.546 0 1 CBAF OCCc1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1 586892153 TXOOBGMSADGWEQ-GHMZBOCLSA-N 252.270 -0.516 0 1 CBAF CN(C)[C@H](CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(=O)O 13532342 GFBGZDGVFNNXRE-DTWKUNHWSA-N 284.316 -0.689 0 1 CBAF in-vitro C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3CCCO[C@H]3[C@H]12 26575942 GJBZNMSEAIFZFM-MCOJJJQWSA-N 253.254 -0.275 0 1 CBAF CCOc1c(N2CCN(C)CC2)cnn(C)c1=O 169336456 OPPKYJQGROYYRM-UHFFFAOYSA-N 252.318 -0.069 0 1 CBAF C[C@@H]1O[C@H](Oc2ccccc2CN)[C@H](O)[C@@H](O)[C@@H]1O 2356403170 ATQGYQHJFMZNGI-RDVVHMHSSA-N 269.297 -0.648 0 1 CBAF COc1cccc(C=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](C)O)c1CO 2356689064 XAUKEFNFVZJJRQ-JYBASQMISA-N 298.335 -0.336 0 1 CBAF Nc1ncnc2c1ncn2CCCNCC(=O)O 13860027 YARFQLOUFZKTFE-UHFFFAOYSA-N 250.262 -0.527 0 1 CBAF OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@@H]1O 16051659 VXYWGTFRKRQDQI-DVYMNCLGSA-N 297.332 -0.189 0 1 CBAF in-vitro O=C(O[C@H]1[C@H](O)[C@H]2CC(=O)[C@]1(O)CO2)c1ccccc1 238747557 IOBUGGJXFORZQJ-SGESHTKJSA-N 278.260 -0.324 0 1 CBAF CC[C@H](C)[C@]12NC(=O)[C@@]3(O)C(=O)C[C@@](C)(O[C@H]31)O2 2356783262 KZYRZXGZPHCPCN-RCAUPEQUSA-N 255.270 -0.306 0 1 CBAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC(=O)N1CCNCC1 28820200 RSXDLAUAVKLTQA-UTINFBMNSA-N 297.311 -0.994 0 1 CBAF N[C@@H](CC[P@@](=O)(O)[C@H](O)[C@H]1C[C@H]1C(=O)O)C(=O)O 49067367 USNBSHFADZZDCH-OLHMAJIHSA-N 281.201 -0.902 0 1 CBAF N[C@@H](CC[P@](=O)(O)C[C@H](CC(=O)O)C(=O)O)C(=O)O 49072730 PGKLRXONCFHSCZ-WDSKDSINSA-N 297.200 -0.766 0 1 CBAF Nc1cc2ncn(CCOCP(=O)(O)O)c2c(=O)[nH]1 96901778 FXMLFSBKBVSZSR-UHFFFAOYSA-N 288.200 -0.541 0 1 CBAF CON(O)CC(=O)N[C@H](C(C)C)[C@H](O)[C@@H](C)C(=O)O 2356826822 HKPHGDQMSRAGFB-SZEHBUNVSA-N 278.305 -0.539 0 1 CBAF COC(=O)CN(CCn1cnc2c(N)ncnc21)C(C)=O 13860030 VBBFYBWCABGVIK-UHFFFAOYSA-N 292.299 -0.570 0 1 CBAF COC(=O)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O 28469979 SITVZVCSOXJWFV-WDEREUQCSA-N 276.292 -0.225 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1C[C@H](F)[C@@H](O)[C@H]1O 29056579 AHYAHCRLJXRKDN-LAHCRNKXSA-N 253.237 -0.587 0 1 CBAF O=c1[nH]cnc2c(CNCP(=O)(O)O)c[nH]c12 96282371 RRXLVNVSBULWTH-UHFFFAOYSA-N 258.174 -0.524 0 1 CBAF CO[C@]1(CO)O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1F 253673134 PKNGRZBEFFETFH-VHSKPIJISA-N 274.248 -0.151 0 1 CBAF CNc1ccc(C(=O)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1 2356399250 QTQDEWDRPTZMDX-MHNSJMSVSA-N 297.307 -0.287 0 1 CBAF O=C1C[C@H](c2ccc(O)cc2)[C@H](C(=O)[C@@H](O)[C@H](O)CO)O1 2356421305 FNYSYUWLJLNNLT-KOXOONSLSA-N 296.275 -0.926 0 1 CBAF COC[C@@H]1C[C@H](NC(=O)NC(C)(C)C)[C@@H](O)[C@H]1O 2356634260 BIWKRLBKLNZPON-AATLWQCWSA-N 260.334 -0.159 0 1 CBAF N[C@H](CCCCN1C(=O)CC[C@@H]1C(=O)O)C(=O)O 14684304 KZGLERZNBKMMPP-HTQZYQBOSA-N 258.274 -0.356 0 1 CBAF endogenous,in-man CN(C)CCN(C)C(=O)c1nc(Cl)c(N)nc1N 73387203 GQXRSUZPNHGJCV-UHFFFAOYSA-N 272.740 -0.072 0 1 CBAF CC[C@H](C)[C@@H](N)C(=O)NC(=O)CC[C@@H](N)C(=O)O 100771149 PFUZINYUQIJPNG-LKEWCRSYSA-N 259.306 -0.805 0 1 CBAF endogenous,in-vitro NS(=O)(=O)NC[C@H]1COc2cc(F)ccc2O1 103245609 VVGPJZMGSNMHTC-ZETCQYMHSA-N 262.262 -0.241 0 1 CBAF O=C1O[C@H]([C@](O)(Br)CO)C(O)=C1O 200283856 FDEGTWBYHPZVJU-NJGYIYPDSA-N 255.020 -0.685 0 1 CBAF C[C@@H]1C[N@]1C[C@H](O)C[C@@H]1C[C@@H]1COC(CO)CO 1857534120 PSPWSRPCQAOTFF-CYRBOEJBSA-N 259.346 -0.553 0 1 CBAF O=C1N=c2ccccc2=C2N=NNN2[C@H]1N1CCCC1 199243067 PYYCQSVNDFCLGY-CYBMUJFWSA-N 270.296 -0.479 0 3 CBAF NC(=S)CCNC(=O)c1c[nH]c2nc(N)[nH]c(=O)c12 28002065 QBJOHLYJTNJSQR-UHFFFAOYSA-N 280.313 -0.761 0 1 CBAF CC[C@@H](CS(=O)(=O)CC[C@H](N)C(=O)O)C(=O)O 29225055 XYMLBPTWMWTSFJ-BQBZGAKWSA-N 267.303 -0.686 0 1 CBAF C[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 199112345 LLURZZQATGMQGS-PRWUWJOZSA-N 298.291 -0.344 0 1 CBAF C[C@H]1C[C@H](O)[C@@]23OC[C@]2(C)[C@](C)(O)[C@@]2(O)CC(=O)O[C@]13C2 238767790 KKPUOWLVOIVERK-LYTXDNCSSA-N 298.335 -0.266 0 1 CBAF COC(=O)c1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2n1 586893184 WOEORNCIALVLIU-YUMQZZPRSA-N 267.241 -0.869 0 1 CBAF CNS(=O)(=O)N1CCC(c2nc3cncnc3[nH]2)CC1 586955706 LLRAVOGFAVMFCW-UHFFFAOYSA-N 296.356 -0.004 0 1 CBAF NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1F 1635108 WFIWSSAPYXABIA-BAJZRUMYSA-N 268.252 -0.270 0 1 CBAF N=C(N)NNS(=O)(=O)c1cccc(C(=O)O)c1 13808160 SJYPKVWECPNPCH-UHFFFAOYSA-N 258.259 -0.939 0 1 CBAF Nc1ncnc2c([C@H]3C[C@@H](O)[C@@H](CO)O3)n[nH]c12 16953429 OHPIJEVWOFSAIQ-HSUXUTPPSA-N 251.246 -0.882 0 1 CBAF Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@](F)(CO)C2)c(=O)[nH]1 26576298 ITFGXVITVVRUTQ-CPZGKSPBSA-N 283.263 -0.902 0 1 CBAF O=P(O)(O)C(O)(C[C@@H]1CCCNC1)P(=O)(O)O 40829300 QEICZTZQRCHYHZ-LURJTMIESA-N 289.161 -0.622 0 1 CBAF OC[C@H]1O[C@H](OCC2CCCCC2)[C@@H](O)[C@@H](O)[C@@H]1O 66123788 CXOBIAQSZOENTL-BNDIWNMDSA-N 276.329 -0.617 0 1 CBAF CC(C)NC(=O)N[C@H]1CC[C@H](CCN)O[C@@H]1CO 95677474 RKCCKXKETMZMSY-OUAUKWLOSA-N 259.350 -0.049 0 1 CBAF NCCOCCOCCc1nc2c(O)ncnc2[nH]1 587245989 IZFYMMVOEGYEIT-UHFFFAOYSA-N 267.289 -0.407 0 1 CBAF C[C@@H]1C[C@H](O)[C@]23OC[C@@]2(C)[C@](C)(O)[C@@]2(O)CC(=O)O[C@@]13C2 2356379887 KKPUOWLVOIVERK-UBTIPYQWSA-N 298.335 -0.266 0 1 CBAF O=C(O)C1=N[C@H]2NC(c3ccccc3)=CC(=O)N2N1 2497542 GQWHVCDOAHLJET-GFCCVEGCSA-N 258.237 -0.256 0 1 CBAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](N)CCC[C@@H]3[C@H]12 3795303 SHCWLFJWCASRMF-WASRKXDBSA-N 266.297 -0.326 0 1 CBAF Cc1cn([C@@H]2CO[C@H](CO[P@@H](=O)O)O2)c(=O)[nH]c1=O 29473628 CKSMRQXIDNMMCS-BQBZGAKWSA-N 292.184 -0.885 0 1 CBAF CCC[C@H](C)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356398090 VVWFRHOWJTXLIF-AXRLLLBRSA-N 264.274 -0.916 0 1 CBAF CC[C@H](C)C(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356728042 XGUOFQJGBKLFKO-YZVZMWDSSA-N 279.358 -0.457 0 1 CBAF O=c1nc(NO)c(Cl)cn1[C@H]1C[C@H](O)[C@H](CCO)O1 27524229 AJJOPVWRSMUEBL-BIIVOSGPSA-N 291.691 -0.271 0 1 CBAF N[C@@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 34290103 LZLREEUGSYITMX-CMPLNLGQSA-N 291.307 -0.401 0 1 CBAF endogenous,in-man Cc1cn([C@H]2C=CC(CO)(CO)S2)c(=O)[nH]c1=O 35080402 FEQUSEZNELTYSA-MRVPVSSYSA-N 270.310 -0.630 0 1 CBAF 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293.301 -0.905 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/F)[C@H](O)[C@@H]1O 28636638 BQFMFVMXUGTLFQ-IYCIRAHSSA-N 281.247 -0.489 0 1 CBAF Nc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)csc12 64540901 JEWFYHMAOAFLDP-KHQFGBGNSA-N 296.352 -0.828 0 1 CBAF N[C@H](Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)=C(O)O 69486985 AYZYTLVZFIIVAO-SECBINFHSA-N 292.299 -0.353 0 1 CBAF endogenous,in-vitro N=C(N)NCCCc1nc(C(=O)S)c(O)nc1O 98208997 PSYKANVHSUDXBZ-UHFFFAOYSA-N 271.302 -0.627 0 1 CBAF in-vitro CSCCC(NC(=O)[C@H](N)[C@H](C)O)=C(O)O 100388302 MPGSNAIVKCKPNO-CAHLUQPWSA-N 250.320 -0.151 0 1 CBAF endogenous,in-vitro C[C@H](O)[C@@H]1OC(=O)[C@@H]2[C@@H]3CC(=O)O[C@H](C)[C@H]3O[C@@H]12 2356646134 QWKPTJJZSKGASL-DUNLFLLMSA-N 256.254 -0.372 0 1 CBAF C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cn1)C(=O)O 13220804 JMPPBIHLLDHZDB-MUWHJKNJSA-N 253.258 -0.754 0 1 CBAF O=C(NS(=O)(=O)O)NS(=O)(=O)c1ccc(F)cc1 13528935 QGSSQLNPFKBDSC-UHFFFAOYSA-N 298.273 -0.384 0 1 CBAF Cc1cn([C@@H]2C[C@H]3C[C@H](C)OC[C@]3(CO)O2)c(=O)[nH]c1=O 29480683 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14977911 YYJBQFBSERVXHQ-UHFFFAOYSA-N 264.285 -0.550 0 1 CBAF N[C@H](CCC(=O)NC1(C(=O)O)CCCC1)C(=O)O 25971689 BLTDPYNTRGYWEV-SSDOTTSWSA-N 258.274 -0.308 0 1 CBAF O=Cc1ccc2n1C[C@]1(CC2)O[C@@H](O)[C@@H](CO)O1 2356778467 VURMDEXCMCXPEE-UTUOFQBUSA-N 253.254 -0.331 0 1 CBAF CC1CCN(C(=O)C[C@@H]2O[C@H](CN)[C@@H](O)[C@@H]2O)CC1 2356876263 ZIXRZWRMHVWZKL-XKAARJIMSA-N 272.345 -0.917 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1C=C(CF)[C@@H](O)[C@H]1O 3782812 FPAUKXWAAUTFQU-VDAHYXPESA-N 265.248 -0.419 0 1 CBAF C[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)NC1CCCC1 26571732 DLBLFBVFAWXGLQ-IONNQARKSA-N 271.317 -0.648 0 1 CBAF NC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 36519832 QXDQIONFEUSGQV-UWVGGRQHSA-N 251.286 -0.916 0 1 CBAF C[C@@H](NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](O)c1ccccc1 40414490 RECJMIAQWAJIBM-WYWSWGBSSA-N 297.351 -0.820 0 1 CBAF NC(=O)CC(NC(=O)[C@@H](N)Cc1ccccc1)=C(O)O 69487629 FLUAWRYTSBJEQO-VIFPVBQESA-N 279.296 -0.167 0 1 CBAF endogenous,in-vitro COC(=O)C1=NNC(C(=O)OC)=C2COCOC[C@@H]12 3905073 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Cc1cccc(C)c1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356635068 UGWQJQZMUQXIIO-BJBJZMEOSA-N 298.291 -0.426 0 1 CBAF C[C@@H](COC(=O)[C@@H]1C[C@H]1C)NC(=O)[C@H](N)CC(=O)O 27654178 PLDNJENXPXIAMU-BZNPZCIMSA-N 272.301 -0.508 0 1 CBAF CC[C@H]1Cn2c(c(NC(=O)CN)c(=O)n(C(C)C)c2=O)N1 82208329 AGGBNCXDYOGGCG-QMMMGPOBSA-N 295.343 -0.308 0 1 CBAF CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cc(CO)nn3)[C@@H]2O1 1857557823 OZFVRSOLYSTRNF-ZYUZMQFOSA-N 271.273 -0.820 0 1 CBAF N[C@@H]1CO[C@@H](CNC(=O)c2ccc(F)cc2)[C@@H]1O 2356294065 FDPRGBDPIJLPIW-OUAUKWLOSA-N 254.261 -0.358 0 1 CBAF Cc1nc2cnc(N3CCOCC3)nc2n(C)c1=O 4238706 LGMCREIRQVUDBX-UHFFFAOYSA-N 261.285 -0.131 0 1 CBAF CCOCn1c(N)c(C(N)=O)c2c(N)ncnc21 5844913 XSIVWMZRTYXSLI-UHFFFAOYSA-N 250.262 -0.311 0 1 CBAF O=C(O)C[C@H](CC(=O)CP(=O)(O)O)C(=O)O 13514648 BEGDHOVXXUUQOB-BYPYZUCNSA-N 254.131 -0.701 0 1 CBAF CNC(=O)[C@H](CO)NC(=O)Nc1nnc(S)s1 13796944 LONXPMRZFFZWDV-VKHMYHEASA-N 277.331 -0.945 0 1 CBAF CC(C)CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 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1 CBAF CO[C@H]1OC[C@H](NC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 105150715 ZLVZLOLSENVJJX-BJDJZHNGSA-N 289.284 -0.643 0 1 CBAF CN1C(=O)C(C(=O)Nc2ccc(O)cc2)C(=O)N(C)C1=O 138743178 HFEMQTQDKJNALP-UHFFFAOYSA-N 291.263 -0.003 0 1 CBAF COC(=O)c1ccnc2[nH]c([C@H](O)[C@@H](O)CO)nc12 586889378 KYLMIOZNMCBHHB-POYBYMJQSA-N 267.241 -0.869 0 1 CBAF N=C(N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653850817 JZMYLWSSPDELRU-QMMMGPOBSA-N 250.258 -0.736 0 1 CBAF C[C@@H]1C(=O)O[C@@H]2C[C@](C)(O)C3=C([C@H](O)[C@H]12)[C@@](C)(O)C[C@@H]3O 2356320482 KPMMVPOZLIRRSX-UOMHXRRTSA-N 298.335 -0.508 0 1 CBAF CCC=CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356328351 TTXIMEBZVOGTTI-FHUSYTEZSA-N 274.313 -0.675 0 1 CBAF Nc1nc(Cl)c2ncn([C@@H]3C[C@H](CO)[C@H](O)[C@H]3O)c2n1 33815362 YPNCGBSKCXEJKT-KYNKHSRBSA-N 299.718 -0.663 0 1 CBAF CCOc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F 38689556 OTWGTLSBQTZYQK-GRIPGOBMSA-N 298.274 -0.186 0 1 CBAF CCOC(=O)[C@H]1C(=O)NC(N)=N[C@@H]1c1ccco1 169353610 PFDGGZYSMINQNK-HTQZYQBOSA-N 251.242 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CCCSC[C@@H](N)[C@@H](O)C(=O)N[C@@H](C)C(=O)OCC 27996727 RAVLHDSYABMMEL-IVZWLZJFSA-N 292.401 -0.114 0 1 CBAF NC(=O)CC(NC(=O)[C@H](N)Cc1ccccc1)=C(O)O 69487625 FLUAWRYTSBJEQO-SECBINFHSA-N 279.296 -0.167 0 1 CBAF endogenous,in-vitro N[C@]1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)CCOC1 587248587 UPMAHHDFWFANMF-LLVKDONJSA-N 282.325 -0.215 0 1 CBAF O=c1oc2ccccc2cc1N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 653808732 FHKVUBAEUBGPAQ-FTYKPCCVSA-N 293.275 -0.356 0 1 CBAF O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NC1CCOCC1 2356295683 IJHJKFRJPVWXEW-HTOAHKCRSA-N 295.339 -0.323 0 1 CBAF C[C@]12C=C[C@H](O)[C@]1(CO)[C@@H]1C[C@](C)(CO)[C@]1(O)[C@H](O)C2 2356718722 FFTWNBUZGPVTOT-FZRFGMMVSA-N 284.352 -0.584 0 1 CBAF CN(C)[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(N)=O 1643040 NEVJDESVKGOUIA-WDEREUQCSA-N 279.344 -0.641 0 1 CBAF Nc1nc2c(ncn2CO[C@H](CO)CF)c(=O)[nH]1 3600452 NNQXQVNIWUIGQN-YFKPBYRVSA-N 257.225 -0.994 0 1 CBAF O=C(O)[C@@H]1Cc2ccc(P(=O)(O)O)cc2CN1 13650456 WZLVNOVFKOPXTE-VIFPVBQESA-N 257.182 -0.412 0 1 CBAF 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LAUQFLXCTPBBKQ-DTWKUNHWSA-N 290.239 -0.983 0 1 CBAF N[C@H](C(=O)O)[C@@H](C(=O)O)n1cc(-c2ccccc2)nn1 1772581695 GALLGTZZKWPHQR-UWVGGRQHSA-N 276.252 -0.017 0 1 CBAF COc1ccc(CCN[C@@H]2[C@H]3OC[C@@H](O3)[C@@H](N)[C@H]2O)cc1 2356459286 GRABZCAKEMPKJZ-QMIVOQANSA-N 294.351 -0.361 0 1 CBAF O=c1[nH]c(N2CCC(CO)CC2)c(Cl)c(=O)[nH]1 14972699 DGTJZZFYKQPCLE-UHFFFAOYSA-N 259.693 -0.075 0 1 CBAF CN1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 22935845 UUIHEQAKWJBMLT-UHFFFAOYSA-N 288.351 -0.063 0 1 CBAF O=P(O)(O)C(Nc1ncc[nH]1)P(=O)(O)O 26746579 UGJPASGLGKCVNF-UHFFFAOYSA-N 257.079 -0.539 0 1 CBAF Cc1cc(NC(=O)c2c(O)nc(O)[nH]c2=O)no1 58166132 ULRZVPBOKVPCCA-UHFFFAOYSA-N 252.186 -0.270 0 1 CBAF CSCC[C@H](N)C(=O)NC(=C(O)O)[C@@H](C)O 100387667 IXDFNJPFNCAUMN-RITPCOANSA-N 250.320 -0.151 0 1 CBAF endogenous,in-vitro O=Cc1ccc2n1C[C@@]1(C[C@H](O)[C@H](O)CO1)OC2 140122307 LBDLCFRRMWTKQR-TUAOUCFPSA-N 253.254 -0.331 0 1 CBAF in-vitro NCCCCCCS[C@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@@H]1O 169315773 MVHWPMXJESBIBU-RMPHRYRLSA-N 295.401 -0.961 0 1 CBAF C[C@@H]1NC(=O)NC(=O)[C@H]1S(=O)(=O)N1CCCCCC1 222313631 XTJXHVODKFLFGV-IUCAKERBSA-N 289.357 -0.211 0 1 CBAF COC(=O)c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1 586890276 NQCXKOXBVHWBOJ-NXEZZACHSA-N 266.253 -0.264 0 1 CBAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@@H]1O 2356297645 XCFDBRIZMQWLOA-OOCWMUITSA-N 253.302 -0.093 0 1 CBAF COCC1(CNC(=O)C2CCOCC2)C[C@H](O)[C@@H](O)C1 2356301593 NURYUPXRMNTGJN-RYUDHWBXSA-N 287.356 -0.322 0 1 CBAF CC(=O)c1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 5884273 AIQHJGDQZXHKRM-DJLDLDEBSA-N 286.309 -0.904 0 1 CBAF CC1(C)O[C@H](COP(=O)(O)O)[C@H](C(N)=O)O1 13580531 DMGQLCKINCIPPT-RFZPGFLSSA-N 255.163 -0.899 0 1 CBAF CN1CCC2(CC1)OC(=O)N(CCN1CCOCC1)C2=O 26383690 YNNUNWUITQWOAJ-UHFFFAOYSA-N 297.355 -0.238 0 1 CBAF CO[C@@H]1O[C@H](CSc2ncnc3nc[nH]c23)[C@@H](O)[C@H]1O 28707932 HSXSNBLNEGNGGJ-IOSLPCCCSA-N 298.324 -0.462 0 1 CBAF C[C@H]1[C@H](NC(=O)Cc2ccccc2)C(=O)N1OCC(=O)O 29235693 FLJKNTTWNOGQPH-ZANVPECISA-N 292.291 -0.039 0 1 CBAF C[C@H](N)C(=O)N[C@@H](C[C@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O 34555505 XFOUAXMJRHNTOP-ZABDLSDTSA-N 270.285 -0.960 0 1 CBAF in-vitro O=C1NC(=O)N([C@@H]2C[C@H](O)[C@H](CO)S2)[C@@H]2CCC[C@@H]12 40514791 ADNGWVCBPOHGLJ-ZJDVBMNYSA-N 286.353 -0.108 0 1 CBAF COC(=O)[C@H]1NS(=O)(=O)c2ccsc2C1=O 137421481 OLHKRPWLEAXNLX-YFKPBYRVSA-N 261.280 -0.236 0 1 CBAF C=C1NC(=O)[C@](O)(Cc2ccccc2)N(OC)C1=O 2356417615 GQMXXOZWENQDJL-CYBMUJFWSA-N 262.265 -0.049 0 1 CBAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCNC3)C[C@H]12 3785029 OTVYFARCDAXTLL-KHUVANEUSA-N 266.297 -0.454 0 1 CBAF CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1O 5767512 HOHOIVLGGGAGHT-SQLRZLLCSA-N 282.336 -0.017 0 1 CBAF NS(=O)(=O)OCc1ccc(COS(N)(=O)=O)cc1 28348930 YOXOVPXRAUISQE-UHFFFAOYSA-N 296.326 -0.873 0 1 CBAF in-vivo NCCCCC(NC(=O)[C@H](N)Cc1cnc[nH]1)=C(O)O 69487069 MUEKOMWYZSPXIU-SECBINFHSA-N 283.332 -0.190 0 1 CBAF endogenous,in-vitro COCCNS(=O)(=O)Cn1ccnc1[N+](=O)[O-] 215346147 UQYOBGPPJPVDAJ-UHFFFAOYSA-N 264.263 -0.685 0 1 CBAF COCC1(CNC2CCN(C)CC2)C[C@@H](O)[C@H](O)C1 2356670970 JXPUWZLWLGEYAS-CHWSQXEVSA-N 272.389 -0.181 0 1 CBAF O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1CCCO 5848959 SUIUMRKCWLHNEG-MFKMUULPSA-N 290.319 -0.009 0 1 CBAF O=C(Nc1ccc(O)cc1)c1c(O)[nH]c(=O)[nH]c1=O 196132212 NZECHPRNNQXBHZ-UHFFFAOYSA-N 263.209 -0.273 0 1 CBAF Nc1cc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2cc1N 586884724 ALKWXACCDPTBKL-HTQZYQBOSA-N 252.230 -0.794 0 1 CBAF O=C(/C=C\c1ccc(O)cc1)O[C@H](C(=O)O)[C@H](O)C(=O)O 14720633 INYJZRKTYXTZHP-QRAOYFGOSA-N 296.231 -0.153 0 1 CBAF endogenous,in-man Nc1ncnc2c1ncn2[C@@H]1C/C(=C/F)[C@@H](O)[C@H]1O 29466566 KOUXHHRRBXETSM-XNWSGGPBSA-N 265.248 -0.072 0 1 CBAF O=C1CCC[C@@H]2[C@H]3C[C@H](O)CN4CCC[C@@](O)(CN12)[C@@H]34 34263464 BYQQDLUCCAZYJO-PGKPSXLWSA-N 280.368 -0.043 0 1 CBAF biogenic,in-vitro C/C(=C1/CCOC1=O)[C@@H](O)[C@@H]1OCC[C@@H](O)[C@H]1O 40979773 WFDVOZUFGQXBMN-GICOJTESSA-N 258.270 -0.879 0 1 CBAF N[C@@H](CC[P@](=O)(O)C[C@@H](CC(=O)O)C(=O)O)C(=O)O 49072728 PGKLRXONCFHSCZ-RITPCOANSA-N 297.200 -0.766 0 1 CBAF Cc1noc(CNC(=O)[C@H]2CSCCC(=O)N2)n1 75171512 PGPUNXFCAQIILC-SSDOTTSWSA-N 270.314 -0.384 0 1 CBAF CC(C)C[C@H]1C(=O)N2NC[C@H](O)C[C@@H]2C(=O)N1C 238760821 RDIKDXRFCBJCPL-KXUCPTDWSA-N 255.318 -0.661 0 1 CBAF CCC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]21 253636766 QMHARQDNMKBOTA-OFPNECHXSA-N 276.285 -0.462 0 1 CBAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@H]1O 2356296325 LNDPJNJZMAGULR-JCIQBVFBSA-N 296.327 -0.384 0 1 CBAF COCCN1C[C@@H]2CN(Cc3cnn(C)c3)CCN2C1=O 2356301732 XMKUUDNSUPCDJX-ZDUSSCGKSA-N 293.371 -0.012 0 1 CBAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)[C@H]2C)c(=O)[nH]c1=O 1629037 APXGKXVNVNIUMW-RGOKHQFPSA-N 254.286 -0.605 0 1 CBAF C[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC1CCCC1 26571721 DLBLFBVFAWXGLQ-APPZFPTMSA-N 271.317 -0.648 0 1 CBAF CC[C@H](C)[C@@H](COC(C)=O)NC(=O)[C@H](N)CC(=O)O 27654974 KNCCWEFKYZKSHN-FXBDTBDDSA-N 274.317 -0.118 0 1 CBAF Cc1ccc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2c1 71334568 LADZULDZOWJSIJ-UHFFFAOYSA-N 269.282 -0.499 0 1 CBAF O=C1c2ccccc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)CN12 84618440 QSTIQBJVDMSSEK-WCXZBXRPSA-N 267.306 -0.343 0 1 CBAF Nc1ncc(F)c2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O 143000829 HISURDVKPGAXJK-XSSZXYGBSA-N 250.233 -0.015 0 1 CBAF O=C(O)[C@]1(O)C[C@@H](O)C[C@H](CP(=O)(O)O)C1 253854823 SWEXPEKCRDSBSH-VMHSAVOQSA-N 254.175 -0.859 0 1 CBAF NCc1ccc(COC(=O)N[C@H]2CC[C@H](O)NC2=O)cc1 1857618649 MSTDUNLBCIYUOI-RYUDHWBXSA-N 293.323 -0.032 0 1 CBAF NC[C@@H]1O[C@H](CC(=O)NCc2ccc(F)cc2)[C@H](O)[C@H]1O 2356294108 RIUPHEHGVOQHJG-XWUBHJNHSA-N 298.314 -0.720 0 1 CBAF CC(C)NC(=O)N1CC2(CN(C)C[C@H]3COCCN32)C1 2356734942 LHPUYHAYCDVLMU-LBPRGKRZSA-N 282.388 -0.195 0 1 CBAF CN(C)[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(N)=O 1643039 NEVJDESVKGOUIA-QWRGUYRKSA-N 279.344 -0.641 0 1 CBAF C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@H](C)O 29040221 UECJCGGTWWQBNO-TYABSPEVSA-N 270.329 -0.121 0 1 CBAF CCC(=O)N[C@@H]1C=C[C@@H](CC(=O)OC)O[C@H]1CO 95677023 FSRWVHNAALREIT-AEJSXWLSSA-N 257.286 -0.240 0 1 CBAF COC1(OC)CN/C(=C\[N+](=O)[O-])N(C[C@H]2CCOC2)C1 103283115 VIYJBWRSUMYBRP-VUUNSECVSA-N 287.316 -0.007 0 1 CBAF Nc1nc(F)nc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O 117806515 QDPMZSDKPBCVSY-XAHCXIQSSA-N 253.237 -0.396 0 1 CBAF COc1ccc(C(=O)OC[C@@]2(O)CO[C@@H](O)[C@@H]2O)cc1 205081526 AEXIZLUORLROGU-CYZMBNFOSA-N 284.264 -0.707 0 1 CBAF Nc1ncnc2[nH]c([C@@H](N)CP(=O)(O)O)nc12 586920442 QVVVUGFIRNWUCG-VKHMYHEASA-N 258.178 -0.887 0 1 CBAF OC[C@@H]1O[C@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O 12956007 XVARCVCWNFACQC-NDKCEZKHSA-N 295.291 -0.653 0 1 CBAF O=C1NC(=O)C(Cc2ccc(OCCO)cc2)C(=O)N1 101282076 TVYHGVUCFBFHAS-UHFFFAOYSA-N 278.264 -0.418 0 1 CBAF OC[C@H]1O[C@@H]2SC(NCCC3CC3)=N[C@@H]2[C@@H](O)[C@@H]1O 169711298 DWAZQRCHUMEOPU-ISUQUUIWSA-N 288.369 -0.714 0 1 CBAF COC(=O)[C@@](O)(CO)COC(=O)c1ccccc1 1772605713 YAYLRFXEDZNJGT-GFCCVEGCSA-N 254.238 -0.260 0 1 CBAF CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O1 2356288516 FUWRVMRQXYBWHG-XVPYXCLNSA-N 258.318 -0.853 0 1 CBAF C[C@H](CO)[C@H]1[C@H]2C(=O)O[C@H]1[C@@H]1O[C@@H](O)[C@@]3(O)CC[C@@H]2[C@]13C 2356419911 IQSCJUUUAARGBW-JDIFDTFBSA-N 298.335 -0.349 0 1 CBAF CC(C)NC(=O)N[C@@H]1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@H]12 2356487568 FFYXBIWBEYRVOD-VWYCJHECSA-N 294.355 -0.332 0 1 CBAF COCC1(CNCc2cnn(C)c2)C[C@@H](O)[C@H](O)C1 2356734714 LUVBFWXJMMMIFN-VXGBXAGGSA-N 269.345 -0.342 0 1 CBAF COCCN[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccco2)[C@H]1O 2356826051 HVNATCLDQHXUPQ-RGDJUOJXSA-N 298.339 -0.542 0 1 CBAF Cn1c(=O)c2c(n(C)c1=O)[n+](C)cn2Cc1ccccc1 383222 RRDIPFPJKVSAIV-UHFFFAOYSA-N 285.327 -0.089 0 1 CBAF O=C(OCCNC(=O)N1CC1)OCCNC(=O)N1CC1 1639155 HRTWOWOZWGUBGC-UHFFFAOYSA-N 286.288 -0.810 0 1 CBAF O=C1CC[C@H](C(=O)O[C@H]2CN3CCC2CC3)C(=O)N1 1640705 QWRGHJSIHLJOFQ-UWVGGRQHSA-N 266.297 -0.323 0 1 CBAF O=C(OCC(=O)N(CCO)CCO)c1ccccc1 27519000 UCIUVGVKELKZSD-UHFFFAOYSA-N 267.281 -0.343 0 1 CBAF CNc1ncnc2c1ncn2CCOP(=O)(O)O 27978288 TVGCTSIRFSSYKF-UHFFFAOYSA-N 273.189 -0.023 0 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N[C@@H](CCS(=O)(=O)CCCCC(=O)O)C(=O)O 35994551 JFJYWHSIJLCUCX-ZETCQYMHSA-N 267.303 -0.542 0 1 CBAF C[C@]1(F)[C@@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@@]1(C)O 58575996 NFSUCTBKGLONBU-IJOYTFPISA-N 297.290 -0.223 0 1 CBAF CCn1nc(-c2ncc[nH]2)nc2c(=O)n(C)c(=O)nc1-2 101274713 OKOSMOQOOCTLSG-UHFFFAOYSA-N 273.256 -0.753 0 1 CBAF NS(=O)(=O)c1cccc2nc(C[C@H](O)CC(=O)O)[nH]c12 586893108 WBVYFCHSELHVHZ-LURJTMIESA-N 299.308 -0.412 0 1 CBAF O=C1CSC[C@@H](c2nc3c(O)nc(O)nc3[nH]2)N1 587042086 IFBJDWBVKCSRIH-VKHMYHEASA-N 267.270 -0.332 0 1 CBAF O=C1COCC(=O)N1Cc1ccc2c(O)nc(O)nc2n1 587557289 IBOBMEPHDIQILN-UHFFFAOYSA-N 290.235 -0.679 0 1 CBAF CC(C)C[C@H]1NC(=O)[C@@H](Cc2cnc[nH]2)NC1=O 34235443 QYFSHTYKVAOVJM-NXEZZACHSA-N 250.302 -0.019 0 1 CBAF OC[C@@H]1O[C@H](n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]1O 49113286 QZSADUODEOMMSN-ZZPRRZMJSA-N 283.284 -0.976 0 1 CBAF Cc1nc(-c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)n2)no1 1857753510 YWWJCLBWWSDPNV-XLPZGREQSA-N 267.245 -0.723 0 1 CBAF CC[C@H](C(=O)O)[C@H](O)[C@@H](NC(=O)CN(O)OC)C(C)C 2356874507 YWOXBCLVZFQJNY-LSJOCFKGSA-N 292.332 -0.149 0 1 CBAF COC(=O)CCC(=O)CNC(=O)[C@@H]1CCCN1C(C)=O 40379043 KCSOVSOOICGYBC-NSHDSACASA-N 284.312 -0.364 0 1 CBAF Nc1nc(Cl)nc2c1ncn2[C@@]12C[C@H](O)[C@H](O)[C@@H]1C2 1772573054 FPUWZABNVPWCTR-CCCMEWHLSA-N 281.703 -0.097 0 1 CBAF C[C@@H]1O[C@H](OCc2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O 2356720838 LHAMKIPTUDWAOW-CNQYHZODSA-N 286.280 -0.558 0 1 CBAF NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1 4762812 FYSOVNFPTBIWBY-NWDGAFQWSA-N 277.324 -0.343 0 1 CBAF Nc1nc2c(ncn2[C@@H]2CC[C@@H](CO)[C@@H]2O)c(=O)[nH]1 29559163 DYLXMKGOXYKOFU-BBVRLYRLSA-N 265.273 -0.994 0 1 CBAF OC[C@@H](O)[C@@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O 35027418 ZRYDVIBDZUMETM-NJMOYASZSA-N 270.281 -0.997 0 1 CBAF CN(Cc1cccnc1)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](N)[C@@H]1O 2356294051 ALSAJWRRXAJBGC-BNDIWNMDSA-N 265.313 -0.675 0 1 CBAF CN1C(=O)[C@]2(O)Cc3ccccc3N2C(=O)[C@@H]1CO 2356721452 FHJQHCKBAXMQOE-GXFFZTMASA-N 262.265 -0.903 0 1 CBAF O=Cc1ccc2c(c1)[C@H](O)[C@@H](C(O)(CO)CO)O2 2356723513 LRPVZASMIPELTL-QWRGUYRKSA-N 254.238 -0.991 0 1 CBAF C[C@@]1(n2ccc(N)c(F)c2=O)C[C@H](O)[C@@H](CO)O1 27094760 KAMPORCWGMTQEM-RNSXUZJQSA-N 258.249 -0.616 0 1 CBAF N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 34290100 LZLREEUGSYITMX-PWSUYJOCSA-N 291.307 -0.401 0 1 CBAF endogenous,in-man O=C(/C=C/c1cc(=O)c(O)co1)OCCOCCO 40834543 OOVRONPVEIRCCC-OWOJBTEDSA-N 270.237 -0.089 0 1 CBAF O=c1[nH]c(=O)n(C/C=C/P(=O)(O)O)cc1Cl 66102543 IPSPUIUAPJVICU-HNQUOIGGSA-N 266.577 -0.119 0 1 CBAF CC1=CC[C@@]2([C@@H](O)[C@H]1O)[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O 238744183 ACFYJUDPZWXDFR-SWXINMIGSA-N 298.335 -0.039 0 1 CBAF O=C(NC[C@@H]1OC[C@@H](NC2CCC2)[C@@H]1O)N1CCOCC1 2356480722 NRHXOWXKLVLCAM-AGIUHOORSA-N 299.371 -0.701 0 1 CBAF COc1cc(C[C@@](O)(C(=O)O)[C@H](O)C(=O)O)ccc1O 15219346 DDSGTDZCSPMYIM-SKDRFNHKSA-N 286.236 -0.796 0 1 CBAF endogenous,in-man CN1CCN(c2cc(N3CCNC3=O)nc(N)n2)CC1 40955487 JWFOFYPLOPEWKE-UHFFFAOYSA-N 277.332 -0.660 0 1 CBAF CN[C@@H]1CCN(c2cc(N)nc(NCCO)n2)C1 71418530 YEONCWYNVXCPOF-MRVPVSSYSA-N 252.322 -0.739 0 1 CBAF COCCCN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)OC)[C@@H]3C1=O 100886168 AWCFTIJKBYRZJA-BIAAXOCRSA-N 281.308 -0.022 0 1 CBAF O=C(O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)O 113483377 HFDZHKBVRYIMOG-QMMMGPOBSA-N 261.255 -0.220 0 1 CBAF in-vitro CCNC1=N[C@H]2[C@H](O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2F)S1 148937746 JUBDIOYUYOXOKG-LHCONQACSA-N 264.322 -0.128 0 1 CBAF O=C(CN1CCNCC1)Nc1cccc2c1CNC2=O 22932319 NGIWOMZKRWROOY-UHFFFAOYSA-N 274.324 -0.226 0 1 CBAF O=C1O[C@@H]([C@H](O)CO)C(OCc2ccccn2)=C1O 26281654 PGMXTYLENMMRHZ-SCZZXKLOSA-N 267.237 -0.354 0 1 CBAF OC[C@H](O)[C@@H](O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586889734 LIFFBFVYFVMOHB-DTWKUNHWSA-N 264.241 -0.469 0 1 CBAF CCc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 45302881 OODFDDNYAJVSSI-PRULPYPASA-N 279.296 -0.395 0 1 CBAF CC(=O)N1C[C@H]2COCCN2C2(C1)CN(C(=O)C1CC1)C2 2356387964 MIRWWGTWOKXNEC-ZDUSSCGKSA-N 293.367 -0.460 0 1 CBAF 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CBAF CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)O)O[C@H]1CO 95675943 YHTHTGTWYCQHDQ-BBBLOLIVSA-N 272.301 -0.147 0 1 CBAF C[C@H](O)[C@H]1O[C@@H]2SC(N3CCCC3)=N[C@@H]2[C@@H](O)[C@@H]1O 167451870 JKXGVHFLNYNPSU-OVHRRVLLSA-N 288.369 -0.619 0 1 CBAF C[C@@H]1C[N@]1C[C@H](O)C[C@@H]1C[C@H]1COC(CO)CO 1857534121 PSPWSRPCQAOTFF-OIRVYTLQSA-N 259.346 -0.553 0 1 CBAF N=C(N)NC(=O)c1nc(-c2ccoc2)c(N)nc1N 1857540497 ZLMSEQZZPAHJRH-UHFFFAOYSA-N 261.245 -0.476 0 1 CBAF CC(=O)O[C@H]1CO[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14886435 NHLHTUYICZOCMA-VLEAKVRGSA-N 276.241 -0.870 0 1 CBAF N[C@@H](CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100386574 GTIASILWVZVLKM-ZETCQYMHSA-N 284.272 -0.454 0 1 CBAF endogenous,in-vitro Cc1cnc2nc3c(c(O)n12)NCN3COCCO 100872075 WRCBUHMPMCXGDJ-UHFFFAOYSA-N 265.273 -0.101 0 1 CBAF N[C@@H](CP(=O)(O)O)c1nc2c(O)nc(S)nc2[nH]1 586919852 IGOXISUVWPBCOA-REOHCLBHSA-N 291.229 -0.475 0 1 CBAF CC(=O)N1CCN(C[C@@H]2OB(O)c3ccccc32)CC1 1772634219 YAWBVUKMQKUDRG-AWEZNQCLSA-N 274.129 -0.391 0 1 CBAF COC[C@@H]1C[C@H](NCc2nccn2C)[C@@H](O)[C@@H]1O 2356293564 NSQHBWSCTIIUGE-GAIPPQHRSA-N 255.318 -0.734 0 1 CBAF O=C1[C@H]2C[C@@H](CN3CC[C@H](O)C[C@H]23)C2=C[C@@H](O)CCN12 2356666874 GDFRQNYGNWXQCA-CUOUOBHDSA-N 278.352 -0.062 0 1 CBAF OC[C@H](O)[C@H]1O[C@@H](Nc2ccc(Cl)cc2)[C@@H](O)[C@@H]1O 13140427 LWJXCPUBUNYREK-KKJSVHSVSA-N 289.715 -0.448 0 1 CBAF N[C@H](CCC(=O)O)C(=O)OC[C@H]1CCC[C@@H](CO)N1 26402939 DUNKMQIYDZLDTC-IVZWLZJFSA-N 274.317 -0.775 0 1 CBAF CCC/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 28246771 RBUAHPWQGGMULS-MRPUBWEVSA-N 296.323 -0.009 0 1 CBAF CCO[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O 29341556 YHZLCQMGFULAEQ-NQMVMOMDSA-N 256.258 -0.513 0 1 CBAF O=C(O)CCC[C@H](NC(=O)CCC(=O)O)C(=O)O 1772579057 UVTJCHZIYQFHKA-LURJTMIESA-N 261.230 -0.325 0 1 CBAF C[C@@H]1C(=O)O[C@@H]2C[C@](C)(O)C3=C([C@H](O)[C@H]12)[C@](C)(O)C[C@@H]3O 2356320481 KPMMVPOZLIRRSX-KOQVXKJISA-N 298.335 -0.508 0 1 CBAF CC1=CC[C@@]2([C@@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)O)[C@H](O)[C@@H]1O 2356592506 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N[C@H](CS[C@H]1C[C@@H](O)C=C[C@@]1(O)CC(=O)O)C(=O)O 12495923 SPXVLTDISXZSFM-MCHASIABSA-N 291.325 -0.973 0 1 CBAF endogenous,in-vitro CC(C)N(CCO)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1 28223262 XFBBEYLGPGBWCF-BDAKNGLRSA-N 259.306 -0.847 0 1 CBAF C[C@]1(Cn2ccnn2)[C@H](C(=O)O)[C@H]2C(=O)C[C@@H]2S1(=O)=O 29234601 AVPVJZPIBNHZQN-KBIXCLLPSA-N 299.308 -0.876 0 1 CBAF Nc1nccc2c1ncn2[C@@H]1C[C@@H](CO)[C@H](O)[C@@H]1O 36295024 XNJHAZWZQGXOSC-BLMCLJNJSA-N 264.285 -0.711 0 1 CBAF CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1C(C)C 169353621 CDXWJHMHDBSATJ-DTWKUNHWSA-N 269.301 -0.188 0 1 CBAF C[C@@H]1C[C@H](O)[C@@]2(O)[C@@]3(C)COC(=O)C[C@@]12[C@](C)(O)C(=O)C3 2356594180 LJKJTESYAFXEPG-YEYXHSFBSA-N 298.335 -0.218 0 1 CBAF O=C1N[C@H]2C(=C[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(cc21)OCO3 14583837 YYDLFVZOIDOGSO-HWNAMQAFSA-N 291.259 -0.993 0 1 CBAF COC(=O)[C@H]1[C@H]2CC(=O)O[C@H](C)[C@H]2[C@@H](O)O[C@H]1OC 14885946 IYOMTPNHJRSLSB-JGWZMQIFSA-N 274.269 -0.336 0 1 CBAF O=C(O)[C@@]1(O)CC[C@H](O)[C@@H](CP(=O)(O)O)C1 28098973 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COC(=O)C[C@@H]1C(C(=O)OC)=CO[C@@H]2CO[C@H](O)[C@H]21 2356819237 FAJXEVGFSOWAHY-PQBBIKFRSA-N 272.253 -0.414 0 1 CBAF O=C(O)[C@@H](O)COc1nsnc1N1CCOCC1 5600094 KGDUIQZGWGZKHT-LURJTMIESA-N 275.286 -0.801 0 1 CBAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccoc1 13604674 VRXUZNFYFJFFPS-HBNTYKKESA-N 294.263 -0.563 0 1 CBAF CSc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 38818023 IOGVHWVOMDFJLR-FDDDBJFASA-N 298.324 -0.840 0 1 CBAF C[C@@H]1[C@@H](O)[C@@H](O)[C@H](CN)NN1C(=O)OCc1ccccc1 84581759 ULLYOCBGMAFNDK-MGAJPHDKSA-N 295.339 -0.419 0 1 CBAF COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 95564178 GHGSPMGBZLYLCB-DDHJBXDOSA-N 256.254 -0.487 0 1 CBAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc3c(cc2[nH]1)OCO3 586894274 ZMPVRAXEAPPFRJ-RKDXNWHRSA-N 266.209 -0.230 0 1 CBAF O[C@H]1CN[C@H](c2cn(Cc3ccccc3)nn2)[C@H]1O 1857766942 ZRWUNHQMAPJHOU-XQQFMLRXSA-N 260.297 -0.308 0 1 CBAF COCC1(CNC(=O)c2cc(C)nn2C)C[C@@H](O)[C@H](O)C1 2356318523 YSYRQUBDMOXJGM-VXGBXAGGSA-N 297.355 -0.393 0 1 CBAF CC(C)C[C@@H]1C(=O)N2NC[C@H](O)C[C@@H]2C(=O)N1C 2356380095 RDIKDXRFCBJCPL-OPRDCNLKSA-N 255.318 -0.661 0 1 CBAF CCN1C(=O)N(C(C)=O)[C@H]2[C@H]1N(C(C)=O)C(=O)N2C(C)=O 356317 TZZJLROVIZDDJG-NXEZZACHSA-N 296.283 -0.227 0 3 CBAF N[C@H](CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O 3870285 GLXUWZBUPATPBR-RQJHMYQMSA-N 290.272 -0.997 0 1 CBAF endogenous,in-man CCC[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O 169319576 OROXDJUJDHDRMK-DEKFOEGESA-N 269.301 -0.508 0 1 CBAF CC(C)N1C(=O)CO[C@@H]2CN(S(C)(=O)=O)C[C@H]21 2356536529 NGTYQZVUPCDECW-RKDXNWHRSA-N 262.331 -0.734 0 1 CBAF CN(C)c1ncnc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17380185 CYLYFNNDWSNWPM-DNJQJEMRSA-N 294.311 -0.891 0 1 CBAF CN1CCN(CCCP(=O)(O)O)C[C@@H]1C(=O)O 22933999 QOQAQNWAJRUBDN-MRVPVSSYSA-N 266.234 -0.745 0 1 CBAF NCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCNCC1 27094551 QHJITUYGMDXSDV-SNVBAGLBSA-N 280.328 -0.841 0 1 CBAF CC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1 28643411 KUCYHOCCTBNUME-IUCAKERBSA-N 255.230 -0.935 0 1 CBAF COc1ccc2[nH]n(C[C@@]3(C)NC(=O)NC3=O)c(=O)c2c1 34639608 PIEMRKVLYXWKFP-CYBMUJFWSA-N 290.279 -0.064 0 1 CBAF in-vitro O=C1CCc2cc3nc([C@H](O)[C@@H](O)CO)[nH]c3cc2N1 586891120 QJFAZMMMJPQQEI-CMPLNLGQSA-N 277.280 -0.166 0 1 CBAF CN1C(=O)[C@@](O)(Cc2nn[nH]n2)c2cc(F)ccc21 653757224 XNNZCVPZOTUEEG-LLVKDONJSA-N 263.232 -0.255 0 1 CBAF C[C@@H](NC(=O)[C@H](N)CC(=O)O)NC(=O)N1CCCC1 1643516 LDYORJMMAKOHET-JGVFFNPUSA-N 272.305 -0.944 0 1 CBAF CS(=O)(=O)c1ccc(NNc2cc(=O)[nH]c(=O)[nH]2)cc1 1646789 HFKKYLMVYGCIBR-UHFFFAOYSA-N 296.308 -0.094 0 1 CBAF C[C@@H]1CCN[C@@H](C(=O)O)[C@H]1C(=O)CP(=O)(O)O 26276674 OUFBJKZYYGXNIJ-LPBLVHEISA-N 265.202 -0.568 0 1 CBAF C[C@H]1O[C@@H](n2cnc3c(SN)nc(N)nc32)[C@H](O)[C@@H]1O 48998213 YWKOLUFGKWTUDL-UUOKFMHZSA-N 298.328 -0.987 0 1 CBAF COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCCCN 96917185 JPUZVQADCCFSOS-WDEREUQCSA-N 297.359 -0.934 0 1 CBAF COC(=O)c1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1OC 586888777 JMEVTUPHXJHFEP-WPRPVWTQSA-N 296.279 -0.255 0 1 CBAF CN1C(=O)[C@](C)(O)[C@@H](O)[C@H]1Cc1ccc(O)cc1 2356662688 BRDPUVOBQMISIO-NTZNESFSSA-N 251.282 -0.113 0 1 CBAF OC[C@@H]1O[C@H](n2cnc3c(NO)ccnc32)C[C@H]1O 34633654 BCFAFTDKZDGITI-VGMNWLOBSA-N 266.257 -0.127 0 1 CBAF C[C@@H](C(=O)O)c1nn(C)c2nc(N)nc(O)c2c1=O 39233407 XUKTUWRGSZSUGO-GSVOUGTGSA-N 265.229 -0.801 0 1 CBAF in-vitro NCc1ccc([C@H]2CNCCNCCNCCN2)cc1 40940607 ZSBSWQDCEUPRGL-OAHLLOKOSA-N 277.416 -0.442 0 1 CBAF C=C(O[C@@H]1C=C(C(=O)OC)[C@H]2O[C@H]2[C@H]1O)C(=O)OC 136206089 XDDVCQKECCSPCY-RGOKHQFPSA-N 270.237 -0.700 0 1 CBAF COc1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1OC 586889665 LFRSBTYDRYXDSA-KWQFWETISA-N 268.269 -0.033 0 1 CBAF CCCCC[C@@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15272302 NZLSMMMVSHTELV-QRNINRFLSA-N 278.345 -0.228 0 1 CBAF endogenous,in-man Nc1nc(Cl)c2ncn([C@@H]3C[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 16998743 YPNCGBSKCXEJKT-LRSZDJBLSA-N 299.718 -0.663 0 1 CBAF CC[C@@H](SC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O 40476860 RWSHSVFVUKQBMI-BEXUAGJCSA-N 296.341 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endogenous,in-vitro CCNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)CC)[C@@H](O)[C@@H]2O)S1 167539977 HWEZDDSARYNSFV-LZISRMJESA-N 276.358 -0.715 0 1 CBAF COc1ccc(CCN[C@@H]2[C@H]3OC[C@@H](O3)[C@@H](N)[C@@H]2O)cc1 2356459285 GRABZCAKEMPKJZ-MRLBHPIUSA-N 294.351 -0.361 0 1 CBAF CN(C)c1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 33503623 CYLYFNNDWSNWPM-VWMGYNLJSA-N 294.311 -0.891 0 3 CBAF O=c1c2cc3c(cc2ncn1-c1nnn[nH]1)OCO3 26486670 WZWQGEYKGVARIQ-UHFFFAOYSA-N 258.197 -0.373 0 1 CBAF Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12 38600662 HYYXEHQHMXTTFP-BDAKNGLRSA-N 263.301 -0.675 0 1 CBAF in-vitro O=c1c2c(nc3n1[C@@H]1[C@H](O3)O[C@H](CO)[C@H]1O)CCCC2 49021655 XIUUNCTWDWOHQO-KLBPJQLPSA-N 280.280 -0.866 0 1 CBAF Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21 84605052 GHASPOAKLKEJJF-OCGPHCGFSA-N 281.703 -0.026 0 1 CBAF O=C(CNc1ncnc2[nH]cnc12)NCCO[N+](=O)[O-] 95559954 PAZIZUXZVDTPJV-UHFFFAOYSA-N 281.232 -0.911 0 1 CBAF CNS(=O)(=O)NCc1nc2cc3nc(O)[nH]c3cc2[nH]1 586943310 QEMRKTDFEWSSGP-UHFFFAOYSA-N 296.312 -0.301 0 1 CBAF O=P(O)(O)C(O)(CCn1ccnc1)P(=O)(O)O 26742421 FZPDZVJIVRYKHR-UHFFFAOYSA-N 286.117 -0.725 0 1 CBAF CC(=O)Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C 97973653 VMYFRSLUBDBTDC-IVZWLZJFSA-N 283.284 -0.849 0 1 CBAF Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(C)c1 2356384267 NLZMVQLNAYRNEI-VXUPGSCNSA-N 298.291 -0.426 0 1 CBAF COC[C@@H]1C[C@H](NC(=O)c2cccnc2)[C@H](O)[C@@H]1O 2356294352 OPDAZICCOOXTJP-YFKTTZPYSA-N 266.297 -0.432 0 1 CBAF O=C(O)c1nc2c(=O)[nH]c3cc(-n4cnnc4)ccc3n2n1 13864087 PFQDLXWHPUCZCH-UHFFFAOYSA-N 297.234 -0.150 0 1 CBAF CC(=O)OC[C@@H]1C[C@H](O)[C@H](n2ccc(N)nc2=O)O1 27760733 QHJZZBDSVWJFBE-OYNCUSHFSA-N 269.257 -0.963 0 1 CBAF Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO)[C@H](O)C2)c(=O)[nH]1 27867215 ZCDHANGQWNPRKP-BWZBUEFSSA-N 277.284 -0.828 0 1 CBAF O=C1NC(=O)N([C@H]2C[C@@H](O)[C@@H](CO)S2)[C@@H]2CCC[C@@H]12 169337875 ADNGWVCBPOHGLJ-VVULQXIFSA-N 286.353 -0.108 0 1 CBAF NC(=O)c1cccc2[nH]c(C(=O)N[C@@H]3CCNC3)nc12 1772573953 TXAVLMBAUXLJBA-SSDOTTSWSA-N 273.296 -0.247 0 1 CBAF C=c1ccoc1=C1NN=C(CNCCn2cc(C)cn2)O1 1857533938 FAENKBHQNOLQLH-UHFFFAOYSA-N 287.323 -0.516 0 1 CBAF N[C@@H](CCCCN1C(=O)CC[C@H]1C(=O)O)C(=O)O 14684305 KZGLERZNBKMMPP-YUMQZZPRSA-N 258.274 -0.356 0 1 CBAF endogenous,in-man Nc1c2ncn([C@@H]3O[C@H](CO)C[C@@H]3F)c2nc[n+]1[O-] 17193806 VLDFUMAFLVDAFM-JFWOZONXSA-N 269.236 -0.735 0 1 CBAF CN1CCN(c2cc(-n3ccccc3=O)nc(N)n2)CC1 40955490 OJHQVXKWXRZSKG-UHFFFAOYSA-N 286.339 -0.039 0 1 CBAF CN(C)C(=O)c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1 586890725 OQPQDTDFLSNRDV-GHMZBOCLSA-N 279.296 -0.349 0 1 CBAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@@H]1O 2356296326 LNDPJNJZMAGULR-OOCWMUITSA-N 296.327 -0.384 0 1 CBAF COc1ccc(C2=C(S(=O)(=O)O)N(C)[C@H](N)N2)cc1 2356826948 HLVDIGGGOPWXLM-LLVKDONJSA-N 285.325 -0.014 0 1 CBAF N[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO 6524031 XMGRPHZCXLUGMR-RRKCRQDMSA-N 295.217 -0.838 0 1 CBAF CO[C@@]1(CO)O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F 29236969 PKNGRZBEFFETFH-LAEOZQHASA-N 274.248 -0.563 0 1 CBAF CCCCC[C@@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 34235863 NZLSMMMVSHTELV-LREJFELKSA-N 278.345 -0.228 0 1 CBAF in-man Cc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 64527750 CYSOZNZPGYLYHX-UGKPPGOTSA-N 265.269 -0.649 0 1 CBAF CC(C)n1c(=O)c(NC(=O)CN)c2n(c1=O)[C@H](C)CN2 82212541 NEQXCZSFVPAIGM-SSDOTTSWSA-N 281.316 -0.525 0 1 CBAF NCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 142111928 PDZHSBDSNZHYMM-LDMBFOFVSA-N 295.401 -0.961 0 1 CBAF O=C1CCC[C@@H]2[C@H]3C[C@@H](O)CN4CCC[C@@](O)(CN12)[C@@H]34 238746549 BYQQDLUCCAZYJO-URFZWBKFSA-N 280.368 -0.043 0 1 CBAF COc1ccc([C@@H]2[C@H](O)[C@@H](O)[C@@H](CO)N2C)cc1OC 2356787584 VGEPCNNJGKDQTM-QQUHWDOBSA-N 283.324 -0.227 0 1 CBAF COc1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)S1 27620444 QCWJONZOOIDYSL-FSDSQADBSA-N 297.340 -0.226 0 1 CBAF COC1=CC(=O)N(C(=O)[C@H]2CSC(CNC(C)=O)=N2)C1 27628267 LIUCVMVLFUFCLM-SECBINFHSA-N 297.336 -0.465 0 1 CBAF NC(=O)CS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-] 40980976 YEEDJMMUMOAWQI-UHFFFAOYSA-N 283.265 -0.766 0 1 CBAF CC(C)N(CCN)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1 169322277 GTDLKQUQGKJYKE-DTWKUNHWSA-N 258.322 -0.881 0 1 CBAF O[C@H]1[C@H](O)[C@@H]2N=C(Nc3ccccc3)O[C@@H]2[C@@H]1O 169359598 KKMTTWOORXFHAR-HWUMTFDVSA-N 250.254 -0.682 0 1 CBAF CCOC(=O)/C(C)=C/NC(=O)[C@H](O)C(C)(C)CO 1857744472 KSJRFBFKHZOXMW-ORZBULNSSA-N 259.302 -0.051 0 1 CBAF OC[C@H]1O[C@H](Oc2ccccc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O 11024135 XVRYBMZGZZIPJY-GCHJQGSQSA-N 290.699 -0.481 0 1 CBAF O=C(O[C@@H](C(=O)O)[C@H](O)C(=O)O)c1ccccc1 14720613 JXXURQWKKCNUBH-JGVFFNPUSA-N 254.194 -0.258 0 1 CBAF endogenous,in-man CN(C)CCCNC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28863899 JMRXRLTXVGEVFR-ZDCRXTMVSA-N 270.329 -0.068 0 1 CBAF COC1=C(OC)[C@@H]([C@@H](COC(C)=O)OC(C)=O)OC1=O 29416276 XJBVOZILOBKRIF-RKDXNWHRSA-N 288.252 -0.089 0 1 CBAF CC(C)(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O 40829638 ZIVUCUJTIPERPP-UHFFFAOYSA-N 291.133 -0.578 0 1 CBAF C[C@H](O)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 96907899 GKBQORWUVIAVKO-PTPLXHBWSA-N 293.327 -0.538 0 1 CBAF COCC(=O)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@H]1O 2356287732 PCGCNMBIIYBXCZ-XKAARJIMSA-N 266.297 -0.578 0 1 CBAF Cc1coc(C)c1C(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 3798350 YCEOZBKOASFXBF-SODMMLJRSA-N 286.280 -0.119 0 1 CBAF CC(=O)CCn1c(=O)c2c(ncn2C)n(C)c1=O 13652418 RQAOSCDWTLRAIN-UHFFFAOYSA-N 250.258 -0.587 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1C[C@H](CCO)[C@@H](O)[C@H]1O 28335167 CEIKVFVUUZTZPJ-WDQPUEAGSA-N 279.300 -0.926 0 1 CBAF N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCC(=O)O 59214029 GAFNVJIFDNKAIU-KOLCDFICSA-N 252.270 -0.882 0 1 CBAF O=c1[nH]c(=O)n(C/C=C/CP(=O)(O)O)cc1F 66103943 HQXXZZRCJPJFHM-OWOJBTEDSA-N 264.149 -0.590 0 1 CBAF O=C(O)c1cccc(C(=O)CC[C@@H]2O[C@H](O)[C@@H](O)[C@H]2O)c1 95636207 XWPBBHHZDYSYMS-MNXVOIDGSA-N 296.275 -0.213 0 1 CBAF in-vitro NCCCC[C@H](N)C(=O)NC(CCC(N)=O)=C(O)O 100387418 ZXGRTTJBUSLZSK-ZETCQYMHSA-N 274.321 -0.891 0 1 CBAF endogenous,in-vitro C[C@@H]1C[C@H](O)[C@@]23O[C@@]4(O)C[C@@]12CC(=O)OC[C@]3(C)[C@@]4(C)O 197271356 LNAKLMRMQNPPRW-ZGCVOXQCSA-N 298.335 -0.061 0 1 CBAF CN(CCO)Cc1ccc2c(O)nc(O)nc2n1 587370157 UVNQSVSDGBTLEN-UHFFFAOYSA-N 250.258 -0.140 0 1 CBAF COCC(=O)NC[C@@H]1OC[C@H](NC2CCCC2)[C@@H]1O 2356386851 YVAMDVOCWVBNGY-GVXVVHGQSA-N 272.345 -0.591 0 1 CBAF N[C@@H](CS[C@H]1C[C@@H](O)C=C[C@@]1(O)CC(=O)O)C(=O)O 12495919 SPXVLTDISXZSFM-CIOUSYIGSA-N 291.325 -0.973 0 1 CBAF endogenous,in-vitro O=C1C=C[C@H](O)[C@@H]([C@@H](O)[C@@H](O)c2ccccc2)O1 15262725 AWCDBKHWVKLXEE-BQUFFADESA-N 250.250 -0.077 0 1 CBAF Nc1nc(Cl)cc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 29230542 SWQBPMZNYWNIEV-UGKPPGOTSA-N 299.714 -0.117 0 1 CBAF CCCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(C)C2)C1=O 2356690095 MNQUVGNJVOKRQL-QWRGUYRKSA-N 281.356 -0.725 0 1 CBAF CCCC=CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356716290 IZUYBOMZSNVQJI-FHUSYTEZSA-N 276.329 -0.451 0 1 CBAF OC[C@@H]1O[C@H](n2cnc3ncccc32)[C@@H](O)[C@H]1O 254045471 KQUWQIMEPZNRMJ-KBIXCLLPSA-N 251.242 -0.957 0 3 CBAF CC(C)C[C@@H](N)C(=O)N[C@H](CCC(=O)O)P(=O)(O)O 26285815 TYTUMDUXGAGYCB-SFYZADRCSA-N 296.260 -0.155 0 1 CBAF CO[C@@H]1O[C@@H](CO)[C@@H](Sc2ccccn2)[C@@H](O)[C@H]1O 40519595 YCATXUWYPZPSFW-KXMNOHPDSA-N 287.337 -0.372 0 1 CBAF O=C(O)CNCCNCc1nc2ccc(CO)cc2[nH]1 587229125 PIIRESFFZQLGGM-UHFFFAOYSA-N 278.312 -0.181 0 1 CBAF COC(=O)c1cc2[nH]c(=O)c(=O)[nH]c2c2c1CN(C)CC2 13743343 OHRMDKJWRAVTTK-UHFFFAOYSA-N 289.291 -0.009 0 1 CBAF CCCCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 27558498 XHECGZZFFBAZGP-QJPTWQEYSA-N 298.339 -0.090 0 1 CBAF CCCc1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27881417 FLKWXTHVVIQNHN-OPRDCNLKSA-N 286.353 -0.154 0 1 CBAF CC(C)C[C@@H](CNCC(=O)O)NC(=O)[C@H]1CCC(=O)N1 28093273 HBEFACNWTGYNAM-VHSXEESVSA-N 285.344 -0.530 0 1 CBAF Nc1nc(F)cc2c1ncn2[C@@H]1C[C@H](CCO)[C@@H](O)[C@H]1O 474608554 MQEKZBUJDUBSPS-WEPFQVLXSA-N 296.302 -0.182 0 1 CBAF CC(=O)Nc1nc(NCC(=O)O)c2ncnc-2[nH]1 653874636 VCJVXNGQHBBNDD-UHFFFAOYSA-N 250.218 -0.241 0 1 CBAF Nc1ncnc2c([C@@H]3C=C(CO)[C@@H](O)[C@H]3O)c[nH]c12 28641718 YJKFBCOEVVOXCY-FZYJTZEISA-N 262.269 -0.722 0 1 CBAF C[C@@H]1C[C@@H](O)[C@]2(O)[C@]13CC(=O)OC[C@@]2(C)[C@@](C)(O)C(=O)C3 102563821 NOHXYGXFTACADH-QQQMAORDSA-N 298.335 -0.218 0 1 CBAF CCCC/C=C/CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1857762987 HCXKPQWUJMRSAU-STWCVKJDSA-N 276.329 -0.451 0 1 CBAF C[C@H](CO)[C@@H]1C[C@H](O)[C@@]2(C)[C@H]3[C@@H](O)[C@H]4[C@@H]([C@H]31)[C@]42CO 2356783542 LRYNUCXFPGBYAI-WXKSZYFUSA-N 268.353 -0.153 0 1 CBAF CCOC(=O)CCN=c1nc(O)n(C)c2c1ncn2C 2356785460 AFRZCBYMHSVQRL-UHFFFAOYSA-N 279.300 -0.134 0 1 CBAF CSc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 1628006 AQBXLSVGUYASIQ-FDDDBJFASA-N 298.324 -0.840 0 3 CBAF Nc1nc(=O)n([C@H]2CO[C@H](CO)O2)cc1Br 6524216 YSEUJPGXPHRMRF-RITPCOANSA-N 292.089 -0.548 0 1 CBAF O=C(O)CCNC(=O)CNC(=O)CCCC1CCNCC1 13743044 GSZWBNFDQUBVJY-UHFFFAOYSA-N 299.371 -0.137 0 1 CBAF O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NC(=O)N1CCNCC1 28820194 RSXDLAUAVKLTQA-KATARQTJSA-N 297.311 -0.994 0 1 CBAF CCc1n[n+]([O-])c2cc(OCCCO)ccc2[n+]1[O-] 28868088 FKJDCEIVZYJASD-UHFFFAOYSA-N 265.269 -0.175 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1C/C(=C\F)[C@@H](O)[C@@H]1O 29407844 KOUXHHRRBXETSM-JJWLGJSDSA-N 265.248 -0.072 0 1 CBAF OC[C@H]1O[C@H](n2ccc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O 49116185 OYPIKKDDJHSVOA-NKIIXMILSA-N 283.309 -0.295 0 1 CBAF O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)c1nc2ccccc2s1 263598831 IHLGCRTYBDAHIA-QCLAVDOMSA-N 299.304 -0.503 0 1 CBAF COc1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2n1 586887190 IDKLWCLXMNKYSL-RQJHMYQMSA-N 253.214 -0.555 0 1 CBAF N[C@@]1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)CCOC1 587248589 UPMAHHDFWFANMF-NSHDSACASA-N 282.325 -0.215 0 1 CBAF CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cncn2)[C@H]1O 2356294855 FCOMULRRDWLSIN-GCHJQGSQSA-N 268.317 -0.451 0 1 CBAF CN1C[C@@H]2CN(C(=O)c3ccno3)CCN2C1=O 2356314159 NMPSPLSMVOFDRG-MRVPVSSYSA-N 250.258 -0.134 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1C(F)=C[C@@H](O)[C@H]1O 3801478 BKOIRYNJVRCWLG-LPBLVHEISA-N 251.221 -0.462 0 1 CBAF COC(=O)CN(C)CCn1cnc2c(N)ncnc21 13860033 YTKGTZPMDYGDAE-UHFFFAOYSA-N 264.289 -0.487 0 1 CBAF N[C@H](CCCCN1C(=O)CC[C@H]1C(=O)O)C(=O)O 14684306 KZGLERZNBKMMPP-SFYZADRCSA-N 258.274 -0.356 0 1 CBAF endogenous,in-man CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12 28764292 LWFXXIGUVSLHQR-LBAPPXMXSA-N 291.311 -0.857 0 1 CBAF COC(=O)CCC(=O)CNC(=O)[C@H](NC(C)=O)C(C)C 40413135 ILQJHUQQDHVALN-GFCCVEGCSA-N 286.328 -0.214 0 1 CBAF CCOC(=O)c1cn(-c2n[nH]c(C(=O)OC)n2)nn1 40565140 WVEZJJOGQSOQJG-UHFFFAOYSA-N 266.217 -0.651 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C\Cl)[C@H](O)[C@@H]1O 40753672 UJALHGPTFHVBBT-GQZLTPILSA-N 297.702 -0.220 0 1 CBAF OC[C@H](O)[C@H](O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586889735 LIFFBFVYFVMOHB-IUCAKERBSA-N 264.241 -0.469 0 1 CBAF O=C(O)c1cccc(C(=O)CC[C@@H]2O[C@H](O)[C@H](O)[C@H]2O)c1 2356313755 XWPBBHHZDYSYMS-FMSGJZPZSA-N 296.275 -0.213 0 1 CBAF Cc1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1C 2356598442 PXXUAIYJSHCAGA-JLDUMIBSSA-N 298.291 -0.426 0 1 CBAF CCc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1 13651732 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CCNC(=O)c1cc([C@H]2NC[C@H](O)[C@@H]2O)oc1C 26575564 GCYDGJRKTRAQRC-GDPRMGEGSA-N 254.286 -0.296 0 1 CBAF C[C@H]1O[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O 48998189 TWZDODOJMPHTFG-MGUDNFKCSA-N 250.258 -0.347 0 1 CBAF CN(C)CCNc1c(NCCN(C)C)c(=O)c1=O 169326098 IOTHGWFPPXDJTR-UHFFFAOYSA-N 254.334 -0.770 0 1 CBAF CCCCC[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 238773652 NZLSMMMVSHTELV-PJGZEUCASA-N 278.345 -0.228 0 1 CBAF endogenous,in-man Nc1nc2c(ncn2CO[C@@H](CO)CF)c(=O)[nH]1 3600451 NNQXQVNIWUIGQN-RXMQYKEDSA-N 257.225 -0.994 0 1 CBAF Nc1nccc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O 21290136 YTJUPDBQIRUHNR-JLLWLGSASA-N 276.296 -0.401 0 1 CBAF C1CC[C@H]2NCCNCCNCCNCCN[C@H]2C1 34414141 FRWDGOWTIYGCCO-OKILXGFUSA-N 269.437 -0.741 0 1 CBAF N[C@H](CC[S@@](=O)CCCCC(=O)O)C(=O)O 36185111 ZSHSESJHAONGRC-VGDKGRGNSA-N 251.304 -0.208 0 1 CBAF CC(C)NC(=O)N[C@H]1CC[C@H](CCN)O[C@H]1CO 95677476 RKCCKXKETMZMSY-VWYCJHECSA-N 259.350 -0.049 0 1 CBAF O=C1O[C@H]([C@@H](O)COC(=O)[C@H]2CCCNC2)C(O)=C1O 101102390 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O=C(NCCN1CCOCC1)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28863905 RPUKEJQAGJDNFN-USZNOCQGSA-N 298.339 -0.687 0 1 CBAF C[C@H]1C[C@@H](O)[C@]2(O)[C@]13CC(=O)OC[C@@]2(C)[C@@](C)(O)C(=O)C3 102563826 NOHXYGXFTACADH-VWYTYQQPSA-N 298.335 -0.218 0 1 CBAF CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NC3CC3)O[C@@H]2[C@@H]1O 2356483501 LZKVMAABOQJVTL-AMVBZWJASA-N 298.383 -0.061 0 1 CBAF O=C(C=Cc1ccccc1)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 2356679286 NIHVEXVFJPSMNX-GHYVTOPFSA-N 280.276 -0.318 0 1 CBAF COC(=O)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1 105403021 VAZMWZPZBBMCQF-VGRMVHKJSA-N 275.282 -0.916 0 3 CBAF Cc1cc(O)cc(O)c1C(=O)OCC(=O)[C@@H](O)[C@H](C)O 18116535 QKZBVIRYEJQQDG-MADCSZMMSA-N 284.264 -0.126 0 1 CBAF in-vitro COCCOCN1c2ncnc(N)c2[C@H](C(=N)S)[C@@H]1N 27095782 CDRXDPUFXFBDSH-IONNQARKSA-N 298.372 -0.225 0 1 CBAF NC1=NS(=O)(=O)Nc2nc3c(nc21)CCCC3 27323376 VGTSVLBTOKFXRO-UHFFFAOYSA-N 253.287 -0.269 0 1 CBAF Nc1nc2c(ncn2COC[C@H](O)CF)c(=O)[nH]1 27987344 GSLTZPUFSBMBDH-RXMQYKEDSA-N 257.225 -0.994 0 1 CBAF COc1nccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c12 586893993 XFRAFNBFPODSEB-BQBZGAKWSA-N 253.214 -0.555 0 1 CBAF NC[C@@H]1OB(O)c2c3c(cc(Br)c21)OCCO3 1772576569 GQNPIAHRIAARFY-ZETCQYMHSA-N 299.917 -0.062 0 1 CBAF COc1cc(C(C)=CC(=O)OC[C@H](O)CO)oc(=O)c1 2356719445 YVVVJWFCPJGNFJ-SECBINFHSA-N 284.264 -0.052 0 1 CBAF Cc1cn([C@H]2C[C@H]3[C@@H](COCN3O)O2)c(=O)[nH]c1=O 17218124 XPWHXCAXOARGSM-DJLDLDEBSA-N 269.257 -0.820 0 1 CBAF O=C(O)[C@@]1(O)C[C@@H](O)C[C@@H](CP(=O)(O)O)C1 28104448 SWEXPEKCRDSBSH-CHKWXVPMSA-N 254.175 -0.859 0 1 CBAF Cc1nc(S)c2cnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 33494552 HVMCGQJTVDFXOS-KCGFPETGSA-N 298.324 -0.965 0 1 CBAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(-c3ccccc3)cn21 33821368 DLVNFMROYKHANV-FVCCEPFGSA-N 276.292 -0.148 0 1 CBAF in-vivo Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C\Cl)[C@@H](O)[C@H]1O 34058552 UJALHGPTFHVBBT-QYCBEVINSA-N 297.702 -0.220 0 1 CBAF O=C1c2cccnc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)CN12 84619661 LJGUVDUHFUMXES-OFHVYEONSA-N 268.294 -0.948 0 1 CBAF 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CBAF in-vitro NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(F)c1 13825315 YMPAILZZZMECHW-UHFFFAOYSA-N 297.329 -0.371 0 1 CBAF CCc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 40753066 AGKGZTUSZIPPRS-GCWIYAPXSA-N 280.284 -1.000 0 1 CBAF OC[C@H]1O[C@H](CNCc2ccccc2F)[C@@H](O)[C@@H]1O 40916827 HRHZIVJHQDVPQA-FDYHWXHSSA-N 271.288 -0.603 0 1 CBAF N[C@H](Cc1ccccc1)C(=O)NC(CO)=C(O)O 100387792 DLPAJMQPGYJOGN-SECBINFHSA-N 252.270 -0.050 0 1 CBAF endogenous,in-vitro C[C@@H]1O[C@H](P(=O)(O)O)C=C[C@H]1n1ccc(N)nc1=O 253682007 AQBJTMSLIDISPH-LKEWCRSYSA-N 287.212 -0.155 0 1 CBAF NC(=O)[C@@H](N)CCc1ccc2c(O)nc(O)nc2n1 587554672 MTSKQZYDSQMENG-ZETCQYMHSA-N 263.257 -0.819 0 1 CBAF O=c1nc2occc2cn1[C@@H]1C[C@H](O)[C@H](CO)O1 1620904 NPBLHAAOWBLIFR-CIUDSAMLSA-N 252.226 -0.370 0 1 CBAF CCCn1c(=O)n(C)c(=O)c2c1ncn2CCN(C)C 13827081 GDSCDPWNYKZPQP-UHFFFAOYSA-N 279.344 -0.132 0 1 CBAF O=C1[C@H](O)[C@H](CO)O[C@H](Oc2c[nH]c3ccccc23)[C@H]1O 14517223 AHWQTWBZNABQTO-XCCSTKFXSA-N 293.275 -0.445 0 1 CBAF CSC[C@H]1N[C@@H](c2c[nH]c3c2NC=N[C@@H]3N)[C@H](O)[C@@H]1O 38374666 YLCQGEBEQIBOOJ-JOBZNEBTSA-N 297.384 -0.477 0 1 CBAF in-vivo C/C(=C\C(=O)O)[C@@H](O)[P@](=O)(O)CC[C@H](N)C(=O)O 49110385 GRQUVPKMXUGCRO-FFZRGXFASA-N 281.201 -0.592 0 1 CBAF O=C(O)C[C@]12O[C@@H]3CCCCO[C@@H]3[C@H]1CN[C@@H]2C(=O)O 49803222 AYHRDMFXGOMBBY-NSOMGTDFSA-N 285.296 -0.160 0 1 CBAF CCSc1nnc2n(C)c3c(=O)n(C)c(=O)n(C)c3n12 103218568 BYQPVOBREDYLAJ-UHFFFAOYSA-N 294.340 -0.270 0 1 CBAF O=C1CCc2cc3nc([C@H](O)[C@@H](O)C(=O)O)[nH]c3cc2N1 586889064 LJVYCRSGIKGPHO-GHMZBOCLSA-N 291.263 -0.074 0 1 CBAF CCS(=O)(=O)NCCCc1nc2c(N)ncnc2[nH]1 586943610 GDOJOZDGWOMZFZ-UHFFFAOYSA-N 284.345 -0.193 0 1 CBAF N=c1ccc(Cc2nc3c(O)nc(=N)[nH]c3[nH]2)c[nH]1 587254520 LCBQMTMRERXGQC-UHFFFAOYSA-N 257.257 -0.131 0 1 CBAF C[C@H](O)[C@H](O)[C@@]1(C)CNc2nc(N)nc(O)c2N1 1772587834 ZXWOUECXXOIJEE-DMXGEVFUSA-N 255.278 -0.898 0 1 CBAF O=C1NC(=O)C(C(=O)Nc2cccc(O)c2)C(=O)N1 1772636646 NQMKDZDBOWPYDU-UHFFFAOYSA-N 263.209 -0.687 0 1 CBAF CC(C)[C@@H](N)C(=O)N[C@H](C(=O)O)C(Cl)=CC(=O)O 2356400836 LIRMHXHUVGJKBB-SFYZADRCSA-N 278.692 -0.254 0 1 CBAF Cc1nc2c(=O)n(C)c(=O)nc-2n(CCO)c1C 1857657 PGTHACZDDXLCKX-UHFFFAOYSA-N 250.258 -0.949 0 1 CBAF O=C(O)C1=N[C@@H]2NC(c3ccccc3)=CC(=O)N2N1 2497540 GQWHVCDOAHLJET-LBPRGKRZSA-N 258.237 -0.256 0 1 CBAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3CCCO[C@@H]3[C@H]12 3793128 GJBZNMSEAIFZFM-JBABRTIHSA-N 253.254 -0.275 0 1 CBAF Cc1cn([C@@H]2C[C@@H](N(C)C)[C@H](CO)O2)c(=O)[nH]c1=O 5833747 MOGRRYAKLPVBAF-UTLUCORTSA-N 269.301 -0.945 0 1 CBAF CCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)C(=O)OCC 27979824 VVTUEGHHMBHBKM-AEJSXWLSSA-N 260.334 -0.067 0 1 CBAF Cc1cn([C@H]2C[C@@H](n3ccnc3)[C@@H](CO)O2)c(=O)[nH]c1=O 28001055 YKKUJLKEDKTFNE-GMTAPVOTSA-N 292.295 -0.437 0 1 CBAF OC[C@H]1O[C@H](CNC2Cc3ccccc3C2)[C@@H](O)[C@@H]1O 40918964 WVCVWMSRMSFIAO-KBUPBQIOSA-N 279.336 -0.775 0 1 CBAF COC[C@@H]1C[C@H](NC(=O)c2cc(C)on2)[C@@H](O)[C@@H]1O 2356737612 JAPYVUSNXSTWCX-OINDSLJFSA-N 270.285 -0.530 0 1 CBAF NC[C@@H](O)[C@@H](O)CNC(=O)C=Cc1ccc(O)cc1 2356777053 LXMCDWFRMKYSHE-NEPJUHHUSA-N 266.297 -0.798 0 1 CBAF O=C(Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)C1CC1 28643960 QBILXPFLJKAHRK-UWVGGRQHSA-N 281.268 -0.544 0 1 CBAF COCCn1c(=O)c(NCC2CC2)c2n(c1=O)CCN2 82204614 HLECUEWJSLDCIK-UHFFFAOYSA-N 280.328 -0.096 0 1 CBAF CCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 95589450 ZHGCZVMLHXWWLN-UHFFFAOYSA-O 299.180 -0.133 0 1 CBAF NC1=NS(=O)(=O)Nc2nc([C@@H]3CCOC3)[nH]c21 114093329 HBCNWNAOFHLTBT-SCSAIBSYSA-N 257.275 -0.711 0 1 CBAF OC[C@@H]1N[C@H](CSCc2ccccc2)[C@@H](O)[C@H]1O 253634357 MWSUGLNBMKTTQD-QNWHQSFQSA-N 269.366 -0.026 0 1 CBAF COCC(=O)NC[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O 2356721895 RJDOSSFQWLMLOY-SGMGOOAPSA-N 295.339 -0.938 0 1 CBAF CC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 3648319 HNZUVOSJSMIACT-LURJTMIESA-N 253.262 -0.553 0 1 CBAF Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)C=C2F)c(=O)[nH]1 6585326 LJAAWMWECCZAGK-ALFREKQPSA-N 267.220 -0.555 0 1 CBAF O=S(=O)(CCO)Cc1ccc2c(c1)no[n+]2[O-] 28867971 CALICRVBUIFPIP-UHFFFAOYSA-N 258.255 -0.632 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1O[C@H]([C@H]2CS2)[C@@H](O)[C@H]1O 49017316 YGWOISOSQCGZJA-YZUKFSGZSA-N 295.324 -0.857 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(=O)O)O1 58627061 YSFXGKUPZLTGKR-RRKCRQDMSA-N 295.255 -0.249 0 1 CBAF in-vitro CCNC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1 95907747 PTNZLTSLTQFTNQ-IJLUTSLNSA-N 282.340 -0.277 0 1 CBAF COC(=O)c1ccn([C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)n1 101082461 BCACUFSEGLKOPA-POZPLHJXSA-N 252.226 -0.075 0 1 CBAF NC(=O)c1c(COC(=O)c2ccccc2O)no[n+]1[O-] 118824564 YWHHKFGUOITYRD-UHFFFAOYSA-N 279.208 -0.531 0 1 CBAF in-vitro Nc1ccc(C(=O)NCCNC(=O)CCC(=O)NO)cc1 142798447 JGDHBDXVEKOUGV-UHFFFAOYSA-N 294.311 -0.600 0 1 CBAF CC1=CC[C@]2([C@H](O)[C@@H]1O)[C@@H]1[C@H](C)COC(=O)[C@@H]1O[C@@]2(C)O 2356592507 ACFYJUDPZWXDFR-FNCZVXEUSA-N 298.335 -0.039 0 1 CBAF N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCCC(=O)O 13861247 MZXYZGMKLPCJRH-PWSUYJOCSA-N 266.297 -0.492 0 1 CBAF Cc1cn(CC2(OCP(=O)(O)O)CC2)c(=O)[nH]c1=O 26719529 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-0.208 0 3 CBAF CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)C(F)(F)F 27330821 RMECTDDZBITWFK-XINAWCOVSA-N 297.233 -0.997 0 1 CBAF Nc1nc(=S)c2ccn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 34337389 DNRQZNCUBUXXNV-IBNKKVAHSA-N 298.324 -0.712 0 1 CBAF C[C@@H](O)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 96907898 GKBQORWUVIAVKO-BEBVASNESA-N 293.327 -0.538 0 1 CBAF O=Cc1ccc2n1C[C@@]1(C[C@@H](O)[C@H](CO)O1)OC2 143110072 XTXCPGDPIWDLPP-WOPDTQHZSA-N 253.254 -0.331 0 1 CBAF COC(=O)[C@H](CC(=O)N[C@@H](CO)C(=O)O)CC(C)C 169325419 JBCHSUHQGWKTER-IUCAKERBSA-N 275.301 -0.227 0 1 CBAF CSC[C@H](O)[C@H](O)CNCC1=CN=C2C(=O)N=CN=C12 169708435 DEBWLSKTMXUOMX-BDAKNGLRSA-N 296.352 -0.991 0 1 CBAF COC(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2n1 586892993 UDTIUEBKYDLLSW-BQBZGAKWSA-N 281.224 -0.777 0 1 CBAF Nc1cc2nc(CNCCNCC(=O)O)[nH]c2cn1 587229617 ZUTMMDUJZZXHFD-UHFFFAOYSA-N 264.289 -0.696 0 1 CBAF C[C@@H](O)[C@@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O 1772651779 YBGIKDCDNIQILP-HICVUQSGSA-N 294.311 -0.596 0 1 CBAF Nc1nc(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1Cl 4535683 NGGRGTWYSXYVDK-DSYKOEDSSA-N 261.665 -0.880 0 1 CBAF NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C[C@@H](O)C2 27706857 APTGDJCKNMNFID-YFKPBYRVSA-N 283.352 -0.914 0 1 CBAF CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 34018735 HYXQKVOADYPQEA-HRDYMLBCSA-N 287.364 -0.808 0 1 CBAF endogenous,in-vitro CSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O 34803646 PLIGEAXYYNDCDB-JGWOGQQGSA-N 295.368 -0.362 0 1 CBAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCc1cnc[nH]1 64513336 IHNXIELTPCFRII-LMLFDSFASA-N 279.296 -0.053 0 1 CBAF COC(=O)[C@H](O)[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1OCc1ccccc1 2356528129 RAAPRDZMRIATKY-ZUDIRPEPSA-N 298.291 -0.816 0 1 CBAF CN1CCN(c2ncc3ncc(=O)n(C)c3n2)CC1 4239029 WDXDUXXCVWPLGE-UHFFFAOYSA-N 260.301 -0.525 0 1 CBAF aggregator CO[C@@]12C[C@H](CNC(=O)c3ccc[nH]3)O[C@@H]1NC(=O)N2 6483248 IZKNAUHOOGPZGV-VHRDEZTHSA-N 280.284 -0.485 0 1 CBAF O=C(O)CN1C[C@H](NC(=O)COc2ccccc2)C1=O 26186086 KFGSUSXMDJSXNM-JTQLQIEISA-N 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COC[C@@H]1C[C@H](NC(=O)C2CCOCC2)[C@H](O)[C@H]1O 2356290573 WUEASQDTTUSZSD-BJDJZHNGSA-N 273.329 -0.714 0 1 CBAF CN1CC(=O)N2CC[C@@H](NC(=O)c3cccs3)[C@@H]2C1=O 2356813248 CEQHLFXLPKQFSL-LDYMZIIASA-N 293.348 -0.081 0 1 CBAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1-c1ccoc1 3600176 VRXUZNFYFJFFPS-VWYCJHECSA-N 294.263 -0.563 0 1 CBAF OC[C@@H]1N[C@@H](CSc2ccncc2)[C@@H](O)[C@@H]1O 26476020 IGIROBRNAOSVNB-UKKRHICBSA-N 256.327 -0.772 0 1 CBAF O=C(O)[C@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2COC[C@@H]2C1=O 49089138 CALLGYMHJJAOLH-YIZRAAEISA-N 279.252 -0.963 0 1 CBAF COc1cc([C@@H](O)[C@@H](C(=O)O)C(CO)CO)ccc1O 95589184 YRZVVDHUZVXLCS-NWDGAFQWSA-N 286.280 -0.264 0 1 CBAF C[n+]1cn(CCCCC(=O)O)c2nc(N)nc(O)c21 103292849 LUGNVBTVXRDVFF-UHFFFAOYSA-O 266.281 -0.202 0 1 CBAF C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 197215242 FVJSVPNFQKQHOB-VWJSEBMVSA-N 284.308 -0.436 0 1 CBAF C[C@]1(O)C[C@]2(O)[C@@H]3[C@@]1(C)O[C@]1(C)O[C@@]2(C)O[C@]31O 2356840242 MPERTYMTWBNYSB-YHLFSKEZSA-N 258.270 -0.541 0 1 CBAF O=c1c2ccsc2ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 6119215 KTDLTNGIIOXIRK-KCGFPETGSA-N 284.293 -0.931 0 1 CBAF OC[C@H]1O[C@@H](n2ccc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O 29057900 OYPIKKDDJHSVOA-KCGFPETGSA-N 283.309 -0.295 0 1 CBAF CO[C@H]1O[C@@H](CO)[C@@H](Sc2ccccn2)[C@@H](O)[C@H]1O 40519593 YCATXUWYPZPSFW-CFVLRQLYSA-N 287.337 -0.372 0 1 CBAF NC(=O)CN1C[C@@H](O)c2ccccc2S1(=O)=O 299850189 BCYNBASAOBNZAN-MRVPVSSYSA-N 256.283 -0.790 0 1 CBAF COCCN[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccco2)[C@H]1O 2356826049 HVNATCLDQHXUPQ-HTOAHKCRSA-N 298.339 -0.542 0 1 CBAF OCC(CO)OCn1cnc2c(O)n3ccnc3nc21 5975119 LALVOXSZIAXMQY-UHFFFAOYSA-N 279.256 -0.888 0 1 CBAF CCOC(=O)[C@@H]1C=C(C)[C@@H](O)[C@H]2OC/C(=C\CO)[C@@]12O 42891708 RXFMLZFQXNVZJG-POBGHTJOSA-N 284.308 -0.465 0 1 CBAF O=P(O)(O)OC[C@H]1O[C@@H](n2ccnc2)C[C@@H]1O 58638439 YJJFDZQLJDAGPJ-XLPZGREQSA-N 264.174 -0.359 0 1 CBAF in-vitro C[C@@H]1CC(=O)[C@@]2(O)[C@]13CC(=O)OC[C@]2(C)[C@@](C)(O)C(=O)C3 95914143 UXSLPZBFZDNZJH-WMNSZERYSA-N 296.319 -0.010 0 1 CBAF biogenic,in-vitro CCCNC1=N[C@H]2[C@H](C[C@H](C(C)(C)O)[C@@H](O)[C@@H]2O)O1 205672569 BYHHXHUHUBAMAS-LADJIXMOSA-N 272.345 -0.378 0 1 CBAF CN1CCN(NCCn2cnc3c(N)ncnc32)CC1 299834373 LIUGNAFAONUCKO-UHFFFAOYSA-N 276.348 -0.840 0 1 CBAF CCCCN=c1[nH]c(=N)[nH]c2c1CCN(S(C)(=O)=O)C2 1857652526 FTRJUBMKMXPUHL-UHFFFAOYSA-N 299.400 -0.159 0 1 CBAF COC[C@@]1(CNC(=O)C2CCOCC2)C[C@H](O)[C@H](O)C1 2356301590 NURYUPXRMNTGJN-DABQJJPHSA-N 287.356 -0.322 0 1 CBAF Cc1cc(O)cc(O)c1C(=O)O[C@H](C)[C@H](O)[C@@H](O)CO 2356398192 NGVFCDKVOUWTPW-VHRDEZTHSA-N 286.280 -0.334 0 1 CBAF CCc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 3787120 ONBZWIKPRXQNFE-DJLDLDEBSA-N 272.326 -0.544 0 1 CBAF Nc1nc(Cl)c2nnn([C@@H]3C[C@H](O)[C@H](CO)C3)c2n1 5045529 AAPYTIHMITVQNC-ZLUOBGJFSA-N 284.707 -0.239 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1CS[C@@H](CO)O1 26579560 GOIOKJULSNLSBB-WDSKDSINSA-N 253.287 -0.011 0 1 CBAF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc(O)c2)C1 29562933 CESVIUUKFCMVHO-ZWNOBZJWSA-N 280.280 -0.167 0 1 CBAF CC[C@H](C)[C@@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O 95617756 PFUZINYUQIJPNG-ACLDMZEESA-N 259.306 -0.805 0 1 CBAF endogenous,in-man NCCCC[C@@H](N)C(=O)NC(CC(=O)O)=C(O)O 100387402 AFRMUGBNXKUXOF-ZCFIWIBFSA-N 261.278 -0.681 0 1 CBAF endogenous,in-vitro Nc1nc2nc(SCCN3CCOCC3)[nH]c2c(=O)[nH]1 169308496 VGGRGMWZNMQBLL-UHFFFAOYSA-N 296.356 -0.347 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CCO)[C@@H](O)[C@H]1O 200913702 QEXZQCBJBLNADX-BBBLOLIVSA-N 295.274 -0.709 0 1 CBAF C[C@@H]1CN1C[C@H](O)C[C@H]1C[C@H]1COC(CO)CO 253636178 PSPWSRPCQAOTFF-GRJWACCOSA-N 259.346 -0.553 0 1 CBAF O=C(NC[C@@H]1OC[C@H](NC2COC2)[C@H]1O)c1ccccc1 2356527936 LRGKDYARKAMKGQ-MELADBBJSA-N 292.335 -0.467 0 1 CBAF CO[C@]1(Cc2ccc(O)cc2)CO[C@@H]2[C@H](O)CO[C@@]21O 2356788282 BZZBGNAEUZKUGP-SYQHCUMBSA-N 282.292 -0.202 0 1 CBAF Nc1ccnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1 5542376 NFSMISQRIPNDDE-CIUDSAMLSA-N 250.258 -0.346 0 1 CBAF O=c1[nH]c(=O)n([C@H]2C=C(CO)CO2)cc1Br 27894163 RWXFRQPBJSSESR-SSDOTTSWSA-N 289.085 -0.253 0 1 CBAF O=C(O)[C@@H](O)[C@H](O)c1nc2cnc(Cl)[nH]c-2n1 586887616 IOZIDRJBFBNZHT-IMJSIDKUSA-N 258.621 -0.563 0 1 CBAF N=C(N)NC[C@H](O)CCNC(=O)C=Cc1ccc(O)cc1 2356434647 ZOASRUGREWIJSO-GFCCVEGCSA-N 292.339 -0.244 0 1 CBAF Cc1cn([C@H]2C[C@H]3COC[C@@]3(CO)O2)c(=O)[nH]c1=O 27104760 KACNDXZWIOBPDX-YGOYTEALSA-N 268.269 -0.859 0 1 CBAF CC(=O)OC[C@H](CC(C)C)NC(=O)[C@H](N)CC(=O)O 27656756 UUYVKNODXQULIJ-VHSXEESVSA-N 274.317 -0.118 0 1 CBAF C[C@]1(O)[C@H](c2c[nH]c3c(N)ncnc23)O[C@H](CO)[C@H]1O 28825646 VSRVOUHVTCCDMM-NUBDZMHLSA-N 280.284 -0.916 0 1 CBAF CC(=O)O[C@@H]1C[C@H](O)[C@]23CC[C@@H](O)C[C@H]2[C@H]1[C@H](O)OC3 45391364 QYQKUONPCRSOTF-MFVQWFCYSA-N 286.324 -0.205 0 1 CBAF COCCNS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C 215365197 DAGNZAVXPYSSEP-UHFFFAOYSA-N 292.317 -0.334 0 1 CBAF CNc1ncnc2c1ccn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O 473171798 VSFVETUARRCRFM-MXWKQRLJSA-N 294.286 -0.035 0 1 CBAF COCCOCC1(CNC(=O)C2CC2)C[C@@H](O)[C@H](O)C1 2356300290 HUTOHYICWDGSEO-VXGBXAGGSA-N 287.356 -0.322 0 1 CBAF CC[C@@H](C)[C@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21 5092872 ICMJHKHITZRDSC-MVIOUDGNSA-N 256.262 -0.524 0 1 CBAF CC(=O)Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1 5856569 NKMKJZRNUUXFOB-BDAKNGLRSA-N 271.298 -0.218 0 1 CBAF COc1ccccc1SC[C@@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O 26492806 XVNHYTNXHYJZDI-RBJBARPLSA-N 285.365 -0.158 0 1 CBAF COCc1cn([C@@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27884935 COJTYIQNEVYMHF-YIZRAAEISA-N 288.325 -0.960 0 1 CBAF Cc1cn([C@H]2C[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]c1=O 29549581 FIGPROBREMXEOO-GJMOJQLCSA-N 276.239 -0.605 0 1 CBAF O=C(Cn1cnc2ccccc2c1=O)[C@H]1NCC[C@@H]1O 73198210 GZLWRWNCXNHIFE-AAEUAGOBSA-N 273.292 -0.312 0 1 CBAF COc1cccc(CCn2nc(O)c(=O)[nH]c2=O)c1 143801041 MJSHZASASKWUBV-UHFFFAOYSA-N 263.253 -0.112 0 1 CBAF CC(=O)OC[C@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@@H]2C(=O)O 169312668 BORYGZNLIYBAIO-NKIIXMILSA-N 256.210 -0.342 0 1 CBAF O=C(O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 3897412 QNUBRHYSSHJWDH-ZRUFSTJUSA-N 269.253 -0.764 0 1 CBAF Cn1c(=O)n2n(c1=O)[C@@H]([S@@](=O)c1ccccc1)C2 4614060 UZKXFVPLDGUCAU-NIVTXAMTSA-N 265.294 -0.332 0 1 CBAF COC(=O)C[C@H](SCCO)n1cc(C)c(=O)[nH]c1=O 6523464 JRXZTKOCDRURKC-QMMMGPOBSA-N 288.325 -0.368 0 1 CBAF CC[C@@H]1CC[C@]2(O)OC[C@H]3C(=O)[C@]2(O)[C@H]1O[C@@H]3O 14588223 QCQXKQQKNBNWGY-QWNZBCQASA-N 258.270 -0.841 0 1 CBAF CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1N[C@H]1C(=O)O 26834317 MJBIERWHRWYNJZ-HBNTYKKESA-N 299.371 -0.286 0 1 CBAF CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC)ncnc32)O1 34800764 HHCGVVLQOZFLBA-KEHGIVTQSA-N 292.299 -0.738 0 1 CBAF NC(=O)c1n[nH]c(-n2cc(C3(O)CCCC3)nn2)n1 40565158 RBNRICMREDHDBI-UHFFFAOYSA-N 263.261 -0.754 0 1 CBAF CN(C)C1=N[C@H]2[C@H](O[C@H](C(F)F)[C@@H](O)[C@@H]2O)S1 200872189 KBXUKXMJHZMGPE-KYGLGHNPSA-N 268.285 -0.269 0 1 CBAF C[C@](O)(CO)CCO[P@@](=O)(O)OP(=O)(O)O 13491791 FCVPEIMZQOLFMU-RXMQYKEDSA-N 280.106 -0.654 0 1 CBAF Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]1 27620454 XLVOEODWHRRGAV-PBXRRBTRSA-N 283.313 -0.941 0 1 CBAF O=c1cccccc1N1CCN(C[C@H](O)CO)CC1 27993007 CYIKHSVQHDFERB-LBPRGKRZSA-N 264.325 -0.478 0 1 CBAF CCCn1c(=O)c(NC(C)=O)c2n(c1=O)CCN2 82204801 WXEOPGKFGYOIGW-UHFFFAOYSA-N 252.274 -0.196 0 1 CBAF NCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 142114686 PDZHSBDSNZHYMM-ZIQFBCGOSA-N 295.401 -0.961 0 1 CBAF OCCCCCCCC[C@H](O)[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 2356753271 IXMOEKXFFGCKRB-IKOXMDCHSA-N 291.388 -0.875 0 1 CBAF Cc1nc2ncnn2c2c1CCN2CCOCCO 28018286 JJLOCALVMDGCCN-UHFFFAOYSA-N 263.301 -0.196 0 1 CBAF CCOC(=O)Cc1cc(=O)oc2nc(O)[nH]c(=O)c12 34605081 XUBRDABNROSMDT-UHFFFAOYSA-N 266.209 -0.313 0 1 CBAF O=C(/C=C/c1ccccc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 34657382 NIHVEXVFJPSMNX-MBMOEBRPSA-N 280.276 -0.318 0 1 CBAF O=C1NC(NCCO)=N/C1=C\c1c[nH]c2ncccc12 40411939 OIGWGLIBSOWNTB-POHAHGRESA-N 271.280 -0.029 0 1 CBAF CN(C)C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N(C)C 209675031 HAOIGKKFGYYIHZ-YUMQZZPRSA-N 294.446 -0.801 0 1 CBAF Nc1ccc2c(=O)n([C@H]3CCC(=O)NC3=O)nnc2c1 1857554754 SPBMEUGIUHPHER-VIFPVBQESA-N 273.252 -0.649 0 1 CBAF OCCCCCCCC[C@H](O)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O 2356753270 IXMOEKXFFGCKRB-HTOAHKCRSA-N 291.388 -0.875 0 1 CBAF CC1(C)N=C(N)N=C(N)N1c1cccc(S(N)(=O)=O)c1 13740713 HLHOSDQNPZMKJD-UHFFFAOYSA-N 296.356 -0.481 0 1 CBAF NC(=O)NCCNC[C@H](O)COc1ccc(O)cc1 26958190 BUGLYSYLIDIUFI-JTQLQIEISA-N 269.301 -0.610 0 1 CBAF C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@]1(C)F 58650447 NFSUCTBKGLONBU-IJJXPJNWSA-N 297.290 -0.223 0 1 CBAF CNc1nc(N2CCN(C)CC2)nc2c1CCNCC2 96928116 PCMCWWDIYXRPNQ-UHFFFAOYSA-N 276.388 -0.042 0 1 CBAF N[C@H](CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100386571 GTIASILWVZVLKM-SSDOTTSWSA-N 284.272 -0.454 0 1 CBAF endogenous,in-vitro N=c1[nH]c2nc(C[C@@H](O)CC(=O)O)nc-2c(Cl)[nH]1 586886986 CSLSUZQMQGSVRU-GSVOUGTGSA-N 271.664 -0.251 0 1 CBAF C[C@@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 1857585222 JQQZRLRIXNBNGH-VECUTGAWSA-N 281.308 -0.714 0 1 CBAF Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C=C2F)c(=O)[nH]1 6585329 LJAAWMWECCZAGK-AJAUBTJJSA-N 267.220 -0.555 0 1 CBAF COC(=O)[C@@H]1NS(=O)(=O)c2ccsc2C1=O 13732016 OLHKRPWLEAXNLX-RXMQYKEDSA-N 261.280 -0.236 0 1 CBAF N[C@@H](CNC(=O)[C@@H]1O[C@H]1C(=O)c1ccccc1)C(=O)O 87723532 WVLJTAQMTPKUCQ-INTQDDNPSA-N 278.264 -0.835 0 1 CBAF CCOC(=O)CC[C@@H]1NC(=O)[C@H](C(C)C)NC1=O 201297361 UNLFEDZPVIKUFK-WPRPVWTQSA-N 256.302 -0.031 0 1 CBAF C[C@@H]1CC=C2[C@@]13C[C@@]1(O)O[C@@H](OC[C@@]2(CO)[C@]1(C)O)[C@@H]3O 2356401826 PSCSUOIMGQWXQN-LETGGJNMSA-N 298.335 -0.492 0 1 CBAF CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)O)/C(Cl)=C/C(=O)O 13368058 LIRMHXHUVGJKBB-IZOSAOGQSA-N 278.692 -0.254 0 1 CBAF in-vitro CC(=O)OC[C@H](NC(=O)[C@H](N)CC(C)C)P(=O)(O)O 26295439 RNRBIPNYQNVJNO-RKDXNWHRSA-N 296.260 -0.457 0 1 CBAF Nc1ncc2ncn([C@@H]3CO[C@H](CO)[C@@H](O)C3)c2n1 27900058 OWVQJTCUGMDRQE-CNUIFLNQSA-N 265.273 -0.908 0 1 CBAF CCNC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O 40511507 OAKRHZSLVOXPCP-KXUCPTDWSA-N 269.301 -0.897 0 1 CBAF CC[C@@H](O)Cc1nc(N)c2nc(-n3nccn3)n(C)c2n1 96908112 AHNTZNKPFIDJQY-SSDOTTSWSA-N 288.315 -0.160 0 1 CBAF 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CC[C@H](C)[C@]12NC(=O)[C@]3(O)C(=O)C[C@@](C)(O[C@H]31)O2 2356783260 KZYRZXGZPHCPCN-KHRQHWHKSA-N 255.270 -0.306 0 1 CBAF NC(=O)CC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 254133900 FHBPKFKTFKDXTK-WFADCGHZSA-N 294.307 -0.264 0 3 CBAF Nc1c2ncn([C@H]3O[C@@H](CO)C[C@@H]3F)c2nc[n+]1[O-] 1619795 VLDFUMAFLVDAFM-KORWRZNCSA-N 269.236 -0.735 0 1 CBAF N[C@H](CC(=O)O)C(=O)NCC(=O)OC1CCCCC1 27648015 DUJNVKBCCRBEOS-SECBINFHSA-N 272.301 -0.220 0 1 CBAF C[C@@H](NP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)O 6032463 UGGHNDGDVCUWQX-RITPCOANSA-N 266.190 -0.867 0 1 CBAF O=c1[nH]cnc2c1ncn2[C@@H]1CS[C@H](CO)O1 9707387 NWAMVXFWUIMGLW-NTSWFWBYSA-N 254.271 -0.300 0 1 CBAF O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2s1 17303307 IHLGCRTYBDAHIA-ZYUZMQFOSA-N 299.304 -0.503 0 1 CBAF Nc1nc(Cl)nc2c1ncn2[C@@H]1CO[C@@H](CO)O1 27194087 PIGAIMDIRINNKI-CRCLSJGQSA-N 271.664 -0.074 0 1 CBAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)S2)cc1C1CC1 27873641 HTWHBUHWCYXDGV-LPEHRKFASA-N 284.337 -0.229 0 1 CBAF Nc1cccc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 28219126 DFNBVHDKNMLJFQ-IELRGYKMSA-N 265.269 -0.770 0 1 CBAF N[C@H](Cc1c[nH]cn1)C(=O)NC(CCC(=O)O)=C(O)O 69486978 ZEKHAUDCFRBDFW-SSDOTTSWSA-N 284.272 -0.454 0 1 CBAF endogenous,in-vitro CCC1=NC[C@@H](O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1 96902910 DRVSFKQXFDEPSX-YSSBGUOXSA-N 296.327 -0.209 0 1 CBAF C/C=C\S[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 147573170 IMDMJJAEVKFIJE-BNJKNOPPSA-N 276.314 -0.028 0 1 CBAF N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCCCC(=O)O 169319084 HUUADXVGZMURDF-YPMHNXCESA-N 280.324 -0.102 0 1 CBAF C[C@H]1CCC/C=C\[C@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=C/C(=O)O1 238772771 ZNOJFQLCZXJAPX-CCMFWZPPSA-N 286.324 -0.342 0 1 CBAF Cc1cn([C@@H]2O[C@H](CO)[C@H](F)[C@@H]2F)c(=O)nc1N 253691684 HAFFSVHKXUYWPX-UTSKPXGSSA-N 261.228 -0.300 0 1 CBAF N=C(N)c1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1 586887066 DJVOLRPDLHEDPC-IUCAKERBSA-N 250.258 -0.766 0 1 CBAF COC[C@@H]1C[C@H](NCc2cccnc2)[C@H](O)[C@H]1O 2356441151 HRYZMFXMPYWHGO-CYDGBPFRSA-N 252.314 -0.072 0 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PFUZINYUQIJPNG-ZKWXMUAHSA-N 259.306 -0.805 0 1 CBAF endogenous,in-man COc1nc(CC(C)=O)nc(OC)c1C[C@@H](O)CO 26508850 FIUUKQCNSVHYNM-MRVPVSSYSA-N 270.285 -0.479 0 1 CBAF NC(=O)c1ncn([C@H]2C=C[C@@H](CP(=O)(O)O)C2)c1N 31853868 SREADRHIUHVXGY-RQJHMYQMSA-N 286.228 -0.141 0 1 CBAF CSCC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O 584879842 FCRRXNPTDLSVEX-YEPSODPASA-N 292.357 -0.806 0 1 CBAF in-vitro CNC(=O)[C@H](C1CC1)N1CCC[C@H]1C(=O)N1CCOCC1 2356412675 XNTDIOVFTGQXOM-STQMWFEESA-N 295.383 -0.166 0 1 CBAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2NCC[C@@H]2N1C 2356818157 DQUVCMYNSXYYQW-YWVKMMECSA-N 255.318 -0.900 0 1 CBAF C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@@H]12 6037046 WKDDRNSBRWANNC-CHKWXVPMSA-N 272.326 -0.414 0 1 CBAF in-vitro N[C@@H](CC[S@](=O)CCCCC(=O)O)C(=O)O 36185106 ZSHSESJHAONGRC-GYKQLYQFSA-N 251.304 -0.208 0 1 CBAF OC[C@H]1O[C@H](OCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 72110136 QHNJVZUXAYIKTA-MRLBHPIUSA-N 298.335 -0.564 0 1 CBAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CN(C)C)[C@@H](O)[C@@H]2O1 2356294354 OPFAKCVWGWHGCT-APLVYKGISA-N 286.372 -0.252 0 1 CBAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cncn2)[C@@H]1O 2356294886 FEJFZRSFQKOUCG-NZFPMDFQSA-N 297.315 -0.989 0 1 CBAF O[C@@H]1[C@H](O)O[C@H](Cn2cc(C3=CCCCC3)nn2)[C@@H]1O 87613097 KCIDTIHTVIOTSC-MROQNXINSA-N 281.312 -0.326 0 1 CBAF COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCCCN 96917183 JPUZVQADCCFSOS-QWRGUYRKSA-N 297.359 -0.934 0 1 CBAF CC=C(C)C(=O)OC[C@@H]1[C@H](O)CN2CC[C@@H](O)[C@H]12 2356389591 AHEFJHUJTOUGNG-KKOKHZNYSA-N 255.314 -0.078 0 1 CBAF Nc1nc(F)c2ncn(/C=C3/CC3(CO)CO)c2n1 38145081 HZCOCXVXPHTSQM-KXFIGUGUSA-N 265.248 -0.237 0 1 CBAF CO[C@@H]1O[C@H](CO)[C@H](Sc2ccccn2)[C@@H](O)[C@H]1O 253713967 YCATXUWYPZPSFW-BRANHHFCSA-N 287.337 -0.372 0 1 CBAF Nc1nc(O)c2nc([C@H](O)C3CCOCC3)[nH]c2n1 586915091 AMKRDWZMTPMUBA-SSDOTTSWSA-N 265.273 0.101 0 1 CBAF CC(=O)CCCn1c(=O)c2c(ncn2C)n(C)c1=O 13652419 NSVYGIIKCJGYIO-UHFFFAOYSA-N 264.285 -0.197 0 1 CBAF NS(=O)(=O)c1cc2c(s1)[C@H](O)CC[S@]2=O 27657167 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C[C@H]1O[C@H](NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 13147318 WEASWRDFMRNHED-CYDRSHDDSA-N 267.325 -0.354 0 1 CBAF C[C@@H](CO)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@@H]1CC[C@@]3(CO)C[C@@]13[C@@H]2O 197410972 CDHVUVGZJHHASH-QJEBFHEISA-N 282.336 -0.074 0 1 CBAF COC(=O)c1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2c1 586888377 KCSWAYASCYIVPC-BDAKNGLRSA-N 280.236 -0.172 0 1 CBAF CNS(=O)(=O)NCc1nc2ccc([C@@H](N)N=O)cc2[nH]1 586941900 FUIJXLWRRRFTBB-JTQLQIEISA-N 298.328 -0.160 0 1 CBAF CC(C)C[C@H](N)C(=O)N[C@H](CCC(=O)O)P(=O)(O)O 26285823 TYTUMDUXGAGYCB-YUMQZZPRSA-N 296.260 -0.155 0 1 CBAF CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1OC(C)C 34219326 QWEIYNCSFWAONZ-JVUFJMBOSA-N 259.258 -0.398 0 1 CBAF O=c1cc[nH]c2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc12 64539707 IKAALXOTPNGAQP-OSAQELSMSA-N 290.319 -0.574 0 1 CBAF O=P(O)(O)O[P@](=O)(O)OCCCCO 98207789 OLLDOFHGCGXIPA-UHFFFAOYSA-N 250.080 -0.015 0 1 CBAF in-vitro O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2s1 263598830 IHLGCRTYBDAHIA-DOLQZWNJSA-N 299.304 -0.503 0 1 CBAF Nc1nc(=O)n([C@@H]2CC(F)(F)[C@H](CO)O2)cc1F 13524530 GASVLOLKVYHJRB-WDSKDSINSA-N 265.191 -0.120 0 1 CBAF C[C@@H](O)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1n1cncn1 17217665 RCYVHQQOBKRIMQ-MKHNBGRSSA-N 293.283 -0.962 0 1 CBAF N[C@H](N=O)c1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1 586894192 YRMDIIGGFKRIDB-IWSPIJDZSA-N 280.240 -0.235 0 1 CBAF NC(=S)NN[C@@H](c1ccc(O)cc1)n1cnnn1 1857533601 OYNRHKKNXXCEJU-MRVPVSSYSA-N 265.302 -0.737 0 1 CBAF OC[C@@H]1O[C@@H]2[C@H](NC(=S)N2c2ccccc2)[C@H](O)[C@H]1O 254096192 OPEHEXKYECGVRI-KZZRWZIVSA-N 296.348 -0.811 0 3 CBAF O=C1CCC[C@@H]2[C@@H]3C[C@H](O)CN4CCC[C@@](O)(CN12)[C@H]34 33830779 BYQQDLUCCAZYJO-ZZVJUGKHSA-N 280.368 -0.043 0 1 CBAF biogenic,in-vitro CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)O 72178240 NLYYHIKRBRMAJV-GUBZILKMSA-N 285.344 -0.450 0 1 CBAF C[C@]12O[C@H]1[C@@H](O)C(Br)=C(CO)[C@@H]2O 169355953 YVRHVBINQMVCBC-DKXJUACHSA-N 251.076 -0.479 0 1 CBAF Nc1nccc2c1ncn2[C@H]1C[C@@H](CO)[C@@H](O)[C@H]1O 914431460 XNJHAZWZQGXOSC-GZELUMCTSA-N 264.285 -0.711 0 1 CBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](N(C)C)[C@H]1O 2356295085 FOIVNPDJDNJPRG-ZIQFBCGOSA-N 253.302 -0.221 0 1 CBAF CCC=CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356536644 OZIPFYKAIOOVEJ-LVEVGFFFSA-N 262.302 -0.841 0 1 CBAF CC[C@@H](SC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O 26994292 RWSHSVFVUKQBMI-QYLTUAQSSA-N 296.341 -0.963 0 1 CBAF N=C(N)Nc1nc(CSCCC(=N)NC(N)=O)no1 27995732 VNVBBZVKUKQVSN-UHFFFAOYSA-N 286.321 -0.356 0 1 CBAF C[C@@H]1N[C@@H](C(=O)NCc2ccccc2)[C@H](O)[C@@H]1O 95920550 RJAKCSBNEIOVPB-GMNPVEAJSA-N 250.298 -0.615 0 1 CBAF in-vitro O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)O2)cc1Br 3842546 PLHVEYZUKLKVIO-WDSKDSINSA-N 293.073 -0.837 0 1 CBAF Cc1cc(=O)n(CCOCP(=O)(O)O)c(N)n1 29560865 SUXAJZOCNRNJFX-UHFFFAOYSA-N 263.190 -0.714 0 1 CBAF OC[C@H]1O[C@@H](c2n[nH]c3c(Cl)ncnc23)[C@H](O)[C@@H]1O 32138107 QQSLLJOUCAQVSX-KSYZLYKTSA-N 286.675 -0.840 0 1 CBAF N[C@H](CCC(=O)O)C(=O)NC(CCC(=O)O)=C(O)O 69486823 CARWHMRMEOGBJA-RXMQYKEDSA-N 276.245 -0.555 0 1 CBAF endogenous,in-vitro CCC(=O)N[C@H]1C=C[C@H](CC(=O)OC)O[C@H]1CO 95677033 FSRWVHNAALREIT-UTLUCORTSA-N 257.286 -0.240 0 1 CBAF O=C(O)[C@@H]1C[C@@H]2CC[C@@H](OS(=O)(=O)O)C[C@@H]2N1 98209616 LLXVNHJENHJBBL-YWIQKCBGSA-N 265.287 -0.210 0 1 CBAF in-vitro CC1=CC[C@@]2(O)[C@@]13C[C@@]1(O)O[C@H](OC[C@@]2(C)[C@@]1(C)O)[C@@H]3O 101688693 XCMIQPLGACDHHP-UDSBVESLSA-N 298.335 -0.349 0 1 CBAF COC(=O)[C@H]1[C@H]2C[C@H](O)[C@H](C)[C@H]2[C@H](OC)O[C@H]1O 238783881 XYXONTIQGZKCNH-UYKXVWJOSA-N 260.286 -0.270 0 1 CBAF OC[C@@H]1O[C@H](OCCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 2510077 MLRIJUWUQTVDQE-ZSLBOAEBSA-N 284.308 -0.954 0 1 CBAF in-man N=C(N)NCCCCNC(=O)C(=O)c1ccc(O)cc1 15265479 QZLFEPNLVSJJBQ-UHFFFAOYSA-N 278.312 -0.046 0 1 CBAF COc1ccc(CN[C@@H]2C=C[C@@H](O)[C@@H](O)[C@@H]2O)cc1 28475876 IUNZPGNXWAPJGY-AAVRWANBSA-N 265.309 -0.194 0 1 CBAF O=C(O)[C@]1(O)C[C@H](O)C[C@@H](CP(=O)(O)O)C1 36144339 SWEXPEKCRDSBSH-ATRFCDNQSA-N 254.175 -0.859 0 1 CBAF N=C(N)c1ccc([C@H]2CNCCNCCNCCN2)cc1 40938701 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265.273 -0.994 0 1 CBAF Cc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 64526995 KOZKXBRRWVPGCW-HJQYOEGKSA-N 265.269 -0.649 0 1 CBAF NC[C@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2 169319461 PXBZUORRJMIHQD-WCQGTBRESA-N 253.298 -0.795 0 1 CBAF N[C@@]1(C(=O)O)C[C@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21 203660111 YSOWRGMLMZQSBX-LWEFNAMFSA-N 284.297 -0.602 0 1 CBAF Nc1cc2nc([C@@H](N)CP(=O)(O)O)[nH]c2cc1N 586923688 ZFECTTGWZQCZGV-LURJTMIESA-N 271.217 -0.095 0 1 CBAF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@H](O)CO)O2 587404917 TUEYXPMXMVSVQK-YPMHNXCESA-N 267.281 -0.373 0 1 CBAF OC[C@H]1O[C@@H](c2cc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O 1772635275 BXYAGWFWFGSNOO-RGDJUOJXSA-N 279.292 -0.317 0 1 CBAF C[C@@H]1CC=C2[C@@]13C[C@@]1(O)O[C@@H](OC[C@@]2(CO)[C@@]1(C)O)[C@H]3O 2356401824 PSCSUOIMGQWXQN-AQIHWUKVSA-N 298.335 -0.492 0 1 CBAF C[C@@H](NC(=O)[C@@H](N)CC(=O)O)NC(=O)N(C)C(C)(C)C 1643526 ACQJWVPNGVNRCD-YUMQZZPRSA-N 288.348 -0.310 0 1 CBAF endogenous,in-man O=c1[nH]c(=S)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F 33505017 GEXRNCMFMLEAFL-RRKCRQDMSA-N 262.262 -0.314 0 1 CBAF CC(=O)N[C@H](C(=O)NCc1ccccc1)n1cnnn1 27078608 VNYLAECZJPCJBP-NSHDSACASA-N 274.284 -0.376 0 1 CBAF CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC#N 29562575 LKXLISJSSLQNBB-IUCAKERBSA-N 266.301 -0.607 0 1 CBAF N[C@H](C(=O)O)[C@H](NC(=O)Oc1ccccc1)C(=O)O 1772573185 XCKFBGGGBUCMGQ-YUMQZZPRSA-N 268.225 -0.360 0 1 CBAF CCNC(=O)N[C@@H]1[C@H](c2ccncc2)C[C@@H](O)[C@@H]1O 2356286095 PZJZRGHKSHHRJL-QCNOEVLYSA-N 265.313 -0.022 0 1 CBAF CCCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(C)C2)C1=O 2356690094 MNQUVGNJVOKRQL-GHMZBOCLSA-N 281.356 -0.725 0 1 CBAF CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1F 13800500 ZUKRISWKQMITIB-UHFFFAOYSA-N 261.278 -0.369 0 1 CBAF O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2s1 17303310 IHLGCRTYBDAHIA-SGIHWFKDSA-N 299.304 -0.503 0 1 CBAF COCCOC[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 27517918 MQRARKWZKYGPMP-LURJTMIESA-N 255.278 -0.779 0 1 CBAF C/C=C/c1cn([C@H]2C[C@@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 27878997 ACSHDTTZFALFTK-DVJRZTGRSA-N 284.337 -0.073 0 1 CBAF CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O 29557599 PNALXAODQKTNLV-JBDRJPRFSA-N 273.333 -0.546 0 1 CBAF CCNC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1O 261146760 OAKRHZSLVOXPCP-UTLUCORTSA-N 269.301 -0.485 0 1 CBAF CC(=O)N[C@H]1[C@@H]2OCCCO[C@@H]2O[C@H]1COC(C)=O 2356445698 KIOHSSWHKYTINT-WHOHXGKFSA-N 273.285 -0.415 0 1 CBAF Nc1ncnc2c1c(Cl)cn2COC(CO)CO 24610 KKAVOEQMQDNHCD-UHFFFAOYSA-N 272.692 -0.006 0 1 CBAF O=c1[nH]c2cccc(CP(=O)(O)O)c2[nH]c1=O 1544518 UOZUJQGSHJMDSB-UHFFFAOYSA-N 256.154 -0.106 0 1 CBAF NC(=O)C[C@H](N)C(=O)NC(Cc1ccccc1)=C(O)O 100386092 AZNMOZGTQSTUMC-VIFPVBQESA-N 279.296 -0.167 0 1 CBAF endogenous,in-vitro CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Cl)cn4[C@@H]3C[C@]21O 169331829 JGPNCSHJRYWTSA-XBWDGYHZSA-N 296.714 -0.090 0 1 CBAF CN(C)S(=O)(=O)CCc1nc2c(O)nc(O)nc2[nH]1 586932280 ZEEVZCYJADWASY-UHFFFAOYSA-N 287.301 -0.802 0 1 CBAF CN(C)Cc1cn([C@@H]2CO[C@@H]3[C@H](O)CO[C@@H]32)nn1 2356316295 UBQUJXUZZVQJMI-GWOFURMSSA-N 254.290 -0.961 0 1 CBAF COC[C@@H]1C[C@H](NCc2nccs2)[C@@H](O)[C@@H]1O 2356757248 XVZPZONFKXFFQQ-OINDSLJFSA-N 258.343 -0.011 0 1 CBAF CCCCOC(=O)C(=O)Nc1[nH]cnc1C(N)=O 13756626 WMCHGBPYKARBDS-UHFFFAOYSA-N 254.246 -0.210 0 1 CBAF Nc1nc(Cl)c2ncn([C@H]3C[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 16998746 YPNCGBSKCXEJKT-DGCAKLBHSA-N 299.718 -0.663 0 1 CBAF COc1ccc(CN[C@@H]2C=C[C@H](O)[C@@H](O)[C@@H]2O)cc1 28475882 IUNZPGNXWAPJGY-XJFOESAGSA-N 265.309 -0.194 0 1 CBAF CCCCN1C(=O)CS[C@H]1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 95557713 UQTMBOILMIBSNH-KLIJAQQISA-N 291.369 -0.831 0 1 CBAF O=C(NCc1ccccc1F)[C@H](CO)N1C(=O)CCC1=O 299855606 AYUFUBISNMWOOB-NSHDSACASA-N 294.282 -0.048 0 1 CBAF NC(=O)c1cn([C@H]2CC[C@@H](CO)O2)c2ncnc(N)c12 5932722 LUXJLFMVHQURFG-POYBYMJQSA-N 277.284 -0.218 0 1 CBAF Nc1ccnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1 27314321 NFSMISQRIPNDDE-HLTSFMKQSA-N 250.258 -0.346 0 1 CBAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCN1CCOCC1 64539305 RPUKEJQAGJDNFN-WRWGMCAJSA-N 298.339 -0.687 0 1 CBAF 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CNc1cn([C@@H]2C[C@@H](CO)C[C@H]2O)c(O)nc1=O 253633997 LQNSAEAQKOFBOA-FTLITQJKSA-N 255.274 -0.705 0 1 CBAF COC[C@@H]1C[C@H](NC(=O)NC(C)(C)C)[C@H](O)[C@H]1O 2356634267 BIWKRLBKLNZPON-XKNYDFJKSA-N 260.334 -0.159 0 1 CBAF O=c1[nH]c(=O)n([C@H]2CO[C@H](CO)O2)cc1C(F)(F)F 29465315 HRUCCLXTXHRWKN-RITPCOANSA-N 282.174 -0.581 0 1 CBAF CC(C)CNC(=O)CNC(=O)c1[nH]ccc(=O)c1O 36519304 CEMLXBMVBDDNQE-UHFFFAOYSA-N 267.285 -0.418 0 1 CBAF C[C@@H]1CNc2c(NCC3CC3)c(=O)n(CCN)c(=O)n21 82211895 PFEDOQLPBPBGAP-MRVPVSSYSA-N 279.344 -0.223 0 1 CBAF O=C(O)[C@H](O)[C@@H](O)c1nc2c(Cl)ncnc2[nH]1 586890855 PJWAIGAIFDTSHW-QWWZWVQMSA-N 258.621 -0.515 0 1 CBAF NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1 1857601901 PPHDAIUDWPTCMT-JTQLQIEISA-N 277.280 -0.213 0 1 CBAF Nc1nc(N)c(Cl)c(OCCOCP(=O)(O)O)n1 27558759 QBUGISJBWNVBKD-UHFFFAOYSA-N 298.623 -0.175 0 1 CBAF Cc1nc(S)c2cnn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49113184 HVMCGQJTVDFXOS-NKIIXMILSA-N 298.324 -0.965 0 1 CBAF O=C1c2nccnc2C(=O)N1CCN1CCOCC1 98082026 PNHVQSRPZBDDAT-UHFFFAOYSA-N 262.269 -0.595 0 1 CBAF NCCOCCOCCc1nc2cc(N)ncc2[nH]1 587246020 JFTFWYDYLDQNPX-UHFFFAOYSA-N 265.317 0.075 0 1 CBAF COc1cc2c3c(c1)O[C@](CO)(C[C@@H](O)CO)[C@@H](C2)C3=O 587452854 VOMGBCCWTKZTIQ-VPJDZLOFSA-N 294.303 -0.083 0 1 CBAF CN(C)c1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17380183 CYLYFNNDWSNWPM-ORXSELOVSA-N 294.311 -0.891 0 3 CBAF O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO)C=C1F 5893413 UWYJNOCGBDXECT-GPXNAGAYSA-N 252.205 -0.137 0 1 CBAF COC(=O)[C@@H](CCC(C)C)NC(=O)[C@H](N)CC(=O)O 27649397 IKKNXYAIKYMBEZ-RKDXNWHRSA-N 274.317 -0.118 0 1 CBAF OC[C@@H]1O[C@@H](Oc2cnc3cccc[c-]23)[C@@H](O)[C@H](O)[C@H]1O 85645544 NJIBMFOYPRUGML-PDWCTOEPSA-N 294.283 -0.868 0 1 CBAF biogenic,in-vitro CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)O)O[C@@H]1CO 95675947 YHTHTGTWYCQHDQ-IVZWLZJFSA-N 272.301 -0.147 0 1 CBAF CCC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1CO 169327289 XOWBPHAUBTURQP-ZAVXEINISA-N 281.268 -0.665 0 1 CBAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@@H]1O 2356287823 QEHIFBFSPXBNKV-NHCYSSNCSA-N 297.359 -0.665 0 1 CBAF N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@H](O)[C@@H]1O 2356397220 JNGVFZXJUXJXAW-VTPLQMEGSA-N 279.340 -0.545 0 1 CBAF CC(C)N[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@@H]1O 2356429810 IQPAJIJKOGFSKA-IJLUTSLNSA-N 287.360 -0.846 0 1 CBAF Nc1ncnc2c1cnn2[C@@H]1C[C@@H](O)[C@@H](CO)O1 17326507 GQDCTRKQKKYCHJ-PRJMDXOYSA-N 251.246 -0.951 0 3 CBAF O=C(O)[C@H]1Cc2c(OCP(=O)(O)O)noc2CN1 13755633 YTTOSSMGBBFJEQ-RXMQYKEDSA-N 278.157 -0.713 0 1 CBAF Nc1ccn(C/C=C\COCP(=O)(O)O)c(=O)n1 28259114 SVMHTAMQZBOXIO-UPHRSURJSA-N 275.201 -0.467 0 1 CBAF Cc1cn([C@H]2O[C@H](CO)[C@@H](F)[C@@H]2F)c(=O)nc1N 29397196 HAFFSVHKXUYWPX-JAKMQLQISA-N 261.228 -0.300 0 1 CBAF CC[C@H](CO)O[C@H](CO)n1cnc2c(N)ncnc21 29569825 VFZLHTGKFOHBHB-HTQZYQBOSA-N 267.289 -0.313 0 1 CBAF NC(=O)CC(NC(=O)[C@H](N)Cc1ccc(O)cc1)=C(O)O 100388616 BTNKYZHUGARKEF-SECBINFHSA-N 295.295 -0.461 0 1 CBAF endogenous,in-vitro Cn1cc(C(=O)NC2CC2)c(OS(C)(=O)=O)n1 103172228 QYJXKVLQGPICRX-UHFFFAOYSA-N 259.287 -0.349 0 1 CBAF C[C@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1n1cncn1 3589402 RCYVHQQOBKRIMQ-OINDSLJFSA-N 293.283 -0.962 0 1 CBAF Nc1ccn([C@H]2C[C@H](O)[C@@](/C=C/Cl)(CO)O2)c(=O)n1 6524765 VNFUANKTFGMHSJ-CNRUIFOESA-N 287.703 -0.411 0 1 CBAF CCCn1nnnc1-c1onc(O)c1C[C@@H](N)C(=O)O 13643773 LMHQGZRURJLIHN-ZCFIWIBFSA-N 282.260 -0.602 0 1 CBAF OC[C@H]1N[C@H](CSc2ccncc2)[C@@H](O)[C@@H]1O 26476036 IGIROBRNAOSVNB-GWOFURMSSA-N 256.327 -0.772 0 1 CBAF Nc1nc(=O)n([C@H]2C[C@@H](CO)[C@H](O)C2)cc1Cl 40843906 YSKSOHAKIWQKDW-VMHSAVOQSA-N 259.693 -0.217 0 1 CBAF CCCOCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O 45506596 FIFMTBYAVBDNBK-UPJWGTAASA-N 289.372 -0.102 0 1 CBAF CN(C)CC(=O)N[C@H]1CC[C@@H](CC(=O)O)O[C@H]1CO 95871760 JWXYAXWCJQGBIF-GUBZILKMSA-N 274.317 -0.953 0 1 CBAF CC(C)[C@@]12CC[C@@]3(C)[C@@H]4[C@@H]1[C@H](O[C@H]2[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]4O 101248590 CRBWEDKDTOOHHE-RZLFSSCGSA-N 298.379 -0.101 0 1 CBAF CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(N)=O 220104860 UOPNUUAYTVRJLS-UWVGGRQHSA-N 258.366 -0.541 0 1 CBAF O=C1COc2cc3[nH]c([C@H](O)[C@H](O)CO)nc3cc2N1 586886851 CEYIQMFZGLGEOT-LDYMZIIASA-N 279.252 -0.720 0 1 CBAF OCC1(CNCc2cccnc2)C[C@@H](O)[C@H](O)C1 2356300481 MLZNMRAWACWABT-VXGBXAGGSA-N 252.314 -0.335 0 1 CBAF COC(=O)[C@@H](CSCC(=O)O)N1C(=O)C[C@@H](C)C1=O 2356326514 XGOZKMUGJUCPHS-RNFRBKRXSA-N 289.309 -0.259 0 1 CBAF OC[C@H](O)[C@@H](O)Cc1cncc(-c2ccco2)n1 2356718462 WXTWEWUEEGJPHB-QWRGUYRKSA-N 250.254 -0.007 0 1 CBAF CN(CCc1ccccn1)[C@@H]1[C@H](CN)O[C@@H](CO)[C@H]1O 2356821641 GDDOVTPQFJDTGS-IGQOVBAYSA-N 281.356 -0.996 0 1 CBAF O=C(O)COCCOCC(CC(=O)O)CC(=O)O 2356838613 MBNNMBGKEOZFHX-UHFFFAOYSA-N 264.230 -0.330 0 1 CBAF CNS(=O)(=O)NNS(=O)(=O)c1ccc(F)cc1 1625014 HFFHGNFDEULGCM-UHFFFAOYSA-N 283.306 -0.927 0 1 CBAF CCCCOC(=O)[C@H](C)NC(=O)[C@H](N)CC(=O)O 27654407 JNWIMJINJFXCOG-JGVFFNPUSA-N 260.290 -0.364 0 1 CBAF N[C@@H](CC(=O)N1CCC[C@H]1CO)C(=O)N1CC[C@H](F)C1 40421530 ILJYUXRUUMGHRE-DCAQKATOSA-N 287.335 -0.743 0 1 CBAF CSC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@H]1O 58541400 PLIGEAXYYNDCDB-MUDVNKCMSA-N 295.368 -0.362 0 1 CBAF COc1cncc2nc(CNCCNCC(=O)O)[nH]c12 587228737 GNKCXCHUTVYDSN-UHFFFAOYSA-N 279.300 -0.270 0 1 CBAF Cn1c(=O)c2c(nnn2[C@@H]2CCCC[C@H]2O)n(C)c1=O 12405683 NBGNVUOTPWSQOT-HTQZYQBOSA-N 279.300 -0.695 0 1 CBAF COC1=C(OC)[C@H]([C@H](COC(C)=O)OC(C)=O)OC1=O 29416284 XJBVOZILOBKRIF-IUCAKERBSA-N 288.252 -0.089 0 1 CBAF OC[C@H]1O[C@@H](C/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O 40834914 SQOALYHXVGIYOV-FFKRWMOOSA-N 280.320 -0.068 0 1 CBAF C[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO 40918968 BEODESUKJMHEJO-RRKCRQDMSA-N 265.273 -0.382 0 1 CBAF CC(=O)NC[C@]1(COc2cnccn2)C[C@H](O)[C@H](O)C1 107430457 QGZJTZLASGJUSI-PTEHBNRSSA-N 281.312 -0.507 0 1 CBAF Cc1cn([C@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(O)nc1=O 263638883 XRMLXZVSFIBRRJ-PHGLEFOZSA-N 252.270 -0.654 0 1 CBAF Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(N)c12 1857540536 RPDBYXPKZLGHPW-UORFTKCHSA-N 279.296 -0.462 0 1 CBAF COC(=O)C1=CO[C@@H]2CO[C@H](O)[C@H]2[C@@H]1CC(=O)O 2356416499 VXAIDVRWSXPHDZ-NQWKUTTKSA-N 258.226 -0.502 0 1 CBAF CC(=O)N[C@@H]1CCN2C(=O)[C@@H]3CCCCN3C(=O)[C@H]12 2356565105 OZFUXYHBBRMEAZ-VWYCJHECSA-N 265.313 -0.513 0 1 CBAF CC=C[C@@H]1C=C[C@H](O)[C@H]2O[C@@]3(C)[C@H](O)[C@]21C(=O)N3OC 2356623301 UYPHRYQQVRKGSZ-DMDLKNQCSA-N 281.308 -0.025 0 1 CBAF C[C@@H]1OC(=O)C=C[C@H](O)[C@H](C)OC(=O)C=C[C@@H]1O 2356644590 LYHFOAGYEICQQA-XKNYDFJKSA-N 256.254 -0.302 0 1 CBAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O)C1CC1 2356732818 YZSQDGKEVJEXSL-MELADBBJSA-N 291.351 -0.174 0 1 CBAF COc1cccc(NC(=O)c2nn[nH]n2)c1C(N)=O 5640604 PQIGONQNHPCLBB-UHFFFAOYSA-N 262.229 -0.441 0 1 CBAF Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1 24957128 SJAGNBCHAAJNEQ-CMPLNLGQSA-N 250.346 -0.234 0 1 CBAF in-vitro C[n+]1cccc2c1CC(P(=O)(O)O)(P(=O)(O)O)C2 26736463 NRWRVZGLUZEMJH-UHFFFAOYSA-O 294.160 -0.339 0 1 CBAF O=C(NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@H]1O)C1CC1 2356287629 MYINRFGPXSFQFB-FRRDWIJNSA-N 284.356 -0.591 0 1 CBAF COCC(=O)NC[C@@H]1OC[C@@H](NCc2cccnc2)[C@H]1O 2356440904 VKTXEGPGWRYJEC-MBNYWOFBSA-N 295.339 -0.938 0 1 CBAF C[C@H](NC(=O)[C@@H](N)CC(=O)O)NC(=O)N1CCCC1 1643519 LDYORJMMAKOHET-SFYZADRCSA-N 272.305 -0.944 0 1 CBAF C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)c(N)nc1=O 33815810 CQNZCIBJFVYWQD-WOPPDYDQSA-N 275.692 -0.634 0 1 CBAF NC(=O)C[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)=C(O)O 100386127 LYTRAGXSLPPPGH-SECBINFHSA-N 295.295 -0.461 0 1 CBAF endogenous,in-vitro CC(=O)Nc1nc(N)nc2c1ncn2[C@H]1CO[C@@H](CO)O1 299826205 FQHFTGIVCKNOHK-RNFRBKRXSA-N 294.271 -0.769 0 1 CBAF COC(=O)c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2n1 586893183 WOEORNCIALVLIU-SFYZADRCSA-N 267.241 -0.869 0 1 CBAF CC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356443196 DEVVKVWCFXPLGG-XHJNMGKDSA-N 298.291 -0.932 0 1 CBAF O=C(O)c1ccccc1NC=C(O)[C@@H](O)[C@@H](O)CO 2356488332 IWWRNEHUCHGFOO-WDEREUQCSA-N 269.253 -0.090 0 1 CBAF CN(C)C(=O)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CN)nn1 2356872246 YQPYIWKBSPBNOP-WCFLWFBJSA-N 292.387 -0.465 0 1 CBAF O=c1nc(NO)c(Cl)cn1[C@H]1C[C@H](O)[C@@H](CCO)O1 27524230 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586889380 KYLMIOZNMCBHHB-XPUUQOCRSA-N 267.241 -0.869 0 1 CBAF Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1 4995558 ZWPYUXAXLRFWQC-HCWXCVPCSA-N 269.236 -0.812 0 1 CBAF CCCC(=O)O[C@@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21 17195026 WFVFQUPBGWFLMB-FRNCOOQWSA-N 290.312 -0.072 0 1 CBAF CCC(=O)OC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(C)C 27655279 KUVLLLZRFZEDPG-RKDXNWHRSA-N 274.317 -0.118 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1O/C(=C\Cl)[C@H](O)[C@H]1O 27723539 CHJNOSMDBFGGQH-WZBHVJJVSA-N 283.675 -0.261 0 1 CBAF NCCCCC(NC(=O)[C@@H](N)CCC(=O)O)=C(O)O 69486853 IVSPFJNLTGEQMP-ZETCQYMHSA-N 275.305 -0.291 0 1 CBAF endogenous,in-vitro O=c1[nH]c(=O)c2scc([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 169308271 JOKCQOXCHHPKOW-RRKCRQDMSA-N 284.293 -0.539 0 1 CBAF O=P(O)(O)C[C@H](O)CCn1cnc2c(O)ncnc21 1911580190 QMNKWJGZCMVUSZ-ZCFIWIBFSA-N 288.200 -0.539 0 1 CBAF CS(=O)(=O)NC[C@@H]1OC[C@H](NC2CCCCC2)[C@@H]1O 2356288211 YKQMRGWVRHHLPB-SRVKXCTJSA-N 292.401 -0.414 0 1 CBAF Nc1nc2c(ncn2[C@@H]2C=C(F)[C@H](CO)O2)c(=O)[nH]1 3589677 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NC(=O)CS[C@H]1Cc2cccc(C(=O)O)c2OB1O 217032407 CLNOUDKLLSGQMB-QMMMGPOBSA-N 281.098 -0.074 0 1 CBAF O=C(O)CC(COCCOCCOCCO)CC(=O)O 2356825286 HRIGDWRZOSHVQG-UHFFFAOYSA-N 294.300 -0.406 0 1 CBAF O=C1[C@H](O)[C@H](CO)O[C@@H](Oc2c[nH]c3ccccc23)[C@H]1O 14517217 AHWQTWBZNABQTO-UZGDPCLZSA-N 293.275 -0.445 0 1 CBAF CC(C)n1c(=O)c(NC(=O)CN)c2n(c1=O)[C@@H](C)CN2 82212543 NEQXCZSFVPAIGM-ZETCQYMHSA-N 281.316 -0.525 0 1 CBAF C[C@@H](OS(=O)(=O)O)[C@H](N)c1nc(C(O)=S)c(O)o1 98208996 ARRKNNQNBGDPEN-GBXIJSLDSA-N 298.298 -0.179 0 1 CBAF in-vitro N=C(Cc1ccccc1)N[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 253645655 MAMAPOLBOJSJGD-WKSBVSIWSA-N 266.297 -0.765 0 1 CBAF COCCc1nccc(C[C@@H]2[C@H](N)C[C@@H](O)[C@H]2CO)n1 2356288425 DDGYFEPGAUYQDU-WUHRBBMRSA-N 281.356 -0.475 0 1 CBAF Nc1nc2c(ncn2[C@@H]2C[C@H](CO)C[C@@H]2O)c(=O)[nH]1 40464986 KJJMTAUXNQEDPR-XVMARJQXSA-N 265.273 -0.994 0 1 CBAF CC(C)NC(=O)N[C@@H]1CC[C@@H](CCN)O[C@H]1CO 95677471 RKCCKXKETMZMSY-AXFHLTTASA-N 259.350 -0.049 0 1 CBAF 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CC(=O)O[C@@H]1OC(=O)[C@@](OC(C)=O)(C(C)=O)[C@@H]1C 27860470 ARMHZPOWEKVCHL-VPFRCSFRSA-N 258.226 -0.041 0 1 CBAF CS(=O)(=O)c1nc(N)c2ccn(COCCO)c2n1 29316895 RYDIAVIQEXQEIW-UHFFFAOYSA-N 286.313 -0.617 0 1 CBAF CN(C)C(=O)C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1 95904490 RVDYDTGJGNSYQY-SDDRHHMPSA-N 282.340 -0.325 0 1 CBAF O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(CCO)cc2[nH]1 586893114 URZMDRNBHCILHV-UWVGGRQHSA-N 266.253 -0.423 0 1 CBAF Cc1cn([C@@H]2O[C@@H](CO)[C@@H](F)[C@@H]2F)c(=O)nc1N 29397190 HAFFSVHKXUYWPX-VOQBNFLRSA-N 261.228 -0.300 0 1 CBAF C[C@@H]1OC(=O)C=C[C@@H]1O[C@@H]1CC(=O)O[C@@H]1[C@H](C)O 96903796 BRMROXXXIVEVKO-DADSOTLSSA-N 256.254 -0.062 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO)[C@H]1F 1911572629 BHBYBYPYUGVDDF-LUTUWXHWSA-N 297.290 -0.978 0 1 CBAF CS(=O)(=O)NC[C@@H]1OC[C@H](NC2CCCC2)[C@@H]1O 2356647118 BRVCEELCUWZHAG-DCAQKATOSA-N 278.374 -0.804 0 1 CBAF CS(=O)(=O)NC[C@@H]1OC[C@@H](NC2CCCC2)[C@H]1O 2356647120 BRVCEELCUWZHAG-OUAUKWLOSA-N 278.374 -0.804 0 1 CBAF CC[C@@H](CS(=O)(=O)CC[C@@H](N)C(=O)O)C(=O)O 29225044 XYMLBPTWMWTSFJ-NKWVEPMBSA-N 267.303 -0.686 0 1 CBAF Nc1nc2nc(C(=O)NCc3ccccn3)cnc2c(=O)[nH]1 72182363 IOVIZPQNGDWMTK-UHFFFAOYSA-N 297.278 -0.380 0 1 CBAF CNS(=O)(=O)NCc1nc2ccnc(O)c2[nH]1 586942955 SEBPOAHMMYFROV-UHFFFAOYSA-N 257.275 -0.783 0 1 CBAF CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](Nc2ccccc2)[C@H]1O 1857573082 UTXFFGZEKCFIGY-UJPOAAIJSA-N 269.297 -0.448 0 1 CBAF CNC(=O)C1(N2CCC[C@@H]2C(=O)NCC2CC2)COC1 2356290594 XFTQCVXVQSECPM-LLVKDONJSA-N 281.356 -0.508 0 1 CBAF COc1cc([C@@H](C)O)c(S(=O)(=O)C[C@@H](C)O)nn1 1655365 SSNFSNALWXNYNT-RNFRBKRXSA-N 276.314 -0.307 0 1 CBAF NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21 5145803 UZGUNKJYYBKXTR-UHFFFAOYSA-N 268.294 -0.318 0 1 CBAF CC(C)C(=O)N[C@@H]1[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21 40918597 RYKITFDVOLSGJL-SANCVJEGSA-N 289.328 -0.643 0 1 CBAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Cl 72177117 VFMXGFVRNQKMTC-WYDQCIBASA-N 298.629 -0.924 0 1 CBAF O=C(O)[C@H](O)[C@H](O)c1nc2c(S)nc(S)nc2[nH]1 586889592 MHEMLMPPBNDARN-STHAYSLISA-N 288.310 -0.591 0 1 CBAF C[C@H](O)CC=CC=C[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@@H]1CO 2356401015 QUDYXYAJFSPMCL-HXNLIRTISA-N 270.325 -0.211 0 1 CBAF COC(=O)[C@@H](O)[C@](O)(Cc1ccc(OC)cc1)C(=O)OC 14658654 ZLMUPNCQNXLFEY-BXUZGUMPSA-N 298.291 -0.324 0 1 CBAF CC(C)OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C 28000557 ALLNLEHUCLZSFQ-WPRPVWTQSA-N 274.317 -0.119 0 1 CBAF NS(=O)(=O)c1cc2c(cc1S)NCNS2(=O)=O 34799864 GODDFNDSOAANHO-UHFFFAOYSA-N 295.367 -0.716 0 1 CBAF COCCN1CCc2c([n+]([O-])c3ccccc3[n+]2[O-])C1=O 100987315 JAFDGUBCUQINLQ-UHFFFAOYSA-N 289.291 -0.249 0 1 CBAF CNCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 198484307 QMSMGCYOGMHVLD-UHFFFAOYSA-N 299.308 -0.261 0 1 CBAF O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)B(O)O1 200122777 TUNXLQIRCXKADN-QWRGUYRKSA-N 292.100 -0.218 0 1 CBAF NC(=O)c1cc2c(O)nc(=O)n(C3CC3)c2nc1N 299832554 PSLNFGVYWZHYIF-UHFFFAOYSA-N 261.241 -0.487 0 1 CBAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O 2356297643 XCFDBRIZMQWLOA-GCHJQGSQSA-N 253.302 -0.093 0 1 CBAF COCCOCC1(CNC(C)=O)C[C@H](O)[C@@H](O)C1 2356705780 DSWZPLOBJBUJDG-QWRGUYRKSA-N 261.318 -0.713 0 1 CBAF O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)C[C@H]2F)cc1Cl 5808077 WSUYCTSQZMMHEW-DVZGVGDCSA-N 264.640 -0.192 0 1 CBAF O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1O 12953214 FOLRUCXBTYDAQK-VVVXUTRGSA-N 268.265 -0.460 0 1 CBAF Nc1nc(N2CCNCC2)nc2nc(-c3ccco3)nn12 13581738 JVGXNLGFJFMKDV-UHFFFAOYSA-N 286.299 -0.229 0 1 CBAF COC(=O)C1=NN=C2N=NNN2[C@@]1(O)C(F)(F)F 1772646095 LACQLGPITYYESK-YFKPBYRVSA-N 266.139 -0.677 0 1 CBAF Cc1cn([C@H]2C=C[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O 27523534 MLXJMXIPJFZZQG-JGVFFNPUSA-N 288.196 -0.524 0 1 CBAF O=c1[nH]cnc2c([C@@H]3C[C@H](O)[C@@H](CO)N3)c[nH]c12 87613264 WJNJWSOKKIBFCE-RNJXMRFFSA-N 250.258 -0.993 0 1 CBAF N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC[C@@H](N)C(=O)O 95617781 XWHWNYMBZXDFRP-MNOVXSKESA-N 293.323 -0.609 0 1 CBAF endogenous,in-man CC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(N)=O 197054302 LJAZXFCZKNPJEG-QWRGUYRKSA-N 286.376 -0.754 0 1 CBAF O=C1COc2cc3[nH]c([C@H](O)[C@@H](O)CO)nc3cc2N1 586886832 CEYIQMFZGLGEOT-GZMMTYOYSA-N 279.252 -0.720 0 1 CBAF NS(=O)(=O)c1c[nH]c(-c2nc3c(O)nncc3[nH]2)c1 586930070 OETIBYCAVIXXKP-UHFFFAOYSA-N 280.269 -0.299 0 1 CBAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cncn2)[C@H]1O 2356628571 YBTLWRBYEFQLDL-APLZJWDSSA-N 254.290 -0.698 0 1 CBAF CC[C@H](C)C(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356728039 XGUOFQJGBKLFKO-IYZUGMNGSA-N 279.358 -0.457 0 1 CBAF O=c1[nH]cnc2c1ncn2C1C[C@@H](CO)[C@H](CO)C1 3626952 MBOBOWQNGJNAEK-YUMQZZPRSA-N 264.285 -0.329 0 1 CBAF OC[C@H]1N[C@@H](CSc2ccncc2)[C@@H](O)[C@@H]1O 5940954 IGIROBRNAOSVNB-LMLFDSFASA-N 256.327 -0.772 0 1 CBAF CC(C)OC(=O)[C@@H](NC(=O)[C@H](N)CC(=O)O)C(C)C 27646934 ALLNLEHUCLZSFQ-SCZZXKLOSA-N 274.317 -0.119 0 1 CBAF Nc1ncnc2[nH]c([C@@H]3C=C(CO)[C@@H](O)[C@H]3O)cc12 40956785 JZDRJOCURZSMTC-QUNWWBBNSA-N 262.269 -0.722 0 1 CBAF O=C(O)C[C@]12O[C@@H]3CCCN[C@@H]3[C@H]1CN[C@@H]2C(=O)O 49808586 WPDCIGBIPXQEHL-IKKWRGQYSA-N 270.285 -0.977 0 1 CBAF COC[C@@H](NCC(=O)O)C(=O)NCc1ccc(O)cc1 95618890 RBFMZJMSICTYCA-LLVKDONJSA-N 282.296 -0.302 0 1 CBAF world CSCCC(NC(=O)[C@H](N)[C@@H](C)O)=C(O)O 100388300 MPGSNAIVKCKPNO-IYSWYEEDSA-N 250.320 -0.151 0 1 CBAF endogenous,in-vitro N[C@H](Cc1ccc(O)cc1)C(=O)NC(CO)=C(O)O 100388718 XJGFYYOAUWSGPC-SECBINFHSA-N 268.269 -0.344 0 1 CBAF endogenous,in-vitro COc1ccc(CCn2nc(O)c(=O)[nH]c2=O)cc1 143870048 DUQTWXDVDOGMRC-UHFFFAOYSA-N 263.253 -0.112 0 1 CBAF C[C@@H]1CN1C[C@H](O)C[C@@H]1C[C@H]1COC(CO)CO 253636176 PSPWSRPCQAOTFF-BGVMXTJQSA-N 259.346 -0.553 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1O[C@@](F)(CO)[C@@H](F)[C@@H]1O 299819005 AYNQNUHSDIGTKO-DERVNVNRSA-N 287.226 -0.706 0 1 CBAF NC(=O)c1cccc2[nH]c(C(=O)N3CC[C@H](N)C3)nc12 1772632228 WHEDMAICUFWICE-ZETCQYMHSA-N 273.296 -0.165 0 1 CBAF Nc1nc(N)c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1 3823018 ATOWTVMXURUQQI-JTGULSINSA-N 283.263 -0.816 0 1 CBAF CCCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 15261387 MTFUIXBAXHURMH-HTQZYQBOSA-N 292.357 -0.109 0 1 CBAF endogenous,in-man CC1(C)[C@](O)(C(=O)O)C[C@@](C)(O)[C@@](C)(O)[C@]1(C)O 95535636 GLAWACPVEOUKAQ-DDHJBXDOSA-N 262.302 -0.515 0 1 CBAF CC(C)NC(=O)N[C@@H]1CC[C@@H](CCN)O[C@@H]1CO 95677477 RKCCKXKETMZMSY-HBNTYKKESA-N 259.350 -0.049 0 1 CBAF OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC/C=C/c2ccccc2)[C@@H]1O 2178319955 OYOIEIRHANZECM-GAWBKMFCSA-N 296.319 -0.484 0 1 CBAF C[C@@H](NC(=O)[C@@H](N)CC(=O)O)NC(=O)N1CCCC1 1643518 LDYORJMMAKOHET-YUMQZZPRSA-N 272.305 -0.944 0 1 CBAF CCC(CC)C(=O)N1N=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O 3941205 TWIKMSBUPNVIPQ-KOLCDFICSA-N 298.343 -0.115 0 1 CBAF C[C@@H](N)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 13671581 UPSXYNJDCKOCFD-YZKWPGIPSA-N 256.258 -0.986 0 1 CBAF NCCN1C[C@H](Cc2cccc(N)n2)[C@H](NCCCO)C1 64448249 FJZBWGMMXLZYLZ-GXTWGEPZSA-N 293.415 -0.563 0 1 CBAF CCC(=O)N[C@@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO 95677084 RKZMUCFCOIAGGT-IVZWLZJFSA-N 259.302 -0.016 0 1 CBAF Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)ccc12 114629813 VFVKYAHCHWXNNT-KYXWUPHJSA-N 268.248 -0.557 0 1 CBAF C[C@@H]1C[N@]1C[C@H](O)C[C@H]1C[C@@H]1COC(CO)CO 1857534119 PSPWSRPCQAOTFF-CBLPJQPBSA-N 259.346 -0.553 0 1 CBAF OC[C@@H](O)CNCc1nc(O)nc(O)c1Br 1857564211 PGRKCYOZWNJZDX-BYPYZUCNSA-N 294.105 -0.907 0 1 CBAF COC[C@@H]1C[C@H](NC(=O)C2CCOCC2)[C@@H](O)[C@@H]1O 2356290575 WUEASQDTTUSZSD-NNYUYHANSA-N 273.329 -0.714 0 1 CBAF Nc1nc2c(ncn2[C@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]1 13524564 OCAASPACHJUHDN-CRCLSJGQSA-N 287.226 -0.383 0 1 CBAF Cc1c(N)nc(N)nc1OCCOCP(=O)(O)O 27556619 JSPYZDUIKDWUQG-UHFFFAOYSA-N 278.205 -0.520 0 1 CBAF CCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1 28643415 IZFCQGFXMAJMPQ-QWRGUYRKSA-N 283.284 -0.154 0 1 CBAF Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1O 34304842 HNSLUZJFGNTTEV-YZNMAWMESA-N 285.691 -0.297 0 1 CBAF O=C(O)c1ccc(N[C@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1 35000816 QNUBRHYSSHJWDH-YTWAJWBKSA-N 269.253 -0.764 0 1 CBAF NCCNc1nc(N)n2nc(-c3ccco3)nc2n1 73199417 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COc1ccc(CN[C@@H]2C=C[C@H](O)[C@H](O)[C@H]2O)cc1 253638266 IUNZPGNXWAPJGY-RFGFWPKPSA-N 265.309 -0.194 0 1 CBAF C[C@@H](C(=O)N1CCN(C)CC1)N1C(=O)CC(C)(C)C1=O 653788967 MBQRMICWVBSKDN-JTQLQIEISA-N 281.356 -0.066 0 1 CBAF N[C@H](C(=O)O)[C@@H](NC(=O)Oc1ccccc1)C(=O)O 1772573184 XCKFBGGGBUCMGQ-JGVFFNPUSA-N 268.225 -0.360 0 1 CBAF O=C(N[C@H](Cn1cc(F)c(O)nc1=O)C(=O)O)C1CC1 2356286393 QKCUDEFMAXKUIA-SSDOTTSWSA-N 285.231 -0.933 0 1 CBAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NC2COC2)[C@H]1O 2356299972 RIZPAHPWUTWTTB-GMXVVIOVSA-N 286.372 -0.345 0 1 CBAF NC[C@H](O)[C@H](O)CNC(=O)C=Cc1ccc(O)cc1 2356777054 LXMCDWFRMKYSHE-NWDGAFQWSA-N 266.297 -0.798 0 1 CBAF CC[C@H](O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C 14507176 OQGVMPMESWPNQF-ZETCQYMHSA-N 250.258 -0.529 0 1 CBAF CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1)C(=O)NCC(N)=O 26183799 DLASRJQUZVWYAL-QWRGUYRKSA-N 298.387 -0.739 0 1 CBAF CC(=O)NC[C@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 29476183 CANLSXYVMPZTCH-PEBLQZBPSA-N 297.307 -0.991 0 1 CBAF COC(=O)[C@@]1(CO)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)S1 35080404 JZZRAJZKRFNTNC-PELKAZGASA-N 298.320 -0.449 0 1 CBAF N[C@@H](CC[P@@](=O)(O)[C@@H](O)[C@@H]1C[C@@H]1C(=O)O)C(=O)O 58523650 USNBSHFADZZDCH-SOVPELCUSA-N 281.201 -0.902 0 1 CBAF O[C@@H]1[C@@H]2OC(Nc3ccccc3)=N[C@H]2[C@@H](O)[C@H]1O 253851736 KKMTTWOORXFHAR-UNQZSWDGSA-N 250.254 -0.682 0 1 CBAF O=C(CN1C(=O)CCC1=O)NC(=O)NC1CCCC1 3359406 CWMLCGZBKLSPCB-UHFFFAOYSA-N 267.285 -0.096 0 3 CBAF CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1F 6481940 XVGMWRQRNLVRLF-LERCJXSQSA-N 283.263 -0.543 0 1 CBAF Cc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](C)O)[C@@H](O)[C@H]1O 6521063 XJZDIUOABWMPLZ-DSBXBFMBSA-N 280.284 -0.865 0 1 CBAF in-vivo Nc1ncc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1 27321924 FYWTUQOFRHJKAZ-IBCQBUCCSA-N 268.248 -0.398 0 1 CBAF CC1(C)O[C@H]2[C@H](CO)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 28631488 UBGDNZQSYVIVHU-BEYHFKMWSA-N 283.284 -0.765 0 1 CBAF CSCCC(NC(=O)[C@H](N)CCC(N)=O)=C(O)O 100386472 HPOQFUBUAOYIBO-ZCFIWIBFSA-N 277.346 -0.266 0 1 CBAF endogenous,in-vitro COCC1(CNC(=O)C2CCOCC2)C[C@@H](O)[C@H](O)C1 2356301596 NURYUPXRMNTGJN-VXGBXAGGSA-N 287.356 -0.322 0 1 CBAF O=C(O)CNCCNCc1nc2ccnc(O)c2[nH]1 587229380 WMTBYIKULJFEMK-UHFFFAOYSA-N 265.273 -0.573 0 1 CBAF COC(=O)C1=NN=C2N=NNN2[C@]1(O)C(F)(F)F 1772646094 LACQLGPITYYESK-RXMQYKEDSA-N 266.139 -0.677 0 1 CBAF O=C1CC[C@H](NC(=O)OC[C@@H]2CCCN2)C(=O)N1 1857570894 UKQUVPXPHSBKIC-YUMQZZPRSA-N 255.274 -0.730 0 1 CBAF Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)C[C@@H]3O)c2n1 17417475 HXXLXUUYARXUGG-DQSPEZDDSA-N 283.313 -0.662 0 3 CBAF O=C(CO)NCCNC[C@H](O)COc1ccccc1 28263706 YACVGTFMQUWAHD-NSHDSACASA-N 268.313 -0.876 0 1 CBAF CCCC(=O)N[C@@H]1[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21 40917985 FHXCVTJDKLTGMP-YNVCDSSISA-N 289.328 -0.499 0 1 CBAF O=C1[C@@H](O)[C@@H](O)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 66065986 WABLXGNDZXPWFN-KTEZLCCFSA-N 280.368 -0.187 0 1 CBAF CC(=O)O[C@H](C)[C@H](O)c1nc2c(O)nc(=N)[nH]c2nc1O 2356641151 FRQCXAWQCDDXLK-NFNCENRGSA-N 295.255 -0.771 0 1 CBAF COc1ccc([C@H](O)[C@@H]2[C@@H](O)[C@H](O)CN2C)cc1 2356810735 BAYBQEQUILSGCB-NDBYEHHHSA-N 253.298 -0.236 0 1 CBAF Cc1cn([C@@H]2C[C@H](CCCO)[C@@H](CO)O2)c(=O)[nH]c1=O 1632569 GZWIAXFTACEFKO-AXFHLTTASA-N 284.312 -0.486 0 1 CBAF CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O 2575120 WSGXUIQTEZDVHJ-GARJFASQSA-N 299.371 -0.060 0 1 CBAF CC(C)n1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1 13643800 JLSSNIZWTYHLRK-LURJTMIESA-N 282.260 -0.431 0 1 CBAF Nc1cccc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 40639704 DFNBVHDKNMLJFQ-GMNPVEAJSA-N 265.269 -0.770 0 1 CBAF O=C1CCC[C@@H]2[C@@H]3CN4CC[C@H](O)C[C@H]4[C@H](CN12)[C@H]3O 238760335 VBKIPESWZLTYJC-ZDDLAMDLSA-N 280.368 -0.187 0 1 CBAF OC[C@@H](O)[C@@H](O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586889736 LIFFBFVYFVMOHB-RKDXNWHRSA-N 264.241 -0.469 0 1 CBAF Nc1nc(=O)c2nnn([C@H]3CC[C@@H](CO)C3)c2[nH]1 17176208 RRVVFTWEGVLWLH-RITPCOANSA-N 250.262 -0.570 0 1 CBAF Cn1c(=O)c2c(nnn2[C@@H]2CCCC[C@@H]2O)n(C)c1=O 26746909 NBGNVUOTPWSQOT-SFYZADRCSA-N 279.300 -0.695 0 1 CBAF COCc1cn([C@@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 40737850 COJTYIQNEVYMHF-CIUDSAMLSA-N 288.325 -0.960 0 1 CBAF COC(=O)Cn1c(=O)c(NC(C)=O)c2n(c1=O)[C@H](C)CN2 82212443 IKZWXWXARSTDCU-ZCFIWIBFSA-N 296.283 -0.872 0 1 CBAF Nc1ncnc2c1ncn2CC[C@H](O)CP(=O)(O)O 199947169 HKKMYTMDAPJWRA-LURJTMIESA-N 287.216 -0.663 0 1 CBAF O=C(O)[C@H]1C(c2nc3c(O)ncnc3[nH]2)[C@@H]1C(=O)O 587971195 VYZCGPPJMFMVOQ-IMJSIDKUSA-N 264.197 -0.443 0 1 CBAF NC(=O)c1cc2ccc(O)cc2o/c1=N/NC(N)=S 4750951 BNFYGTRVLWAHQP-GXDHUFHOSA-N 278.293 -0.114 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(F)F)[C@H](O)[C@H]1O 36286809 YQLJSFYLQCBEKY-PLDPKQSISA-N 287.226 -0.707 0 1 CBAF CC[C@@H](C)C(=N)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238770573 XGUOFQJGBKLFKO-ATLLRHMBSA-N 279.358 -0.457 0 1 CBAF COc1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2n1 586887189 IDKLWCLXMNKYSL-RNFRBKRXSA-N 253.214 -0.555 0 1 CBAF COc1nccc2nc(CNCCNCC(=O)O)[nH]c12 587228814 HMUGBLFYZANKKI-UHFFFAOYSA-N 279.300 -0.270 0 1 CBAF CN(C)C(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN)nn1 2356872244 YQPYIWKBSPBNOP-CYZMBNFOSA-N 292.387 -0.465 0 1 CBAF CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C(F)(F)F 27330824 RMECTDDZBITWFK-NJGYIYPDSA-N 297.233 -0.997 0 1 CBAF O=C1O[C@@H]([C@@H](O)CO)C(OCC(=O)c2ccccc2)=C1O 29391740 XFLYVKFIYYXLAL-CABZTGNLSA-N 294.259 -0.066 0 1 CBAF CSC[C@@H](O)[C@H](CO)NCc1c[nH]c2c(N)ncnc12 84703768 OKVIIVFJQDIYAO-DTWKUNHWSA-N 297.384 -0.286 0 1 CBAF C[C@@H]1C[C@@H](O)N(CCN2CCOCC2)C(=S)N1 103200685 GCZNVOSKVGDQEZ-NXEZZACHSA-N 259.375 -0.394 0 1 CBAF CCS(=O)(=O)C(C1=NCCO1)S(=O)(=O)CC 169691148 UDNGPDOPLPASQM-UHFFFAOYSA-N 269.344 -0.389 0 1 CBAF O=C(O)c1cccc2c1OB(O)[C@@H](OC1CNC1)C2 223022282 DTGFSRCINWKCJY-JTQLQIEISA-N 263.058 -0.304 0 1 CBAF CC(C)NC(=O)NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@H]1O 2356287822 QEHIFBFSPXBNKV-JFGNBEQYSA-N 297.359 -0.665 0 1 CBAF O=C(/C=C\c1ccc(O)cc1)O[C@@H](C(=O)O)[C@H](O)C(=O)O 14720629 INYJZRKTYXTZHP-QUQTYHIESA-N 296.231 -0.153 0 1 CBAF endogenous,in-man Cc1cn([C@@H]2C[C@H](N(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O 17215882 MOGRRYAKLPVBAF-AEJSXWLSSA-N 269.301 -0.945 0 1 CBAF C[C@H]1C/C(=C2\O[C@@H]3CC(=O)N3[C@@H]2C(=O)O)C(=O)O1 68250414 OUWZKDIHVIQMRZ-UVAZZRJRSA-N 253.210 -0.382 0 1 CBAF O=C(Cn1nc2ccccc2n1)N1CCC[C@](O)(CO)C1 72174322 BMHLIXGOPOYENW-CQSZACIVSA-N 290.323 -0.223 0 1 CBAF O=C(Cn1cnc2cccc(F)c2c1=O)[C@H]1NCC[C@@H]1O 82152315 OIHQABSZSLFMNB-GWCFXTLKSA-N 291.282 -0.173 0 1 CBAF CN1N=C(c2ccccc2)C(=O)[C@@H]2C(=O)N=C(N)N=C21 101693731 BQPGSHVXVNMGIN-QMMMGPOBSA-N 269.264 -0.225 0 1 CBAF O=C(O)CNCCNCc1nc2cncnc2[nH]1 587228372 BUOKQTSLWIXEIM-UHFFFAOYSA-N 250.262 -0.883 0 1 CBAF CC1(C)OC(=O)C(c2nc3c(N)ncnc3[nH]2)=C1N 587255522 QCDSZZRNDBFZSS-UHFFFAOYSA-N 260.257 -0.060 0 1 CBAF COc1ccc(-n2nnc3c(C(N)=O)ncn3c2=O)cc1 26161542 PWLINLZSJVXXQD-UHFFFAOYSA-N 286.251 -0.617 0 1 CBAF Cn1nc(C(N)=O)c2c1-c1nc(NCCO)ncc1CC2 45367565 BTYJREGEVYGXIK-UHFFFAOYSA-N 288.311 -0.521 0 1 CBAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O 2356354205 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CN1C[C@H]2COCCN2C2(C1)CN(C1CCOCC1)C2 2356289576 XIYOXIAMONHXQH-AWEZNQCLSA-N 281.400 -0.134 0 1 CBAF Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cccn12 20467176 SZSNQAHETZBHGN-UHFFFAOYSA-N 289.339 -0.422 0 1 CBAF NC(=O)NCCNC[C@@H](O)COc1ccc(O)cc1 26958182 BUGLYSYLIDIUFI-SNVBAGLBSA-N 269.301 -0.610 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1O/C(=C/F)[C@@H](O)[C@@H]1O 84581758 NAWIFPQLACUTSO-HIWXWJBESA-N 267.220 -0.530 0 1 CBAF O=C(O)[C@H](O)[C@H](O)c1nc2cc3c(cc2[nH]1)OCCO3 586886174 DWZVHLZDLGHQIJ-VHSXEESVSA-N 280.236 -0.187 0 1 CBAF COCCNC(=O)[C@@H]1NNC(=O)[C@H]2CCCC[C@H]21 618016686 XEZVKPAAFXKJRS-KXUCPTDWSA-N 255.318 -0.442 0 1 CBAF Nc1ccc2c(=O)n([C@@H]3CCC(=O)NC3=O)nnc2c1 1857554753 SPBMEUGIUHPHER-SECBINFHSA-N 273.252 -0.649 0 1 CBAF CN(C)[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O 1643041 NEVJDESVKGOUIA-MNOVXSKESA-N 279.344 -0.641 0 1 CBAF CCOC(=O)/C(C(=O)NC(C)C)=C(/N)N1CCOCC1 1655337 GVYPTHQYHNKPCM-KHPPLWFESA-N 285.344 -0.423 0 1 CBAF Cc1c[nH]c(C)c1C(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 38981109 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CC1(C)[C@](O)(C(=O)O)C[C@](C)(O)[C@@](C)(O)[C@@]1(C)O 102180113 GLAWACPVEOUKAQ-NNYUYHANSA-N 262.302 -0.515 0 1 CBAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2NCC[C@H]2N1C 2356818155 DQUVCMYNSXYYQW-KKZNHRDASA-N 255.318 -0.900 0 1 CBAF O=C(O)[C@H]1CN([C@@H]2CC[C@@H](P(=O)(O)O)C2)CCN1 22933973 VUXVLJBCOFWJFR-IWSPIJDZSA-N 278.245 -0.556 0 1 CBAF O=C1O[C@H]([C@H](O)CO)C(OCC(=O)c2ccccc2)=C1O 29391743 XFLYVKFIYYXLAL-BXKDBHETSA-N 294.259 -0.066 0 1 CBAF Nc1nccc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O 32138147 HZZPYFOOVRPCIF-GOZTYBTRSA-N 250.258 -0.959 0 1 CBAF C=C(NC(=O)[C@H](CC(C)C)NC(=O)CN)P(=O)(O)O 95635716 JNCOZOLNZNSFRQ-QMMMGPOBSA-N 293.260 -0.759 0 1 CBAF in-vitro CCNC(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1 95907981 BTMFLGLOUFNMEW-SDDRHHMPSA-N 284.356 -0.053 0 1 CBAF NC[C@H]1OB(O)c2c(OCCC(=O)O)cccc21 299843731 XEQBYTQNGXUXPA-SECBINFHSA-N 251.047 -0.742 0 1 CBAF O=C(O)[C@@H]1NC[C@H]2c3cc4c(O)nc(O)nc4nc3[C@H]12 587555857 RDINGUZLKPRZFJ-SHYZEUOFSA-N 274.236 -0.327 0 1 CBAF O=c1[nH]cnc2c1ncn2C[C@]1(CO)C[C@H]1CO 5954954 GZNMMKWBXIDPJY-CPCISQLKSA-N 250.258 -0.890 0 1 CBAF NS(=O)(=O)c1cc2c(s1)C[C@H](O)CS2(=O)=O 27657164 ZGRYQDHDZGJMNF-BYPYZUCNSA-N 283.352 -0.914 0 1 CBAF COC(=O)c1n[nH]c(-n2cc(C3(O)CCCC3)nn2)n1 40564892 IPTVEBPDPBTNNH-UHFFFAOYSA-N 278.272 -0.066 0 1 CBAF NS(=O)(=O)c1cnccc1-n1ccccc1=O 72116383 KBGGGWZTYAKVMY-UHFFFAOYSA-N 251.267 -0.120 0 1 CBAF Cn1nc(-c2cscn2)nc2c(=O)n(C)c(=O)nc1-2 96282745 AUBNCZPYXFTDCU-UHFFFAOYSA-N 276.281 -0.503 0 1 CBAF Cc1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1 28350173 CNFRZIMRIPRJCJ-UHFFFAOYSA-N 282.299 -0.840 0 1 CBAF NSc1nc(N)nc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1 95562086 SYDVZTXYKXPYAG-XLPZGREQSA-N 297.340 -0.380 0 1 CBAF C=C(NC(=O)[C@@H](CC(C)C)NC(=O)CN)P(=O)(O)O 95635717 JNCOZOLNZNSFRQ-MRVPVSSYSA-N 293.260 -0.759 0 1 CBAF in-vitro CC(C)C(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]21 253756923 QOURRGVYIHRULL-RACFRTOFSA-N 290.312 -0.216 0 1 CBAF NC(=O)NCCC[C@H](N)c1nc2c(N)ccnc2[nH]1 587259334 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Cn1c(=O)c2nn([C@H]3CCCC[C@H]3O)nc2n(C)c1=O 26750805 XFADYKZCOLIECZ-JGVFFNPUSA-N 279.300 -0.695 0 1 CBAF CC1(C)C[C@H]2[C@@H](C1)[C@H](O)[C@]1(O)CO[C@]3(O)[C@@H](O)[C@@]2(C)[C@@H]31 39155209 FCXUXPOAEWAEQN-CEJZWVSPSA-N 284.352 -0.140 0 1 CBAF Oc1cccnc1[C@H]1CCNCCNCCCNCCN1 40640330 BRUJGZBLCHTIRF-CYBMUJFWSA-N 293.415 -0.020 0 1 CBAF N[C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)=C(O)O 69486989 AYZYTLVZFIIVAO-VIFPVBQESA-N 292.299 -0.353 0 1 CBAF endogenous,in-vitro NCCCC[C@H](N)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100387436 FBTLTOCOJXXFLN-VIFPVBQESA-N 283.332 -0.190 0 1 CBAF endogenous,in-vitro COC(=O)c1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1 586888385 KCSWAYASCYIVPC-RKDXNWHRSA-N 280.236 -0.172 0 1 CBAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C[C@@H]2F)cc1Cl 6524069 WSUYCTSQZMMHEW-MYKRQKDWSA-N 264.640 -0.192 0 1 CBAF Nc1nc(=O)n([C@@H]2CO[C@@H](CO)O2)cc1Br 29465335 YSEUJPGXPHRMRF-NTSWFWBYSA-N 292.089 -0.548 0 1 CBAF Cc1nsc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 32139446 WOEHDSNBQICRQO-VPCXQMTMSA-N 271.298 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CCOC(=O)C1=NN=C2N=NNN2[C@]1(O)C(F)(F)F 1772583453 NQBXJFUUURTMKE-ZCFIWIBFSA-N 280.166 -0.287 0 1 CBAF COC[C@@H]1C[C@H](NCc2nccn2C)[C@@H](O)[C@H]1O 2356293562 NSQHBWSCTIIUGE-FSZOTQKASA-N 255.318 -0.734 0 1 CBAF CN(C)CN(C)c1nc(N(C)C)nc(N(C)CN(C)C)n1 1634766 SFXUGVWYUJKING-UHFFFAOYSA-N 296.423 -0.152 0 1 CBAF CCC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]21 253636761 QMHARQDNMKBOTA-BEKOTUFOSA-N 276.285 -0.462 0 1 CBAF COCCN[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCC2CC2)[C@@H]1O 2356816484 DBQHYIFHTRHSIT-BNDIWNMDSA-N 272.345 -0.925 0 1 CBAF NNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1F 5849472 WFIWSSAPYXABIA-GOZTUDAPSA-N 268.252 -0.270 0 1 CBAF N=C(Cc1ccccc1)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 27526129 MAMAPOLBOJSJGD-ZBAXXZLZSA-N 266.297 -0.765 0 1 CBAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cnc(C(F)(F)F)[nH]c-2n1 586887611 IOXHPVJRPBUASH-DMTCNVIQSA-N 292.173 -0.198 0 1 CBAF CC=C(C)C(=O)OC[C@@H]1[C@H](O)CN2CC[C@H](O)[C@@H]12 2356389593 AHEFJHUJTOUGNG-WRWGMCAJSA-N 255.314 -0.078 0 1 CBAF CCCCC[C@@H](C)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356536997 GWVRRGKLVZDEDJ-BNOQRQDOSA-N 292.328 -0.136 0 1 CBAF Nc1nc2c(ncn2[C@H]2C=C(F)[C@H](CO)O2)c(=O)[nH]1 13524593 ZKETWNYKASKVLX-NTSWFWBYSA-N 267.220 -0.555 0 1 CBAF Cc1cn(CCCCOCP(=O)(O)O)c(=O)[nH]c1=O 13558076 SQWFDWDJZBJOCK-UHFFFAOYSA-N 292.228 -0.223 0 1 CBAF O=C1N[C@H]2C(=C[C@@H](O)[C@@H](O)[C@@H]2O)c2cc3c(cc21)OCO3 14583835 YYDLFVZOIDOGSO-GHORINQJSA-N 291.259 -0.993 0 1 CBAF CSc1nc(N)c2ncn(C[C@@H](O)CO)c2n1 34318901 TVEDKTJBLSPYDG-RXMQYKEDSA-N 255.303 -0.516 0 1 CBAF N=C(N)Nc1ccc(C[C@H](N)P(=O)(O)O)cc1 96927711 JYQFCCAAGCXLIQ-MRVPVSSYSA-N 258.218 -0.003 0 1 CBAF N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CO)=C(O)O 100388724 XJGFYYOAUWSGPC-VIFPVBQESA-N 268.269 -0.344 0 1 CBAF endogenous,in-vitro NNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1F 5849462 WFIWSSAPYXABIA-OXOINMOOSA-N 268.252 -0.270 0 1 CBAF C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 13542751 XGYIMTFOTBMPFP-KMPDEGCQSA-N 251.246 -0.952 0 1 CBAF O[C@H]1[C@@H]2N=C(Nc3ccccc3)O[C@@H]2[C@H](O)[C@H]1O 169359596 KKMTTWOORXFHAR-MFDAYCCISA-N 250.254 -0.682 0 1 CBAF O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)B(O)O1 200131480 UVTAXCNPBMLEER-QWRGUYRKSA-N 292.100 -0.218 0 1 CBAF N[C@H]1[C@H](c2nc3ccccc3[nH]2)O[C@H](CO)[C@@H](O)[C@@H]1O 1772581165 LYIYMLSLDLTKMD-LZQZFOIKSA-N 279.296 -0.956 0 1 CBAF COCC(=O)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@@H]1O 2356287733 PCGCNMBIIYBXCZ-YGNMPJRFSA-N 266.297 -0.578 0 1 CBAF Cn1ccnc1CNCC1(CO)C[C@@H](O)[C@H](O)C1 2356298396 AZJZUUKYYHYTPV-NXEZZACHSA-N 255.318 -0.996 0 1 CBAF CC=CS[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 2356412135 IMDMJJAEVKFIJE-POYBYMJQSA-N 276.314 -0.028 0 1 CBAF O=C(O)C[C@@H](CC(=O)CP(=O)(O)O)C(=O)O 13514647 BEGDHOVXXUUQOB-SCSAIBSYSA-N 254.131 -0.701 0 1 CBAF O=C(O[C@H](C(=O)O)[C@@H](O)C(=O)O)c1ccccc1 14720619 JXXURQWKKCNUBH-SFYZADRCSA-N 254.194 -0.258 0 1 CBAF endogenous,in-man COc1ccc(C(=O)O[C@@H]2CO[C@H](CO)[C@H]2O)cc1 59587675 AEAKFXFPKVVEPM-IJLUTSLNSA-N 268.265 -0.027 0 1 CBAF biogenic,in-vitro CCNC1=N[C@H]2[C@H](C[C@H](C(C)(C)O)[C@@H](O)[C@@H]2O)O1 145368722 UHNLJOBXKFZWGJ-RXKWGBCNSA-N 258.318 -0.768 0 1 CBAF CCOC(=O)[C@H]1C[C@@H]2O[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 169289782 KLJMWDHCGAZVEJ-RLMOJYMMSA-N 258.226 -0.262 0 1 CBAF NC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O 169345333 XJRRGOMEXHUXRE-RRKCRQDMSA-N 295.217 -0.838 0 1 CBAF Nc1nc(O)c2ncn([C@@H]3CC[C@H](CO)[C@H]3O)c2n1 299807556 DYLXMKGOXYKOFU-ATRFCDNQSA-N 265.273 -0.582 0 1 CBAF C[C@@H]1O[C@H](Oc2ccc(C=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2356470002 KTBXFUXBVKOEDM-RDVVHMHSSA-N 268.265 -0.295 0 1 CBAF CC(C)[C@H](N)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 3979742 JDZYWOMSWZNQTJ-ONXMKFCISA-N 284.312 -0.350 0 1 CBAF COc1nc(CC(O)(CO)CO)c(C)c(OC)n1 38600074 QIENQXZMQPMCFK-UHFFFAOYSA-N 258.274 -0.940 0 1 CBAF Cc1ccccc1CNC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 40917524 VEZJFLKFTSTZKZ-AAVRWANBSA-N 267.325 -0.434 0 1 CBAF CC(C)NC(=O)N[C@H]1CC[C@@H](CCN)O[C@H]1CO 95677472 RKCCKXKETMZMSY-DCAQKATOSA-N 259.350 -0.049 0 1 CBAF CN(C)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] 101100944 YRJAURPEPAGHFN-UHFFFAOYSA-N 263.301 -0.135 0 1 CBAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CN)[C@@H](O)[C@@H]2O1 2356290416 RZCKBZNISGMCDU-LMZXYNMPSA-N 258.318 -0.854 0 1 CBAF OC[C@H](O)[C@@H]1O[C@@H](c2ccccc2)O[C@@H](CO)[C@@H]1O 15258602 UZTHQPNUYCELPZ-VLJOUNFMSA-N 270.281 -0.824 0 1 CBAF Nc1nccc2c1ncn2[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O 26183892 XNJHAZWZQGXOSC-OYYDVUBZSA-N 264.285 -0.711 0 1 CBAF CCO[C@H]1COC[C@@H]1NC(=O)c1c[nH]c(=O)cn1 67789243 NBJIGXRXAYTHLW-IUCAKERBSA-N 253.258 -0.696 0 1 CBAF O[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@H](O)[C@H]1O 89469547 AJZFQKOAUIHNQF-YVECIDJPSA-N 277.280 -0.616 0 1 CBAF COCCCN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)OC)[C@@H]3C1=O 101283769 AWCFTIJKBYRZJA-ICUOPCATSA-N 281.308 -0.022 0 1 CBAF CNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C 618014882 KFGUGFVENPKZHS-PTRXPTGYSA-N 262.313 -0.060 0 1 CBAF O=C(O)C(=C[C@H](O)[C@H](O)[C@@H](O)CO)Cc1ccccc1 2356662050 ZYSLTUAGDIMLQK-AVGNSLFASA-N 282.292 -0.685 0 1 CBAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@H]1O 2356287821 QEHIFBFSPXBNKV-JBLDHEPKSA-N 297.359 -0.665 0 1 CBAF CN(C)C[C@@H]1O[C@@H]2C[C@H](CC(=O)NC3CC3)O[C@H]2[C@H]1O 2356288405 CVUVRUSISWCZTA-SSYGJKRZSA-N 284.356 -0.498 0 1 CBAF CN(C)[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@@H]1O 2356305309 FPGNCQNHEIVAJR-IJLUTSLNSA-N 265.313 -0.499 0 1 CBAF C[C@@H]1C[C@H](O)[C@]23OC[C@]2(C)[C@@](C)(O)[C@@]2(O)CC(=O)O[C@@]13C2 2356379885 KKPUOWLVOIVERK-MKPRLNLWSA-N 298.335 -0.266 0 1 CBAF COc1ccc(C(=O)OC[C@]2(O)CO[C@H](O)[C@H]2O)cc1 2356476090 AEXIZLUORLROGU-WXHSDQCUSA-N 284.264 -0.707 0 1 CBAF Cc1cc(O)cc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c1 2356649820 ZTHJDVHNGYKCSH-YFKTTZPYSA-N 256.254 -0.482 0 1 CBAF C/C=C1\O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 147333651 NYHGTAGORPZMSF-WOTSFRLQSA-N 263.257 -0.437 0 3 CBAF CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O 17127973 QYLJIYOGHRGUIH-HRDYMLBCSA-N 287.364 -0.808 0 1 CBAF endogenous,in-vitro Nc1nccc2c1ncn2[C@H](CO)CC(CO)CO 27548989 LMGJCSBTMPZEMO-VIFPVBQESA-N 266.301 -0.462 0 1 CBAF C[C@@H](COC(=O)[C@@H]1C[C@@H]1C)NC(=O)[C@H](N)CC(=O)O 27654182 PLDNJENXPXIAMU-RBXMUDONSA-N 272.301 -0.508 0 1 CBAF C[C@@]1(CO)O[C@H](n2cnc3cncnc32)C[C@@H]1O 31872719 QKZPASHLIBOARS-QXEWZRGKSA-N 250.258 -0.143 0 1 CBAF C=Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 33493955 OWIOGKLJDQSXOJ-UGKPPGOTSA-N 278.268 -0.919 0 1 CBAF CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)COc1ccccc1 36461318 JOSXTSZPEJSZFT-YPMHNXCESA-N 278.264 -0.431 0 1 CBAF O=C(NC[C@@H]1OC[C@@H](NCC2CC2)[C@@H]1O)C1CC1 2356367652 HABWPBOATOIVIK-WOPDTQHZSA-N 254.330 -0.360 0 1 CBAF C[C@@H]1O[C@H](Oc2ccccc2CN)[C@H](O)[C@H](O)[C@@H]1O 2356403168 ATQGYQHJFMZNGI-INBRJWNWSA-N 269.297 -0.648 0 1 CBAF COCC(=O)NC[C@@H]1OC[C@H](NCc2ccncc2)[C@H]1O 2356455310 OFUCECREWCLUIJ-SGMGOOAPSA-N 295.339 -0.938 0 1 CBAF O=c1[nH]cnc2c1cnn2Cc1cn(CCCCO)nn1 6524525 IHBTUSVFVRVCHT-UHFFFAOYSA-N 289.299 -0.468 0 1 CBAF CC(=O)N(Cc1ccccc1)C[C@H]1NC[C@@H](O)[C@@H]1O 26502641 JZPNSLZLCQQFBF-MGPQQGTHSA-N 264.325 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CCO[C@@H]1OC[C@]2(O)[C@H](C)[C@H](O)[C@@H]3OC(=O)[C@@H]1[C@H]32 2356857027 SFSLEFGTKXYWBS-SJKFCDLFSA-N 258.270 -0.721 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1CS[C@@H](CO)O1 5941187 GOIOKJULSNLSBB-RITPCOANSA-N 253.287 -0.011 0 1 CBAF Cn1c(O)c(/C=N/CCCCCC(=O)O)c(=O)n(C)c1=O 6208763 JFFQWIJVQURBEC-RIYZIHGNSA-N 297.311 -0.147 0 1 CBAF Nc1nc(F)nc2c1ncn2[C@@H]1CO[C@@H](CO)O1 27196129 CDNIAFXFMZPGPJ-CRCLSJGQSA-N 255.209 -0.589 0 1 CBAF N=c1[nH]c2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc-2c(Cl)[nH]1 587970897 OEVQETSYKIHQJO-FFEAPLRNSA-N 297.658 -0.131 0 1 CBAF COC(=O)[C@@H](CSCC(=O)O)N1C(=O)C[C@H](C)C1=O 2356326512 XGOZKMUGJUCPHS-NKWVEPMBSA-N 289.309 -0.259 0 1 CBAF C[C@H](NC(=O)C1CCC1)NC(=O)[C@@H](N)CC(=O)O 1643511 VUHVGIUNTZKDFX-SVRRBLITSA-N 257.290 -0.833 0 1 CBAF Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12 13470500 WYJPSCDIVLFEEC-UHFFFAOYSA-N 274.236 -0.568 0 1 CBAF CCOC(=O)[C@H](CSC(=O)N(C)O)[C@@H](N)C(=O)O 26272310 WNLJINDQCNOQRZ-PHDIDXHHSA-N 280.302 -0.248 0 1 CBAF C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN)S[C@H]12 26508907 GSHQFGKCDGMNHE-CPDSJTNBSA-N 290.366 -0.156 0 1 CBAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1-c1ccoc1 36093408 VRXUZNFYFJFFPS-OUAUKWLOSA-N 294.263 -0.563 0 1 CBAF CS(=O)(=O)Oc1ccc([C@H](O)[C@@H](O)CO)cc1 72125940 HZEHOYLYUCZEGF-UWVGGRQHSA-N 262.283 -0.588 0 1 CBAF O=C1c2ccccc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)N12 299839466 RZDAPPSQQVAYNK-HIEHBEHPSA-N 297.332 -0.982 0 1 CBAF COC[C@@H]1NC(=O)[C@@H]2[C@H](N1)S[C@@H](C(=O)O)[C@@H]2C 618013347 QSAXBXNQIPCSEG-DMKSXPFUSA-N 260.315 -0.543 0 1 CBAF COc1cccc(C=C[C@H](O)[C@H](O)[C@H](O)[C@H](C)O)c1CO 2356689062 XAUKEFNFVZJJRQ-GGZSPTBLSA-N 298.335 -0.336 0 1 CBAF O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCc1cccs1 2712827 KOWPDECEYVDTQT-UHFFFAOYSA-N 265.294 -0.016 0 1 CBAF Nc1n[nH]c(=O)c2c1ccn2[C@H]1CC[C@@H](CO)O1 5973927 MNSVLORAGRQYDA-POYBYMJQSA-N 250.258 -0.023 0 1 CBAF O=C1CNC(=O)N1C[C@H](O)COc1ccccc1 24085096 XTYYFAVDICOMAH-VIFPVBQESA-N 250.254 -0.022 0 1 CBAF Cc1cc2[nH]c(=O)c(=O)n(Cc3nnn[nH]3)c2cc1C 26719884 FZPALTRLVBDASW-UHFFFAOYSA-N 272.268 -0.132 0 1 CBAF Cc1ccc2c(c1)[nH]c(=O)n2-c1n[nH]nc1C(N)=O 40402915 DECNXGHUDDGLEK-UHFFFAOYSA-N 258.241 -0.156 0 1 CBAF CNCCc1ccc(O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 95913717 GSFPZJQNMMHOQO-NJEAUENSSA-N 297.351 -0.345 0 1 CBAF biogenic,in-vitro NCCCCCCS[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@@H]1O 169315772 MVHWPMXJESBIBU-ZIQFBCGOSA-N 295.401 -0.961 0 1 CBAF N=C(Cc1ccccc1)N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 253645657 MAMAPOLBOJSJGD-XYJRDEOASA-N 266.297 -0.765 0 1 CBAF N[C@H](N=O)c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1 586890429 OIDYRPSFBLILNU-KXUCPTDWSA-N 266.257 -0.327 0 1 CBAF COc1nccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c12 586893995 XFRAFNBFPODSEB-RNFRBKRXSA-N 253.214 -0.555 0 1 CBAF COC[C@@H]1C[C@H](NC(=O)NC(C)(C)C)[C@@H](O)[C@@H]1O 2356634263 BIWKRLBKLNZPON-AXTSPUMRSA-N 260.334 -0.159 0 1 CBAF C[C@]12C=C[C@H](O)[C@]1(CO)[C@@H]1C[C@](C)(CO)[C@@]1(O)[C@@H](O)C2 2356718724 FFTWNBUZGPVTOT-NDZBRYDHSA-N 284.352 -0.584 0 1 CBAF O=C1N=c2ccccc2=C2N=NNN2[C@@H]1N1CCCC1 199243082 PYYCQSVNDFCLGY-ZDUSSCGKSA-N 270.296 -0.479 0 3 CBAF O=C(O)[C@H]1C(c2nc3cnnc(O)c3[nH]2)[C@@H]1C(=O)O 587970527 JMLNCNBGFWUWNM-WHFBIAKZSA-N 264.197 -0.443 0 1 CBAF CC(=O)c1cc(C)c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 2356328459 VJEZCZAVIUJHOW-AAVRWANBSA-N 298.291 -0.279 0 1 CBAF CC(C)C[C@H](CN(O)C=O)C(=O)NC(=O)[C@H](C)N 26941694 UZQQSSXSYSWTCT-DTWKUNHWSA-N 259.306 -0.514 0 1 CBAF O=C(CO)NCCNC[C@@H](O)COc1ccccc1 28263701 YACVGTFMQUWAHD-LLVKDONJSA-N 268.313 -0.876 0 1 CBAF O=C(O)[C@H](O)[C@H](O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586893584 VWLMGVGQBLXEGO-JGVFFNPUSA-N 278.224 -0.376 0 1 CBAF N[C@@H]1CO[C@H](CNS(=O)(=O)c2ccccc2)[C@@H]1O 2356294116 YECMGCGBDJFTHU-GMTAPVOTSA-N 272.326 -0.948 0 1 CBAF CC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 29046046 ZZHKWSZWCXFKJP-RKQHYHRCSA-N 298.291 -0.932 0 1 CBAF CN(C)CC(=O)N[C@@H]1CC[C@@H](CC(=O)O)O[C@@H]1CO 95797226 JWXYAXWCJQGBIF-IVZWLZJFSA-N 274.317 -0.953 0 1 CBAF CC(=O)Nc1nc(O)c2c(n1)n(CC(=O)O)c[n+]2C 103292786 TXEXIZCWWMHWOY-UHFFFAOYSA-O 266.237 -0.996 0 1 CBAF CNS(=O)(=O)NCc1nc2c(C)nccc2[nH]1 586941968 GGIXLANAPGCFDL-UHFFFAOYSA-N 255.303 -0.180 0 1 CBAF CN(C)Cc1cn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3O)nn1 2356316294 UBQUJXUZZVQJMI-CHWFTXMASA-N 254.290 -0.961 0 1 CBAF Nc1ncnc2c1ccn2[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O 13533346 DEXGSOQQTISOEO-KDXUFGMBSA-N 250.258 -0.959 0 1 CBAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC(=O)N1CCOCC1 28820185 RSRQUYCZEIPVNN-UTINFBMNSA-N 298.295 -0.567 0 1 CBAF COc1cc(OC)c2[nH]c([C@H](O)[C@H](O)CO)nc2c1 586888508 IBEKNSDNTXODBI-LDYMZIIASA-N 268.269 -0.033 0 1 CBAF Cn1nc(-c2nc3c(O)nc(N)nc3[nH]2)c(F)c1O 587154613 CIIBOOZAVFRJGZ-UHFFFAOYSA-N 265.208 -0.114 0 1 CBAF N=C(NO)NCCC[C@H](N)C(=O)NCc1ccncc1 1857753801 CDCYDQRGEUKPEY-JTQLQIEISA-N 280.332 -0.692 0 1 CBAF COC(=O)CCN=c1nc(O)n(C)c2c1N(C)CN2C 2356805584 ZWDZSGCQFGIYBE-UHFFFAOYSA-N 281.316 -0.567 0 1 CBAF CCCNC(=O)C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1 95865674 WEGBMDNMGPOTPU-RVMXOQNASA-N 286.372 -0.200 0 3 CBAF NC[C@H]1C[C@@H](n2cnc3c(N)nccc32)[C@@H](O)[C@H]1O 26183526 LFMZHWQIXHERRD-WKNZSSQBSA-N 263.301 -0.745 0 1 CBAF CC(=O)OC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(C)C 27655282 DQRJPYOIJCVCRB-RKDXNWHRSA-N 260.290 -0.508 0 1 CBAF CNc1nc2cc3c(=O)[nH]c(N)nc3c(CCN)c2[nH]1 58632289 GERXMHCMTFTAGY-UHFFFAOYSA-N 273.300 -0.076 0 1 CBAF in-vitro OC[C@H]1CN(Cc2ccc(F)cc2)C[C@@H](O)[C@@H]1O 143178377 IJAGUXHRYPNJAM-RAIGVLPGSA-N 255.289 -0.028 0 1 CBAF C=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 5853242 XLHPUMFOCIGRBQ-DJLDLDEBSA-N 270.310 -0.463 0 1 CBAF Nc1nc2c(ncn2[C@@H]2CC[C@@H](O)C[C@@H]2O)c(=O)[nH]1 26576430 UFIUQLLQJRETMD-QYNIQEEDSA-N 265.273 -0.851 0 1 CBAF Nc1ncc(-c2nc3c(O)nc(O)nc3[nH]2)c(O)n1 587253315 GZEYRSSTZIMIKS-UHFFFAOYSA-N 261.201 -0.491 0 1 CBAF CO[C@@H]1CO[C@@H]2[C@H](NC(=O)c3ccccn3)CO[C@@H]12 2356322083 URIFXMUUTCSUSE-KKOKHZNYSA-N 264.281 -0.007 0 1 CBAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)S2)cc1Cl 27880940 GYSHEQSCWHBMQF-DSYKOEDSSA-N 278.717 -0.453 0 1 CBAF CCCn1c(=O)c(NC(=O)CN)c2n(c1=O)[C@@H](C)CN2 82212379 LBNUMOIWDWXZRR-ZETCQYMHSA-N 281.316 -0.696 0 1 CBAF C[C@@H]1C[C@H](O)[C@]23OC[C@]2(C)[C@](C)(O)[C@@]2(O)CC(=O)O[C@@]13C2 2356379886 KKPUOWLVOIVERK-NFCYWOIDSA-N 298.335 -0.266 0 1 CBAF CCCCC[C@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356493310 NZLSMMMVSHTELV-FQIARQCESA-N 278.345 -0.228 0 1 CBAF CSc1ncc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 13597426 AQBXLSVGUYASIQ-ODXREFDESA-N 298.324 -0.840 0 1 CBAF C[C@@H](COc1cc(N)nc(N)n1)OCP(=O)(O)O 29557720 XAPMDHJOWAAMOY-YFKPBYRVSA-N 278.205 -0.440 0 1 CBAF Nc1nc(N)c2ncn([C@@H]3C[C@H](O)[C@H](O)C3)c2n1 100821057 UVPSXHQATSNKHM-FPFOFBBKSA-N 250.262 -0.953 0 1 CBAF C[C@H]1NC(=O)NC(=O)[C@@H]1S(=O)(=O)N1CCCCCC1 222313679 XTJXHVODKFLFGV-RKDXNWHRSA-N 289.357 -0.211 0 1 CBAF COc1ccc(C[C@@H]2NC(=O)[C@@H]3[C@H](N)CCN3C2=O)cc1 2356851685 QIPDCLRANDAJOY-AGIUHOORSA-N 289.335 -0.336 0 1 CBAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](O)[C@H](O)CO)O2 587402977 DCUBWJQGYUVVGW-GRYCIOLGSA-N 267.281 -0.375 0 1 CBAF CCNC(=O)N[C@@H]1[C@H](c2cncnc2)C[C@@H](O)[C@H]1O 2356684240 OTAVJHURFQAPDK-LNFKQOIKSA-N 266.301 -0.627 0 1 CBAF NC1(N)O[C@H](CN2C(=O)c3ccccc3C2=O)CS1 19323223 MLACBJKENUYVQI-SSDOTTSWSA-N 279.321 -0.057 0 3 CBAF Nc1c(F)cccc1S(=O)(=O)C[C@@H](N)C(=O)O 13546487 JTBYIMAWLVROIU-ZCFIWIBFSA-N 262.262 -0.407 0 1 CBAF Cc1nnc2ccc(OCCNS(C)(=O)=O)nn12 13846054 LHISGOLBXOWUAU-UHFFFAOYSA-N 271.302 -0.639 0 1 CBAF N[C@@H](CCCCN1C(=O)CC[C@@H]1C(=O)O)C(=O)O 14684303 KZGLERZNBKMMPP-JGVFFNPUSA-N 258.274 -0.356 0 1 CBAF endogenous,in-man Cc1c[nH]c(=O)n(C[C@@H](CF)OCP(=O)(O)O)c1=O 29126591 KKCPAOBHNIJIQZ-SSDOTTSWSA-N 296.191 -0.665 0 1 CBAF Nc1cc(SCCOCP(=O)(O)O)nc(N)n1 29562718 HTTMIORNBSLASL-UHFFFAOYSA-N 280.246 -0.115 0 1 CBAF CC[C@H](CO)O[C@@H](CO)n1cnc2c(N)ncnc21 29569819 VFZLHTGKFOHBHB-SFYZADRCSA-N 267.289 -0.313 0 1 CBAF CC(=O)N(Cc1ccccc1)C[C@@H]1NC[C@H](O)[C@H]1O 253667034 JZPNSLZLCQQFBF-IHRRRGAJSA-N 264.325 -0.271 0 1 CBAF C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356467161 FVJSVPNFQKQHOB-AAYQLFOHSA-N 284.308 -0.436 0 1 CBAF COC(=O)[C@H](CO)[C@@H]1C[C@H](O)[C@H](C)[C@@H]1C(=O)OC 2356627550 MSNUOOXDHGKSBW-CIQUZCHMSA-N 260.286 -0.426 0 1 CBAF O=C(/C=C\c1ccc(O)cc1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O 14720631 INYJZRKTYXTZHP-KQLCGWBMSA-N 296.231 -0.153 0 1 CBAF endogenous,in-man CS(=O)(=O)Oc1ccc([C@@H](O)[C@H](O)CO)cc1 72125939 HZEHOYLYUCZEGF-NXEZZACHSA-N 262.283 -0.588 0 1 CBAF CC(C)NC(=O)N[C@@H]1CC[C@H](CCN)O[C@H]1CO 95677475 RKCCKXKETMZMSY-MXWKQRLJSA-N 259.350 -0.049 0 1 CBAF NC(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1 586923681 YZFAUAPRRQNWOS-LURJTMIESA-N 284.212 -0.161 0 1 CBAF CNS(=O)(=O)NCc1nc2cccc(O)c2[nH]1 586942646 OAYHKIUXARHXBT-UHFFFAOYSA-N 256.287 -0.178 0 1 CBAF OC[C@H](O)[C@@H](O)[C@@H](O)c1cncc(-c2ccco2)n1 1772597943 ICLRLTSTDCESGQ-ZMLRMANQSA-N 266.253 -0.516 0 1 CBAF CN1C[C@H]2COCCN2C2(C1)CN(C1COC1)C2 2356289356 URGKGYWVSRCPGY-NSHDSACASA-N 253.346 -0.914 0 1 CBAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@H]1O 2356425507 GOXIFAJQXIUTPO-JCIQBVFBSA-N 296.327 -0.382 0 1 CBAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cncn2)[C@@H]1O 2356628572 YBTLWRBYEFQLDL-ILAIQSSSSA-N 254.290 -0.698 0 1 CBAF CN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2CCCC(=O)O 77249 FRNRDIKOHUHWGM-YUMQZZPRSA-N 256.262 -0.474 0 1 CBAF CC(C)CCNC(=O)CN1CC(=O)N2CCC[C@@H]2C1=O 6847151 MRHBNWXLNRWVKG-LLVKDONJSA-N 281.356 -0.018 0 1 CBAF CC(C)C(=O)O[C@@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21 26841714 QOURRGVYIHRULL-DSPMHBFJSA-N 290.312 -0.216 0 1 CBAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)S2)cc1CCF 27873808 QDSHRNSPNCWNIV-IWSPIJDZSA-N 290.316 -0.594 0 1 CBAF Nc1cc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1 48995394 VOHCMXRLCVMTNM-HUQDZECVSA-N 298.324 -0.712 0 1 CBAF CSCC[C@H](N)C(=O)NC(CC(=O)O)=C(O)O 100387568 BTJUATHKXBZASA-YFKPBYRVSA-N 264.303 -0.057 0 1 CBAF endogenous,in-vitro CNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(C)(C)O)O[C@@H]2S1 148869866 IKBRSUKTDUXJPM-GWVFRZDISA-N 264.322 -0.128 0 1 CBAF O=C(O)[C@@H]1NC[C@H]2Cc3nc4nc(O)nc(O)c4cc3[C@H]21 587556763 YOYKFJPCCXNOMK-STKFJXASSA-N 288.263 -0.252 0 1 CBAF NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CC[C@H](N)C3)nc12 1772576674 MUUFHIOSFYMTJG-ZETCQYMHSA-N 291.286 -0.026 0 1 CBAF CC(=O)N1CCN(C[C@H]2OB(O)c3ccccc32)CC1 1772634221 YAWBVUKMQKUDRG-CQSZACIVSA-N 274.129 -0.391 0 1 CBAF C[C@H](O)[C@H](O)[C@@H](O)C[C@H](O)c1cnc(Cc2cnco2)o1 2356415786 XATPOJHTERRRGL-PYSAPBNWSA-N 298.295 -0.221 0 1 CBAF CC1(C)C[C@H](O)C[C@](C)(O)[C@]1(O)C=C[C@@H](O)CO 2356769956 SKVQCSCQLUQDGI-URBCHYCLSA-N 260.330 -0.441 0 1 CBAF NS(=O)(=O)c1cc2c(cc1Cl)C(=O)NNC2 28020277 QTECQVAACHDDMT-UHFFFAOYSA-N 261.690 -0.265 0 1 CBAF CC(C)=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 28246827 WZVFXMFAGVIUFP-HBNTYKKESA-N 282.296 -0.400 0 1 CBAF CC(=O)NC[C@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 29476189 CANLSXYVMPZTCH-XGFWRYKXSA-N 297.307 -0.991 0 1 CBAF Cc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1[O-] 33367564 BBWRYPTUKZTWFD-UHFFFAOYSA-N 263.142 -0.244 0 1 CBAF in-vivo CCCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O 40957070 WCFYSXVBDAPIFZ-SFYZADRCSA-N 260.290 -0.204 0 1 CBAF O=C(O)[C@]1(O)C=C([C@@H](O)Cc2ccccc2)[C@@H](O)[C@H](O)C1 98209546 TUXIFONUTATTJM-JLNYLFASSA-N 294.303 -0.542 0 1 CBAF in-vitro COC(=O)c1cc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2cn1 586891984 RRWLEGXBLMZGQQ-HTQZYQBOSA-N 281.224 -0.777 0 1 CBAF O=C1C[C@H](c2ccc(O)cc2)[C@H](C(=O)[C@H](O)[C@@H](O)CO)O1 2356421303 FNYSYUWLJLNNLT-IQOUGMIPSA-N 296.275 -0.926 0 1 CBAF COc1cc([C@]2(O)C(=O)NC(=N)N2C)ccc1O 2356563569 JJVLKYNZRQLPMN-NSHDSACASA-N 251.242 -0.458 0 1 CBAF C[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)NC1CCCC1 26571728 DLBLFBVFAWXGLQ-VXNVDRBHSA-N 271.317 -0.648 0 1 CBAF CC1(C)[C@@H](CO)C[C@@H]1Cn1nnc2c(=O)nc(N)[nH]c21 40584810 VRNOVOFDDDOBOE-RNFRBKRXSA-N 278.316 -0.249 0 1 CBAF COC(=O)CCC(=O)CNC(=O)[C@H]1CCCN1C(C)=O 40833663 KCSOVSOOICGYBC-LLVKDONJSA-N 284.312 -0.364 0 1 CBAF CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1 95904576 WVBHSZLYNUFQEQ-UTUOFQBUSA-N 284.356 -0.101 0 1 CBAF COC(=O)CC[C@H](N)c1nc2c(O)nc(N)nc2[nH]1 587260461 XBCCSYDXIICMOE-BYPYZUCNSA-N 266.261 -0.406 0 1 CBAF O=P(O)(O)OC[C@@H]1O[C@@H](N2C=CC=NC2)C[C@H]1O 2356318699 OEUMKDRFRJFWKM-HRDYMLBCSA-N 278.201 -0.571 0 1 CBAF COc1ccc([C@H](O)[C@@H]2[C@H](O)[C@@H](O)CN2C)cc1 2356810736 BAYBQEQUILSGCB-QNWHQSFQSA-N 253.298 -0.236 0 1 CBAF COC(=O)c1cnc2nc(NC(C)=O)[nH]c(=O)c2n1 13354482 GWUASABKKSSUSK-UHFFFAOYSA-N 263.213 -0.542 0 1 CBAF C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NCC(=O)O)C(=O)O 27728444 XJRYTXUCURQKKH-MWLCHTKSSA-N 294.307 -0.139 0 1 CBAF Cc1cn([C@@H]2C[C@@H]3C[C@@H](C)OC[C@]3(CO)O2)c(=O)[nH]c1=O 29480686 NTNRELLLXISDJZ-ZHPDPMBESA-N 296.323 -0.080 0 1 CBAF COCCN1C[C@@H]2CN(C(=O)[C@H]3CCCO3)C[C@@H]2C1=O 96244991 ICCLADQNONTOQB-GRYCIOLGSA-N 282.340 -0.271 0 1 CBAF Cn1nc(C2CCOCC2)nc2c(=O)n(C)c(=O)nc1-2 96282729 OZOWOEMUGJPNMF-UHFFFAOYSA-N 277.284 -0.732 0 1 CBAF O=C(O)[C@H]1[C@H](c2nc3c(O)ncnc3[nH]2)[C@H]1C(=O)O 587971196 VYZCGPPJMFMVOQ-JANPFBAGSA-N 264.197 -0.443 0 1 CBAF COC[C@@H]1C[C@H](NC2CCN(C)CC2)[C@H](O)[C@H]1O 2356410490 MPCFXRWRKGJJPM-BQUFFADESA-N 258.362 -0.573 0 1 CBAF CCCCC[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356493313 NZLSMMMVSHTELV-WWBIDZNWSA-N 278.345 -0.228 0 1 CBAF O=C1O[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2N1c1ccccc1O 15274237 XBYMZYWXQBJAJG-KZZRWZIVSA-N 297.263 -0.844 0 1 CBAF endogenous,in-man Nc1ccnc2c1ncn2[C@@H]1C[C@@H](CO)[C@H](O)[C@@H]1O 36295119 ONFNKNFUXUXOOU-BLMCLJNJSA-N 264.285 -0.711 0 1 CBAF N[C@H](CC(=O)O)C(=O)NC(CCC(=O)O)=C(O)O 69486515 NCWKAJKLYVPYIX-SCSAIBSYSA-N 262.218 -0.946 0 1 CBAF endogenous,in-vitro NCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 142112123 PDZHSBDSNZHYMM-GCHJQGSQSA-N 295.401 -0.961 0 1 CBAF C[C@@H]1O[C@H](Oc2ccccc2C(=O)O)[C@H](O)[C@H](O)[C@@H]1O 2356775385 MHABOBIFNVEQBA-RKFQOCBJSA-N 284.264 -0.409 0 1 CBAF COc1cccc(S(=O)(=O)C[C@H](N)C(=O)O)c1N 13546491 HLMSHWRCFFGBKU-LURJTMIESA-N 274.298 -0.537 0 1 CBAF O=c1nc2occc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 17195100 NPBLHAAOWBLIFR-DJLDLDEBSA-N 252.226 -0.370 0 1 CBAF CCNC[C@@H](O)COc1ccc2c(c1)[n+](=O)nc(N)n2O 31819490 SATRIKDAOCLEHC-MRVPVSSYSA-N 296.307 -0.881 0 1 CBAF O=C1NC(=O)[C@@](C2=C[C@H](O)[C@@H](O)C=C2)(c2ccccc2)N1 31440255 FEEKFEKCXIDMIS-HUBLWGQQSA-N 286.287 -0.061 0 1 CBAF world O=C1O[C@@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@H]2N1c1ccccc1O 85837039 XBYMZYWXQBJAJG-VSSNEEPJSA-N 297.263 -0.844 0 1 CBAF endogenous,in-man CC(C)NC(=O)CNS(=O)(=O)c1cccc(C(=N)N)c1 95566013 NLTSRLWPNQQVRP-UHFFFAOYSA-N 298.368 -0.226 0 1 CBAF COc1ccccc1SC[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O 299804821 XVNHYTNXHYJZDI-PSJXJDHFSA-N 285.365 -0.158 0 1 CBAF C=c1ccoc1=C1NN=C(CNCCn2cccn2)O1 1857603715 PFKMNQGHGFOSHZ-UHFFFAOYSA-N 273.296 -0.825 0 1 CBAF C[C@@H]1NC(=O)[C@@H]2[C@H](NC(=O)c3ccccc3)CCN2C1=O 2356314002 VHCLBLCCYLNZPN-WCQGTBRESA-N 287.319 -0.096 0 1 CBAF O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)C[C@@H]2c2cc3c(cc21)OCO3 6524643 KKAHUDOWKGIGAA-IAWGOJCDSA-N 293.275 -0.903 0 1 CBAF CC[C@@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 13541529 HYXQKVOADYPQEA-VGMNWLOBSA-N 287.364 -0.808 0 1 CBAF endogenous,in-man Nc1nc(O)c2c(CNCCOCCO)c[nH]c2n1 29466973 OUOGMQPZMHITOU-UHFFFAOYSA-N 267.289 -0.656 0 1 CBAF CON(C)c1nc(N(C)O)nc(N2CCOCC2)n1 45353221 GFLUEFCBLKORIO-UHFFFAOYSA-N 270.293 -0.469 0 1 CBAF CC[C@H](C)[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O 50027331 HYXQKVOADYPQEA-YIZRAAEISA-N 287.364 -0.808 0 1 CBAF endogenous,in-vitro NC(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2c1 586885449 CGOVYDDGIVFZKB-YUMQZZPRSA-N 265.225 -0.859 0 1 CBAF NS(=O)(=O)c1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1 586889915 MHAKFPXHNCUVAU-ZCFIWIBFSA-N 299.308 -0.412 0 1 CBAF N[C@@H](C[C@H](O)CNC(=O)c1ccccc1)C(=O)O 13438200 UEFUDKNGNDHCRI-UWVGGRQHSA-N 252.270 -0.421 0 1 CBAF O=C(O)[C@@H](O)[C@@H]1C[C@H](C(=O)O)N=C1c1ccccn1 85808864 CZCDICWUDPJAPK-YNEQXMIYSA-N 264.237 -0.211 0 1 CBAF N=C(N)NC(=O)c1nc(-c2ccco2)c(=N)[nH]c1N 1857551709 VZLPMHUQTZXFRD-UHFFFAOYSA-N 261.245 -0.645 0 1 CBAF Nc1ccn(CC(=O)NCCc2ccccn2)c(=O)n1 36389488 LQVXXKCERJYUSR-UHFFFAOYSA-N 273.296 -0.421 0 3 CBAF O=C1O[C@H]([C@H](O)CO)C(OCc2ccccn2)=C1O 26281663 PGMXTYLENMMRHZ-PSASIEDQSA-N 267.237 -0.354 0 1 CBAF O=C(O)[C@]1(O)CC[C@H](O)[C@H](CP(=O)(O)O)C1 253670651 IKXCCCBFKRBBEO-HAFWLYHUSA-N 254.175 -0.859 0 1 CBAF CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cncn2)[C@@H]1O 2356294861 FCOMULRRDWLSIN-ZIQFBCGOSA-N 268.317 -0.451 0 1 CBAF Cc1cn([C@@H]2CC[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O 27523618 HLDZQZDUIKWLCW-YUMQZZPRSA-N 290.212 -0.300 0 1 CBAF CC(C)(C)[C@H](NC(=O)CP(=O)(O)O)P(=O)(O)O 28106542 VGWIVYDNRSSIRW-ZCFIWIBFSA-N 289.161 -0.170 0 1 CBAF CSCCC(NC(=O)[C@@H](N)CC(N)=O)=C(O)O 100386086 SBYRIQFFBGFIPB-YFKPBYRVSA-N 263.319 -0.657 0 1 CBAF endogenous,in-vitro CN1C(=O)[C@]2(O)CC[C@H](O)N2C(=O)c2ccccc21 169315641 PIHGDNLSSHWTCN-GXFFZTMASA-N 262.265 -0.094 0 1 CBAF COc1ccccc1SC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 299804820 XVNHYTNXHYJZDI-FIDNZITISA-N 285.365 -0.158 0 1 CBAF COc1cc2c3c(c1)OC1(C(=O)C(O)C1=O)[C@@H](C2)C3=O 587448536 DQPAQZFZUPWYCC-YLXOKPIJSA-N 274.228 -0.306 0 1 CBAF C[C@@H]1COC(=O)[C@H]2O[C@@]3(O)O[C@@H]4C[C@@]3([C@H](O)C(=O)[C@@H]4C)[C@@H]12 1857747730 UJRXHQSGVCEENO-ZASOQCMJSA-N 298.291 -0.805 0 1 CBAF CC1(C)O[C@@H]2[C@@H](CCN3[C@@H]2[C@@H](O)COS3(=O)=O)O1 169301744 OLIVZDQVMAZFHY-JQCXWYLXSA-N 279.314 -0.783 0 3 CBAF Nc1ncnc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)scc12 263591321 VTCXCOOTIXNZFE-VCGXYPBASA-N 283.309 -0.573 0 3 CBAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)/C(Cl)=C/C(=O)O 1545062 LIRMHXHUVGJKBB-AEDVTNKESA-N 278.692 -0.254 0 1 CBAF in-vitro COC(=O)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O 28466961 RLKOPKOMGBZMAQ-WDEREUQCSA-N 292.291 -0.519 0 1 CBAF N[C@@H](CC(=O)O)C(=O)NC(CCC(=O)O)=C(O)O 69486517 NCWKAJKLYVPYIX-BYPYZUCNSA-N 262.218 -0.946 0 1 CBAF endogenous,in-vitro NCCCC[C@@H](N)C(=O)NC(CCC(N)=O)=C(O)O 100387416 ZXGRTTJBUSLZSK-SSDOTTSWSA-N 274.321 -0.891 0 1 CBAF endogenous,in-vitro CNS(=O)(=O)NCc1nc2cc(OC)ncc2[nH]1 586942791 KOJNISXMPXKDHG-UHFFFAOYSA-N 271.302 -0.480 0 1 CBAF Cc1c(CCO)c(CO)cc2c1C(=O)[C@@H](CO)[C@@H]2O 14682933 TUKAOFBNWMPAFQ-WCQYABFASA-N 266.293 -0.140 0 1 CBAF [O-][n+]1nc(CCN2CCOCC2)[n+]([O-])c2ccccc21 28868044 NXUZGONFQRMLBT-UHFFFAOYSA-N 276.296 -0.624 0 1 CBAF CCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO 96917059 BRYQINITYIXNCE-NSHDSACASA-N 274.361 -0.212 0 1 CBAF O[C@H]1[C@@H](NCCc2ccccc2)C[C@@H](O)[C@H](O)[C@H]1O 299852321 QIFAWAYLUZFZMZ-NDKCEZKHSA-N 267.325 -0.965 0 1 CBAF C[C@H]1CC(=O)N([C@H](C)C(=O)N2CCN(C)CC2)C1=O 653782712 FDUPGLOGSGKXDQ-VHSXEESVSA-N 267.329 -0.456 0 1 CBAF O=c1ccn([C@H]2CCC[C@@H]2OCP(=O)(O)O)c(=O)[nH]1 2047355 KKXMDNJBVSYDQL-YUMQZZPRSA-N 290.212 -0.218 0 1 CBAF COC(=O)[C@@H]1CS(=O)(=O)[C@H](C(C)C)N1C(C)=O 5963209 HNVJCZGEWAEPEP-DTWKUNHWSA-N 263.315 -0.213 0 1 CBAF Cc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 12655515 SCLFETMCMRCGEO-NJMOYASZSA-N 269.297 -0.793 0 1 CBAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H]([C@@H](O)[C@@H](O)CO)N1 962911619 ZPYDUHFBULJTAR-XPXLGCRWSA-N 285.271 -0.820 0 1 CBAF Cc1ccc(C)c(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356384522 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UCVRYYALJPZMMN-BYNIDDHOSA-N 298.291 -0.426 0 1 CBAF CC=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356440369 ZEBMIDMKSMCBNW-SEBNEYGDSA-N 296.319 -0.102 0 1 CBAF CCc1n[nH]c(=O)n1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 1857962 IBTIDGSNJWDMFM-HTQZYQBOSA-N 262.269 -0.279 0 1 CBAF CC(=O)N[C@@H](C(=O)NCc1ccccc1)c1nnn[nH]1 26992318 FKMUGEQXLSGPNE-SNVBAGLBSA-N 274.284 -0.307 0 1 CBAF Nc1nc(=S)c2c(CN[C@@H]3C=C[C@H](O)[C@H]3O)c[nH]c2[nH]1 29462056 WSQMCVUXKJPDTE-FJXKBIBVSA-N 293.352 -0.048 0 1 CBAF CN1C(=O)C(=O)N(CCCCCONC(=N)N)C1=S 45316861 RDLZHQSLUAUYLN-UHFFFAOYSA-N 287.345 -0.843 0 1 CBAF N[C@H]1[C@@H](Sc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O 49069999 HBKCCHZPHWSVCQ-LZQZFOIKSA-N 271.338 -0.455 0 1 CBAF Nc1nccc2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O 653779465 PCJCKCSFBICBNZ-PFZYVWIYSA-N 262.269 -0.802 0 1 CBAF Cc1cccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1C 2356656604 VSWQCHSTKUUEID-JLDUMIBSSA-N 298.291 -0.426 0 1 CBAF C[C@H](O)[C@@]1(C(N)=O)CC(=O)Oc2ccc(O)cc21 2356728777 UZXZFJSPNHURKP-QTTZVWFDSA-N 251.238 -0.195 0 1 CBAF O=C(O)[C@H]1CN(c2ccccc2P(=O)(O)O)CCN1 26742943 HYQOXXFPDNNXJE-MRVPVSSYSA-N 286.224 -0.648 0 1 CBAF O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(-n3cnnn3)cc2[nH]1 586888985 LAUQFLXCTPBBKQ-BDAKNGLRSA-N 290.239 -0.983 0 1 CBAF CN1CCC(N2CC3(CN(C)C[C@H]4COCCN43)C2)CC1 2356423061 MGFUSZXSNGUTHE-HNNXBMFYSA-N 294.443 -0.219 0 1 CBAF COC(=O)[C@H]1CC2=C(CN1C(=O)CCC(=O)O)N(C)[CH]N2 2356858707 RINKXURGGDFCHV-SECBINFHSA-N 296.303 -0.509 0 1 CBAF COc1cc(C[C@@](O)(C(=O)O)[C@@H](O)C(=O)O)ccc1O 15219339 DDSGTDZCSPMYIM-CABZTGNLSA-N 286.236 -0.796 0 1 CBAF endogenous,in-man O=C1NC(=O)N([C@@H]2C[C@H](O)[C@H](CO)S2)[C@H]2CCC[C@H]12 40514796 ADNGWVCBPOHGLJ-WYCDGMCDSA-N 286.353 -0.108 0 1 CBAF C[C@]1(F)[C@H](n2ccc(N)nc2=O)O[C@@]2(CO)CO[C@H]21 58575916 IYSSSKCOQZWSRX-URPMGSGRSA-N 271.248 -0.788 0 1 CBAF Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1C 238756181 PXXUAIYJSHCAGA-BYNIDDHOSA-N 298.291 -0.426 0 1 CBAF OC[C@H](O)[C@H](O)c1nc2cc3c(cc2[nH]1)OCCO3 586887480 FJNBRLDNCVQVAQ-KWQFWETISA-N 266.253 -0.279 0 1 CBAF Nc1cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2cn1 587970303 FJAKPOSRAMYTBI-YUMQZZPRSA-N 262.225 0.039 0 1 CBAF CNc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F 1857599424 YWAQFJVQTBOTDO-YRKGHMEHSA-N 298.278 -0.758 0 1 CBAF COC(=O)[C@H](CSCC(=O)O)N1C(=O)C[C@H](C)C1=O 2356326511 XGOZKMUGJUCPHS-BQBZGAKWSA-N 289.309 -0.259 0 1 CBAF O=C(O)[C@]1(O)C=C(c2cccnc2)[C@@H](O)[C@H](O)C1 13648330 UENDUKMAYCPERY-FOGDFJRCSA-N 251.238 -0.594 0 1 CBAF CC[C@@H](C)OC(=O)CCNC(=O)[C@H](N)CC(=O)O 27647062 VLCPBJOAQBJLLV-HTQZYQBOSA-N 260.290 -0.364 0 1 CBAF CC1(C)O[C@H]2O[C@H](Cn3cc(CO)nn3)[C@H](O)[C@H]2O1 38241814 RBGWNOWKPDCHLI-UTINFBMNSA-N 271.273 -0.992 0 1 CBAF CN(O)c1nc(N(C)O)nc(N2CCOCC2)n1 45393875 JVZLNSBVPMBHGF-UHFFFAOYSA-N 256.266 -0.641 0 1 CBAF Cc1cn(CCCNCCCNCCCN)c(=O)[nH]c1=O 84687504 PEEPARSBAVLFKL-UHFFFAOYSA-N 297.403 -0.847 0 1 CBAF N=C(N)c1ccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2c1 586890678 OKEJFNJLKQTGKH-JGVFFNPUSA-N 264.241 -0.674 0 1 CBAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](O)[C@@H](O)CO)O2 587402985 DCUBWJQGYUVVGW-SRVKXCTJSA-N 267.281 -0.375 0 1 CBAF C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)c1cccnc1 1857647205 PEDMZNCWWJVTMO-KOLCDFICSA-N 278.360 -0.151 0 1 CBAF CN(C)Cc1cn([C@@H]2CO[C@@H]3[C@@H](O)CO[C@H]32)nn1 2356316296 UBQUJXUZZVQJMI-VPOLOUISSA-N 254.290 -0.961 0 1 CBAF CN1CC(=O)N2CC[C@@H](NC(=O)c3cccs3)[C@H]2C1=O 2356813247 CEQHLFXLPKQFSL-KCJUWKMLSA-N 293.348 -0.081 0 1 CBAF COC(=O)n1nc2c(=O)n(C)c3ccccc3n2c1=O 27187073 HXFVSFZMBQRQNZ-UHFFFAOYSA-N 274.236 -0.038 0 1 CBAF COC(=O)CCC(=O)CNC(=O)[C@@H](C)NC(C)=O 40940429 RMLMBZJJGKDYIM-SSDOTTSWSA-N 258.274 -0.851 0 1 CBAF N=C(N)c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1 586887067 DJVOLRPDLHEDPC-RKDXNWHRSA-N 250.258 -0.766 0 1 CBAF C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cn1)C(=O)O 13220711 JMPPBIHLLDHZDB-RCOVLWMOSA-N 253.258 -0.754 0 1 CBAF C/C=C/Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 28252099 OKFCOLXCUYUDRL-LZDJJOMISA-N 282.296 -0.704 0 1 CBAF CS(=O)(=O)Nc1cc(C(=O)C[C@@H](O)CN)ccc1O 28957995 TVOHLYHQVLSCIX-MRVPVSSYSA-N 288.325 -0.344 0 1 CBAF CC(=O)c1cn([C@@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 40737665 AIQHJGDQZXHKRM-CIUDSAMLSA-N 286.309 -0.904 0 1 CBAF O=c1ccn(CCCN2CCC[C@H]2CO)c(=O)[nH]1 64446510 VGGAVTOTHPGQGN-JTQLQIEISA-N 253.302 -0.617 0 1 CBAF CCNC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1 95907744 PTNZLTSLTQFTNQ-UTUOFQBUSA-N 282.340 -0.277 0 1 CBAF CC1=NNC(=O)[C@H]1Cn1c(=O)c(=O)[nH]c2ccccc21 101983433 WSUUWMWFVGMPFE-QMMMGPOBSA-N 272.264 -0.188 0 1 CBAF C[C@@H]1CC=C2C(CO)(CO)[C@](C)(O)[C@H]3C[C@]21[C@@H](O)C(=O)O3 2356615295 CSAQCZOWKUSOKN-BGDVKMHASA-N 298.335 -0.649 0 1 CBAF O=C(O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)c1c[nH]c2ccccc12 2356804836 VANLGDRDLRCFJZ-SFTQSGBHSA-N 293.275 -0.236 0 1 CBAF Cc1cn(CC(=O)NCCCn2ccnc2)c(=O)[nH]c1=O 61936484 WCGRTVKVOVMUJR-UHFFFAOYSA-N 291.311 -0.752 0 3 CBAF CCN(CC)CCC(O)(P(=O)(O)O)P(=O)(O)O 3172382 SJGAOTDCRVFQOS-UHFFFAOYSA-N 291.177 -0.280 0 1 CBAF O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O 13683263 RZIOHTDLDUFVCW-UHFFFAOYSA-N 290.231 -0.057 0 1 CBAF CCOC(=O)/C=C/Cn1cnc2nc(N)[nH]c(=O)c21 27189683 LFWJXBHUTPIJOC-ONEGZZNKSA-N 263.257 -0.179 0 1 CBAF COCn1cc(CCOC(C)=O)c(=O)n(COC)c1=O 82153146 MKIYYOWZCRVQRT-UHFFFAOYSA-N 286.284 -0.677 0 1 CBAF CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356546365 IYYLWUBYNBJYNW-MOWSAHLDSA-N 298.291 -0.703 0 1 CBAF O=c1[nH]c(N2CCOCC2)c(Br)c(=O)[nH]1 14972633 GVUOPSNMFBICMM-UHFFFAOYSA-N 276.090 -0.338 0 1 CBAF O=c1n([C@@H]2CS[C@@H](CO)O2)ccc2nc(CO)cn12 26834286 ZCUKOIMOPFVOGE-UWVGGRQHSA-N 283.309 -0.431 0 1 CBAF CSC[C@@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O 26990122 PLIGEAXYYNDCDB-QRPIXLCVSA-N 295.368 -0.362 0 1 CBAF O=c1[nH]cnc2c1ncn2C1C[C@H](CO)[C@H](CO)C1 28635155 MBOBOWQNGJNAEK-JVHMLUBASA-N 264.285 -0.329 0 1 CBAF COCCn1c(=O)c(NC(C)=O)c2n(c1=O)[C@H](C)CN2 82212344 NMZYHTURWDWUFT-SSDOTTSWSA-N 282.300 -0.399 0 1 CBAF Cc1cn(CCCCP(=O)(O)O)c(=O)[nH]c1=O 84652982 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275.305 -0.291 0 1 CBAF endogenous,in-vitro CC[C@@H](O)C(=O)OCCOCCOCCOC 95579833 NGXUMZMSRATYNK-SNVBAGLBSA-N 250.291 -0.020 0 1 CBAF CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](Nc2ccc(C)cc2)[C@H]1O 1857547721 UIQTVNGYLBECDT-RKQHYHRCSA-N 283.324 -0.139 0 1 CBAF CC(C)CCN[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCC(N)=O 2356858439 SZZSBRIPBYJMSJ-VCDKRKBESA-N 272.345 -0.341 0 1 CBAF NC(=O)c1ncn2c(=O)n(Cc3ccco3)nnc12 39172169 JIUPVLLAJKTBSW-UHFFFAOYSA-N 260.213 -0.974 0 1 CBAF OC[C@H]1O[C@@H](n2cnc3c2N=CN=C[C@@H]3O)C[C@@H]1O 66156317 RTSRXQQKWGEUQK-RBXMUDONSA-N 266.257 -0.699 0 1 CBAF C/C=C(/C)C(=O)OC[C@@H]1[C@@H](O)CN2CC[C@@H](O)[C@@H]12 238773684 AHEFJHUJTOUGNG-ATZCRFCSSA-N 255.314 -0.078 0 1 CBAF CC(=O)[C@H](C)C(=O)O[C@H]1CCN2C[C@H](O)[C@@H](CO)[C@H]12 238776139 UEASBNMLRVSIRE-KQKFNCTQSA-N 271.313 -0.819 0 1 CBAF O=S(=O)(O)c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1 586886399 ALZINBVDWCJPNK-RKDXNWHRSA-N 288.281 -0.804 0 1 CBAF COC(=O)[C@H](COCC(C)C)NC(=O)[C@@H](N)CC(=O)O 27999534 FQRARTMFPOJPEU-IUCAKERBSA-N 290.316 -0.881 0 1 CBAF CC(=O)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O 34245307 ACYSKFODOKGJMA-KXUCPTDWSA-N 284.268 -0.943 0 1 CBAF Nc1ccn([C@@H]2O[C@@]3(CO)CO[C@H]3C2(F)F)c(=O)n1 58599269 DISPTAPDCAHRIJ-BHNWBGBOSA-N 275.211 -0.881 0 1 CBAF CCS(=O)(=O)NCCCc1nc2c(O)ncnc2[nH]1 586944697 YAGMXXKQHRFTOS-UHFFFAOYSA-N 285.329 -0.070 0 1 CBAF COc1cc(O)c2c(c1)[C@@H](O)[C@@](O)(CO)CC2=O 2356453670 GOZFZLFZIQTZEI-NEPJUHHUSA-N 254.238 -0.256 0 1 CBAF COc1ccc([C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1O 34183684 NEAQPVOYHYPSER-BVALORAHSA-N 255.270 -0.872 0 1 CBAF biogenic,in-vitro COC1(OC)CN/C(=C\[N+](=O)[O-])N(C[C@@H]2CCOC2)C1 103283111 VIYJBWRSUMYBRP-OTXQMUPVSA-N 287.316 -0.007 0 1 CBAF CSC[C@@H](O)[C@H](O)CNCC1=CN=C2C(=O)N=CN=C12 169708434 DEBWLSKTMXUOMX-RKDXNWHRSA-N 296.352 -0.991 0 1 CBAF CC(=O)O[C@@H]1C=C[C@@H](NS(=O)(=O)NO)O[C@H]1C 299818711 AFDWFAFWWAVMNU-ARDNSNSESA-N 266.275 -0.968 0 1 CBAF O=c1cccccc1N1CCN(C[C@@H](O)CO)CC1 27993012 CYIKHSVQHDFERB-GFCCVEGCSA-N 264.325 -0.478 0 1 CBAF O=C(CP(=O)(O)O)N[C@H](C1CC1)P(=O)(O)O 28104296 WTOHYFKFHHCGOL-LURJTMIESA-N 273.118 -0.806 0 1 CBAF Cc1c(CNCCCN2CCOCC2)no[n+]1[O-] 29559600 DXNZNENHIGSFOV-UHFFFAOYSA-N 256.306 -0.572 0 1 CBAF OC[C@@H](O)[C@@H](O)[C@H](O)c1c[nH]c(-c2cscn2)n1 40412405 KBYFHLBRCFRCIO-IWSPIJDZSA-N 271.298 -0.719 0 1 CBAF O=c1cc(CO)oc(-c2oc(CO)cc(=O)c2O)c1O 13376986 SBAWSKBDCSMRPE-UHFFFAOYSA-N 282.204 -0.344 0 1 CBAF endogenous,in-man CCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@H](N)CCSCC 27996348 LREGJPDHPZEXTR-IVZWLZJFSA-N 292.401 -0.114 0 1 CBAF O=C(CP(=O)(O)O)N[C@@H](C1CC1)P(=O)(O)O 28104292 WTOHYFKFHHCGOL-ZCFIWIBFSA-N 273.118 -0.806 0 1 CBAF CC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)CCN2 82204859 IGLDRUGOSVJHRF-UHFFFAOYSA-N 252.274 -0.025 0 1 CBAF C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(N)c12 1857567936 VHNSJYUHUBLXPO-XIDUGBJDSA-N 291.307 -0.127 0 1 CBAF CO[C@]1(Cc2ccc(O)cc2)C(=O)O[C@@H]([C@@H](O)CO)C1=O 2356501333 VNGFZEKVMHJXNA-MJVIPROJSA-N 296.275 -0.832 0 1 CBAF CCOC(=O)[C@@H](C)NC(=O)[C@@H](O)[C@H](N)CCSCC 13914538 LREGJPDHPZEXTR-BBBLOLIVSA-N 292.401 -0.114 0 1 CBAF CC1(C)SC(=O)N[C@@H]1C(=O)NCCO[N+](=O)[O-] 29310689 UHFSOZLZYYZIRT-RXMQYKEDSA-N 263.275 -0.086 0 1 CBAF C[C@@H]1O[C@@H](OC(=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O 34571691 GDBUPEWJRQHTCI-FMLVPGBNSA-N 284.264 -0.624 0 1 CBAF Nc1nc(CC(=O)O)nc2c1nnn2C[C@@H]1CCCCO1 84688463 RXYVSDPSAZRHLX-ZETCQYMHSA-N 292.299 0.000 0 1 CBAF O=C1NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)S2)[C@@H]2CCC[C@@H]12 169337879 ADNGWVCBPOHGLJ-HOTMZDKISA-N 286.353 -0.108 0 1 CBAF N[C@H](N=O)c1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2c1 586894191 YRMDIIGGFKRIDB-HRDYMLBCSA-N 280.240 -0.235 0 1 CBAF CN1C[C@H]2COCCN2C2(C1)CN(Cc1cnc[nH]1)C2 2356289381 UWXOBGGXMREOGZ-ZDUSSCGKSA-N 277.372 -0.390 0 1 CBAF Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)C=C3F)c2n1 5975231 NJEYWVZTRIAXQY-AJAUBTJJSA-N 266.236 -0.266 0 1 CBAF O=C(NC(=O)N1CCNCC1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 28820198 RSXDLAUAVKLTQA-RGOKHQFPSA-N 297.311 -0.994 0 1 CBAF CCCCNC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O 40510718 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CC(=O)Nc1nc(=O)c2nc(COC(C)=O)cnc2[nH]1 13353733 PRSNWGXANDNWJV-UHFFFAOYSA-N 277.240 -0.265 0 1 CBAF C[C@H]1[C@@H]2C[C@]3(O)[C@]14CC(=O)[C@@](C)(O)[C@]3(C)COC(=O)[C@H]4O2 15156984 HHHKOJDWCXXGIP-QSEJMKEXSA-N 296.319 -0.202 0 1 CBAF CC(C)=CC(=O)N[C@@H](Cn1cncn1)CP(=O)(O)O 26171342 JKWAVGCZLHZRTJ-VIFPVBQESA-N 288.244 -0.093 0 1 CBAF C/C=C/c1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 29209043 SMBMLBOPIUXCIM-IFCFAVMDSA-N 268.269 -0.790 0 1 CBAF O=P(O)(O)C(CN1CCOCC1)P(=O)(O)O 39247568 BLEGKRLQIMPXTQ-UHFFFAOYSA-N 275.134 -1.000 0 1 CBAF COC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1 40538170 LBDZNBLTXQQPGI-ZOBORPQBSA-N 266.341 -0.343 0 1 CBAF C[C@@H]1C[C@H](O)N(CCN2CCOCC2)C(=S)N1 103200681 GCZNVOSKVGDQEZ-ZJUUUORDSA-N 259.375 -0.394 0 1 CBAF COc1cc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2cn1 586893950 WNOXXARYVPISRE-JGVFFNPUSA-N 253.214 -0.555 0 1 CBAF COCc1cn(C[C@@H]2C[C@H](N(C)C)[C@@H](O)[C@@H]2O)nn1 2356293768 KEPWGGMOGGACLZ-OHBODLIOSA-N 270.333 -0.904 0 1 CBAF CC(=O)N[C@H]1[C@@H]2OCCCO[C@H]2O[C@H]1COC(C)=O 2356445697 KIOHSSWHKYTINT-USZNOCQGSA-N 273.285 -0.415 0 1 CBAF CS[C@]1(Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O 2356593555 OGNOJEQUKKDYNU-MFKMUULPSA-N 280.349 -0.105 0 1 CBAF O=C(O)[C@@H]1C[C@H]2C[C@@H](NCc3nnn[nH]3)CC[C@H]2CN1 13756240 BCQLERBWDUHRTB-JXUBOQSCSA-N 280.332 -0.479 0 1 CBAF CCCC(=O)N1C[C@H](NCC(=O)O)C[C@H]1C(=O)O 27641265 GXGANYADEGBANL-SFYZADRCSA-N 258.274 -0.485 0 1 CBAF CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](NC(C)=O)[C@@H]1OC(C)=O 238761459 SDLVPTPUYCVLHT-WJSOEDTBSA-N 261.274 -0.825 0 1 CBAF C[C@H](O)[C@H](O)[C@H](O)C[C@H](O)c1cnc(Cc2cnco2)o1 238765422 XATPOJHTERRRGL-OIORRXCASA-N 298.295 -0.221 0 1 CBAF C[C@]1(O)C=CC=C(CO)[C@@H]2C[C@](C)(CO)[C@@]2(O)[C@H](O)C1 2356719103 OMAVQHVNZBZVDT-QRTUWBSPSA-N 284.352 -0.274 0 1 CBAF C[C@]1(O)C=CC=C(CO)[C@@H]2C[C@](C)(CO)[C@@]2(O)[C@@H](O)C1 2356719104 OMAVQHVNZBZVDT-RMEBNNNOSA-N 284.352 -0.274 0 1 CBAF CO[C@]1(C)OC(=O)[C@@]23[C@H](O)C(=O)C[C@@H](O[C@H]21)[C@H]3C 2356720922 NURINWLNSWNTQS-FIUDTNMXSA-N 256.254 -0.371 0 1 CBAF Nc1ncnc2c1ncn2COCOCP(=O)(O)O 1552429 BFKWMPLTKXJPBN-UHFFFAOYSA-N 289.188 -0.508 0 1 CBAF O=c1[nH]cnc2c(CN3[C@H](CO)C[C@@H]3CO)c[nH]c12 14977917 ZZDOJITUEXBERC-DTORHVGOSA-N 264.285 -0.821 0 1 CBAF C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC1CCCC1 26571725 DLBLFBVFAWXGLQ-CBAPKCEASA-N 271.317 -0.648 0 1 CBAF Nc1nc2c(ncn2/C=C2\C[C@]2(F)CO)c(=O)[nH]1 28639279 ILGQQKONHVZYNI-FWYAXHSGSA-N 251.221 -0.353 0 1 CBAF CN(C)Cc1cn(CC[C@@H]2CC[C@H](N)[C@@H](CO)O2)nn1 95676913 RSSFQYFOHBQLRO-RWMBFGLXSA-N 283.376 -0.403 0 1 CBAF O=C1O[C@H]([C@@H](O)COC(=O)[C@@H]2CCCNC2)C(O)=C1O 101102391 WAGIGHPSPNXLBV-MATHAZKKSA-N 287.268 -0.857 0 1 CBAF NC(=O)c1cccc2nc([C@@H](N)CP(=O)(O)O)[nH]c12 586923306 QDMNYDGZQGUDNE-LURJTMIESA-N 284.212 -0.161 0 1 CBAF O=C(O)[C@@H]1NC[C@H]2Cc3nc4nc(O)nc(O)c4cc3[C@@H]21 587556740 YOYKFJPCCXNOMK-AZHPSCLISA-N 288.263 -0.252 0 1 CBAF NC(=S)NN[C@H](c1ccc(O)cc1)n1cnnn1 1857533602 OYNRHKKNXXCEJU-QMMMGPOBSA-N 265.302 -0.737 0 1 CBAF OCCCCCCCC[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356596432 HXPJTYQZIBOWBR-ZSLBOAEBSA-N 291.388 -0.875 0 1 CBAF CCC(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O 14944912 VIPZFBVMNXXPOS-IQJOONFLSA-N 269.301 -0.872 0 1 CBAF Nc1ncnc2c1c(Cl)cn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O 59023801 NXNJECXLCREJCN-QNSHHTMESA-N 296.714 -0.138 0 1 CBAF OC[C@@H](O)[C@@H](O)c1nc2cnc(C(F)(F)F)[nH]c-2n1 586891611 RPKCOXRHFIPVJB-RFZPGFLSSA-N 278.190 -0.290 0 1 CBAF CS(=O)(=O)/C=C/c1nc2c(O)nc(O)nc2[nH]1 586927744 VWZWYWWBXYUUGA-NSCUHMNNSA-N 256.243 -0.221 0 1 CBAF NCCOCc1nc2ccc(S(N)(=O)=O)cc2[nH]1 587246739 VFCRSBFRNWBYAJ-UHFFFAOYSA-N 270.314 -0.314 0 1 CBAF Nc1[nH]cc[n+]1Cc1nc(O)[nH]c(=O)c1Br 13553976 CIBOPDUQCNMGFE-UHFFFAOYSA-O 287.097 -0.516 0 1 CBAF NCCCn1c(CCN)nc2cc(C(N)=O)ccc21 473112951 DUMWKJNRWPLXHR-UHFFFAOYSA-N 261.329 -0.015 0 1 CBAF C[C@@H]1O[C@H](Oc2ccccc2CN)[C@H](O)[C@H](O)[C@H]1O 2356403171 ATQGYQHJFMZNGI-UKBIYJAHSA-N 269.297 -0.648 0 1 CBAF O=C(O)C[C@@H](NC(=O)C1=CC(O)=CN[CH]1)C(=O)O 2356453701 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C[C@@H](O)[C@H](N)c1nc(Cc2cnc[nH]2)c(O)n1CC(=O)O 103561729 PKFPQVBROAQRSI-LDWIPMOCSA-N 295.299 -0.632 0 1 CBAF in-vitro CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cncn2)[C@H]1O 2356294857 FCOMULRRDWLSIN-JCIQBVFBSA-N 268.317 -0.451 0 1 CBAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NC(C)C)[C@H]1O 2356738463 PYCFBYAPVLPXAR-GARJFASQSA-N 259.350 -0.180 0 1 CBAF Nc1nc2c(ncn2[C@@H]2C[C@H](CO)C[C@H]2O)c(=O)[nH]1 6585317 KJJMTAUXNQEDPR-RRKCRQDMSA-N 265.273 -0.994 0 1 CBAF OC[C@@H]1O[C@H](OCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 14651638 MLRIJUWUQTVDQE-NDKCEZKHSA-N 284.308 -0.954 0 1 CBAF endogenous,in-man Nc1cc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)n[nH]c2c(=S)[nH]1 17210173 PTHQAQQFLXGMLE-VSZSQGRHSA-N 298.324 -0.643 0 1 CBAF NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)n1 26851985 MJGRLVFUXUWIRC-DBRKOABJSA-N 262.262 -0.627 0 1 CBAF CC(=O)c1cn([C@@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27888389 AIQHJGDQZXHKRM-HLTSFMKQSA-N 286.309 -0.904 0 1 CBAF O=C(O)CNC(=O)c1c(O)n2ccccc2nc1=O 68201516 PCDZHLFMSCQCTD-UHFFFAOYSA-N 263.209 -0.786 0 1 CBAF CCC[C@H](NC(=O)CP(=O)(O)O)P(=O)(O)O 28104850 COFYPMZWFZTJHT-ZCFIWIBFSA-N 275.134 -0.416 0 1 CBAF CN(C)C(=O)C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1 95904491 RVDYDTGJGNSYQY-SRVKXCTJSA-N 282.340 -0.325 0 1 CBAF NC(=O)[C@@H]1CCCN1C(=O)CCP(=O)(O)O 13648273 UEXVQLAJPPKUKW-LURJTMIESA-N 250.191 -0.970 0 1 CBAF O=C(O)c1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cc1F 586888030 HDDGPQAIVDUBRK-RKDXNWHRSA-N 270.216 -0.213 0 1 CBAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](CO)(C[C@H](O)CO)N1 962924512 SOUZEJXHEOJLBA-VHRBIJSZSA-N 299.298 -0.645 0 1 CBAF COCc1cn(C[C@@H]2C[C@H](N(C)C)[C@H](O)[C@@H]2O)nn1 2356293766 KEPWGGMOGGACLZ-IXLVHKGHSA-N 270.333 -0.904 0 1 CBAF COCC(=O)N1CCN2[C@@H](CN(C)CC2(C)C)C1 2356302842 GDBBYLUQXBIAKN-NSHDSACASA-N 255.362 -0.130 0 1 CBAF OC[C@H]1N[C@H](CSCc2ccccc2)[C@@H](O)[C@@H]1O 26474302 MWSUGLNBMKTTQD-FDYHWXHSSA-N 269.366 -0.026 0 1 CBAF CCC(=O)O[C@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12 26942026 QMHARQDNMKBOTA-FLRBJKBBSA-N 276.285 -0.462 0 1 CBAF CCCc1cn([C@H]2C[C@@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 27881424 FLKWXTHVVIQNHN-KXUCPTDWSA-N 286.353 -0.154 0 1 CBAF O=c1ccn(C/C=C/CCP(=O)(O)O)c(=O)[nH]1 34853124 HEHXPGYOJLWXPS-OWOJBTEDSA-N 260.186 -0.339 0 1 CBAF OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1 40538222 OGMKEJTXCCFISS-FVCCEPFGSA-N 252.314 -0.997 0 1 CBAF in-vitro O=c1[nH]c(O)c(Cc2ccc(OCCO)cc2)c(=O)[nH]1 45319830 XGZSFKQXSYWAGS-UHFFFAOYSA-N 278.264 -0.269 0 1 CBAF C[C@H](Oc1ccccc1)C(=O)N[C@H]1CNC(=O)NC1=O 198131998 OFFBWRFQHFATFD-WPRPVWTQSA-N 277.280 -0.222 0 1 CBAF Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)[C@H](O)[C@H](O)CO 238784732 NGVFCDKVOUWTPW-KOLSJAJHSA-N 286.280 -0.334 0 1 CBAF O=C1COc2cc3[nH]c([C@@H](O)[C@@H](O)CO)nc3cc2N1 586886845 CEYIQMFZGLGEOT-KWQFWETISA-N 279.252 -0.720 0 1 CBAF NC[C@@H](N)CCC(=O)NCCCn1cccc(O)c1=O 1772584134 QFPOSBQPUIOOPY-JTQLQIEISA-N 282.344 -0.874 0 1 CBAF COCC(=O)N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@H]1O 2356287734 PCGCNMBIIYBXCZ-YRRQLQLVSA-N 266.297 -0.578 0 1 CBAF CC=C[C@@H]1C=C[C@H](O)[C@H]2O[C@@]3(C)[C@@H](O)[C@]21C(=O)N3OC 2356623304 UYPHRYQQVRKGSZ-JKIMBZHGSA-N 281.308 -0.025 0 1 CBAF C[C@@H]1OC(=O)C=C[C@H](O)[C@@H](C)OC(=O)C=C[C@H]1O 2356644588 LYHFOAGYEICQQA-FIRGSJFUSA-N 256.254 -0.302 0 1 CBAF O=C(O)c1nc2c(=O)[nH]c3ccc(-n4cnnc4)cc3n2n1 13864081 BTJJJRVXGCKZCD-UHFFFAOYSA-N 297.234 -0.150 0 1 CBAF CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@@H]1NC(C)=O 28096192 YQUCNOUQEZHVSC-INTQDDNPSA-N 299.327 -0.946 0 1 CBAF CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1 95904579 WVBHSZLYNUFQEQ-IJLUTSLNSA-N 284.356 -0.101 0 1 CBAF Cc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-] 101104398 JNXMVALPSVBKBV-UHFFFAOYSA-N 263.301 -0.216 0 1 CBAF CNc1ccc(C(=O)O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 2356399249 QTQDEWDRPTZMDX-JEWBNCFJSA-N 297.307 -0.287 0 1 CBAF C[C@H](NC(=O)[C@H](N)CC(=O)O)NC(=O)N1CCCC1 1643517 LDYORJMMAKOHET-HTQZYQBOSA-N 272.305 -0.944 0 1 CBAF CC1(C)[C@](O)(C(=O)O)C[C@](C)(O)[C@@](C)(O)[C@]1(C)O 95535635 GLAWACPVEOUKAQ-IRCOFANPSA-N 262.302 -0.515 0 1 CBAF Cc1ccc2c(c1)C=NN(S(=O)(=O)N(C)C)B2O 195049756 UDAWFKXDALUATO-UHFFFAOYSA-N 267.119 -0.862 0 1 CBAF Nc1ncnc2c1ncn2O[C@H]1CS[C@@H](CO)O1 5941419 RYKPHLAAPYSUHB-WDSKDSINSA-N 269.286 -0.755 0 1 CBAF CN(Cc1nnn[nH]1)[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1 13756242 WBYDIZUWYAKAAM-VLEAKVRGSA-N 294.359 -0.137 0 1 CBAF CCCn1c(=O)n(CC(=O)O)c(=O)c2[nH]cnc21 13827037 PKSLDWTUYSYEGD-UHFFFAOYSA-N 252.230 -0.619 0 1 CBAF CC(=O)OCCOn1cnc2c(S)nc(N)nc21 27647699 HYMZKWSRQRIFRA-UHFFFAOYSA-N 269.286 -0.311 0 1 CBAF COC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O 28004172 FOUYAXGWRXSTGX-BQBZGAKWSA-N 278.330 -0.801 0 1 CBAF CCc1cn([C@@H]2C[C@@H](CO)[C@@H](CO)S2)c(=O)[nH]c1=O 31871147 DAGGSMRONFTFTG-AEJSXWLSSA-N 286.353 -0.296 0 1 CBAF Nc1nc2c(ncn2[C@@H]2CC[C@H](O)C[C@H]2O)c(=O)[nH]1 32062293 UFIUQLLQJRETMD-RRKCRQDMSA-N 265.273 -0.851 0 1 CBAF CN1CCN(c2cc(N)nc(NCCO)n2)CC1 71341913 ZUBSFEQQFUFJMC-UHFFFAOYSA-N 252.322 -0.785 0 1 CBAF C[C@@H](O)CNc1nc(N)nc2c1ncn2C[C@@H](C)O 95590075 FRHBKPUYUFMTJV-RNFRBKRXSA-N 266.305 -0.418 0 1 CBAF CCOP(=O)(C[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)OCC 254145333 LYEYSPMBJBJGLG-KATARQTJSA-N 284.245 -0.266 0 1 CBAF O=C(N[C@H](Cn1ccc(O)nc1=O)C(=O)O)C1CCC1 2356692179 MQPNOYTXFLGNRF-MRVPVSSYSA-N 281.268 -0.682 0 1 CBAF CN1C=C2C=C(C(N)=O)NC3=C2[C@@H]1C(N)=C(Cl)C3=N 2356831847 JSGXGPCTIOLSBV-LLVKDONJSA-N 277.715 -0.147 0 1 CBAF Cc1cn2c(O)c3ncn(COC(CO)CO)c3nc2n1 5081 GAGUOPXNEPZQHH-UHFFFAOYSA-N 293.283 -0.580 0 1 CBAF CC[C@H](C)[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 15261485 SNCKGJWJABDZHI-LKEWCRSYSA-N 260.290 -0.206 0 1 CBAF endogenous,in-vitro NS(=O)(=O)c1cc2c(s1)C[C@@H](O)CS2(=O)=O 27657162 ZGRYQDHDZGJMNF-SCSAIBSYSA-N 283.352 -0.914 0 1 CBAF NC1=NC(=O)[C@H]2NC(N)=C(Cc3ccsc3)[C@H]2N1 27759072 ZJESHADKOLVRNS-SFYZADRCSA-N 263.326 -0.754 0 1 CBAF COC(=O)CC[C@H](N)c1nc2c[nH]c(=N)[nH]c-2n1 587260173 SBRAGVKGEHHJGT-YFKPBYRVSA-N 250.262 -0.330 0 1 CBAF COc1cc2c3c(c1)O[C@H](C[C@@H](O)[C@@H](O)CO)[C@@H](C2)C3=O 587455082 ILMKKQMXSXHTAG-WISYIIOYSA-N 294.303 -0.085 0 1 CBAF Cc1cn([C@@H]2C[C@H](N(C)C)[C@H](CO)O2)c(=O)[nH]c1=O 5833740 MOGRRYAKLPVBAF-GUBZILKMSA-N 269.301 -0.945 0 1 CBAF O=C1O[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@H]2N1c1ccccc1O 32296185 XBYMZYWXQBJAJG-LZQZFOIKSA-N 297.263 -0.844 0 1 CBAF endogenous,in-man Cc1cn(C[C@@H](C)OCP(=O)(O)O)c(=O)[nH]c1=O 38207312 XIZPVMOLDUEBMU-SSDOTTSWSA-N 278.201 -0.615 0 1 CBAF CS[C@@H]1O[C@H](Cn2cnc3c(O)ncnc32)[C@@H](O)[C@H]1O 2356397907 KHOAKFWUEHUJTA-FCKMSMMTSA-N 298.324 -0.658 0 1 CBAF Cc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1C 2356656606 VSWQCHSTKUUEID-VXUPGSCNSA-N 298.291 -0.426 0 1 CBAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C3CCNCC3)C[C@H]12 3785008 BUMBBJQTFJDTQO-AVPPRXQKSA-N 280.324 -0.064 0 1 CBAF CC(C)C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)P(=O)(O)O 26285805 TYTUMDUXGAGYCB-HTQZYQBOSA-N 296.260 -0.155 0 1 CBAF CC(=O)N[C@H](C(=O)NCc1ccccc1)c1nnn[nH]1 26992322 FKMUGEQXLSGPNE-JTQLQIEISA-N 274.284 -0.307 0 1 CBAF C[C@@H](COC(=O)[C@@H]1CC[C@@H]1C)NC(=O)[C@H](N)CC(=O)O 27656034 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CCCSCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 98208892 VPHBOBPNUZWASC-GCHJQGSQSA-N 296.385 -0.664 0 1 CBAF in-vitro CSC[C@H](O)[C@@H](O)CNCc1c[nH]c2c(=O)[nH]cnc12 117612731 ANFGJKWKGAPTFC-IUCAKERBSA-N 298.368 -0.574 0 1 CBAF CN(CCc1ccccn1)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](N)[C@H]1O 2356855847 RTVGMJQRIXDUBE-HTOAHKCRSA-N 279.340 -0.632 0 1 CBAF CC(C)[C@@H](N)C(=O)N[C@H](C(=O)O)/C(Cl)=C/C(=O)O 5761309 LIRMHXHUVGJKBB-RGEPLVOSSA-N 278.692 -0.254 0 1 CBAF in-vitro NNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1F 5849467 WFIWSSAPYXABIA-KORWRZNCSA-N 268.252 -0.270 0 1 CBAF O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)C=C1F 5893418 UWYJNOCGBDXECT-XUOSJQGZSA-N 252.205 -0.137 0 1 CBAF COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F 27322899 JDLZXMKKHZODEJ-FBSDJGSXSA-N 298.274 -0.389 0 1 CBAF CS(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 29563975 CFSCKJKCYRGKCO-UHFFFAOYSA-N 267.266 -0.676 0 1 CBAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc3cn[nH]c3cc2[nH]1 586885260 BRLOBAWBJKPFPW-BDAKNGLRSA-N 262.225 -0.082 0 1 CBAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586893586 VWLMGVGQBLXEGO-YUMQZZPRSA-N 278.224 -0.376 0 1 CBAF N=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)C2=CF)c(O)n1 2356331200 GFFXZLZWLOBBLO-CNUIFLNQSA-N 257.221 -0.828 0 1 CBAF COC[C@@H]1C[C@H](NC(=O)NC(C)(C)C)[C@H](O)[C@@H]1O 2356634264 BIWKRLBKLNZPON-QEYWKRMJSA-N 260.334 -0.159 0 1 CBAF OCCCCCCCC[C@H](O)[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 2356753272 IXMOEKXFFGCKRB-MBJXGIAVSA-N 291.388 -0.875 0 1 CBAF C[C@H](O)CC=c1c(O)nc(=Cc2ccccc2)c(=O)n1C 2356820088 FIBGJDKUXDEBMY-NSHDSACASA-N 286.331 -0.134 0 1 CBAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@@H](O)CO[C@@H]12)c1cccs1 2356834122 JZQLISGEFWNUTL-GOZTYBTRSA-N 291.350 -0.447 0 1 CBAF CCCn1nnnc1NC(=O)N[C@H](C)Cn1cncn1 23380383 OLJMDIBGJHPOFI-MRVPVSSYSA-N 279.308 -0.115 0 1 CBAF CCNC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 27711784 OAKRHZSLVOXPCP-IVZWLZJFSA-N 269.301 -0.897 0 1 CBAF OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc(-n2cccn2)cc1 40935087 GPSVJTWVWCCLOC-QLFBSQMISA-N 289.335 -0.229 0 1 CBAF 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CC1CCN(C(=O)C[C@@H]2O[C@H](CN)[C@H](O)[C@H]2O)CC1 2356876262 ZIXRZWRMHVWZKL-LFSVMHDDSA-N 272.345 -0.917 0 1 CBAF OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc2cccc(O)c2n1 40954267 PTIZNJHJCXCCEI-OSAQELSMSA-N 290.319 -0.161 0 1 CBAF CS(=O)(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1 67897478 BRTSVAZCLVSFRT-ZJUUUORDSA-N 274.342 -0.732 0 1 CBAF CC(=O)N(CCn1cnc2c(N)ncnc21)CC(=O)O 13860031 LWDVEOLHKYFSLT-UHFFFAOYSA-N 278.272 -0.658 0 1 CBAF O=C1COc2cc3[nH]c([C@H](O)[C@H](O)C(=O)O)nc3cc2N1 586894189 YPLUZHDZQPLTOJ-ZJUUUORDSA-N 293.235 -0.627 0 1 CBAF CNc1nc(F)nc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O 653847553 WROFVBGCFVFHIE-KQYNXXCUSA-N 283.263 -0.354 0 1 CBAF CCCC(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(N)=O 1911576545 YKCIIJIKJNUQIK-UWVGGRQHSA-N 286.376 -0.754 0 1 CBAF CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356546364 IYYLWUBYNBJYNW-GHMOJZLGSA-N 298.291 -0.703 0 1 CBAF COc1ncnc2c1ncn2O[C@@H]1CS[C@@H](CO)O1 6483490 UOFZWXHLYVRTSV-RQJHMYQMSA-N 284.297 -0.329 0 1 CBAF CCOC(=O)C(=O)Nc1c(Cl)nc(O)[nH]c1=O 49071936 GCCNRPWCWIPKRX-UHFFFAOYSA-N 261.621 -0.370 0 1 CBAF N[C@H](CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O 50027257 JBYHYGBHQRJGIA-ZJUUUORDSA-N 296.279 -0.694 0 1 CBAF endogenous,in-vitro O=C(O)CCC(=O)NN1CN[C@@H](Cc2ccccc2)C1=O 64485720 OIPAHWNGAMKOIE-NSHDSACASA-N 291.307 -0.117 0 1 CBAF O=C1CC[C@@H](N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@H]3C2=O)C(=O)N1 100047660 URPJPYAYMWPUPR-QVKSAMRXSA-N 276.292 -0.177 0 1 CBAF in-man O=C(O)CN1C(=O)/C(=C\c2ccc(O)nc2)NC1=S 474607139 JQIIEURWWUTAAE-XVNBXDOJSA-N 279.277 -0.071 0 1 CBAF COC(=O)c1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1OC 586888776 JMEVTUPHXJHFEP-WCBMZHEXSA-N 296.279 -0.255 0 1 CBAF N[C@H]1CCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O 2356792896 GXXJEFHQIHLKQC-RYUDHWBXSA-N 277.324 -0.343 0 1 CBAF CCN1C(=O)N(C(C)=O)[C@H]2[C@@H]1N(C(C)=O)C(=O)N2C(C)=O 356315 TZZJLROVIZDDJG-VHSXEESVSA-N 296.283 -0.227 0 3 CBAF OC[C@@H](O)[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@@H](O)[C@@H]1O 3897837 LWJXCPUBUNYREK-DGORSVRFSA-N 289.715 -0.448 0 1 CBAF CSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O 5141416 WBPLMFVTQMIPLW-MFYTUXHUSA-N 296.352 -0.004 0 1 CBAF in-vivo,metabolite CCn1nnnc1-c1onc(O)c1C[C@H](N)C(=O)O 13643770 FMKVWGBJZLZPFM-YFKPBYRVSA-N 268.233 -0.992 0 1 CBAF OC[C@@H]1N[C@H](CSCc2ccccc2)[C@@H](O)[C@@H]1O 26474296 MWSUGLNBMKTTQD-UMSGYPCISA-N 269.366 -0.026 0 1 CBAF O=P(O)(O)C(O)(CC1=CC=CNC1)P(=O)(O)O 28362024 YRDAAESTPFRNFP-UHFFFAOYSA-N 285.129 -0.579 0 1 CBAF Nc1nc(=O)n([C@@H]2CO[C@@H](CO)[C@H](O)C2)cc1Cl 40520367 MTWKTSQQFVLXEJ-ARDNSNSESA-N 275.692 -0.838 0 1 CBAF CSCC(CO)(CO)NCc1c[nH]c2c(N)ncnc12 84671852 GHBSKAVAFUPYHK-UHFFFAOYSA-N 297.384 -0.284 0 1 CBAF CC=CS[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 2356412137 IMDMJJAEVKFIJE-XPUUQOCRSA-N 276.314 -0.028 0 1 CBAF Cc1cn(CC2=NCC(C)(C)CN2)c(=O)[nH]c1=O 1860157 SWMQTPPZFUAEMK-UHFFFAOYSA-N 250.302 -0.127 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](CO)[C@H]1CO 3779689 ZGCLIXGLQFSZRB-IWSPIJDZSA-N 261.285 -0.264 0 1 CBAF O=c1ccncn1C[C@@]1(O)C[C@H]2NCCC[C@@H]2O1 26576373 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CC(C)CNC(=O)CNC(=O)[C@H](O)C(C)(C)CO 96917914 WOXIPYDYSMEWHC-JTQLQIEISA-N 260.334 -0.746 0 1 CBAF O=C(O)CCC(=O)NC[C@@H]1Cn2ccnc2CO1 2356524874 DSGZIIKRJBSDOG-MRVPVSSYSA-N 253.258 -0.237 0 1 CBAF Nc1nc(N)c2ncn([C@H]3C[C@@H](F)[C@@H](CO)O3)c2n1 5117754 VWQYIIIPRYCMSY-HSUXUTPPSA-N 268.252 -0.391 0 1 CBAF CC(C)(CO)[C@@H](O)C(=O)NCC(=O)NCc1ccccc1 96917928 FZUXYIFGBRTTMZ-ZDUSSCGKSA-N 294.351 -0.202 0 1 CBAF CS(=O)(=O)N1C[C@@H]2OCC(=O)N(CC3CCC3)[C@H]2C1 2356294119 YPXQIXBNYUGUHF-QWRGUYRKSA-N 288.369 -0.342 0 1 CBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](N(C)C)[C@@H]1O 2356295079 FOIVNPDJDNJPRG-DGORSVRFSA-N 253.302 -0.221 0 1 CBAF COC(=O)[C@@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)OC 2356497296 JTYHGABIYFXIMS-MFKMUULPSA-N 284.264 -0.627 0 1 CBAF C[C@@H]1O[C@H](OCc2ccc(O)cc2O)[C@H](O)[C@H](O)[C@H]1O 2356720840 LHAMKIPTUDWAOW-HQXRFNHTSA-N 286.280 -0.558 0 1 CBAF CN1C(=O)[C@]2(O)Cc3ccccc3N2C(=O)[C@H]1CO 2356721454 FHJQHCKBAXMQOE-ZWNOBZJWSA-N 262.265 -0.903 0 1 CBAF O=C1OCC[C@@H]1NS(=O)(=O)NCCc1ccccc1 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COC(=O)[C@H](O)[C@@H]1O[C@H](O)[C@@H](O)[C@H]1OCc1ccccc1 2356528126 RAAPRDZMRIATKY-HXNLIRTISA-N 298.291 -0.816 0 1 CBAF COCC(=O)NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O 2356721894 RJDOSSFQWLMLOY-OBJOEFQTSA-N 295.339 -0.938 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1O/C(=C\Cl)[C@H](O)[C@@H]1O 27723525 CHJNOSMDBFGGQH-HZEBADIDSA-N 283.675 -0.261 0 1 CBAF Nc1ncc2ncn([C@@H]3CO[C@@H](CO)[C@H](O)C3)c2n1 40520307 OWVQJTCUGMDRQE-ZQARSLAVSA-N 265.273 -0.908 0 1 CBAF N[C@@H](CC[PH](O)(O)/C=C1\CCOC1=O)C(=O)O 169723280 IKTIRNAMHDNLDT-XPPMVYLVSA-N 265.202 -0.816 0 1 CBAF O[C@@H]1[C@@H](C(F)F)O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@H]1O 200872390 QGBWBARJAAJENQ-CRYJZLASSA-N 280.296 -0.125 0 1 CBAF CS[C@@H]1O[C@H](Cn2cnc3c(O)ncnc32)[C@@H](O)[C@@H]1O 2356397909 KHOAKFWUEHUJTA-GIDNPQMSSA-N 298.324 -0.658 0 1 CBAF Nc1ncnc2c([C@H]3C[C@H](O)[C@@H](CO)O3)n[nH]c12 16953435 OHPIJEVWOFSAIQ-KVQBGUIXSA-N 251.246 -0.882 0 1 CBAF CS(=O)(=O)Oc1ccc([C@H](O)[C@H](O)CO)cc1 72125938 HZEHOYLYUCZEGF-ZJUUUORDSA-N 262.283 -0.588 0 1 CBAF N=c1[nH]cc(F)c2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O 473096831 ARSGJCXAPPNIRH-ONOSFVFSSA-N 280.259 -0.822 0 1 CBAF CN(C)S(=O)(=O)CCc1nc2c(O)ncnc2[nH]1 586931396 BPUWEZLBMNIWTH-UHFFFAOYSA-N 271.302 -0.508 0 1 CBAF CC=C1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 1857742271 NYHGTAGORPZMSF-LAEOZQHASA-N 263.257 -0.437 0 1 CBAF COC[C@@H]1C[C@H](NC(=O)c2cccnc2)[C@H](O)[C@H]1O 2356294346 OPDAZICCOOXTJP-BJDJZHNGSA-N 266.297 -0.432 0 1 CBAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@@H]1O 2356425509 GOXIFAJQXIUTPO-ZIQFBCGOSA-N 296.327 -0.382 0 1 CBAF C[C@H](O)[C@@H]1OC(=O)[C@@H]2[C@@H]3CC(=O)O[C@H](C)[C@@H]3O[C@@H]12 2356646136 QWKPTJJZSKGASL-YYXNKIQESA-N 256.254 -0.372 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1O/C(=C/F)[C@H](O)[C@H]1O 27725916 NAWIFPQLACUTSO-FYCYOGKRSA-N 267.220 -0.530 0 1 CBAF C[C@H](C(=O)O)c1nn(C)c2nc(N)nc(O)c2c1=O 39233406 XUKTUWRGSZSUGO-VKHMYHEASA-N 265.229 -0.801 0 1 CBAF CSC[C@H](NCc1c[nH]c2c(=O)[nH]cnc12)[C@H](O)CO 117610067 XZZAMLCSKGDMOZ-DTWKUNHWSA-N 298.368 -0.574 0 1 CBAF Nc1nccc2c1ncn2[C@@H]1C[C@@H](CO)[C@@H](O)[C@H]1O 139815238 XNJHAZWZQGXOSC-HBJDUEGVSA-N 264.285 -0.711 0 1 CBAF in-vitro N=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)C2=CF)c(O)n1 2356331205 GFFXZLZWLOBBLO-NBEYISGCSA-N 257.221 -0.828 0 1 CBAF COCc1cn(C[C@@H]2C[C@H](NCC(C)C)[C@@H](O)[C@@H]2O)nn1 2356669232 RRJCQAAOYZWAEW-SCUASFONSA-N 298.387 -0.220 0 1 CBAF NC[C@H](N)CCCNC(=O)CCn1cccc(O)c1=O 1772616712 ICRCGLNRCMKUDJ-SNVBAGLBSA-N 282.344 -0.874 0 1 CBAF Oc1nc2c(c3cc4c(cc13)OCO4)C[C@H](O)[C@H](O)[C@@H]2O 2356770086 WUIRXRZETQZVRK-AQUOVQTQSA-N 291.259 -0.020 0 1 CBAF CC(C)NC(=O)N[C@@H]1CC[C@H](CCN)O[C@@H]1CO 95677473 RKCCKXKETMZMSY-GMTAPVOTSA-N 259.350 -0.049 0 1 CBAF CC1(C)O[C@H]2CCN3[C@@H]([C@@H]2O1)[C@@H](O)COS3(=O)=O 169301746 OLIVZDQVMAZFHY-RBXMUDONSA-N 279.314 -0.783 0 1 CBAF OCCNCc1nc(O)nc(O)c1Br 1857546065 WPOYLHRYOMEKLS-UHFFFAOYSA-N 264.079 -0.268 0 1 CBAF CCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 6411101 KXGTYHLMWACQAG-IVZWLZJFSA-N 270.285 -0.470 0 1 CBAF C=Cc1ccc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2c1 71340313 UXIMGWZJABJAQV-UHFFFAOYSA-N 281.293 -0.164 0 1 CBAF COC(=O)c1cn(CC(=O)Nc2ccon2)nn1 95783904 ORYWYPSCKHRGBP-UHFFFAOYSA-N 251.202 -0.309 0 1 CBAF NS(=O)(=O)c1ccc(SCCO)c2nonc12 96910443 QKSRZYGQQXSGRL-UHFFFAOYSA-N 275.311 -0.045 0 1 CBAF C[C@@H]1OC(=O)C[C@H]2[C@@H]1O[C@@H]1[C@H]2C(=O)O[C@@H]1[C@H](C)O 141415476 QWKPTJJZSKGASL-IFRILVJUSA-N 256.254 -0.372 0 1 CBAF CNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H]([C@H](C)O)O[C@@H]2S1 148943734 DYOCXHLLDLBZHU-ANBNMOMCSA-N 250.295 -0.518 0 1 CBAF O=P(O)(O)C(O)(CC1=CCC=NC1)P(=O)(O)O 169718337 GMHQSMQHHKRQEH-UHFFFAOYSA-N 285.129 -0.221 0 1 CBAF OC[C@@H]1Cc2nc3c(nc2CO1)[C@@H](CO)OCC3 2356802147 RWVJHSWSLMOLLQ-WRWORJQWSA-N 252.270 -0.484 0 1 CBAF COC(OC)[C@@H]1OC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 5582320 XYDALHCGTHICBK-NBEYISGCSA-N 295.299 -0.672 0 1 CBAF Cc1cn([C@@H]2CC[C@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O 27523620 HLDZQZDUIKWLCW-SFYZADRCSA-N 290.212 -0.300 0 1 CBAF CN(C)CCCN1CCN(c2n[nH]c(N)n2)CC1 27654607 UMMHCGKCCILMQN-UHFFFAOYSA-N 253.354 -0.539 0 1 CBAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NC(C)C)[C@@H]1O 2356738462 PYCFBYAPVLPXAR-DCAQKATOSA-N 259.350 -0.180 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1C(Cl)=C(CO)[C@@H](O)[C@H]1O 3801482 VPPZNGNUHCKCJC-HLTSFMKQSA-N 297.702 -0.830 0 1 CBAF NC[C@H](O)CNCCCCCCCCNC[C@@H](O)CN 13650058 VYACBFOHRYDHRR-KBPBESRZSA-N 290.452 -0.855 0 1 CBAF CN(C)c1ccc2c(c1)C(=O)N(C[C@H](N)C(=O)O)C2=O 34778355 NLRIIORQBUXJMD-JTQLQIEISA-N 277.280 -0.240 0 1 CBAF in-vitro CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)O)O[C@H]1CO 95675941 YHTHTGTWYCQHDQ-AEJSXWLSSA-N 272.301 -0.147 0 1 CBAF Nc1cc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2cc1N 586884729 ALKWXACCDPTBKL-SFYZADRCSA-N 252.230 -0.794 0 1 CBAF C[C@H](Cn1nnc2c(N)ncnc21)OCP(=O)(O)O 1538736 XOOBOMUYIQSTCZ-RXMQYKEDSA-N 288.204 -0.656 0 1 CBAF COC(=O)C[C@@H](SCCO)n1cc(C)c(=O)[nH]c1=O 6523429 JRXZTKOCDRURKC-MRVPVSSYSA-N 288.325 -0.368 0 1 CBAF O=C(O)[C@@H]1C[C@H]2C[C@H](Cc3nnn[nH]3)CC[C@H]2N1 13727646 MRJFRJRBZMGQGD-BGZDPUMWSA-N 251.290 -0.026 0 1 CBAF N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 34290101 LZLREEUGSYITMX-ZYHUDNBSSA-N 291.307 -0.401 0 1 CBAF endogenous,in-man NC(=O)CO[C@@H]1CO[C@@H]2[C@H](NC(=O)c3ccco3)CO[C@@H]12 2356305497 JLRAOQREDKGMMW-QNKRVWAESA-N 296.279 -0.954 0 1 CBAF O=C1O[C@]2(CO)C[C@H](C(=O)O)[C@@H](O)c3cc(O)cc1c32 2356436250 GFGPZKZYPGLCEO-FWDPORAESA-N 280.232 -0.112 0 1 CBAF COCCN[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccco2)[C@@H]1O 2356826050 HVNATCLDQHXUPQ-QMVSFRDZSA-N 298.339 -0.542 0 1 CBAF COc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1 3801395 QCWJONZOOIDYSL-RRKCRQDMSA-N 297.340 -0.226 0 1 CBAF COC1=CC(=O)N(C(=O)/C=C2/C=C(CO)C(=O)N2C)C1 33954878 ZNJVDXPVBMPLNR-WTKPLQERSA-N 278.264 -0.840 0 1 CBAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CN(C)C)[C@H](O)[C@@H]2O1 2356294357 OPFAKCVWGWHGCT-CVNCSBKSSA-N 286.372 -0.252 0 1 CBAF COc1cc([C@@H](C)O)c(S(=O)(=O)C[C@H](C)O)nn1 1655364 SSNFSNALWXNYNT-NKWVEPMBSA-N 276.314 -0.307 0 1 CBAF Cc1cn([C@H]2C[C@H](CF)[C@@H](CO)O2)c(=O)[nH]c1=O 6521303 HCMQGCRWHVEZEP-IWSPIJDZSA-N 258.249 -0.289 0 1 CBAF NCCCCC(NC(=O)[C@@H](N)CC(=O)O)=C(O)O 69486546 WXYHJRBZLPHHBS-LURJTMIESA-N 261.278 -0.681 0 1 CBAF endogenous,in-vitro OCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 96937881 HXPJTYQZIBOWBR-RKQHYHRCSA-N 291.388 -0.875 0 1 CBAF N[C@@H](CO)C(=O)NC(Cc1ccc(O)cc1)=C(O)O 100388072 GZYSQCNCKXADAD-VIFPVBQESA-N 268.269 -0.344 0 1 CBAF endogenous,in-vitro COc1ccc(C(=O)O[C@H]2[C@@H](OC)OC[C@H](O)[C@H]2O)cc1 169313765 SUPLYEZVLKNYNH-SFTQSGBHSA-N 298.291 -0.055 0 1 CBAF COC(=O)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O 169325424 QEMQNAQGXUOZQK-YUMQZZPRSA-N 261.274 -0.617 0 1 CBAF Oc1ccc(CN[C@@H]2C=C[C@H](O)[C@H](O)[C@H]2O)cc1 261128528 KQZGMQWFCALWMZ-VOAKCMCISA-N 251.282 -0.497 0 1 CBAF CCCNCC(C)(C)[C@@H](O)C(=O)NCCC(=O)O 1857649630 BPEDIQWXFCMEPT-JTQLQIEISA-N 260.334 -0.036 0 1 CBAF O=C(O)c1ccc2c(c1)C(=O)CC[C@@]21O[C@H](O)[C@@H](O)[C@@H]1O 2356320955 BAUPPZJHTWBQAS-AUZPSNTRSA-N 294.259 -0.373 0 1 CBAF COc1nc(N)nc2c1ncn2/C=C1\CC1(CO)CO 3648517 SIPMZEDNTNWSPI-XVNBXDOJSA-N 277.284 -0.367 0 1 CBAF CCOC(=O)[C@@H]1C[C@H]2O[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 25983595 KLJMWDHCGAZVEJ-YQXRAVKXSA-N 258.226 -0.262 0 1 CBAF N[C@H](CCSCCOCP(=O)(O)O)C(=O)O 40565472 FYPKAPNPOLNLQI-ZCFIWIBFSA-N 273.247 -0.327 0 1 CBAF Nc1nc2c(ncn2COC[C@@H](O)CF)c(=O)[nH]1 27987339 GSLTZPUFSBMBDH-YFKPBYRVSA-N 257.225 -0.994 0 1 CBAF CSCC[C@@H](N)C(=O)NC(CCC(N)=O)=C(O)O 100387578 IYWAGOSCVLRCJZ-ZCFIWIBFSA-N 277.346 -0.266 0 1 CBAF endogenous,in-vitro O[C@@H]1[C@H](NC2CCOCC2)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1 2356295688 IJHJKFRJPVWXEW-RGDJUOJXSA-N 295.339 -0.323 0 1 CBAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cncn2)[C@@H]1O 2356519672 LONIZUNTEDHOTC-ILAIQSSSSA-N 297.315 -0.987 0 1 CBAF CCC(=O)N[C@H]1C=C[C@@H](CC(=O)OC)O[C@@H]1CO 95677027 FSRWVHNAALREIT-LPEHRKFASA-N 257.286 -0.240 0 1 CBAF COc1ccc(C(=O)C2C(=O)NC(=O)NC2=O)cc1 103235045 MIRZLWRBIPCLPQ-UHFFFAOYSA-N 262.221 -0.140 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1CC(F)(F)[C@@H](O)[C@H]1O 34081249 HIOROQZQDMLGTN-PIYBLCFFSA-N 271.227 -0.290 0 1 CBAF C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@H]2O[C@@H]12)C(=O)O 137466148 XFOUAXMJRHNTOP-JPVWNNTFSA-N 270.285 -0.960 0 1 CBAF O=C1[C@@H](O)[C@H](Oc2c[nH]c3ccccc23)O[C@H](CO)[C@@H]1O 169692821 AHWQTWBZNABQTO-ZMJPVWNMSA-N 293.275 -0.445 0 1 CBAF CC(C)N[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@@H]1O 2356747552 CZDBXBFJVFJALS-JHJVBQTASA-N 279.340 -0.062 0 1 CBAF O=C(O)c1cnc(-n2[nH]c3c(c2=O)CCCC3)[nH]c1=O 1857457 NIBDQHFWTFEATL-UHFFFAOYSA-N 276.252 -0.174 0 1 CBAF C[C@]1(C(=O)CP(=O)(O)O)CCCN[C@H]1C(=O)O 26282466 ZJXAVHBQMFRIAZ-IONNQARKSA-N 265.202 -0.424 0 1 CBAF O=c1ccncn1C[C@]1(O)C[C@H]2NCCC[C@@H]2O1 26576372 IUBKHQVUYAYIEC-SCVCMEIPSA-N 251.286 -0.527 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1O/C(=C/F)[C@H](O)[C@@H]1O 27725904 NAWIFPQLACUTSO-LTVVUYHMSA-N 267.220 -0.530 0 1 CBAF CC(C)CNC(=O)[C@H](C)NC(=O)c1[nH]ccc(=O)c1O 36519314 HJXSAJGYSHDSBV-QMMMGPOBSA-N 281.312 -0.029 0 1 CBAF C=Cc1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 59025651 DPJSVWJNZFYQNG-JLLWLGSASA-N 288.307 -0.148 0 1 CBAF COC(=O)Cn1c(=O)c(NCC(C)C)c2n(c1=O)CCN2 82204655 FMKRWIXSXPQUKA-UHFFFAOYSA-N 296.327 -0.324 0 1 CBAF OCCOCn1cnc(-c2cnc(O)nc2O)c1 473249348 VCKOHWCETMBGOI-UHFFFAOYSA-N 252.230 -0.282 0 1 CBAF COC[C@@H]1C[C@H](NC(=O)Nc2cccnc2)[C@H](O)[C@H]1O 2356294638 QSUZUGRPBMMZCC-VGDYDELISA-N 281.312 -0.040 0 1 CBAF C[C@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356637929 LLURZZQATGMQGS-OPWWOEGMSA-N 298.291 -0.344 0 1 CBAF COCC(=O)NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O 2356721892 RJDOSSFQWLMLOY-DYEKYZERSA-N 295.339 -0.938 0 1 CBAF CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@@H](N)[C@@H]1NC(C)=O 28096187 YQUCNOUQEZHVSC-DVVUODLYSA-N 299.327 -0.946 0 1 CBAF O=C1NN[C@@H](SCc2cn3cccnc3n2)C(=O)N1 220525310 JLMPQDHKJFDQHX-QMMMGPOBSA-N 278.297 -0.367 0 1 CBAF COCCOCn1c(N)c(C(N)=O)c2c(N)ncnc21 27094587 MENXYUISGSGXHK-UHFFFAOYSA-N 280.288 -0.685 0 1 CBAF O=C(O)[C@H]1Cc2cc(Cc3nnn[nH]3)ccc2CN1 27108786 VCHLFDULWBMJCB-SNVBAGLBSA-N 259.269 -0.111 0 1 CBAF Nc1ccnc2c1ncn2[C@H]1C[C@H](CO)[C@H](O)[C@@H]1O 36295117 ONFNKNFUXUXOOU-JGWOGQQGSA-N 264.285 -0.711 0 1 CBAF O=c1ccn(CCCCCOP(=O)(O)O)c(=O)[nH]1 45283344 GDPLEAVRHZGCQA-UHFFFAOYSA-N 278.201 -0.184 0 1 CBAF CN1C(=O)[C@@]2(O)[C@H](O)CCN2C(=O)C1=Cc1ccccc1 2356688652 IDTTWXXJSMQYEG-DOMZBBRYSA-N 288.303 -0.219 0 1 CBAF NCCN1CCN2C(=O)CN(C(=O)c3ccccc3)C[C@@H]12 61947654 IZAUOCGOYGMQLW-ZDUSSCGKSA-N 288.351 -0.429 0 3 CBAF COC(=O)c1ccn([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)n1 104320 BCACUFSEGLKOPA-ARENWVFISA-N 252.226 -0.075 0 1 CBAF Nc1nc(=O)n([C@H]2CC(F)(F)[C@H](CO)O2)cc1F 13524532 GASVLOLKVYHJRB-NTSWFWBYSA-N 265.191 -0.120 0 1 CBAF CC[C@@H](O)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C 27076683 BFDASVQURJBHEA-FLTSUQCPSA-N 269.297 -0.047 0 1 CBAF Cc1cn(C[C@H](CF)OCP(=O)(O)O)c(=O)[nH]c1=O 29126639 XAINBMUVTTVGJT-ZETCQYMHSA-N 296.191 -0.665 0 1 CBAF NC1=NS(=O)(=O)Nc2nc(-c3cccnc3)[nH]c21 114095223 RTBQGLFEIJJNQM-UHFFFAOYSA-N 264.270 -0.153 0 1 CBAF O=c1[nH]c(N2CCC[C@@H](CO)C2)c(Cl)c(=O)[nH]1 14972691 FVUDIGKKZKVUGN-ZCFIWIBFSA-N 259.693 -0.075 0 1 CBAF Nc1cccc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998727 DFNBVHDKNMLJFQ-HKWIRBFKSA-N 265.269 -0.770 0 1 CBAF Cc1cn([C@H]2C[C@H](CN[N+]#N)[C@@H](CO)O2)c(=O)[nH]c1=O 169718534 INHUZXYGEPZFKN-IWSPIJDZSA-O 282.280 -0.901 0 1 CBAF O=C(NC[C@@H]1OC[C@@H](NCC2CC2)[C@H]1O)C1CC1 2356367649 HABWPBOATOIVIK-GRYCIOLGSA-N 254.330 -0.360 0 1 CBAF C[C@@H](C=c1c(O)nc(=Cc2ccccc2)c(=O)n1C)CO 2356486515 VWEPGJDDPVOMNE-NSHDSACASA-N 286.331 -0.276 0 1 CBAF CCNC(=O)N[C@@H]1[C@H](c2cncnc2)C[C@@H](O)[C@@H]1O 2356684243 OTAVJHURFQAPDK-ZDCRXTMVSA-N 266.301 -0.627 0 1 CBAF CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 12504163 JVAZJLFFSJARQM-JCIQBVFBSA-N 264.318 -0.617 0 1 CBAF endogenous,in-man CC(=O)N[C@@H](C(=O)NCc1ccccc1)n1cnnn1 27078600 VNYLAECZJPCJBP-LLVKDONJSA-N 274.284 -0.376 0 1 CBAF NCCCNCCCNCCCn1ccc(N)nc1=O 84687503 FDUSGWFIPYNUDC-UHFFFAOYSA-N 282.392 -0.866 0 1 CBAF CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1 95904580 WVBHSZLYNUFQEQ-WOPDTQHZSA-N 284.356 -0.101 0 1 CBAF O=C(N1CCOCC1)n1sc2c(ccc[n+]2[O-])c1=O 144405747 HPRRJDHEKIHDKE-UHFFFAOYSA-N 281.293 -0.003 0 1 CBAF Nc1nc(=S)c2ncn([C@@H]3C[C@H](CO)[C@H](O)[C@H]3O)c2[nH]1 256835545 XPULRKNZIDAAQY-KYNKHSRBSA-N 297.340 -0.654 0 1 CBAF CCCCCOC(=O)C(=O)Nc1n[nH]nc1C(N)=O 1645625 SILDNRWDHJVPQH-UHFFFAOYSA-N 269.261 -0.425 0 1 CBAF O=c1[nH]cnc2c1ncn2CCOCCP(=O)(O)O 3626645 ARUATFPHVPUVFJ-UHFFFAOYSA-N 288.200 -0.686 0 1 CBAF in-vitro N[C@@H](CCSCCNCCC(=O)O)C(=O)O 40980721 GREJYAAOZXADCP-ZETCQYMHSA-N 250.320 -0.414 0 1 CBAF CSc1ncnc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998226 ULAFTYMEZPGDOI-HNBLOZHYSA-N 297.336 -0.235 0 1 CBAF CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)O)O[C@@H]1CO 95675945 YHTHTGTWYCQHDQ-OPRDCNLKSA-N 272.301 -0.147 0 1 CBAF C[C@]12O[C@@H]1[C@@H](O)C(Br)=C(CO)[C@H]2O 254048499 YVRHVBINQMVCBC-LXGUWJNJSA-N 251.076 -0.479 0 1 CBAF Cc1cn([C@@H]2O[C@H](CO)[C@@H](F)[C@@H]2F)c(=O)nc1N 6521460 HAFFSVHKXUYWPX-JAGXHNFQSA-N 261.228 -0.300 0 1 CBAF C[C@@H](COC(=O)[C@H]1C[C@H]1C)NC(=O)[C@H](N)CC(=O)O 27654171 PLDNJENXPXIAMU-RYPBNFRJSA-N 272.301 -0.508 0 1 CBAF c1cc(CNC2=NCCN2)ccc1CNC1=NCCN1 28863002 ITCHRUVKUSDBMV-UHFFFAOYSA-N 272.356 -0.216 0 1 CBAF CCc1n[n+]([O-])c2ccc(OCCCO)cc2[n+]1[O-] 28868070 QRKQVEZATGGBOR-UHFFFAOYSA-N 265.269 -0.175 0 1 CBAF O=C1N[C@@H]2[C@@H](C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(cc21)OCO3 31998183 KKAHUDOWKGIGAA-NWZHCISOSA-N 293.275 -0.903 0 1 CBAF COc1ccc2[nH]n(C[C@]3(C)NC(=O)NC3=O)c(=O)c2c1 34639607 PIEMRKVLYXWKFP-ZDUSSCGKSA-N 290.279 -0.064 0 1 CBAF O=C(O)C[C@@H]1CC[C@H](NC(=O)C[C@H]2CCCCN2)B(O)O1 203676817 KJPFBWUMPMLUCE-VWYCJHECSA-N 298.148 -0.323 0 1 CBAF NS(=O)(=O)c1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1 586889908 MHAKFPXHNCUVAU-LURJTMIESA-N 299.308 -0.412 0 1 CBAF OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OCCc2ccccc2)[C@@H]1O 2178319854 DEMHPBWXLMUQNB-POQQGIQPSA-N 284.308 -0.954 0 1 CBAF CN1C(=O)[C@@]2(O)[C@@H](O)CCN2C(=O)C1=Cc1ccccc1 2356688655 IDTTWXXJSMQYEG-WFASDCNBSA-N 288.303 -0.219 0 1 CBAF CC1(C)C[C@H](O)C[C@](C)(O)[C@@]1(O)C=C[C@H](O)CO 2356769957 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C[C@@H](O)[C@H]1O[C@@H](n2ccc(N)nc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c1nc2c(ncn2[C@@H]2CC[C@@H](CO)[C@H]2O)c(=O)[nH]1 58496321 DYLXMKGOXYKOFU-SHYZEUOFSA-N 265.273 -0.994 0 1 CBAF O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCCc1cnc[nH]1 64513333 IHNXIELTPCFRII-RCWTZXSCSA-N 279.296 -0.053 0 1 CBAF NC(=O)c1nc2[nH]c(-c3ccc4nn[nH]c4c3)cc(=O)n2n1 143047418 QGCZTNPXHZYQNO-UHFFFAOYSA-N 296.250 -0.545 0 1 CBAF CC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1 169319156 FSPLUMXESZMSQY-RYUDHWBXSA-N 283.372 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COCCOCC1(CNC(=O)C2CC2)C[C@H](O)[C@@H](O)C1 2356300288 HUTOHYICWDGSEO-RYUDHWBXSA-N 287.356 -0.322 0 1 CBAF COCC(=O)NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@H]1O 2356300775 XUFKKLXTOULSBS-MBNYWOFBSA-N 286.372 -0.200 0 1 CBAF O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)O2)cc1/C=C/Cl 3842897 IPJDIPLTDHPFRM-HIQWKFPQSA-N 274.660 -0.390 0 1 CBAF CCCN[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 5785134 DCTBFMQJAPGSAT-MXWKQRLJSA-N 283.328 -0.507 0 1 CBAF CCc1cn([C@@H]2C[C@@H](CO)[C@H](CO)S2)c(=O)[nH]c1=O 5822890 DAGGSMRONFTFTG-GUBZILKMSA-N 286.353 -0.296 0 1 CBAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(=O)O 27320737 RNBCVLFIWRMLSA-VHSXEESVSA-N 280.280 -0.701 0 1 CBAF CCO[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO 28771046 NOTRUWLAEKIHGP-DJLDLDEBSA-N 274.248 -0.639 0 1 CBAF CN(C)c1nc(N)c(-c2nc(N)[n+](C)o2)nc1Cl 29330938 MXSYSRSLGHTVFO-UHFFFAOYSA-O 270.704 -0.160 0 1 CBAF O=C(NC(CO)CO)[C@@H]1C[C@H](c2ccccc2)CCN1 1911581280 PJIZCMYXVHAIDJ-OCCSQVGLSA-N 278.352 -0.008 0 1 CBAF CN(CCc1ccccn1)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](N)[C@@H]1O 2356855846 RTVGMJQRIXDUBE-DGTMBMJNSA-N 279.340 -0.632 0 1 CBAF Nc1nc2c(ncn2[C@@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]1 13524560 OCAASPACHJUHDN-WHFBIAKZSA-N 287.226 -0.383 0 1 CBAF O=C1c2ccccc2S[C@@H]2[C@H](O)[C@H](O)[C@H](O)CN12 84618438 QSTIQBJVDMSSEK-UGKPPGOTSA-N 267.306 -0.343 0 1 CBAF O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCN(CCO)CC1 100869789 ROYMUXAWZLOZIB-LPWJVIDDSA-N 294.351 -0.354 0 1 CBAF COC[C@H](OC)[C@H](O)[C@H](OC)[C@H](COC)OC 238755789 UJXOUZJWWKZQGR-XWLWVQCSSA-N 252.307 -0.315 0 1 CBAF Nc1ncnc2c1ncn2CCNCCN1CCOCC1 299820502 BOFWFRDYOJLIIV-UHFFFAOYSA-N 291.359 -0.670 0 1 CBAF COCc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 6483136 COJTYIQNEVYMHF-DJLDLDEBSA-N 288.325 -0.960 0 1 CBAF COc1ncnc2ncn([C@H]3CO[C@@H](CO)O3)c12 27194334 DAQDWLFXRWPPKZ-RNFRBKRXSA-N 252.230 -0.301 0 1 CBAF OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1 38361476 OGMKEJTXCCFISS-MROQNXINSA-N 252.314 -0.997 0 1 CBAF in-vitro CO[C@@H]1O[C@H](Cn2cc(CO)nn2)[C@H]2OC(C)(C)O[C@@H]12 45390680 LJAYNJNPNDGLTQ-GWOFURMSSA-N 285.300 -0.338 0 1 CBAF CCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H](O)CO 253636764 QMHARQDNMKBOTA-GSLIMFEQSA-N 276.285 -0.462 0 1 CBAF O=C(O)[C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1 299854369 XIVLJKIXZCUOQB-QWRGUYRKSA-N 277.328 -0.586 0 1 CBAF Nc1nc2c(ncn2[C@@H]2CC[C@H](O)C[C@@H]2O)c(=O)[nH]1 26576432 UFIUQLLQJRETMD-XVMARJQXSA-N 265.273 -0.851 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1O/C(=C\Cl)[C@H](O)[C@@H]1O 27723518 CHJNOSMDBFGGQH-RSPGNHOKSA-N 283.675 -0.261 0 1 CBAF NS(=O)(=O)c1cccc(N[C@H](CO)C(=O)O)c1 40379817 HRESMDVUTXFTHT-MRVPVSSYSA-N 260.271 -0.809 0 1 CBAF CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1 45365531 KTPYHCDQOGGTRF-NXEZZACHSA-N 286.353 -0.783 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1O[C@H](/C=C/F)[C@@H](O)[C@H]1O 49792985 BQFMFVMXUGTLFQ-IZPBHJSFSA-N 281.247 -0.489 0 1 CBAF C[C@H]1C[C@H](O)N(CCN2CCOCC2)C(=S)N1 103200683 GCZNVOSKVGDQEZ-UWVGGRQHSA-N 259.375 -0.394 0 1 CBAF O[C@H]1[C@@H](NCc2cccs2)C[C@@H](O)[C@H](O)[C@H]1O 299852617 VIZNNSIHPCPNMN-SSRBZLIGSA-N 259.327 -0.946 0 1 CBAF N=c1[nH]cc2nc([C@@H]3CSCC(=O)N3)nc-2[nH]1 587042069 IAOULFCMWVLDJL-YFKPBYRVSA-N 250.287 -0.379 0 1 CBAF CC[C@H](C)[C@@H](NC(=O)CN)C(=O)N[C@H](C)C(=O)O 2356737467 SWQALSGKVLYKDT-LKEWCRSYSA-N 259.306 -0.935 0 1 CBAF Cc1ccc(N)c(S(=O)(=O)C[C@H](N)C(=O)O)c1 7047 VJJCBQQQYNTFQL-QMMMGPOBSA-N 258.299 -0.237 0 1 CBAF N[C@@H](CS[C@@H]1C[C@H](O)C=C[C@]1(O)CC(=O)O)C(=O)O 5134839 SPXVLTDISXZSFM-UVMAFCGOSA-N 291.325 -0.973 0 1 CBAF in-man OC[C@H]1O[C@@H](n2cnc3c(NO)ccnc32)C[C@@H]1O 13822852 BCFAFTDKZDGITI-DJLDLDEBSA-N 266.257 -0.127 0 1 CBAF Nc1nccc2c1ncn2[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1O 25986832 HZZPYFOOVRPCIF-MVHNUAHISA-N 250.258 -0.959 0 1 CBAF Cc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O 95563358 LLAWFVVUPYICOG-UTUOFQBUSA-N 261.281 -0.065 0 1 CBAF CCCCC[C@@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257499182 NZLSMMMVSHTELV-USTYEKHQSA-N 278.345 -0.228 0 1 CBAF endogenous,in-man 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NCCSC1=C(C(=O)O)N2C(=O)[C@H](CO)[C@@H]2C1 14615578 CORBMZCTOZNVHZ-RITPCOANSA-N 258.299 -0.803 0 1 CBAF in-vitro NC(=O)c1ccc2c(c1)[C@@]1(CCO2)NC(=O)NC1=O 26493455 NJWYFNDPTHFSEA-GFCCVEGCSA-N 261.237 -0.397 0 1 CBAF Cc1cn([C@@H]2C[C@@H]3COC[C@]3(CO)O2)c(=O)[nH]c1=O 38815778 KACNDXZWIOBPDX-PTRXPTGYSA-N 268.269 -0.859 0 1 CBAF O=C(O)c1cccc(C(=O)CC[C@@H]2O[C@@H](O)[C@@H](O)[C@H]2O)c1 62240689 XWPBBHHZDYSYMS-ZJQBRPOHSA-N 296.275 -0.213 0 1 CBAF in-vitro CSCC[C@@H](N)C(=O)NC(=C(O)O)[C@H](C)O 100387663 IXDFNJPFNCAUMN-NTSWFWBYSA-N 250.320 -0.151 0 1 CBAF endogenous,in-vitro CCN1CC([N+](=O)[O-])=C2N(C[C@H]3COCO3)CCN2C1 299846531 SYJATOUADRWTOU-JTQLQIEISA-N 284.316 -0.284 0 1 CBAF CC=CS[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 2356412136 IMDMJJAEVKFIJE-SVRRBLITSA-N 276.314 -0.028 0 1 CBAF O=C(O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 3897410 QNUBRHYSSHJWDH-LNFKQOIKSA-N 269.253 -0.764 0 1 CBAF COC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OC 28825821 BQJYFUZEIMYQOI-UHFFFAOYSA-N 252.226 -0.490 0 1 CBAF CC(=O)OCC1=C[C@@H]2O[C@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 29481800 UHVPWJFPLCJVGL-UYXSQOIJSA-N 256.210 -0.342 0 1 CBAF COC(=O)C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1 95887928 FKMAUGDURCCEJG-MMWGEVLESA-N 259.302 -0.554 0 1 CBAF C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1CNC(=O)NC1=O 198131989 OFFBWRFQHFATFD-PSASIEDQSA-N 277.280 -0.222 0 1 CBAF COc1ccc2c(c1)n(O)c(C(N)=O)c(N)[n+]2=O 377840676 YAKAWTTXQJJKHE-UHFFFAOYSA-O 251.222 -0.517 0 1 CBAF CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](Nc2ccccc2)[C@H]1O 1857599153 UTXFFGZEKCFIGY-KSSYENDESA-N 269.297 -0.448 0 1 CBAF CCOC(=O)C1=NO[C@](C(C)=O)(C(=O)N2CCOCC2)C1 203474251 HOCVDKZRRAJJPS-CYBMUJFWSA-N 298.295 -0.488 0 3 CBAF Cc1cn([C@@H]2C[C@H]3OC[C@H]2[C@H]3CO)c(=O)[nH]c1=O 101191528 KPRGFOCYFGMSOU-UTINFBMNSA-N 252.270 -0.587 0 1 CBAF O=C1C[C@@H](c2ccc(O)cc2)[C@@H]([C@]2(O)OC[C@H](O)[C@H]2O)O1 238753362 VFVLKVMYKSHKCF-IKOPJOCTSA-N 296.275 -0.768 0 1 CBAF C[C@H](O)[C@H](O)[C@@H](O)C[C@@H](O)c1cnc(Cc2cnco2)o1 2356415785 XATPOJHTERRRGL-DTITTZBUSA-N 298.295 -0.221 0 1 CBAF O=S(=O)(CCO)c1no[n+]([O-])c1-c1ccccc1 17995 OULNAFZTLMFEFR-UHFFFAOYSA-N 270.266 -0.259 0 1 CBAF C[C@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 26257531 FGNWGTHEWZWVES-PGRQXVTRSA-N 258.299 -0.458 0 1 CBAF N[C@@H](CCC(=O)O)C(=O)OC[C@H]1CCC[C@@H](CO)N1 26402935 DUNKMQIYDZLDTC-AEJSXWLSSA-N 274.317 -0.775 0 1 CBAF O=C(O)[C@H]1CN(c2cccc(P(=O)(O)O)c2)CCN1 26747200 IVFCHBFYTKOACR-SNVBAGLBSA-N 286.224 -0.648 0 1 CBAF COc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)S1 27620449 QCWJONZOOIDYSL-XVMARJQXSA-N 297.340 -0.226 0 1 CBAF Nc1nc(Cl)c2nnn([C@@H]3C[C@H](O)[C@@H](CO)C3)c2n1 1655521 AAPYTIHMITVQNC-SRQIZXRXSA-N 284.707 -0.239 0 1 CBAF O=c1nc2occc2cn1[C@H]1C[C@H](O)[C@H](CO)O1 5890100 NPBLHAAOWBLIFR-XHNCKOQMSA-N 252.226 -0.370 0 1 CBAF Nc1ccc2c(c1)nc(Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 32139428 FNJMOUVVAZERHA-GWOFURMSSA-N 299.714 -0.117 0 1 CBAF Cc1cn([C@@H]2C[C@@H]3OC[C@@H]2[C@@H]3CO)c(=O)[nH]c1=O 169367571 KPRGFOCYFGMSOU-JLIMGVALSA-N 252.270 -0.587 0 1 CBAF CN(C)CCNc1nc(NCCO)c2cnn(C)c2n1 1772610430 UTYYYCHUJKMTPS-UHFFFAOYSA-N 279.348 -0.259 0 1 CBAF O=C(O)[C@@H]1CC2=c3c(c(O)c4c5c3N1CC[C@H]5NCN=4)N=C2 2356627536 MFSNLWAQZVAYTQ-SFYZADRCSA-N 298.302 -0.453 0 1 CBAF O=C(Cc1ccccc1)OC1C[C@@H]2N[C@H](C1)[C@@H](O)[C@@H]2O 2356787253 UGWBYIQLGKOMNZ-IHZUMSIISA-N 277.320 -0.003 0 1 CBAF O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2s1 1677551 IHLGCRTYBDAHIA-AXTSPUMRSA-N 299.304 -0.503 0 1 CBAF C[C@@]12COC(=O)C[C@]3(CC(=O)[C@]1(C)O)[C@@](C)(O)CC[C@]23O 34950477 FZTKPYZYPMEOEN-FQKPHLNHSA-N 298.335 -0.074 0 1 CBAF biogenic,in-vitro Cc1noc(C(=O)C[C@H](N)C(=O)N2CC[C@H](F)C2)n1 45496979 FOFPDYSBLRYOQR-YUMQZZPRSA-N 270.264 -0.151 0 1 CBAF Nc1nccc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)n1 72109192 YZUCJGXJSJSVQK-STQMWFEESA-N 288.307 -0.027 0 1 CBAF C[n+]1cn(CCCC(=O)O)c2nc(N)nc(O)c21 103292854 QDGDWNFWZKXEMH-UHFFFAOYSA-O 252.254 -0.592 0 1 CBAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)S2)cc1F 169373201 HATHUUNZZPIWIN-FSDSQADBSA-N 262.262 -0.967 0 1 CBAF NS(=O)(=O)c1c[nH]c(-c2nc3cnncc3[nH]2)c1 586929069 AMJMDQDYKCUUHO-UHFFFAOYSA-N 264.270 -0.005 0 1 CBAF Nc1ncnc2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc12 587971237 WWOZNUKMHGAGQY-YFUJLLDVSA-N 263.213 -0.566 0 1 CBAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CN(C)C)[C@H](O)[C@H]2O1 2356294359 OPFAKCVWGWHGCT-ZCURGHERSA-N 286.372 -0.252 0 1 CBAF COCCN[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCC2CC2)[C@H]1O 2356816485 DBQHYIFHTRHSIT-LBELIVKGSA-N 272.345 -0.925 0 1 CBAF NCCCCC(NC(=O)[C@@H](N)Cc1cnc[nH]1)=C(O)O 69487073 MUEKOMWYZSPXIU-VIFPVBQESA-N 283.332 -0.190 0 1 CBAF endogenous,in-vitro OC[C@H]1CN(CCc2ccccc2)C[C@@H](O)[C@@H]1O 143283439 YHOKUSQHIOHUDJ-MGPQQGTHSA-N 251.326 -0.125 0 1 CBAF COC(=O)[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O 169325425 QEMQNAQGXUOZQK-SFYZADRCSA-N 261.274 -0.617 0 1 CBAF Cc1ccccc1OCC(=O)N[C@@H]1CNC(=O)NC1=O 220215388 QLUIDGDXKACDID-SECBINFHSA-N 277.280 -0.302 0 1 CBAF Nc1ncnc2[nH]c([C@@H]3CSCC(=O)N3)nc12 587043482 RJXGRJGAGWZMNY-BYPYZUCNSA-N 250.287 -0.161 0 1 CBAF CS(=O)(=O)N[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@@H]1O 2356347888 QAZWLIAAWJMHCZ-QCNOEVLYSA-N 271.338 -0.187 0 1 CBAF Nc1ccnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1 5542377 NFSMISQRIPNDDE-XHNCKOQMSA-N 250.258 -0.346 0 1 CBAF CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC 14961462 MZJYLQZZISBOTF-JBDRJPRFSA-N 273.285 -0.068 0 1 CBAF in-vivo OC[C@H]1O[C@H](OCCC2CCCCC2)[C@@H](O)[C@@H](O)[C@@H]1O 38352638 ZOEHJKPIASFELA-DGTMBMJNSA-N 290.356 -0.227 0 1 CBAF CC1(C)OC(=O)c2c1ccn(C[C@@H](O)CO)c2=O 84710104 DAGKHOCBMZWGTC-SSDOTTSWSA-N 253.254 -0.393 0 1 CBAF CC(=O)OCC1=C[C@H]2O[C@H]1[C@H](C(=O)O)[C@H]2C(=O)O 253708289 UHVPWJFPLCJVGL-BZNPZCIMSA-N 256.210 -0.342 0 1 CBAF O=C1[C@H]2C[C@@H](CN3CC[C@H](O)C[C@@H]23)C2=C[C@@H](O)CCN12 2356666876 GDFRQNYGNWXQCA-JNLQPACOSA-N 278.352 -0.062 0 1 CBAF O=c1[nH]c(=O)n([C@H]2O[C@H](CO)C[C@@H]2F)cc1Cl 1625580 WSUYCTSQZMMHEW-WSDOSGOUSA-N 264.640 -0.192 0 1 CBAF CN(C)[C@@H](CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(=O)O 13532339 GFBGZDGVFNNXRE-IUCAKERBSA-N 284.316 -0.689 0 1 CBAF in-vitro Nc1nc(F)nc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O 27304398 NZABZQYOXORUTJ-XAHCXIQSSA-N 251.221 -0.620 0 1 CBAF Cc1cc(NC(=O)c2nnn[nH]2)c(O)c(-c2nnn[nH]2)c1 27631749 BGUZWUAOCJGJKZ-UHFFFAOYSA-N 287.243 -0.354 0 1 CBAF CCc1cn([C@@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27881465 ONBZWIKPRXQNFE-YIZRAAEISA-N 272.326 -0.544 0 1 CBAF COc1ccc([C@@H](C)NC[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 40917917 IJIOCMGDILNHSX-WMESBKTJSA-N 297.351 -0.173 0 1 CBAF CC1=N[C@H]2C(=C3CCCN3[C@]2(O)N2CCOCC2)C(=O)N1 103200870 BBRJFDBGBSQMGZ-GXTWGEPZSA-N 292.339 -0.755 0 1 CBAF CCN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](C)O)[C@@H](O)[C@@H]2O)S1 145124637 BRIZXRADGVHRDU-DAORTFEHSA-N 276.358 -0.763 0 1 CBAF Cn1cnc(CN(CCCO)Cc2ncn(C)n2)n1 1857608028 CVIOFMUJYLDOTE-UHFFFAOYSA-N 265.321 -0.672 0 1 CBAF C[n+]1cn(CC(=O)c2ccccc2)c(C(N)=O)c1N 1626790 ZIYTZAPZHGSKGG-UHFFFAOYSA-O 259.289 -0.123 0 1 CBAF N[C@@H](Cn1c2c(c(=O)[nH]c1=S)CCC2)C(=O)O 13470858 ZAMBQPILYWGRPJ-LURJTMIESA-N 255.299 -0.194 0 1 CBAF Cc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](C)O)[C@H](O)[C@H]1O 53684084 XJZDIUOABWMPLZ-DLOONRPBSA-N 280.284 -0.865 0 1 CBAF in-vivo COc1cccc(N2N=C(C(N)=O)C(=O)CC2=O)c1 957741135 JWMNFDKEUJHTLX-UHFFFAOYSA-N 261.237 -0.158 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1CO[C@H](CO)S1 29465353 UXBLEIWMFILNFD-RITPCOANSA-N 253.287 -0.011 0 1 CBAF O=C(O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1ccc(O)cc1 36376646 XXCHHAWXLBRHHY-NHCYSSNCSA-N 290.275 -0.135 0 1 CBAF CSC[C@H](O)[C@H](CO)NCc1c[nH]c2c(N)ncnc12 84690858 OKVIIVFJQDIYAO-IUCAKERBSA-N 297.384 -0.286 0 1 CBAF CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1 95904581 WVBHSZLYNUFQEQ-QJPTWQEYSA-N 284.356 -0.101 0 1 CBAF CNS(=O)(=O)NCc1nc2ccnc(OC)c2[nH]1 586943249 XGGWTBLYYMXXGU-UHFFFAOYSA-N 271.302 -0.480 0 1 CBAF Nc1ncc(-c2nc3c(O)nc(S)nc3[nH]2)c(O)n1 587253476 KROYWYTWESHJAJ-UHFFFAOYSA-N 277.269 0.092 0 1 CBAF C[C@H]1C[C@@H](O)[C@]2(O)[C@@]13CC(=O)OC[C@@]2(C)[C@](C)(O)C(=O)C3 3979049 NOHXYGXFTACADH-JHLBFKOCSA-N 298.335 -0.218 0 3 CBAF biogenic,in-vitro CNC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C 15937092 DDPZWLFSGWKFFN-UHFFFAOYSA-N 282.300 -0.159 0 3 CBAF N[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 26566350 YWGOWGONTQICFC-RXMQYKEDSA-N 282.368 -0.427 0 1 CBAF C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)O 103269499 INAHUDHRSBMNKJ-DXLKZPDWSA-N 294.311 -0.970 0 1 CBAF COC(=O)c1cccc2nc([C@@H](O)[C@@H](O)CO)[nH]c12 586893785 ZRYVYDRYQWPMOP-WPRPVWTQSA-N 266.253 -0.264 0 1 CBAF NC(=O)NCCC[C@H](N)c1nc2c(O)nc(O)nc2[nH]1 587260135 RAHVWSXKYFAHPO-BYPYZUCNSA-N 281.276 -0.788 0 1 CBAF COC(=O)[C@H](CSCC(=O)O)N1C(=O)C[C@@H](C)C1=O 2356326517 XGOZKMUGJUCPHS-RQJHMYQMSA-N 289.309 -0.259 0 1 CBAF COC(=O)[C@H](O)[C@](O)(Cc1ccc(O)cc1)C(=O)OC 2356497295 JTYHGABIYFXIMS-GXFFZTMASA-N 284.264 -0.627 0 1 CBAF Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]1 3796643 XLVOEODWHRRGAV-KVQBGUIXSA-N 283.313 -0.941 0 1 CBAF COc1ncnc2c1ncn2[C@H]1C[C@H](CO)[C@@H](CO)O1 6483484 DYMGXRFWIDRWDI-IWSPIJDZSA-N 280.284 -0.277 0 1 CBAF C[C@]1(Cn2ccnn2)[C@H](C(=O)O)[C@@H]2C(=O)C[C@H]2S1(=O)=O 29234595 AVPVJZPIBNHZQN-REIXXSIJSA-N 299.308 -0.876 0 1 CBAF O=C(O)c1cc(N2C=C(CCO)NN2)cc(C(=O)O)n1 95920650 RFMWOHVUEQDMAL-UHFFFAOYSA-N 280.240 -0.469 0 1 CBAF in-vitro O=C(O)[C@H](O)[C@@H](O)c1nc2cc3cn[nH]c3cc2[nH]1 586885273 BRLOBAWBJKPFPW-RKDXNWHRSA-N 262.225 -0.082 0 1 CBAF CC(C)N[C@@H]1CO[C@@H](CNC(=O)N2CCOCC2)[C@H]1O 2356429811 IQPAJIJKOGFSKA-WOPDTQHZSA-N 287.360 -0.846 0 1 CBAF CC(C)CCN[C@@H]1CO[C@@H]2[C@H](OCC(N)=O)CO[C@@H]21 2356858437 SZZSBRIPBYJMSJ-FPQZTECRSA-N 272.345 -0.341 0 1 CBAF CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(O)CC1)[C@]31CO1 299858701 SQHKQYKPZZDNBQ-UAZQNFISSA-N 268.309 -0.264 0 1 CBAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cncn2)[C@H]1O 2356294887 FEJFZRSFQKOUCG-UVOCVTCTSA-N 297.315 -0.989 0 1 CBAF O=C(NC1CC1)[C@@H]1O[C@H](CCN2CCOCC2)CC[C@H]1O 2356318208 ZCNJRAICXMKHMT-BFHYXJOUSA-N 298.383 -0.104 0 1 CBAF CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN(C)C)[C@H](O)[C@H]2O1 2356361246 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Nc1ccnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1 27314334 NFSMISQRIPNDDE-YIZRAAEISA-N 250.258 -0.346 0 1 CBAF COC(=O)C[C@H](O)C[C@@H](O)Cc1ccncc1C(N)=O 27705766 JFMMZMAJZFZTEK-VHSXEESVSA-N 282.296 -0.602 0 1 CBAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc3c(cc2[nH]1)OCO3 586894271 ZMPVRAXEAPPFRJ-BDAKNGLRSA-N 266.209 -0.230 0 1 CBAF NC[C@H]1OB(O)c2c3c(cc(Br)c21)OCO3 1772587848 NRXPZDRNAWOEQJ-ZCFIWIBFSA-N 285.890 -0.105 0 1 CBAF CC(C)N(CCCO)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1 3581797 HMIIBNQIZSBHLN-ZJUUUORDSA-N 273.333 -0.457 0 1 CBAF Cc1cn(COC(CO)CO)c2ncnc(N)c12 26159441 MJYJIOHGOXHQBI-UHFFFAOYSA-N 252.274 -0.351 0 1 CBAF CO[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 26277883 APGYVGQPWCWWAU-SQEXRHODSA-N 265.273 -0.910 0 1 CBAF N[C@@H](C[C@]1(C(=O)O)C[C@H]2OCCC[C@H]2O1)C(=O)O 38235795 RZIYCCQNKHONBB-PRKAOEEVSA-N 259.258 -0.420 0 1 CBAF in-vitro N#[N+]c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 49807521 LQJVQVJQYMUUSC-ZIQFBCGOSA-N 283.260 -0.650 0 1 CBAF NC[C@H](O)[C@@H](O)CNC(=O)/C=C\c1ccc(O)cc1 144594108 LXMCDWFRMKYSHE-QGILPKKRSA-N 266.297 -0.798 0 1 CBAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC/C=C\C(N)=O 200721300 NFTZKKWCYWDQMO-UJZCVKTISA-N 289.335 -0.109 0 1 CBAF CCOc1ccc2c(c1)n(O)c(NCCN(C)C)n[n+]2=O 377829990 GGQKDLBLJZNGCQ-UHFFFAOYSA-N 294.335 0.560 0 1 CBAF C[C@H](NC(=O)CNc1nc[nH]c2ncnc1-2)C(=O)O 653887148 UQUBYHQQXNMHBO-YFKPBYRVSA-N 264.245 -0.694 0 1 CBAF COCC(=O)NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O 2356300773 XUFKKLXTOULSBS-DYEKYZERSA-N 286.372 -0.200 0 1 CBAF O=c1nc(O)ccn1CCCn1ccc(O)nc1=O 2356838720 MCMWGSKKIBQHNB-UHFFFAOYSA-N 264.241 -0.699 0 1 CBAF CC[C@@H](C)[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 15261483 SNCKGJWJABDZHI-ZXFLCMHBSA-N 260.290 -0.206 0 1 CBAF endogenous,in-vitro O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1CCN1CCOCC1 64527126 WMJYGJFARJIVNA-BKUVIOGVSA-N 280.324 -0.519 0 1 CBAF Cc1cc2c(c(NS(C)(=O)=O)nn2C)c(=O)[nH]1 72107563 NTZMUDOTXIJVAO-UHFFFAOYSA-N 256.287 -0.058 0 1 CBAF Nc1nc(CC(=O)O)nc2c1nnn2C[C@H]1CCCCO1 84688464 RXYVSDPSAZRHLX-SSDOTTSWSA-N 292.299 0.000 0 1 CBAF CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)O)O[C@H]1CO 95675946 YHTHTGTWYCQHDQ-UTLUCORTSA-N 272.301 -0.147 0 1 CBAF CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1 95904487 RVDYDTGJGNSYQY-TUAOUCFPSA-N 282.340 -0.325 0 1 CBAF O=C1C[C@H](C2=CC[C@H](O)CC2)O[C@@H]2C[C@H](O)[C@H](O)[C@H](O)[C@H]12 2356332652 ICCZXCQBWLJVDH-SEOQTLBUSA-N 298.335 -0.713 0 1 CBAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O)C1CC1 2356732817 YZSQDGKEVJEXSL-IHRRRGAJSA-N 291.351 -0.174 0 1 CBAF NS(=O)(=O)c1cc2c(s1)[S@@](=O)CC[C@H]2O 27706876 DWEPFAMAQPVFBH-FPHPLZIGSA-N 267.353 -0.060 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(F)F)[C@H](O)[C@@H]1O 27741466 YQLJSFYLQCBEKY-XRNJBSSESA-N 287.226 -0.707 0 1 CBAF N[C@H](CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O 50027320 JBYHYGBHQRJGIA-NXEZZACHSA-N 296.279 -0.694 0 1 CBAF endogenous,in-vitro NC(=O)CC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)=C(O)O 100388620 BTNKYZHUGARKEF-VIFPVBQESA-N 295.295 -0.461 0 1 CBAF endogenous,in-vitro C[C@@]12O[C@@H]1[C@@H](O)C(Br)=C(CO)[C@@H]2O 169355950 YVRHVBINQMVCBC-HSNKUXOKSA-N 251.076 -0.479 0 1 CBAF O=Cc1ccc2n1C[C@@]1(C[C@H](O)[C@@H](CO)O1)OC2 169549623 XTXCPGDPIWDLPP-TUAOUCFPSA-N 253.254 -0.331 0 1 CBAF in-vitro Cc1ccc(C)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356584523 GUNFNADPMAALAP-BJJPWKGXSA-N 284.308 -0.518 0 1 CBAF OC[C@@H](O)[C@@H]1O[C@@H](Nc2ccc(Cl)cc2)[C@@H](O)[C@@H]1O 3897838 LWJXCPUBUNYREK-WTPMCQDGSA-N 289.715 -0.448 0 1 CBAF NCCCNCCCCNCCCNC(=O)[C@@H]1CCCN1 13864551 SFKHQUMDOBMAKR-AWEZNQCLSA-N 299.463 -0.447 0 1 CBAF COc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)C[C@@H]1O 17418056 LLXXIZMLFMKOKI-VGIXGZPDSA-N 281.272 -0.942 0 1 CBAF C[C@@H](CCCC(C)(C)O)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 40835723 UXSWHVWUYZEGHT-ZOLYEBIHSA-N 291.388 -0.613 0 1 CBAF CSCCC(NC(=O)[C@H](N)CC(N)=O)=C(O)O 100386084 SBYRIQFFBGFIPB-RXMQYKEDSA-N 263.319 -0.657 0 1 CBAF endogenous,in-vitro O=C(O)[C@H]1O[C@@H]1C(=O)NCc1ccc(CO)cc1 147232622 MPOMGHQCQOMWDC-UWVGGRQHSA-N 251.238 -0.353 0 1 CBAF CNS(=O)(=O)NCc1nc2ccc(CO)cc2[nH]1 586943000 UXPRVURFQOZMOB-UHFFFAOYSA-N 270.314 -0.391 0 1 CBAF O=Cc1ccc2n1C[C@]1(C[C@@H](O)[C@@H](O)CO1)OC2 2356486991 LBDLCFRRMWTKQR-GRYCIOLGSA-N 253.254 -0.331 0 1 CBAF COC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2C)N1C 2356840706 MTOHAWQAVLKJST-FOGDFJRCSA-N 269.345 -0.558 0 1 CBAF Nc1ncnc2c1c(=O)ccn2[C@H]1C[C@@H](O)[C@@H](CO)O1 27195908 KUYGVJKFSTVOOC-IWSPIJDZSA-N 278.268 -0.986 0 1 CBAF CO[C@]1(CO)O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F 29236976 PKNGRZBEFFETFH-DKCNOQQISA-N 274.248 -0.563 0 1 CBAF C[C@@H](SC[C@H](N)C(=O)O)[C@H](O)P(=O)(O)O 58633186 VNLJGMRDCGQBGN-ALEPSDHESA-N 259.220 -0.984 0 1 CBAF in-vitro CCc1ccc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2c1 71335039 CIKZBPJJVOFDKH-UHFFFAOYSA-N 283.309 -0.245 0 1 CBAF COc1nc(N)nc(NCCOCCO)c1N=O 95559672 AVIRXGIWXPJVMR-UHFFFAOYSA-N 257.250 -0.114 0 1 CBAF NCC[C@H]1CC[C@H](NC(=O)Cc2ccncc2)[C@H](CO)O1 95675702 GLKCOTROISWSTI-RDBSUJKOSA-N 293.367 -0.002 0 1 CBAF CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@@H]1c1ccco1 169353608 PFDGGZYSMINQNK-JGVFFNPUSA-N 251.242 -0.056 0 1 CBAF C[Si](C)(C)/C=C\CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 170116797 AHYWGPQILWVHMI-UEGRWKBQSA-N 275.421 -0.821 0 1 CBAF Nc1ncc([C@H](O)[P@](=O)(O)CC[C@H](N)C(=O)O)s1 1772613368 VMDMUBRVPZAFNE-MHTLYPKNSA-N 295.257 -0.211 0 1 CBAF OC[C@H](O)[C@H](O)Cc1cncc(-c2ccco2)n1 2356718461 WXTWEWUEEGJPHB-MNOVXSKESA-N 250.254 -0.007 0 1 CBAF COc1cc(C[C@](O)(C(=O)O)[C@H](O)C(=O)O)ccc1O 15219342 DDSGTDZCSPMYIM-BXKDBHETSA-N 286.236 -0.796 0 1 CBAF endogenous,in-man O=C1N[C@@H](O)C(F)=CN1[C@@H]1CS[C@@H](CO)O1 26578922 JIPYEQJSTPXKPR-ACZMJKKPSA-N 250.251 -0.451 0 1 CBAF O=P(O)(O)c1cccc([C@@H](O)P(=O)(O)O)c1 27563829 KBEJDDHVOKRLSB-ZETCQYMHSA-N 268.098 -0.342 0 1 CBAF O=C(NCCO)c1cn(CCO)c2ccccc2c1=O 40915273 KYANOGJFRCCTSQ-UHFFFAOYSA-N 276.292 -0.284 0 1 CBAF Nc1ncnc2c1ncn2[C@H]1O/C(=C/Cl)[C@@H](O)[C@H]1O 96902288 CHJNOSMDBFGGQH-XFKAJSQBSA-N 283.675 -0.261 0 1 CBAF O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(-n3cnnn3)cc2[nH]1 586889011 LAUQFLXCTPBBKQ-RKDXNWHRSA-N 290.239 -0.983 0 1 CBAF Cc1cc(O)c(C(=O)OC[C@H](O)[C@H](O)CO)c(O)c1 2356325471 OXQDOVRVEZWKRU-ZJUUUORDSA-N 272.253 -0.723 0 1 CBAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2cnc[nH]2)[C@@H]1O 2356345718 YZKRLJURTGAGRA-SRVKXCTJSA-N 297.359 -0.665 0 1 CBAF CC[C@H](C)[C@@]12NC(=O)[C@@]3(O)C(=O)C[C@@](C)(O[C@H]31)O2 2356783261 KZYRZXGZPHCPCN-MLJIJHJRSA-N 255.270 -0.306 0 1 CBAF C[C@H]1CNc2c(NCC3CC3)c(=O)n(CCN)c(=O)n21 82211898 PFEDOQLPBPBGAP-QMMMGPOBSA-N 279.344 -0.223 0 1 CBAF CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(N)c12 1857534086 BFPFZDXJDUTOLW-XIDUGBJDSA-N 293.323 -0.208 0 1 CBAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@H]1O 2356295310 GLSOQXCMGSTCJU-JCIQBVFBSA-N 253.302 -0.093 0 1 CBAF O=C1N[C@H](O)C(F)=CN1[C@@H]1CS[C@@H](CO)O1 26578921 JIPYEQJSTPXKPR-LYFYHCNISA-N 250.251 -0.451 0 1 CBAF CSC[C@@H](NCc1c[nH]c2c(=O)[nH]cnc12)[C@H](O)CO 117610066 XZZAMLCSKGDMOZ-RKDXNWHRSA-N 298.368 -0.574 0 1 CBAF CCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O 137428221 FXJBVMOREQVERO-VOAKCMCISA-N 259.346 -0.460 0 1 CBAF N=C(N)c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1 586887064 DJVOLRPDLHEDPC-BDAKNGLRSA-N 250.258 -0.766 0 1 CBAF CC1=CC[C@]2([C@H](O)[C@@H]1O)[C@@H]1[C@H](C)COC(=O)[C@@H]1O[C@]2(C)O 2356592508 ACFYJUDPZWXDFR-JFSANFSHSA-N 298.335 -0.039 0 1 CBAF C[C@H](NC(=O)[C@H](N)CC(=O)O)NC(=O)N(C)C(C)(C)C 1643525 ACQJWVPNGVNRCD-HTQZYQBOSA-N 288.348 -0.310 0 1 CBAF endogenous,in-man COc1ccnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 28010219 RHPGRKWDFLPLHC-SVDPJWKOSA-N 281.268 -0.949 0 1 CBAF OC[C@H]1C[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O 103208357 DYWKILDUIMVCND-QQRDMOCMSA-N 250.258 -0.899 0 1 CBAF CNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C 618014881 KFGUGFVENPKZHS-HOTUBEGUSA-N 262.313 -0.060 0 1 CBAF COc1cc(O)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 2356625925 FQWHJDFVWIHSEC-RSCDFWHDSA-N 286.280 -0.393 0 1 CBAF Nc1ncnc2c1ncn2[C@@H]1CO[C@@H](CO)S1 5941038 UXBLEIWMFILNFD-NTSWFWBYSA-N 253.287 -0.011 0 1 CBAF C=Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27869869 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CBYPOQZFPVEGRZ-OYNCUSHFSA-N 269.257 -0.963 0 1 CBAF CCCCC[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 34235862 NZLSMMMVSHTELV-WTHWOGDNSA-N 278.345 -0.228 0 1 CBAF in-man O=C(O)[C@H](O)[C@H](O)c1nc2cc3cn[nH]c3cc2[nH]1 586885271 BRLOBAWBJKPFPW-DTWKUNHWSA-N 262.225 -0.082 0 1 CBAF O=C(O)C[C@H](O)Cc1nc2c(O)nc(O)nc2[nH]1 586890157 NCAKAEJBIZWTFA-GSVOUGTGSA-N 254.202 -0.858 0 1 CBAF N=c1nc2c(c[nH]1)ncn2CC[C@@H](O)CP(=O)(O)O 1911578632 VFKVILWQCFJWKH-ZCFIWIBFSA-N 287.216 -0.832 0 1 CBAF COCC(=O)NC[C@@H]1OC[C@@H](NCc2ccncc2)[C@H]1O 2356455308 OFUCECREWCLUIJ-MBNYWOFBSA-N 295.339 -0.938 0 1 CBAF C[C@@H]1OC(=O)C=C[C@@H](O)[C@H](C)OC(=O)C=C[C@@H]1O 2356644587 LYHFOAGYEICQQA-AATLWQCWSA-N 256.254 -0.302 0 1 CBAF Cc1cn(C[C@@H](CF)OCP(=O)(O)O)c(=O)[nH]c1=O 34620088 XAINBMUVTTVGJT-SSDOTTSWSA-N 296.191 -0.665 0 1 CBAF CCNC(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1 95907982 BTMFLGLOUFNMEW-SRVKXCTJSA-N 284.356 -0.053 0 1 CBAF O=c1[nH]c(=O)n([C@@H]2CS[C@H](CO)O2)cc1Cl 6524110 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GCYDGJRKTRAQRC-LSJOCFKGSA-N 254.286 -0.296 0 1 CBAF C[C@H](COc1cc(N)nc(N)n1)OCP(=O)(O)O 29564115 XAPMDHJOWAAMOY-RXMQYKEDSA-N 278.205 -0.440 0 1 CBAF C[C@@]1(O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)C1(F)F 40424004 FLNLQLXHUITXQM-OKJYPTKPSA-N 279.239 -0.803 0 1 CBAF OC[C@H]1O[C@H](n2ccc3cncnc32)[C@H](O)[C@@H]1O 49785674 AAVNIPCGOZFQJG-CDLYGTGVSA-N 251.242 -0.957 0 1 CBAF C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356467164 FVJSVPNFQKQHOB-VJIDBOODSA-N 284.308 -0.436 0 1 CBAF O=C(O)c1ccccc1NC=C(O)[C@H](O)[C@H](O)CO 2356488330 IWWRNEHUCHGFOO-MNOVXSKESA-N 269.253 -0.090 0 1 CBAF CC1(C)C[C@@H]2[C@H](O)[C@](O)(CO)[C@@H]3C(=O)[C@H](O)[C@]3(C)[C@H]2C1 2356593764 VZWBLLOFNALUQL-YOCXWOCKSA-N 284.352 -0.297 0 1 CBAF CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO 40845109 QACSALMWBOZZLM-JTQLQIEISA-N 260.334 -0.602 0 3 CBAF C[C@@H]1OC(=O)/C=C\[C@H](O)[C@H](C)OC(=O)/C=C\[C@@H]1O 85853461 LYHFOAGYEICQQA-FLMOZQRKSA-N 256.254 -0.302 0 1 CBAF COCCOCN1c2ncnc(N)c2[C@H](C(=N)S)[C@H]1N 253635162 CDRXDPUFXFBDSH-CBAPKCEASA-N 298.372 -0.225 0 1 CBAF C[C@@H](O)C(=O)O[C@H]1C=C[C@@](CC(=O)C(=O)O)(C(=O)O)C=C1 263614496 LNGMWZFHTXFDNM-RBDZCENOSA-N 298.247 -0.480 0 1 CBAF in-vitro O=C(O)c1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1 586891502 QRNXEPYJZOPBLP-IUCAKERBSA-N 252.226 -0.352 0 1 CBAF CN(C)CCOc1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1 586892609 UPBUKJYPUTWSBI-STQMWFEESA-N 295.339 -0.110 0 1 CBAF CC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(C)[C@H]3C2)CC1 2356286446 VOTRRKIZGCEEJJ-STQMWFEESA-N 281.356 -0.461 0 1 CBAF COC(=O)[C@@H]1NC(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)OC 12479166 UVGDYAIYANJGJQ-FSDSQADBSA-N 288.325 -0.054 0 3 CBAF Nc1nc(Cl)nc2c1ncn2[C@@H]1CO[C@H](CO)O1 6585568 PIGAIMDIRINNKI-WHFBIAKZSA-N 271.664 -0.074 0 1 CBAF Nc1nccc2c1ncn2[C@@H](CO)CC(CO)CO 27548986 LMGJCSBTMPZEMO-SECBINFHSA-N 266.301 -0.462 0 1 CBAF CC[C@H](C)[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 34018736 HYXQKVOADYPQEA-XHNCKOQMSA-N 287.364 -0.808 0 1 CBAF endogenous,in-vitro Cc1onc(OCP(=O)(O)O)c1C[C@@H](N)C(=O)O 13755620 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CNS(=O)(=O)NCc1nc2ccc(C(N)=O)cc2[nH]1 586942010 GPVFXAATYMZUKY-UHFFFAOYSA-N 283.313 -0.784 0 1 CBAF CN(O)C(=O)SC[C@@H](C(=O)O)[C@@H](N)C(=O)O 26264278 GSZKGERASYCAIM-QWWZWVQMSA-N 252.248 -0.727 0 1 CBAF Cc1cn([C@H]2C[C@@H](n3cccn3)[C@@H](CO)O2)c(=O)[nH]c1=O 27988320 JKCKVQTVPLQWJN-GMTAPVOTSA-N 292.295 -0.437 0 1 CBAF COC(=O)Cn1c(=O)c2[nH]cnc2n(CC(C)C)c1=O 28086176 PKWNYEMXRKTWPS-UHFFFAOYSA-N 280.284 -0.285 0 1 CBAF Nc1nc(N)c2ncn(/C=C3/CC3(CO)CO)c2n1 33493600 YZDFBHZWTFMZPF-KXFIGUGUSA-N 262.273 -0.794 0 1 CBAF CN(O)c1nc(N2CCOCC2)nc(N2CCC=N2)n1 45353217 DPEFCYHJERCEHJ-UHFFFAOYSA-N 279.304 -0.271 0 1 CBAF O=C(O)CCc1cn([C@@H]2CN[C@H](C(=O)O)C2)nn1 263620529 HRFDVDAKRKYOIW-YUMQZZPRSA-N 254.246 -0.717 0 1 CBAF in-vitro O=C(O)[C@@H](O)[C@@H](O)c1nc2cc3c(cc2[nH]1)OCCO3 586886176 DWZVHLZDLGHQIJ-ZJUUUORDSA-N 280.236 -0.187 0 1 CBAF OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OC/C=C/c2ccccc2)[C@@H]1O 2178319956 OYOIEIRHANZECM-IZPUYBDOSA-N 296.319 -0.484 0 1 CBAF O=C(O)C[C@H](O)[C@@H](NC(=O)c1ccccc1)C(=O)O 2356573563 SFLYUXOOQVKENT-WCBMZHEXSA-N 267.237 -0.295 0 1 CBAF