smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(O)COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 40423071 NWUKKQQQHSJWJG-UHFFFAOYSA-N 300.248 -0.396 0 1 DBAF O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586885616 CPPDVLWZMGUGPK-SFYZADRCSA-N 302.264 -0.712 0 1 DBAF OC[C@H]1O[C@@H](c2nc(-c3ccc4c(c3)CCO4)no2)[C@H](O)[C@@H]1O 1857607392 FPYQKHCWNUSIJJ-FDYHWXHSSA-N 320.301 -0.175 0 1 DBAF COC(=O)NN1C(C)=C(C(=O)OC)[C@]2(CCOC2=O)[C@@]1(C)O 5757524 PMTAVBJJKSHZCE-OLZOCXBDSA-N 314.294 -0.338 0 1 DBAF CCCCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O 13673325 PXDWANVEFJBCET-HOSYDEDBSA-N 312.322 -0.082 0 1 DBAF O=C(O)CNCCNCc1nc2c(S)nc(S)nc2[nH]1 587229431 XOAVERKYXAMAOK-UHFFFAOYSA-N 314.396 -0.306 0 1 DBAF Nc1nc2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1772578563 XLDZMAQPUAKWEV-GWOFURMSSA-N 301.249 -0.492 0 1 DBAF OC[C@@H]1O[C@@H](n2cnc3c(NO)cc(Cl)nc32)[C@H](O)[C@@H]1O 34633651 CDHXBTRAVMKHBY-GUMZWDFQSA-N 316.701 -0.503 0 1 DBAF Cc1cn([C@@H]2CCN(C(=S)P(=O)(O)O)C2)c(=O)[nH]c1=O 45366220 LIDNWHXMCUSHHZ-SSDOTTSWSA-N 319.279 -0.446 0 1 DBAF O[C@H]1[C@H](n2cncn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccncc1F 2356329750 LHKZECGKIFCAKC-HTOAHKCRSA-N 321.312 -0.372 0 1 DBAF O=C(/C=C/c1ccccc1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14926920 CJGRGYBLAHPYOM-FIZSHCHWSA-N 310.302 -0.957 0 1 DBAF endogenous,in-man Cc1cccc(C)c1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15119465 QQHRYSLWMCEKRX-VEPFAGFCSA-N 312.318 -0.740 0 1 DBAF endogenous,in-man Cc1cn([C@H]2C=C[C@H](COC(=O)CN(C)C)O2)c(=O)[nH]c1=O 3614174 KYXJGOBMPHVDKF-GHMZBOCLSA-N 309.322 -0.597 0 1 DBAF CN(C)CCCO[C@@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21 11677246 YXBQLONCIPUQKO-KIJLLGNVSA-N 305.371 -0.447 0 1 DBAF O=P(O)(O)C(O)(CCN1CCCCC1)P(=O)(O)O 27201147 MYLIHVDCDNRFNF-UHFFFAOYSA-N 303.188 -0.136 0 1 DBAF NCCCNCCCNCCCn1cnc2c(=O)[nH]c(N)nc21 84687502 GYUUTYKJVYYBMO-UHFFFAOYSA-N 322.417 -0.990 0 1 DBAF CO[C@H]1O[C@H](CNCc2ccc(Cl)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 96174810 UOQUWMZBAWRMFM-POQQGIQPSA-N 317.769 -0.116 0 1 DBAF COc1cc(O)c2c(c1)C(=O)[C@@H]1[C@H](C[C@@H](O)[C@@](C)(O)[C@@H]1O)[C@H]2O 96903378 WCDSEXBCUGEBMO-YFVPKAEFSA-N 324.329 -0.261 0 1 DBAF O=C(O)COc1cc(C(=O)O)cc(C(=O)[PH](O)(O)O)c1 169721481 LARDUSHUKOVCMK-UHFFFAOYSA-N 306.163 -0.540 0 1 DBAF O=C1C[C@@H]2OCC=C3CN4CC[C@]5(C(=O)O)[C@@H](N1)[C@@H]2[C@H]3C[C@@H]45 263609529 VDTLYVMJJHDZCX-YAWOTGOMSA-N 304.346 -0.005 0 1 DBAF O[C@@H]1C[C@H](O)[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@@H]3C1)OCO5 2356786344 ZZJABKMPTOPUEL-WEFBFVBLSA-N 305.330 -0.273 0 1 DBAF O=C1N=C[C@H](O)c2ccccc2N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49802327 KBKWCZJPCJVENB-ZOLYEBIHSA-N 308.290 -0.830 0 1 DBAF COc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 96286025 SBHQBODSTOEYJS-ZZVMUTNWSA-N 310.350 -0.533 0 1 DBAF CNS(=O)(=O)NCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 586942700 HHNQGPLFOLRIDQ-UHFFFAOYSA-N 320.352 -0.637 0 1 DBAF O=C1C[C@H]([C@@H](O)[C@H](O)[C@@H](O)CO)Oc2c1ccc1c2CCCC1 587533183 OIGLFAZTCPADGZ-ZJIFWQFVSA-N 322.357 -0.026 0 1 DBAF CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C 13508431 VKVDRTGWLVZJOM-DCAQKATOSA-N 317.386 -0.938 0 1 DBAF in-vitro COC(=O)c1cc2[nH]c([C@@H](O)[C@@H](O)C(=O)O)nc2cc1OC 586886271 FEJCAINLAVHSNF-VHSXEESVSA-N 310.262 -0.163 0 1 DBAF N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O 1583498 VFPZSTOWKCRDSF-RYUDHWBXSA-N 319.365 -0.819 0 1 DBAF CCO[C@H]1O[C@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 13144525 GSAINKDJWMWPIU-SUMDYLMYSA-N 323.309 -0.598 0 1 DBAF Cc1cn([C@H]2CC[C@@H](COCP(=O)(O)O)O2)c(=O)[nH]c1=O 26494948 CRVTVTNGDKJALN-DTWKUNHWSA-N 320.238 -0.326 0 1 DBAF Nc1nc(N)c(-c2ccccc2)c(CC[C@H](O)[C@@H](O)CO)n1 28648511 KDYSRGMJDWTQRG-RYUDHWBXSA-N 304.350 -0.045 0 1 DBAF C/C=C/Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 49031494 QJEHCYLNRGMEMP-FHHQBVGVSA-N 320.349 -0.256 0 1 DBAF C[C@@H]1CN2C(=O)N([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)[C@@H]12 98209439 TXQJFYDCAIBOMW-WUNNTHRKSA-N 308.227 -0.715 0 1 DBAF in-vitro Cc1ccccc1S(=O)(=O)N[C@@H](C(=O)O)[C@H](N)C(=O)O 1772648051 COGJSNZLBJCRKR-DTWKUNHWSA-N 302.308 -0.862 0 1 DBAF NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(O)nc2=O)cc1 1857628827 FIFNUJTXJIFDBS-UHFFFAOYSA-N 324.318 -0.765 0 1 DBAF O=C(NC[C@@H]1OC[C@@H](NC2COC2)[C@H]1O)c1ccc(F)cc1 2356638262 XMSZYHSAQPBRBR-HZSPNIEDSA-N 310.325 -0.328 0 1 DBAF CCCCCC(=O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14495020 LXYZKMJJLXYZTE-ZSLBOAEBSA-N 306.355 -0.658 0 1 DBAF endogenous,in-man CCCCC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O 28526711 PXDWANVEFJBCET-JBLDHEPKSA-N 312.322 -0.082 0 1 DBAF N[C@@H](CNC(=O)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1)C(=O)O 205221485 DUCVPFDLGOPFHO-QMMMGPOBSA-N 312.238 -0.174 0 1 DBAF Cc1cn([C@@H]2C[C@H](n3cncn3)[C@@H]([C@@H](C)O)O2)c(=O)nc1O 299814867 UUKCXTBOFZZPRV-VPOLOUISSA-N 307.310 -0.242 0 1 DBAF Cc1sc2c(c1C)CCN[C@@H]2[C@@H](N)[C@@H](O)[C@H](O)CCO 963013971 SKSSDEQALDQJKD-LPWJVIDDSA-N 300.424 -0.017 0 1 DBAF COC[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)[C@H](O)[C@@H]1O 2356305974 XFCIIICXAOYRLV-SYEHKZFSSA-N 301.364 -0.278 0 1 DBAF CN(C)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](N(C)C)[C@@H]1O 1722380 FVAFDWFKXAPLDQ-GJTWSCIVSA-N 322.369 -0.927 0 1 DBAF CC(=O)O[C@@H]1CCN(C(=O)[C@H](N)C(C)C)[C@H]1[C@@H](O)CC(=O)O 14963853 FWEBRAAMSRRJAN-YGNMPJRFSA-N 316.354 -0.662 0 1 DBAF biogenic CCCCNc1ncnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49050241 BCHWIDRHPBDXBA-ZHSDAYTOSA-N 323.353 -0.350 0 1 DBAF Cc1cn([C@@H]2C=C[C@@H](P(=O)(O)O)O[C@H]2C)c(=O)[nH]c1=O 58549755 YLISBXJWNDYXFM-DJLDLDEBSA-N 302.223 -0.135 0 1 DBAF CNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 167323418 LTRYFIQEOFIFTG-FJPOHGBRSA-N 302.274 -0.953 0 1 DBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3nccn3C)[C@@H]2O)c1 2356322596 RKECSKZOUMVRBP-BFYSQQLMSA-N 319.365 -0.259 0 1 DBAF OC[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O 96095226 JMIZQJXRDKPSKP-XUUWZHRGSA-N 311.545 -0.827 0 1 DBAF in-vitro COC(=O)c1cc2[nH]c([C@H](O)[C@H](O)C(=O)O)nc2cc1OC 586886274 FEJCAINLAVHSNF-ZJUUUORDSA-N 310.262 -0.163 0 1 DBAF COc1cc(O)c2c(c1)[C@H](O)[C@@H]1[C@H](C[C@H](O)[C@@](C)(O)[C@H]1O)C2=O 2356664236 NDGIDBHYSCKXJM-YBHLXAKISA-N 324.329 -0.261 0 1 DBAF NCCCC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cn1)C(=O)O 13222866 FUVRDGOCEMYJJJ-NEPJUHHUSA-N 310.354 -0.645 0 1 DBAF CC(=O)N[C@@H]1[C@H](COC(C)=O)O[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14418977 KUKWFTKEWYWCJH-UMSGYPCISA-N 317.294 -0.726 0 1 DBAF biogenic O=C(NCCO)NCCNC[C@@H](O)COc1ccc(O)cc1 26981457 NROBQWFIEYUUTC-GFCCVEGCSA-N 313.354 -0.987 0 1 DBAF COCCn1c(=O)c(C)nc2cnc(N3CCNCC3)nc21 4238387 OJLUOIFWJCWUML-UHFFFAOYSA-N 304.354 -0.449 0 1 DBAF O=C(/C=C/c1ccccc1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14926925 CJGRGYBLAHPYOM-SRMDDWJCSA-N 310.302 -0.957 0 1 DBAF endogenous,in-man CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@H](n2ccc(N)nc2=O)O1 27760237 AFOOFIUKMZGVOO-JBLDHEPKSA-N 311.294 -0.392 0 1 DBAF CNS(=O)(=O)N1CCC(c2nc3cnnc(O)c3[nH]2)CC1 586955854 OFTQYTLEBGDHCZ-UHFFFAOYSA-N 312.355 -0.298 0 1 DBAF C[C@@H]1C[C@H](O)[C@]2(O)C(=O)c3c(O)cccc3C[C@@]2(CO)[C@@H]1O 2356865676 WLNZHXKQQJGSEZ-XVJNRKNUSA-N 308.330 -0.398 0 1 DBAF Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12 13491494 ZPRWMVGQJGNLCO-OBPILZPTSA-N 311.729 -0.663 0 1 DBAF N[C@H](CSc1cc(C[C@H](N)C(=O)O)ccc1O)C(=O)O 27736428 MSZKRQSMJTZFGG-JGVFFNPUSA-N 300.336 -0.149 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1-c1ccsc1 3600180 PUZHIJNFHYHTSN-VWYCJHECSA-N 310.331 -0.094 0 1 DBAF CN1CCN(c2ncc(-c3nc(S(C)(=O)=O)n[nH]3)cn2)CC1 1857752068 JPRLBUUJUSYHJI-UHFFFAOYSA-N 323.382 -0.583 0 1 DBAF OCc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](N3CCCC3)[C@H]2O)o1 2356851121 QEKMOFFYCRPEPF-OWYFMNJBSA-N 324.377 -0.190 0 1 DBAF COC(=O)C=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 2356856081 RWRCBAZJEPVWNZ-UQOMUDLDSA-N 310.302 -0.309 0 1 DBAF COC(OC)[C@@H](O)[C@@H]1OC=C[C@@H]1n1cnc2c(N)ncnc21 1654719 ZCFFUWUNYKSYAL-UJNFCWOMSA-N 307.310 -0.158 0 1 DBAF Nc1ncnc2c1ncn2OC[C@H](CO)CCP(=O)(O)O 26280235 DYDPNLWANRXLSG-ZETCQYMHSA-N 317.242 -0.987 0 1 DBAF CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@H](C)C(=O)OC)n1 103187272 HGCXBDDMEQNZPU-MRVPVSSYSA-N 318.355 -0.077 0 1 DBAF CC(=O)NC1=NC=N[C@@H]2C1=C1CCCN1[C@@]2(O)N1CCOCC1 169301896 IESJQSWKAWITSL-HIFRSBDPSA-N 319.365 -0.727 0 1 DBAF Nc1ncc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(O)n1 587254267 YHHACALRIYYRPA-UHFFFAOYSA-N 306.307 -0.045 0 1 DBAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)O2 587403589 IUSBNKFTXLTGQE-YKVYIDJSSA-N 311.334 -0.625 0 1 DBAF CC(C)(C)[C@]1(O)C[C@@H]2O[C@@H](O)C[C@]2(CO)[C@@]12COC[C@@H]2O 1911580909 QVCAPTIFISAZCV-RSMOPHFLSA-N 302.367 -0.369 0 1 DBAF Nc1nc2c(ncn2CO[C@H](CO)COC2CCCC2)c(=O)[nH]1 3600442 NNRHBJYDPWHFAB-SNVBAGLBSA-N 323.353 -0.004 0 1 DBAF CCCC[C@@]1(NC(=O)[C@@H]2CCCN2)CCN(CC(N)=O)C1=O 13558823 KSXRKRQEVCFJEJ-XHDPSFHLSA-N 310.398 -0.499 0 1 DBAF OC[C@H]1O[C@@H](c2nnc(-c3ccccc3)o2)[C@H](O)[C@@H](O)[C@@H]1O 96902238 MKDOCLRSYSSLSH-RMPHRYRLSA-N 308.290 -0.749 0 1 DBAF C[C@H]1C(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]2Sc3ccccc3C(=O)N12 653729579 GOWJZKFOGIEYQM-NIFWRESRSA-N 320.370 -0.105 0 1 DBAF O=C(C=Cc1ccccc1)O[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@H]1O 2356489932 POOVYWIYTSHEES-HUGQBSPZSA-N 310.302 -0.957 0 1 DBAF CCCCN1C[C@@H](N2CCN(CCO)CC2)CS1(=O)=O 72139738 RGHDWDDSYHBTLJ-CYBMUJFWSA-N 305.444 -0.590 0 3 DBAF Nc1ncnc2c1nnn2[C@H]1C=C[C@@H](COS(N)(=O)=O)C1 17249520 LLTFYYUWFUKENP-RQJHMYQMSA-N 311.327 -0.859 0 1 DBAF C[C@@H]1CC[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@]12C 34602137 BKIWFOHCRIPCJO-HIIDGFEESA-N 312.318 -0.882 0 1 DBAF biogenic,in-vitro O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCOCC1 150338588 CWGBZPDGBSWHAV-NDBYEHHHSA-N 319.361 -0.165 0 1 DBAF COc1cc2c3c(c1)O[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)[C@@H](C2)C3=O 587455506 NWGFWHVSEHNSCD-GCNFWFTFSA-N 324.329 -0.725 0 1 DBAF NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1 96917177 FRFVPOGIWYVIRT-QWHCGFSZSA-N 301.350 -0.508 0 1 DBAF CC(C=C[C@]1(O)[C@@]2(C)C[C@H](O)[C@@H](O)[C@@]1(C)C(=O)O2)=CC(=O)O 2356419060 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CCc1cn2c(=O)c3ncn([C@H]4CO[C@@H](CO)O4)c3nc2[nH]1 101873305 WKLYNLDHZVQPTI-RKDXNWHRSA-N 305.294 -0.202 0 1 DBAF O=C(N[C@H](Cn1cc(F)c(O)nc1=O)C(=O)O)c1ccco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endogenous,in-man CC(C)(OCCn1cnc2c(=O)[nH]c(N)nc21)P(=O)(O)O 26816369 TUKZYHNRKYFOMB-UHFFFAOYSA-N 317.242 -0.368 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCCCCF 40424973 SJGXIZJRNOMSAZ-QJPTWQEYSA-N 316.329 -0.140 0 1 DBAF COc1nc(NC(C)=O)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](O)O1 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OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccccc3)cn21 38440304 MLRMIFDEZCZOAE-APIJFGDWSA-N 304.346 -0.030 0 1 DBAF in-vitro Nc1nc2c(sc3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c32)c(=O)[nH]1 84602721 GDBXJMZNLGOFIU-KVQBGUIXSA-N 323.334 -0.443 0 1 DBAF Nc1nc(CC(=O)N[C@H]2CC[C@@H](CC(=O)O)OB2O)cs1 200114004 ZKWDPCCDSUIXNT-YUMQZZPRSA-N 313.144 -0.574 0 1 DBAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(C)C)[C@@H](O)[C@H]2O1 2356732783 XCRWJUTWCPRWQG-OBORUHMCSA-N 316.398 -0.577 0 1 DBAF O=C1O[C@@H]2[C@@H](O)CO[C@@]2(O)[C@]1(O)Cc1c[nH]c2ccccc12 14856856 OMSJCIOTCFHSIT-MYZSUADSSA-N 305.286 -0.553 0 1 DBAF endogenous,in-man OC[C@H]1O[C@H](n2cnc3c(-c4cc[nH]c4)ncnc32)[C@H](O)[C@@H]1O 49018691 BOJZFVXNIXGEFC-PBFTVQBMSA-N 317.305 -0.567 0 1 DBAF CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)O)[C@@H]2C1 14766035 VUDXUIMGYZQRKK-HKPALBBZSA-N 314.363 -0.237 0 1 DBAF in-vitro CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C2(CC[C@@]3(O)[C@H]1C5)NN2 253951335 SNFNNNDMRWKDST-RAEVTNRLSA-N 315.373 -0.020 0 1 DBAF O=C(O)Cn1nc2c3ccccc3n(CC(=O)O)c2nc1=O 1857608019 BNKNHCZDGODTSN-UHFFFAOYSA-N 302.246 -0.085 0 1 DBAF COC(=O)NN1C(C)=C(C(=O)OC)[C@]2(CCOC2=O)[C@]1(C)O 1620907 PMTAVBJJKSHZCE-STQMWFEESA-N 314.294 -0.338 0 1 DBAF O=C(/C=C/c1ccccc1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 13397223 CJGRGYBLAHPYOM-VMKZXREXSA-N 310.302 -0.957 0 1 DBAF in-man OC[C@H]1O[C@@H](OC/C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 13514685 CNNXMGXBAZQZDE-OTNNSUAKSA-N 312.318 -0.778 0 1 DBAF CS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1S(C)(=O)=O 40631851 LQQZEJWNPRELMP-UHFFFAOYSA-N 316.360 -0.184 0 1 DBAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)C[C@H](O)[C@H]1OC2=O 71789574 XMDYNJZORUERKV-FUAKTKBUSA-N 312.274 -0.171 0 1 DBAF N[C@H](C(=O)O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 1772619377 PHSLITQWZPTNLO-YUMQZZPRSA-N 322.726 -0.517 0 1 DBAF C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CCP(C)(C)=O)C(=O)O 2356341836 YGNXEZOPSLBXAG-HRDYMLBCSA-N 321.314 -0.580 0 1 DBAF COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H](N)CC(=O)O 27419819 BMGJSSCUOQNSAJ-QWRGUYRKSA-N 310.306 -0.606 0 1 DBAF Cc1csc2c(=O)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(O)nc12 254239061 XAGOOXMHFHXUHD-LEIICMHDSA-N 314.319 -0.916 0 1 DBAF N[C@@H](CCC(=O)O)C(=O)NCC(=O)N/C=C/c1ccc(O)cc1 15261479 DHVZUWTVYSXYQE-GUOLPTJISA-N 321.333 -0.213 0 1 DBAF Cc1cn([C@H]2C[C@H](O)[C@H](CSCCO)O2)c(=O)[nH]c1=O 40720151 FNGQBMRJRHJJLC-LPEHRKFASA-N 302.352 -0.781 0 1 DBAF COC(=O)[C@H]1CO[C@H](O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 238746859 MWYGUUCBPMDIGE-XOPYWPLUSA-N 310.302 -0.471 0 1 DBAF CC(=O)OC[C@H](CO)OCn1cnc2c(Cl)nc(N)nc21 1772646241 SXGLBTXIWRLVNR-ZETCQYMHSA-N 315.717 -0.040 0 1 DBAF CN(C)CCCO[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO 4245673 YXBQLONCIPUQKO-BNDIWNMDSA-N 305.371 -0.447 0 1 DBAF in-vitro O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)S2)cc1C(F)(F)F 27879026 RJPKHDWFWWFMNZ-FSDSQADBSA-N 312.269 -0.087 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C=C[C@@H](OCP(=O)(O)O)O2)cc1F 29136104 SDMAGNWAYSJOES-RQJHMYQMSA-N 308.158 -0.761 0 1 DBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2cnn(C)c2)[C@@H]1O 2356297855 ZCZPRYOKOHCKHY-MRLBHPIUSA-N 319.365 -0.259 0 1 DBAF CN[C@H]1[C@H]2C[C@@](C[C@H](N)C(=O)O)(C(=O)O)C[C@H]2CC[C@H]1O 2356792413 JROYJQYNQWSYIJ-VSQHNKFJSA-N 300.355 -0.372 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1-c1ccsc1 36093407 PUZHIJNFHYHTSN-OUAUKWLOSA-N 310.331 -0.094 0 1 DBAF C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@@H]1O 40421005 XCGLAYPBHOBOFZ-ZLBRTTDGSA-N 321.337 -0.598 0 1 DBAF O[C@@H]1[C@H](O)[C@H](O)C2=CCN3Cc4cc5c(cc4[C@H]1[C@H]23)OCO5 238739838 SXEDJFYAYSRCIC-ARKGTOAJSA-N 303.314 -0.281 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C[C@@H](CO)C[C@H]2O)cc1Br 17124472 VUXYQPXAGVWPHV-MHSYXAOVSA-N 305.128 -0.397 0 1 DBAF COC(=O)Cn1c(=O)c(NCC2CC2)c2n(c1=O)C[C@H](C)N2 82207080 VIGAPRPYXUWYBX-QMMMGPOBSA-N 308.338 -0.181 0 1 DBAF COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCSC 96921286 YXYLWAIFXDRBQA-VHSXEESVSA-N 300.384 -0.310 0 1 DBAF CN1CC[C@@H]2[C@H]1C(=O)NC[C@@H](CCC(=O)N1CCCC1)N2C 2356872691 ZAQQPNDKGFELFQ-NFAWXSAZSA-N 308.426 -0.108 0 1 DBAF C[C@@H](CP(=O)(O)O)OCCn1cnc2c(=O)[nH]c(N)nc21 45349944 XUOAETDFEFTPTL-LURJTMIESA-N 317.242 -0.715 0 1 DBAF in-vivo Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2cnn(C)c2)[C@H]1O 2356297856 ZCZPRYOKOHCKHY-QMIVOQANSA-N 319.365 -0.259 0 1 DBAF Cn1cc(NC(=O)[C@H]2CCC(=N)N2)cc1C(=O)NC=CC(=N)N 2007932 LMRPWVAZPPSUES-SECBINFHSA-N 317.353 -0.128 0 1 DBAF biogenic Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)cc1Br 6524268 DPTQLSGNVUCAMZ-GCJQMDKQSA-N 324.106 -0.823 0 1 DBAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NC2CCNCC2)[C@@H]1O 2356287868 QYDZLDCLDUNLER-AVGNSLFASA-N 300.403 -0.836 0 1 DBAF OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21 16052631 ADKWVGPRAQKVKB-MQYQWHSLSA-N 305.334 -0.203 0 1 DBAF in-vitro CO[C@@H]1O[C@@H](CO)[C@@H](Sc2nc(C)ccc2O)[C@@H](O)[C@@H]1O 27867323 OKIMKIWJSJNMRK-HKLXJQGRSA-N 317.363 -0.358 0 1 DBAF CC[C@@H](O[P@@H](=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 584904992 ZHBIUULHWXYKFH-NKWVEPMBSA-N 310.243 -0.741 0 1 DBAF in-vitro COCCOCC1(CNC2CCN(C)CC2)C[C@@H](O)[C@H](O)C1 2356300177 CLWLRTVVRNRYLX-HUUCEWRRSA-N 316.442 -0.165 0 1 DBAF O=C(NCCO)NCCNC[C@H](O)COc1ccc(O)cc1 26981463 NROBQWFIEYUUTC-LBPRGKRZSA-N 313.354 -0.987 0 1 DBAF CO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@H](O)[C@H](O)[C@H]1O 49069274 ISPPIGSTMGYXLK-GZBLMMOJSA-N 321.333 -0.601 0 1 DBAF CCCCO[C@]1(CN2CCCC2=O)O[C@H](CO)[C@@H](O)[C@H]1O 2356775683 PUVSMIVRWNHNFU-FMKGYKFTSA-N 303.355 -0.765 0 1 DBAF CCCCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 82156592 GYNFCXKWTLRSLY-XIDUGBJDSA-N 308.338 -0.220 0 1 DBAF C[C@@H](O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CCCCC1 96902547 BFDJHUSQAAZUHU-UBHAPETDSA-N 316.354 -0.470 0 1 DBAF CC=C[S@](=O)C[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(C)=O 2356705121 WFFOGJXFYBCBMU-ARNPGYACSA-N 304.368 -0.465 0 1 DBAF CC(=O)Nc1ccn([C@H]2CO[C@H](CP(=O)(O)O)O2)c(=O)n1 29465714 UMZYMNOFMAMXBB-BDAKNGLRSA-N 319.210 -0.749 0 1 DBAF CCSc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49031656 SXDRPWJMWHDCLL-PPSWKLDYSA-N 312.351 -0.450 0 1 DBAF CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@@H](C)C(=O)OC)n1 103187270 HGCXBDDMEQNZPU-QMMMGPOBSA-N 318.355 -0.077 0 1 DBAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@@H](O)[C@H](O)[C@H](O)CO)O2 587403042 DGYYPJIGHLFDHS-OJICRYGUSA-N 311.334 -0.624 0 1 DBAF COc1cc(O[C@H]2O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]2O)ccc1O 2356705307 FEAPJJRCMGDRGZ-QMVSFRDZSA-N 316.306 -0.766 0 1 DBAF CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N 5812090 MIUUPVPBBJBRET-NWDGAFQWSA-N 313.402 -0.516 0 1 DBAF biogenic CCN1CCN(C)C[C@H](NC(=O)c2cnc(NC)nc2OC)C1 36107778 IYWHZVYLRFYZLP-NSHDSACASA-N 322.413 -0.107 0 1 DBAF COc1ccccc1/C=C/C(=O)O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 96911341 FDWIBLOJBBLYAR-WXXVKMQJSA-N 324.329 -0.533 0 1 DBAF CN1CCN(c2ccc3nc([C@H](O)[C@@H](O)C(=O)O)[nH]c3c2)CC1 586893088 UQFWNIYKVXWMSQ-CHWSQXEVSA-N 320.349 -0.206 0 1 DBAF CC(=O)N1C[C@H]2COCCN2C2(C1)CN(C1CCOCC1)C2 2356289050 OSGDPMSTNVZRKG-HNNXBMFYSA-N 309.410 -0.217 0 1 DBAF O=C(N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@H]1O)c1cnccn1 2356672196 ZZYBYDGCFFBGMH-IGHBBLSQSA-N 300.318 -0.121 0 1 DBAF NC(=O)NCCC[C@H](N)c1nc2ccc(-n3cnnn3)cc2[nH]1 587259415 KSRXKIPMTXWPQY-VIFPVBQESA-N 315.341 -0.013 0 1 DBAF CC(C)[C@@]12C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](C)[C@@H]1C2 2356377657 IAMFEXMKGWXBDC-BEYIKESUSA-N 316.394 -0.126 0 1 DBAF C[C@@H]1CC(=O)N[C@@H]2CC[C@H](S(=O)(=O)N3CCNCC3)C[C@H]12 618011907 PYHHJZXMUZBFGP-YVECIDJPSA-N 315.439 -0.085 0 1 DBAF Cc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1Cl 2356686935 XVALOVZDXFNJRR-NZEXEKPDSA-N 303.742 -0.140 0 1 DBAF CCCCN1C[C@H](N2CCN(CCO)CC2)CS1(=O)=O 72139737 RGHDWDDSYHBTLJ-ZDUSSCGKSA-N 305.444 -0.590 0 3 DBAF O=c1[nH]c(=O)n([C@H]2CO[C@@H](CO)[C@@H](O)C2)cc1-c1cccs1 27433709 DSEVFBQWNHIYIC-MIMYLULJSA-N 324.358 -0.052 0 1 DBAF O=C(NC[C@@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1ccccc1 2356286517 CBRIRUUZMNCKNL-PMPSAXMXSA-N 319.405 -0.114 0 1 DBAF CC(=O)O[C@H]1C[C@](O)(C(=O)O)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2356611677 FXWWMFHZMOLAAL-SNGHVFKGSA-N 318.278 -0.609 0 1 DBAF O=C(O)CCC[C@H](NC(=O)CP(=O)(O)O)P(=O)(O)O 28106530 SMEYEMCVRGVIDF-ZCFIWIBFSA-N 319.143 -0.961 0 1 DBAF C[C@@H](O)[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)O 69486144 YBRHKUNWEYBZGT-XTWCZFFVSA-N 305.334 -0.012 0 1 DBAF endogenous,in-man COc1c(C(=O)N2CCNC(=O)C2)cnc2c1c(C)nn2C 299852502 SXJNQEZLIZCIQC-UHFFFAOYSA-N 303.322 -0.143 0 1 DBAF O=C1[C@H]2C[C@H](O)CN2C2(CNC2)C(=O)N1Cc1ccccc1F 2356511603 FMQRSDFFJCJRDA-WCQYABFASA-N 319.336 -0.528 0 1 DBAF O=C(c1c(Cl)nc2n1CCS2(=O)=O)N1CCOCC1 103195769 AZXXRGHQJCQXKN-UHFFFAOYSA-N 305.743 -0.204 0 1 DBAF CS(=O)(=O)N1C[C@H]2COCCN2C2(CN(C3CCC3)C2)C1 2356385642 TTWMIUVAYMYBSE-ZDUSSCGKSA-N 315.439 -0.431 0 1 DBAF C[C@@H]1C[C@H](O)C(=O)C[C@H](O)C(=O)O[C@H](C)CC=CC(=O)O1 2356525589 UPKYFPVASUJJTL-SVDPJWKOSA-N 300.307 -0.119 0 1 DBAF O=C1CC(=O)NC(NN2C(=O)CS[C@@H]2C(=O)c2ccco2)=N1 1651112 IZEMAPASCCZASY-LLVKDONJSA-N 322.302 -0.729 0 1 DBAF COC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O 13863889 ONEJIJDFNYJRAY-KQYNXXCUSA-N 315.717 -0.673 0 1 DBAF CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O 27999116 XGKUBZVROYGKIO-RYUDHWBXSA-N 307.350 -0.396 0 1 DBAF CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN 38781866 DNBZVRJVJAAKNX-NAKRPEOUSA-N 315.370 -0.776 0 1 DBAF CC(=CCNc1ncnc2c1ncn2C[C@@H](N)C(=O)O)CO 2356597546 LJJHXRRUVASJDX-SECBINFHSA-N 306.326 -0.411 0 1 DBAF C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)C(=O)O 2356813697 BTRULDJUUVGRNE-AXFHLTTASA-N 314.386 -0.977 0 1 DBAF CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 66066530 YMYODBBUEFCWGO-LXTVHRRPSA-N 305.415 -0.267 0 1 DBAF Cc1ccc([C@H](C)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356388344 BDIXMGXQXAYDPF-IYOGYMKFSA-N 312.362 -0.085 0 1 DBAF COC1=C(OC)[C@@](O)(CCn2cnc3c(N)ncnc32)OC1=O 13862803 KSEQDTJXLIHGGT-CYBMUJFWSA-N 321.293 -0.452 0 1 DBAF NCCOCn1cc(I)c(=O)[nH]c1=O 27526314 JRCOJTSUGMFKCV-UHFFFAOYSA-N 311.079 -0.926 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](CO)C[C@@H]2O)cc1Br 40724217 VUXYQPXAGVWPHV-NJUXHZRNSA-N 305.128 -0.397 0 1 DBAF CC1=C[C@@]2(C)[C@H]3C(=O)NC(=O)[C@H]3[C@H]1[C@]1(C)[C@H]3C(=O)NC(=O)[C@H]3[C@@H]21 169318152 SWBHCCZIVQZNKF-QFJKWLOBSA-N 314.341 -0.004 0 1 DBAF CC(=O)NC[C@@H]1OC[C@H](NCc2ccc(NC(C)=O)cc2)[C@H]1O 2356316297 UBTNIEMKKQGIIR-HRCADAONSA-N 321.377 -0.001 0 1 DBAF COCC(=O)NC[C@@H]1OC[C@H](NCc2cccs2)[C@H]1O 2356436671 WEOSRXJXZTYVLZ-GMXVVIOVSA-N 300.380 -0.271 0 1 DBAF CCCC(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO 5781652 GRNXEUAKNOKWFO-BBBLOLIVSA-N 316.285 -0.333 0 1 DBAF CCN(CC)c1ncnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48999892 KIWHOCVAPLABQJ-ZHSDAYTOSA-N 323.353 -0.716 0 1 DBAF CC(=O)O[C@@H]1[C@@H](Oc2ccc(O)cc2)O[C@@H](CO)[C@H](O)[C@H]1O 257522824 QLDACILJKOVPDG-HPCHECBXSA-N 314.290 -0.858 0 1 DBAF endogenous,in-man CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H](NC(=O)[C@H](C)O)CCN2C1=O 2356309825 QWCAPLWRYAWVPI-BJDJZHNGSA-N 311.382 -0.613 0 1 DBAF Cc1ccc(C2=NN[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)S2)cc1 169301986 GODHYXNVUBFUCZ-FOESWLAZSA-N 312.391 -0.217 0 1 DBAF C[Si](C)(C)CCOCn1nnc2c(C(N)=O)ncn2c1=O 195856562 XTAAYHOHCWQHCR-UHFFFAOYSA-N 310.390 -0.303 0 1 DBAF O[C@H]1[C@H](O)[C@H](O)CO[C@]1(O)CN1CCC[C@H]1c1cccnc1 238767487 QCAUJAGNHKVCGL-VYDRJRHOSA-N 310.350 -0.980 0 1 DBAF CS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](NC(=O)c2ccccc2)[C@@H]1O 253637254 DSWQBYQHKBAXDG-JLDUMIBSSA-N 313.375 -0.413 0 1 DBAF CN[C@@H]1[CH][CH]N[C@@H]2[C@H]3N[C@H]4[CH][CH][CH][CH][C@H]4[C@H]4[CH][CH]N[C@@H](C(=O)[C@H]21)[C@H]34 238747528 NPGPKQFGKFFYRE-ORDPJEOHSA-N 324.428 -0.531 0 1 DBAF CCCNC(=O)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@@H]1O 2356745325 SGVAIQWVZYVUEA-MHDGFBEUSA-N 323.397 -0.025 0 1 DBAF CO[C@@H](C)c1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27874522 XGAGIGUIMXOZKY-JZKKDOLYSA-N 302.352 -0.399 0 1 DBAF NC(=O)C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 50027755 RGGVDKVXLBOLNS-ZYHUDNBSSA-N 318.333 -0.518 0 1 DBAF endogenous,in-man Cc1cc(C(=O)N[C@@H]2[C@H](c3cncnc3)C[C@@H](O)[C@@H]2O)n(C)n1 2356286620 ITUNUCKQJCADTH-ASEORRQLSA-N 317.349 -0.474 0 1 DBAF O=C(O)C(=O)c1cn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c2ccccc12 4140835 DROMBPBQEIHPCA-FMKGYKFTSA-N 321.285 -0.480 0 1 DBAF COc1ccc(C(=O)CO[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 85508899 BZQNNZLRPDYICZ-KQKFKXPDSA-N 312.318 -0.278 0 1 DBAF biogenic,in-vitro CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](Nc2ccc(F)c(F)c2)[C@H]1O 1857547463 IFOPJPSUWILUOL-KSSYENDESA-N 305.277 -0.169 0 1 DBAF CC1(C)[C@@H]2C[C@@H]1CC=C2CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356475412 ATKXBUNPUFHUHF-ASDPXGBXSA-N 314.378 -0.205 0 1 DBAF CCSC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O 2356710044 HMXHURAGFHWODC-CCQAIOMUSA-N 311.367 -0.219 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)[C@@H](O)C2)cc1C(F)(F)F 27438928 LVGLDFXDHXCWBE-GEVIPFJHSA-N 310.228 -0.761 0 1 DBAF OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)c1nc2cc(Cl)ccc2[nH]1 254135398 OTJUGWIBOBZMSV-NAKRPEOUSA-N 302.714 -0.675 0 1 DBAF OC[C@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O 2356312805 LNUDQFRIVMZROG-LEOABGAYSA-N 323.345 -0.473 0 1 DBAF OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21 58582795 MLRMIFDEZCZOAE-KBXIAJHMSA-N 304.346 -0.030 0 1 DBAF O=C1CC(=O)NC(NN2C(=O)CS[C@H]2C(=O)c2ccco2)=N1 5838647 IZEMAPASCCZASY-NSHDSACASA-N 322.302 -0.729 0 1 DBAF OC[C@H]1O[C@@H](n2cnc3c(N4CCCC4)ncnc32)[C@@H](O)[C@@H]1O 17104656 PGUZGBYEKYPBII-GCDPNZCJSA-N 321.337 -0.962 0 1 DBAF CCc1cccc[n+]1CC(O)(P(=O)(O)O)P(=O)(O)O 103258762 MXJQDQMHYAKYNY-UHFFFAOYSA-O 312.175 -0.462 0 1 DBAF CC(C)C[C@H](NC(=O)CNc1nc(N)[nH]c2ncnc1-2)C(=O)O 653864118 GKMYADYEDZIAPY-ZETCQYMHSA-N 321.341 -0.086 0 1 DBAF COC(=O)C[N@]1C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 1857546696 DHPRPYBVASOMNS-LXIYXOSZSA-N 320.345 -0.256 0 1 DBAF CC1(C)O[C@H]2CC[C@@H]1C[C@H]2O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1857568378 JJKASVIWTBPVIC-MBXAOPCHSA-N 318.366 -0.851 0 1 DBAF CS(=O)(=O)N1CCN2C(=O)N(Cc3cccnc3)C[C@@H]2C1 2356287647 NAYHHSUGONVNHN-GFCCVEGCSA-N 310.379 -0.037 0 1 DBAF Cc1ccc([C@H](C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356388343 BDIXMGXQXAYDPF-BAGFCZJQSA-N 312.362 -0.085 0 1 DBAF O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O 2356587757 WIUKYBTWEDPGIO-BIGJJFBESA-N 321.285 -0.494 0 1 DBAF C[C@@H]1C[C@H](O)[C@@]2(O)C(=O)c3c(O)cccc3O[C@@]2(CO)C1=O 2356849715 PLWNAXFDDOETNB-KOWZOONDSA-N 308.286 -0.601 0 1 DBAF C[C@@H]1CC(=O)N[C@@H]2CC[C@@H](S(=O)(=O)N3CCNCC3)C[C@H]12 618011904 PYHHJZXMUZBFGP-FDYHWXHSSA-N 315.439 -0.085 0 1 DBAF CCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O 17248662 HJDPVVLZVFWYGR-GUBZILKMSA-N 316.285 -0.333 0 1 DBAF COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](N)CC(=O)O 27424552 IYFTVBGLHGKLCW-RYUDHWBXSA-N 324.333 -0.303 0 1 DBAF Cc1cc(C(=O)N[C@@H]2[C@H](c3cncnc3)C[C@@H](O)[C@H]2O)nn1C 2356286700 MIABTMOZMIMPQB-IGHBBLSQSA-N 317.349 -0.474 0 1 DBAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@@H](O)[C@@H]1O 28771015 SWFAKCMFQWMXCM-ZLGIUQBVSA-N 307.310 -0.988 0 1 DBAF COc1cc(Cl)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 66156452 MBLREHINSXJTTD-ZMHPAJMFSA-N 320.725 -0.431 0 1 DBAF in-vitro CN(C)C[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@@H]2[C@H]1O 2356656406 TWLBYNXHIYLFAU-MUGBGTHKSA-N 314.382 -0.917 0 1 DBAF CSC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O 39112200 AUSWZMPQDDVDBG-WDSKDSINSA-N 308.312 -0.580 0 1 DBAF in-vitro Nc1nc(Cl)cc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49792512 LIDWXUGNGGWNEU-HUQDZECVSA-N 300.702 -0.722 0 1 DBAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NC2CCN(C)CC2)[C@@H]1O 2356448622 JTVNSTMLJILXGM-IHRRRGAJSA-N 314.430 -0.494 0 1 DBAF O[C@@H]1C[C@H](O)[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@H]3C1)OCO5 2356786341 ZZJABKMPTOPUEL-LXPRAGIYSA-N 305.330 -0.273 0 1 DBAF C[C@H](O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)O 69486147 YBRHKUNWEYBZGT-KDDOJWQBSA-N 305.334 -0.012 0 1 DBAF endogenous,in-man COC[C@@H]1C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](O)[C@H]1O 2356518140 GXOLGDUPNRXWOM-ZBPZKIAKSA-N 319.354 -0.139 0 1 DBAF COC(=O)C1=CO[C@@H]2O[C@H]3[C@@H]([C@@H](C)O)C(=O)O[C@@]34C=C[C@@H]1[C@@H]24 14416676 RMYLCIMGXGYTTK-VPOBXSROSA-N 308.286 -0.107 0 1 DBAF CC1=C[C@]2(C)[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]1[C@@]1(C)[C@H]3C(=O)NC(=O)[C@@H]3[C@H]12 195115942 SWBHCCZIVQZNKF-JKGYOAKUSA-N 314.341 -0.004 0 1 DBAF COC[C@]1(O)CC(=CC(=O)N2CC(OC)=CC2=O)N(C)C1=O 2356391884 GVPMLCNQCGYKQV-CQSZACIVSA-N 310.306 -0.991 0 1 DBAF CO[C@H](C)c1cn([C@@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 40720305 XGAGIGUIMXOZKY-CUJWVEQBSA-N 302.352 -0.399 0 1 DBAF NC(O)=C1C=CN(CC[n+]2cccc(NC(=O)C=[N+]=O)c2)C=C1 653821706 VOMFVRHPUFYFAL-UHFFFAOYSA-P 315.333 -0.112 0 1 DBAF Cc1ccc(C)c(C(=O)N[C@@H]2CO[C@H](O)[C@H](O)[C@]2(C)O)c1O 2356715984 YYBCSCMQEFMEBB-WNPSNZDDSA-N 311.334 -0.432 0 1 DBAF NCCN(CC(=O)O)C(=O)Cc1cc2cccnc2[nH]c1=O 6079991 GHLDQLGYESXNRF-UHFFFAOYSA-N 304.306 -0.663 0 1 DBAF in-vitro CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 26576859 HMXHURAGFHWODC-QRKAXHLRSA-N 311.367 -0.219 0 1 DBAF OC[C@@H]1O[C@](O)(CN2CCC[C@@H]2c2cccnc2)[C@@H](O)[C@H]1O 2356443399 KOTOXVXPJZDVFT-CAEXGNQWSA-N 310.350 -0.980 0 1 DBAF Cc1ccc(C)c(C(=O)N[C@@H]2CO[C@H](O)[C@H](O)[C@@]2(C)O)c1O 2356715982 YYBCSCMQEFMEBB-JYBASQMISA-N 311.334 -0.432 0 1 DBAF CC(C)[C@@](O)(C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O 39085817 NMPPLGMVCCNRTJ-BGPZULBFSA-N 301.383 -0.247 0 1 DBAF OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)c1nc2cc(Cl)ccc2[nH]1 8553459 OTJUGWIBOBZMSV-XWLWVQCSSA-N 302.714 -0.675 0 1 DBAF OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2cc(Cl)ccc2[nH]1 12671229 OTJUGWIBOBZMSV-LNFKQOIKSA-N 302.714 -0.675 0 1 DBAF Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)C2)cc1Br 29465412 QFCPVEHWUKYIRB-JKMUOGBPSA-N 304.144 -0.108 0 1 DBAF Cc1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1 45349539 GTYOYEGMJMKJRE-UXXRCYHCSA-N 309.318 -0.710 0 1 DBAF CSC[C@@H](CNCc1c[nH]c2c(N)ncnc12)[C@@H](O)CO 84672324 RMIFZVLNZYZMGZ-ZJUUUORDSA-N 311.411 -0.038 0 1 DBAF O=c1[nH]cnc2c(N[C@H](CO)CCP(=O)(O)O)c[nH]c12 89469534 QYVPBNMGNCACHL-LURJTMIESA-N 302.227 -0.408 0 1 DBAF CC(C)(CCS(=O)(=O)[C@@H](CO)[C@@H](O)CO)N(Cl)Cl 96933030 HZNGASGJKDPCFK-YUMQZZPRSA-N 324.226 -0.106 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1-c1ccccc1 105399025 GLRAEFXZTFJYRZ-JHJVBQTASA-N 304.302 -0.156 0 1 DBAF CC(C)O[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1n1cc(F)c(O)nc1=O 254144224 IZNQGBYRARYNJL-DNRKLUKYSA-N 318.301 -0.478 0 1 DBAF O=c1[nH]c(=O)n(C[C@]2(CO)C[C@H]2CO)cc1Br 26671207 LTFXEGLYVXQJEK-WKEGUHRASA-N 305.128 -0.710 0 1 DBAF OC[C@H]1O[C@@H](c2cc(-c3ccccc3)[nH]n2)[C@H](O)[C@@H](O)[C@@H]1O 653708004 DOBKIBOERFAOJQ-QMIVOQANSA-N 306.318 -0.408 0 1 DBAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)O[C@H]12 1911572088 LHOKHRHUKLTWRW-QIOHGKGESA-N 301.324 -0.635 0 1 DBAF O=c1[nH]c(=O)n([C@H]2CO[C@@H](CO)O2)cc1/C=C/Br 8661 YNWUIBSEOAWSHW-XLNBVVSQSA-N 319.111 -0.234 0 1 DBAF O=C(NC[C@@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O)C1CCCC1 2356288219 YPQVUGZBIROYOL-RDBSUJKOSA-N 308.382 -0.066 0 1 DBAF Nc1nc(N)c2ncn(CCCCOP(=O)(O)O)c2n1 43067477 QNFCGSXHQSIIEB-UHFFFAOYSA-N 302.231 -0.120 0 1 DBAF Cc1cn([C@H]2C[C@H](O)[C@@H](OCP(=O)(O)O)C2)c(=O)nc1O 1857766850 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COc1ccc(CC(=O)O)cc1[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 4394286 ROMLJBQDBWQZCX-LWTVUGOZSA-N 312.318 -0.135 0 1 DBAF CO[C@@H]1O[C@H](CNCc2ccc(Cl)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 96174811 UOQUWMZBAWRMFM-XGFWRYKXSA-N 317.769 -0.116 0 1 DBAF Cc1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1[C@H](C)O 2356559288 DZPBFYBMFYHZSM-BFDUEXLHSA-N 314.334 -0.773 0 1 DBAF C/C=C\[S@@](=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 33831453 LMNDKWXDMBGGAL-UOEMEJCDSA-N 306.340 -0.970 0 1 DBAF biogenic,in-vitro CC(C)CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998795 HWGBXKPHIGGCNS-PYUPQCDSSA-N 323.353 -0.494 0 1 DBAF C[C@H]1COC(=O)[C@@H](C)NC(=O)[C@H](C)COC(=O)[C@H](C)NC1=O 8602637 CXCPGYBADNWGDL-YNFQOJQRSA-N 314.338 -0.632 0 1 DBAF CCCCC[C@H](O)CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257510412 PDTNYXYWXDHHEM-ARFNZGECSA-N 308.371 -0.866 0 1 DBAF endogenous,in-man Cn1nccc1CS(=O)(=O)Cc1nc2cnnc(O)c2[nH]1 586923786 VQFSFGBFBOJBJB-UHFFFAOYSA-N 308.323 -0.093 0 1 DBAF 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2356721209 XZDCHQRYXMVBHS-DGADGQDISA-N 323.345 -0.240 0 1 DBAF Nc1nc2c(ncn2COC2COP(=O)(O)OC2)c(=O)[nH]1 1551187 MWPCMYIIXPYDAK-UHFFFAOYSA-N 317.198 -0.808 0 1 DBAF COc1ccc(S(=O)(=O)NNS(C)(=O)=O)cc1OC 1626210 WAUWNJCSMPTGTL-UHFFFAOYSA-N 310.353 -0.554 0 1 DBAF C[C@]1(O)[C@H](c2cc(Cl)c3c(N)ncnn23)O[C@H](CO)[C@H]1O 114307090 YAZQNCUMYQOGOU-ZIYJGFGOSA-N 314.729 -0.491 0 1 DBAF Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205024601 UDFNOCZIRYYIIZ-CLTKARDFSA-N 300.282 -0.539 0 1 DBAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@@H](N(C)C)[C@@H]2O)cc1 2356653980 NFKPZEJVIURWQE-RDBSUJKOSA-N 314.407 -0.037 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)C2)cc1Br 5662952 QHHYJBCNPLKREM-ATRFCDNQSA-N 305.128 -0.397 0 1 DBAF O=S(=O)(O)Oc1cc(O)c(OS(=O)(=O)O)c(O)c1 13376068 AVVGQUCGWQSMAQ-UHFFFAOYSA-N 302.238 -0.539 0 1 DBAF biogenic CN(C)S(=O)(=O)c1cccc2nc([C@@H](O)[C@H](O)CO)[nH]c12 586893271 XADKAJZVWGIPQP-KCJUWKMLSA-N 315.351 -0.800 0 1 DBAF CN[C@@H]1[C@H](O)CC[C@@H]2C[C@](C[C@H](N)C(=O)O)(C(=O)O)C[C@@H]12 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N[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)OC1CCCCC1 27657424 DKSJZZCQXHSHCN-ZJUUUORDSA-N 302.327 -0.859 0 1 DBAF CCCn1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1 95589504 RBRGNVBEWHKUNL-UHFFFAOYSA-O 315.179 -0.813 0 1 DBAF CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O 197059352 FWNCPLGAOVROKH-RYUDHWBXSA-N 300.403 -0.364 0 1 DBAF CC1(C)S[C@@H]2[C@H](NC(=O)CCCCO)C(=O)N2[C@@H]1C(=O)O 13368322 YGTMHBVLOQCNTK-FXPVBKGRSA-N 316.379 -0.219 0 1 DBAF biogenic CCc1cn(C[C@@H](NC2CCOCC2)C(=O)O)c(=O)nc1O 2356286415 SEYBXTXLRFNBAU-LLVKDONJSA-N 311.338 -0.267 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)S2)cc1C(F)(F)F 27890985 RJPKHDWFWWFMNZ-XVMARJQXSA-N 312.269 -0.087 0 1 DBAF Cc1cn([C@H]2CC=C(P(=O)(O)O)O[C@H]2CO)c(=O)[nH]c1=O 28763539 LKAMMEFERXGXPR-YUMQZZPRSA-N 318.222 -0.814 0 1 DBAF C/C=C/CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1SCC(=O)O 618016329 HRSLPDXHQUACAX-ZESCCAMMSA-N 314.367 -0.555 0 1 DBAF CSCC[C@H](NC(=O)[C@]1(N)CC[C@H]2[C@H](C(=O)O)[C@H]21)C(=O)O 28467894 FPEHAEXDTDLWNV-ONXMKFCISA-N 316.379 -0.253 0 1 DBAF C[C@](CCOP(=O)(O)O)(CC(=O)O)OP(=O)(O)O 59065613 DKXZSGIZFNWMLJ-LURJTMIESA-N 308.116 -0.172 0 1 DBAF in-vitro Nc1cc(CC(=O)N[C@H]2CC[C@@H](CC(=O)O)OB2O)ccn1 200131577 OUWCXUAEJSYUMN-UWVGGRQHSA-N 307.115 -0.636 0 1 DBAF COC(=O)c1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1OC 586894129 XVVHWHRCKHHZSJ-RKDXNWHRSA-N 310.262 -0.163 0 1 DBAF N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@]3(F)Cl)c2[nH]1 1857744054 AMHCSVGAGPURHS-AEHJODJJSA-N 319.680 -0.900 0 1 DBAF CC1(C)C[C@H]2[C@@H](C1)[C@H](O)[C@@]1(O)[C@@H](O)O[C@@H]3O[C@]2(C)C[C@@]31O 2356688193 RGSHPCDIJTVVTL-JNAKKONXSA-N 300.351 -0.271 0 1 DBAF O=C1C[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1 587533169 OIGLFAZTCPADGZ-QKPAOTATSA-N 322.357 -0.026 0 1 DBAF CC(=O)OC[C@]1(OC(C)=O)C=C[C@H](O)[C@H](O)[C@@H]1OC(C)=O 2356516501 ZRBCIAQHVRAWOA-ZDEQEGDKSA-N 302.279 -0.925 0 1 DBAF Cc1ccc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C)c1C 2356674633 PBKUBJVWRJQWHX-DGADGQDISA-N 312.362 -0.072 0 1 DBAF O=C(NC1CC1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CO)nn1 2356298386 ALAAMLURECZPNW-LEWSCRJBSA-N 305.382 -0.241 0 1 DBAF Cc1ccc(C)c(C(=O)N[C@@H]2CO[C@H](O)[C@@H](O)[C@@]2(C)O)c1O 2356715981 YYBCSCMQEFMEBB-GXTAWKLYSA-N 311.334 -0.432 0 1 DBAF N[C@H]1CCN(c2cc3c(cc2F)c(=O)n(N)c(=O)n3C2CC2)C1 28884327 RFIZFCOQVQJHIT-QMMMGPOBSA-N 319.340 -0.112 0 1 DBAF OC[C@@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H](O)[C@H]1O 34319312 JMIZQJXRDKPSKP-AZEWMMITSA-N 311.545 -0.827 0 1 DBAF in-vitro OCCCCC/C=C1\C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238789697 WLFCLIWBAYKFTC-ZTIWSPSSSA-N 318.366 -0.946 0 1 DBAF N=c1nc(O)c2ncn(CCSCCP(=O)(O)O)c2[nH]1 1857539288 LJNGMUTVVKBZIM-UHFFFAOYSA-N 319.283 -0.145 0 1 DBAF OC[C@@H]1O[C@](O)(CN2CCC[C@@H]2c2cccnc2)[C@H](O)[C@H]1O 2356443400 KOTOXVXPJZDVFT-GZBLMMOJSA-N 310.350 -0.980 0 1 DBAF NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(Cl)c1 13472886 ZWBNUROZPBZBOV-UHFFFAOYSA-N 321.742 -0.400 0 1 DBAF CCN1CCN(C)C[C@@H](NC(=O)c2cnc(NC)nc2OC)C1 22928240 IYWHZVYLRFYZLP-LLVKDONJSA-N 322.413 -0.107 0 1 DBAF CC(C)[C@H](NC(=O)[C@H](C)n1cc([C@@H](N)[C@@H](C)O)nn1)C(=O)O 653852786 APNCLJCJAVBODU-OEIWMXHLSA-N 313.358 -0.555 0 1 DBAF OCc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](N3CCCC3)[C@@H]2O)o1 2356851120 QEKMOFFYCRPEPF-LJIZCISZSA-N 324.377 -0.190 0 1 DBAF CC(C)c1c(O)cc([C@@H](NC(=N)N)C(=O)NCC(=O)O)cc1O 14685464 QMFJWJLPWNAZMH-GFCCVEGCSA-N 324.337 -0.054 0 1 DBAF biogenic CC(=O)Nc1ccn([C@@H]2CO[C@H](CP(=O)(O)O)O2)c(=O)n1 29465711 UMZYMNOFMAMXBB-IUCAKERBSA-N 319.210 -0.749 0 1 DBAF Cc1ccc(-n2c(=O)[nH]c(=O)n([C@H](C(N)=O)C(C)C)c2=O)cc1 64645674 FIJCIKDWTMFFEH-NSHDSACASA-N 318.333 -0.322 0 1 DBAF CC[C@H](C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O 72135648 IRLSBXMQJPGLMY-UNUCDPEXSA-N 302.302 -0.361 0 1 DBAF CNS(=O)(=O)c1cc(-c2nc3ncnc(N)c3[nH]2)n(C)c1 586947629 WTBKYWNKHSERJP-UHFFFAOYSA-N 307.339 -0.151 0 1 DBAF CN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccccn3)C2)C1=O 2356411656 VZXIKXBWAXBLCG-STQMWFEESA-N 316.361 -0.930 0 1 DBAF O=C(Nc1nnn[nH]1)c1oc2ccccc2c(=O)c1NCCO 169315142 GSZAHPLEDDPJQF-UHFFFAOYSA-N 316.277 -0.037 0 1 DBAF CC1=N[C@](C)(COC(=O)[C@]2(C)N[C@](C)(CO)CO2)COC1=O 263599360 IVDWMMUHUNCHLW-HZSPNIEDSA-N 314.338 -0.607 0 1 DBAF Nc1ncnc2c1c1ccsc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1772619763 AXUPZGOEWCVAGP-WOUKDFQISA-N 322.346 -0.160 0 1 DBAF O[C@@H]1[C@H](NCc2ccco2)[C@H]2CO[C@@H](O2)[C@H]1N1CCOCC1 2356841782 MHQVYWNOKDYADB-QMIVOQANSA-N 310.350 -0.445 0 1 DBAF CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@H]1O 13372186 XABUTYXAHYMCDK-HTVCTNPSSA-N 314.290 -0.858 0 1 DBAF in-man C[C@@H]1N[C@H](CC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H](O)[C@@H]1O 96286015 RUHMDDXJMOMYPP-JCNRUKLBSA-N 316.304 -0.264 0 1 DBAF COCC(=O)N1C[C@H]2COCCN2C2(C1)CN(C1CCC1)C2 2356288707 JLRBCASHSJMBOL-AWEZNQCLSA-N 309.410 -0.217 0 1 DBAF O=C(O)c1ccc2c(c1)CC[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C2 136690828 RFURMEFPFQSEBI-SSZWKKLZSA-N 324.329 -0.302 0 1 DBAF O=c1ccc2ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 225583561 SBFTZUUHPXPXLH-LFHLZQBKSA-N 308.286 -0.692 0 1 DBAF CC1=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@@H]1C2(C)C 238761225 PWQYIUKHARTDSX-ZQSZUZOFSA-N 314.378 -0.206 0 1 DBAF O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21 95912542 RRWGQAMZCVWION-RCZWDNKTSA-N 324.329 -0.479 0 1 DBAF biogenic,in-vitro CS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@H]2C1 2356437052 FJLOOXHATNMIJI-RYUDHWBXSA-N 311.363 -0.547 0 1 DBAF CN1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccco3)[C@H]2O)CC1 2356876460 ZKUOBFQUDBZSAQ-CWVYHPPDSA-N 323.393 -0.530 0 1 DBAF Cc1cn([C@@H]2C=C[C@@H](OCP(=O)(O)O)CO2)c(=O)[nH]c1=O 28221165 YJCQHIQAHGRMDR-BDAKNGLRSA-N 318.222 -0.550 0 1 DBAF CCOc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O 28346075 HBAKHTMGTWMKKL-NHULRPGXSA-N 310.310 -0.773 0 1 DBAF N[C@@H](CP(=O)(O)O)c1nc2ccc(-n3cnnn3)cc2[nH]1 586920780 YBRORVDXIZEJKI-ZETCQYMHSA-N 309.226 -0.284 0 1 DBAF C[C@@H]1[C@H]2C[C@]3(O)[C@@]14C[C@@H](OC(=O)[C@@H]4O2)[C@]1(O)C(=O)OC[C@]13C 2356522827 VEEVVBLKBPKCLN-FSUDMPPTSA-N 310.302 -0.866 0 1 DBAF C[C@H](O)[C@H](O)C=CC(=O)O[C@H](C)CC[C@H](O)C=CC(=O)O 2356628840 IBCGSBLAZKITEU-NOOOWODRSA-N 302.323 -0.002 0 1 DBAF CC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H]3CCCCN3)CCN2C1=O 2356825696 HEYJXTWBVGXCJJ-VOAKCMCISA-N 322.409 -0.487 0 1 DBAF Nc1ncnc2c1nnn2C[C@@H](CF)OCP(=O)(O)O 27406071 JIAJTBNWOPJVJP-RXMQYKEDSA-N 306.194 -0.707 0 1 DBAF O=C1O[C@@H]([C@@H](O)CO)C(OCCCCCCO[N+](=O)[O-])=C1O 40952745 RDFDZPJTQGDJFX-WPRPVWTQSA-N 321.282 -0.180 0 1 DBAF C[C@@]12C=C[C@](C)([C@H]3C(=O)NC(=O)[C@@H]31)[C@@H]1[C@H]2[C@H]2C(=O)NC(=O)[C@@H]21 195261433 JUKGLXWMLJXYLC-IZGBVALZSA-N 300.314 -0.394 0 1 DBAF O=C(O)[C@@H]1NC[C@@H]2Cc3cc4c(O)nc(O)nc4nc3C[C@@H]21 587553437 BLJQDZVJQLJSEU-MHYGZLNHSA-N 302.290 -0.177 0 1 DBAF O=C(NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@H]1O)C1CCCC1 2356287214 FDVRRBJZXKKNPI-SGMGOOAPSA-N 308.382 -0.066 0 1 DBAF CO[C@@H]1C[C@H](O)[C@H](O[C@@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)[C@H](C)O1 2356748167 ZSKWGPHHNZAZRB-XDUYFMFZSA-N 305.371 -0.273 0 1 DBAF COc1ccccc1/C=C/C(=O)O[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 96911342 FDWIBLOJBBLYAR-GXVXRSFWSA-N 324.329 -0.533 0 1 DBAF O=C(O)[C@@H]1NC[C@H]2Cc3cc4c(O)nc(O)nc4nc3C[C@H]21 587553430 BLJQDZVJQLJSEU-BRDIYROLSA-N 302.290 -0.177 0 1 DBAF CCOC(=O)c1cnn2c1ncc1c(=O)n(NC(N)=O)ccc12 1860503 KQGZQKXSRBBQHD-UHFFFAOYSA-N 316.277 -0.157 0 1 DBAF CC(C)[C@H](N)C(=O)NCCCNCCCCNCCCN 13864545 DUWTVDQNZUSGLG-AWEZNQCLSA-N 301.479 -0.216 0 1 DBAF CC(=O)OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 14855574 XABUTYXAHYMCDK-DGTMBMJNSA-N 314.290 -0.858 0 1 DBAF endogenous,in-man O=C(O)[C@@H]1C=CCN1C(=O)[C@@H]1C=CCN1C(=O)[C@@H]1C=CCN1 254080635 WXLLNXVAJINDCK-SRVKXCTJSA-N 303.318 -0.867 0 1 DBAF C[C@@H]1C2=C3O[C@@H]1CC(=O)[C@]1(C)COC(=O)[C@]1(O)[C@@H](C2)OC3=O 213950358 YQRWOHQUCSTDGH-JZCKDZHUSA-N 308.286 -0.142 0 1 DBAF CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](C)O)CCN2C1=O 2356309826 QWCAPLWRYAWVPI-USZNOCQGSA-N 311.382 -0.613 0 1 DBAF O[C@H]1C=C[C@@]2(O)N3CC[C@@]2(c2cc4c(cc2C3)OCO4)[C@H]1O 238736110 ICMXHARUBOJYFS-KSYCFECVSA-N 303.314 -0.147 0 1 DBAF O=C(O)CNCCNCc1nc2cc3nc(O)[nH]c3cc2[nH]1 587229088 NOJREGKYTSEAAO-UHFFFAOYSA-N 304.310 -0.091 0 1 DBAF CC=C1C(=O)O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@H](O)O[C@H](O[C@H]12)[C@H]43 2356405453 UEOKCUGZTJHPBW-YMYPOLCNSA-N 308.286 -0.107 0 1 DBAF CCC[C@@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C 2356645144 HFJIBPMXGQVSGX-DUOUEODTSA-N 320.338 -0.506 0 1 DBAF O=C(O)[C@@H]1NC[C@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]21 587556374 VENRRCCPQOTLTC-MATHAZKKSA-N 302.290 -0.177 0 1 DBAF COC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1 199226301 HEADQYBCEOAGNN-MELADBBJSA-N 320.345 -0.012 0 3 DBAF CCCc1cn([C@H]2[C@@H](O)[C@H](SC)O[C@H](CO)[C@@H]2O)nn1 28099485 BPLPAEXIUKSCIA-ZIQFBCGOSA-N 303.384 -0.426 0 1 DBAF CC1(C)O[C@H]2CC[C@@H]1C[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1857568377 JJKASVIWTBPVIC-GHDCGMFFSA-N 318.366 -0.851 0 1 DBAF O[C@@H]1[C@H](O)C=C[C@@]2(O)N3CC[C@@]12c1cc2c(cc1C3)OCO2 2356454322 ICMXHARUBOJYFS-MPESAESLSA-N 303.314 -0.147 0 1 DBAF O=C(O)C(=O)c1cn([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc12 2497095 DROMBPBQEIHPCA-RUZUBIRVSA-N 321.285 -0.480 0 1 DBAF CN1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccco3)[C@H]2O)CC1 2356876461 ZKUOBFQUDBZSAQ-LJIZCISZSA-N 323.393 -0.530 0 1 DBAF COC(=O)CN1NN=N/C1=C1\N=c2cc(C)c(C)cc2=NC1=O 199202674 DZVZEQUCRXLSKO-OUKQBFOZSA-N 314.305 -0.388 0 3 DBAF COC(=O)c1cc2nc(CNCCNCC(=O)O)[nH]c2cn1 587228369 BUFKUYHAIGDIFB-UHFFFAOYSA-N 307.310 -0.492 0 1 DBAF O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)C[C@@H]2c2cc3c(cc21)OCCO3 1857605821 YIRYQSNXMCXLCV-XAAVYOCOSA-N 307.302 -0.860 0 1 DBAF CC(=O)OCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1 13825349 CBCCXWBWQDCXLH-UHFFFAOYSA-N 313.378 -0.268 0 1 DBAF NS(=O)(=O)c1ccc(NC(=S)N[C@@H](CO)C(=O)O)cc1 13835654 FMHTWDQAFBPUBC-QMMMGPOBSA-N 319.364 -0.934 0 1 DBAF NS(=O)(=O)c1ccc(COC(=O)CNCC(=O)O)cc1 13472897 ZZGURGCFULMDNS-UHFFFAOYSA-N 302.308 -0.949 0 1 DBAF CCCc1cn([C@H]2[C@H](O)[C@H](CO)O[C@H](SC)[C@@H]2O)nn1 40526136 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OC[C@H]1O[C@H](OCC=Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356592574 CNNXMGXBAZQZDE-SEBNEYGDSA-N 312.318 -0.778 0 1 DBAF Cc1c([C@H](O)c2ccccc2)n(COCCO)c(=O)[nH]c1=O 6520579 OXQRGDXDFCTKTM-CYBMUJFWSA-N 306.318 -0.107 0 1 DBAF CCOC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OC(C)(C)C 27636233 RZUAOIZEKIUNEI-APPZFPTMSA-N 318.326 -0.822 0 1 DBAF C[C@@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(O)[C@@H]1O 205829153 WABLEHZGLQBDHH-AFVAKOHWSA-N 312.301 -0.457 0 1 DBAF O=C1C[C@](CO)([C@@H](O)[C@@H](O)CO)Oc2c1ccc1c2CCCC1 587534745 XYWHIINZMIVRGS-XIRDDKMYSA-N 322.357 -0.024 0 1 DBAF NS(=O)(=O)c1cccc(NC2=c3cc(F)ccc3=NC2=O)c1 653733734 AIOQJXVVPPNIFV-UHFFFAOYSA-N 319.317 -0.147 0 1 DBAF Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](OCC(N)=O)CO[C@@H]32)cc1 2356832901 JXBLJXXTSCAOTB-QHSBEEBCSA-N 320.345 -0.238 0 1 DBAF NC[C@@H]1O[C@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O 2356287417 IOVHJYIGIGEYPJ-QEJZJMRPSA-N 310.398 -0.511 0 1 DBAF COCCNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN)nn1 2356831643 JRHNNMOBUIGEIH-IACUBPJLSA-N 322.413 -0.790 0 1 DBAF CO[C@@H]1O[C@H](COC(C)=O)[C@@H](N(C)C(C)=O)[C@@H]1OC(C)=O 14962188 NHRBYEWBUCWIOW-FVCCEPFGSA-N 303.311 -0.301 0 1 DBAF biogenic NCCCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 28466990 NWAVNGXOWULXLQ-BNGPLYCXSA-N 313.354 -0.877 0 1 DBAF COC(=O)[C@@H]1CO[C@H](O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 40392500 MWYGUUCBPMDIGE-YISAIYGJSA-N 310.302 -0.471 0 1 DBAF Cc1cn([C@@H]2C=C[C@@H](P(=O)(O)O)O[C@@H]2C)c(=O)[nH]c1=O 40609197 YLISBXJWNDYXFM-IWSPIJDZSA-N 302.223 -0.135 0 1 DBAF COCC(=O)NC[C@@H]1OC[C@H](NCc2ccc(F)cc2)[C@H]1O 2356287224 FKSAHNBKWIYDDS-KCQAQPDRSA-N 312.341 -0.194 0 1 DBAF CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@H]1C(=O)O)C(=O)NCCCCN 13430901 DNBZVRJVJAAKNX-XWLWVQCSSA-N 315.370 -0.776 0 1 DBAF biogenic C#CC#CC=C=C[C@H](CCC(=O)O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 14512571 MRSUSMHOQKMYCF-UBCBZENXSA-N 322.313 -0.977 0 1 DBAF biogenic CCS(=O)(=O)c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1 586886502 AURXINFICRNEJK-GHMZBOCLSA-N 300.336 -0.257 0 1 DBAF CCNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1 1857644587 XQYCULFOOOPMCY-UHFFFAOYSA-N 320.357 -0.032 0 1 DBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3cnn(C)c3)[C@H]2O)c1 2356313569 JVKCPNMVTQQWSL-QMIVOQANSA-N 319.365 -0.259 0 1 DBAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCOCC1 2356489074 IVQNNBUAHNOOPB-KFWWJZLASA-N 311.426 -0.208 0 1 DBAF COC[C@H]1O[C@H](OC)[C@@H](OC)[C@H](O)[C@H]1O[C@@H](C)C(=O)OC 2356525717 ZSABLIYVRKXNLC-AXPDWWOBSA-N 308.327 -0.673 0 1 DBAF C[C@@H](O)[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 50027166 KAFKKRJQHOECGW-WQHBLYJGSA-N 305.334 -0.012 0 1 DBAF endogenous,in-vitro CSC[C@H]1N[C@H](Cc2c[nH]c3c(O)ncnc23)[C@@H](O)[C@H]1O 1772586757 WQYPXMQIKICDEI-VNOQCFOKSA-N 310.379 -0.369 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccccc1 17128021 GLRAEFXZTFJYRZ-XQQFMLRXSA-N 304.302 -0.156 0 1 DBAF CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(N)=O 26473792 JTWUDUZIJUUMNR-AVGNSLFASA-N 324.425 -0.254 0 1 DBAF O=c1ccn([C@@H]2CC[C@@H](COCP(=O)(O)O)O2)c(=O)[nH]1 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O[C@H]1[C@H](N2CCOCC2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccn1 2356812046 BHVNHXGTBVOMHG-CWVYHPPDSA-N 321.377 -0.643 0 1 DBAF CC1(C)S[C@@H]2[C@@H](NC(=O)CCCCO)C(=O)N2[C@@H]1C(=O)O 14851901 YGTMHBVLOQCNTK-IQJOONFLSA-N 316.379 -0.219 0 1 DBAF biogenic CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](N)[C@@H]1O 27077011 SDTSVIDVWTWQEF-SEBNEYGDSA-N 310.350 -0.887 0 1 DBAF CC(C)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998978 LILZBBGKOTULGC-HMMKDHSLSA-N 309.326 -0.742 0 1 DBAF COC(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2n1 586920777 XZDMCSHTRHUFQW-YFKPBYRVSA-N 300.211 -0.078 0 1 DBAF CCCn1c(=O)c(NC(=O)CN)c2n(c1=O)C[C@@H](C(C)C)N2 82212972 XHBDDCFFUHLDOJ-VIFPVBQESA-N 309.370 -0.233 0 1 DBAF CN1C[C@H]2COCCN2C2(C1)CN(C(=O)N1CCOCC1)C2 2356288316 AMMAWQAYBUASBF-ZDUSSCGKSA-N 310.398 -0.861 0 1 DBAF Nc1nc2c(nc(N3CCCCC3)n2COCCO)c(=O)[nH]1 3647059 SWTVTJOCSVHVDU-UHFFFAOYSA-N 308.342 -0.342 0 1 DBAF CNCCN1CCN(N(O)NOc2ccnc(Cl)n2)CC1 2356839660 LWUCKDVSDBCCLV-UHFFFAOYSA-N 317.781 -0.628 0 1 DBAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](OCCO)CCC[C@@H]3[C@H]12 3782853 LPQMMPNIUYDPOI-KZFLBEFCSA-N 311.334 -0.276 0 1 DBAF COc1ccc(CC(=O)O)cc1[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O 36242732 ROMLJBQDBWQZCX-HWTJLZRDSA-N 312.318 -0.135 0 1 DBAF Nc1ncc2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@H](=O)O)O3)c2n1 58632582 XHZLYOLDUZBSPU-XLPZGREQSA-N 315.226 -0.545 0 1 DBAF in-vitro CS[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]1O 40527385 DSWQBYQHKBAXDG-KSFQGOMNSA-N 313.375 -0.413 0 1 DBAF CNCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O 43063259 YEPVKXVZWITHHP-NEPJUHHUSA-N 305.334 -0.310 0 1 DBAF COc1cc(O)c2c(c1)[C@H](O)[C@@H]1[C@H](C[C@H](O)[C@@](C)(O)[C@@H]1O)C2=O 2356664237 NDGIDBHYSCKXJM-YWXFRYTJSA-N 324.329 -0.261 0 1 DBAF NNC(=O)Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O 2523248 HXCFNNFBPJOBSV-UHFFFAOYSA-N 317.284 -0.835 0 1 DBAF CO[C@]1(CNc2ccccc2C(=O)O)O[C@H](CO)[C@H](O)[C@H]1O 2356621261 UJQILLNBJRGQJE-GFQSEFKGSA-N 313.306 -0.748 0 1 DBAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(O)ncnc2[nH]1 586938538 KETKBSDEQGHISA-ZCFIWIBFSA-N 323.338 -0.169 0 1 DBAF COCCN1C(=N)NC(=N)NC12CCN(C(=O)C1CC1)CC2 1857759866 UWESBDUJKMMEIS-UHFFFAOYSA-N 308.386 -0.274 0 1 DBAF COCc1cn(C[C@@H]2C[C@H](NC(=O)C(C)C)[C@H](O)[C@H]2O)nn1 2356289913 DGRVARCFHLVGNB-BQUFFADESA-N 312.370 -0.693 0 1 DBAF Cc1ncc(COP(=O)(O)O)c(CNOCC(=O)O)c1O 2047479 QYKRUCBLHROXCK-UHFFFAOYSA-N 322.210 -0.189 0 1 DBAF in-vivo O=c1[nH]c(=O)n([C@H]2C[C@H](CO)C[C@@H]2O)cc1Br 17124475 VUXYQPXAGVWPHV-GEVIPFJHSA-N 305.128 -0.397 0 1 DBAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)c2c(N)ncnc21 28459337 YHGONMJQXOIGJS-YUTYNTIBSA-N 314.729 -0.332 0 1 DBAF C/C=C/[S@](=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 38329369 LMNDKWXDMBGGAL-ARLZRVFESA-N 306.340 -0.970 0 1 DBAF in-man OC[C@@H]1O[C@H](c2nsc3c(O)nc(=S)[nH]c23)[C@H](O)[C@H]1O 254073901 ANMZLGUZOQSFCR-ODTJMLGFSA-N 317.348 -0.392 0 1 DBAF COCCNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C 618012753 WZAFYIMCPPLIHA-COPLHBTASA-N 306.366 -0.043 0 1 DBAF Nc1nc(N)c2ncn(C[C@@H](CF)OCP(=O)(O)O)c2n1 5975243 GFVHBMMZFJJYDN-RXMQYKEDSA-N 320.221 -0.519 0 1 DBAF Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CSCCO)O1 96888418 KITOPFJHKCRUMX-DJLDLDEBSA-N 311.367 -0.218 0 1 DBAF O=C1C[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)Oc2c1ccc1c2CCCC1 587533182 OIGLFAZTCPADGZ-YHUYYLMFSA-N 322.357 -0.026 0 1 DBAF C/C=C/CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1SCC(=O)O 618016328 HRSLPDXHQUACAX-ZEJNUAJYSA-N 314.367 -0.555 0 1 DBAF Cc1cc(C)cc(S(=O)(=O)N[C@H](C(=O)O)[C@H](N)C(=O)O)c1 1772655585 QJQRXCHCBBAOEI-UWVGGRQHSA-N 316.335 -0.553 0 1 DBAF CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CCC(N)=O)c1 1857537098 KBAADVNKCAJYRI-ZDUSSCGKSA-N 305.382 -0.018 0 1 DBAF COCCOCC1(CNC(=O)c2cccnc2)C[C@@H](O)[C@H](O)C1 2356300251 FRBYUCVWUCUIHP-ZIAGYGMSSA-N 324.377 -0.024 0 1 DBAF COCCn1c(=O)c(C)nc2cnc(N3CCN(C)CC3)nc21 4238661 DNLAMMWTOFUYSL-UHFFFAOYSA-N 318.381 -0.107 0 1 DBAF CN(C)CCCO[C@@H]1[C@@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](O)CO 9214242 YXBQLONCIPUQKO-FPYNETTCSA-N 305.371 -0.447 0 1 DBAF in-vitro O=C(NC[C@H]1N[C@H](CO)[C@H](O)[C@H]1O)c1cccc2ccccc12 26005184 PTVOZHMLKATFRC-WCVJEAGWSA-N 316.357 -0.376 0 1 DBAF O=C(O)[C@@H]1C=CCN1C(=O)[C@H]1C=CCN1C(=O)[C@@H]1C=CCN1 254080636 WXLLNXVAJINDCK-TUAOUCFPSA-N 303.318 -0.867 0 1 DBAF Cc1cn([C@@H]2C[C@H](n3cncn3)[C@@H]([C@H](C)O)O2)c(=O)nc1O 299814868 UUKCXTBOFZZPRV-XWLWVQCSSA-N 307.310 -0.242 0 1 DBAF CC(C)C(=O)NCCNC[C@H](O)COc1ccccc1C(N)=O 27180603 MOOXNZCGNLVOCG-LBPRGKRZSA-N 323.393 -0.113 0 1 DBAF Cc1cn([C@@H]2C=C[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O 34294449 XLPGURCDSRIXFL-YUMQZZPRSA-N 304.195 -0.592 0 1 DBAF CN(Cc1ccccc1)Cc1cn(C[C@@H]2NC[C@@H](O)[C@H]2O)nn1 1857754539 RLHOHJUXDAJUOY-XHSDSOJGSA-N 317.393 -0.396 0 1 DBAF CC(C)COC(=O)N1CCN(c2nnc3nncn3n2)CC1 653827943 UXQLETCXHZRTRD-UHFFFAOYSA-N 306.330 -0.171 0 1 DBAF O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O 13397295 POOVYWIYTSHEES-FIZSHCHWSA-N 310.302 -0.957 0 1 DBAF endogenous,in-man CC(=O)O[C@@H]1CCN(C(=O)[C@H](N)C(C)C)[C@H]1[C@H](O)CC(=O)O 13437270 FWEBRAAMSRRJAN-WFFHOREQSA-N 316.354 -0.662 0 1 DBAF biogenic O=C(NC[C@@H]1OC[C@H](NC2CCOCC2)[C@H]1O)c1ccncc1 2356287785 PVZHTHHXIIKTCX-SOUVJXGZSA-N 321.377 -0.292 0 1 DBAF O=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21 2356608636 RRWGQAMZCVWION-RDGWLKQMSA-N 324.329 -0.479 0 1 DBAF CSC[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O 147787116 FYDCSHFQHOCTPU-LOKLDPHHSA-N 305.331 -0.853 0 1 DBAF CSC[C@H](CNCc1c[nH]c2c(=O)[nH]cnc12)[C@@H](O)CO 117611212 WFVWGCCKITWGOG-UWVGGRQHSA-N 312.395 -0.327 0 1 DBAF CN(C)[C@@H]1CO[C@@H](CNS(=O)(=O)c2ccccc2)[C@@H]1O 2356646812 PWMRGJLYVBTLQH-FRRDWIJNSA-N 300.380 -0.345 0 1 DBAF Cc1cn([C@H]2C[C@@H](O)[C@H](CSCCO)O2)c(=O)[nH]c1=O 40720155 FNGQBMRJRHJJLC-KXUCPTDWSA-N 302.352 -0.781 0 1 DBAF C[C@H]1CC[C@]2(O)[C@]3(C)COC(=O)[C@]3(O)[C@@H]3C[C@]12[C@H](O)C(=O)O3 238785242 BKIWFOHCRIPCJO-VNTQRYBPSA-N 312.318 -0.882 0 1 DBAF CCOC(=O)[C@]1(NC(=O)NCCNS(C)(=O)=O)CC1(C)C 299871410 YLMYGFRCUZWTIA-GFCCVEGCSA-N 321.399 -0.433 0 1 DBAF COC(=O)[C@@H](C)n1c(=O)c2c([nH]c3nc(C)cn32)n(C)c1=O 621431482 LWUGKLGLULLVHY-SSDOTTSWSA-N 305.294 -0.282 0 1 DBAF NCC[C@H](CN)NCc1ccc(CN[C@@H](CN)CCN)cc1 22930924 BFAMLUAYNATHFN-HZPDHXFCSA-N 308.474 -0.782 0 1 DBAF Nc1ncnc2c1ncn2C[C@@H]1CO[C@H](P(=O)(O)O)O1 27108467 GCEITKIEUTZCNK-ANLVUFKYSA-N 301.199 -0.715 0 1 DBAF NC(=O)C1(N2CC[C@@H](NC(=O)[C@@H]3CCCN3)C2=O)CCCCC1 29228818 PIFOENZSFKJMND-NWDGAFQWSA-N 322.409 -0.356 0 1 DBAF CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12 34239831 XZWUXKVIZOHFTC-LDYMZIIASA-N 314.319 -0.692 0 1 DBAF CC(C)(CCS(=O)(=O)C[C@H](O)[C@H](O)CO)N(Cl)Cl 96933024 IQNFVWDGRIVKOO-SFYZADRCSA-N 324.226 -0.106 0 1 DBAF O=C(OCC1=CCO[C@H]1N1C(=O)[C@H](O)C[C@@H]1O)c1ccc[nH]1 141162211 FNUUELXEOOURSN-NTZNESFSSA-N 308.290 -0.634 0 1 DBAF CN(C)S(=O)(=O)c1ccc(O)c(NC(=O)c2nnn[nH]2)c1 27633462 URLUUCPRFGDMRV-UHFFFAOYSA-N 312.311 -0.592 0 1 DBAF N[C@@H](CSSC[C@H](N)C(=O)NC1CC1)C(=O)NC1CC1 209675118 VCSCNLPKTZKDEV-UWVGGRQHSA-N 318.468 -0.420 0 1 DBAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)O2 587403037 DGYYPJIGHLFDHS-IYMWITQMSA-N 311.334 -0.624 0 1 DBAF O=S(=O)(N[C@@H]1C=C[C@H](O)[C@@H](CO)O1)c1ccc(O)cc1 1857564784 KAFRAVCUIRHYFC-TUAOUCFPSA-N 301.320 -0.695 0 1 DBAF O=C(N[C@@H]1[C@H](c2cncnc2)C[C@@H](O)[C@H]1O)c1ccccn1 2356285974 DPBNBHGBZTYYOC-IGHBBLSQSA-N 300.318 -0.121 0 1 DBAF CCN1C(=O)C2C(=O)N(CC)C(=S)N3CCN(C1=S)C23 100793222 ASEBKJOYOQUDOR-UHFFFAOYSA-N 312.420 -0.160 0 1 DBAF C=CCN1C(=O)[C@@H]2CN(C(=O)[C@@H]3CSC(=O)N3)CCN2C1=O 5434122 NGTRUTTXMAGVCM-IUCAKERBSA-N 324.362 -0.528 0 1 DBAF biogenic O=P(O)(O)OC[C@@H](O)[C@H](OCc1ccccc1)[C@@H](O)CO 40514482 NJQQIRIKJARUSN-QJPTWQEYSA-N 322.250 -0.605 0 1 DBAF OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc1ccc(F)cc1 98208228 WPBCEOLJVINCLL-NOOOWODRSA-N 316.354 -0.718 0 1 DBAF in-vitro CC(=O)NC[C@@H]1OC[C@@H](NCc2ccc(C(=O)O)cc2)[C@H]1O 2356288025 UJFQXPBEUPWMDI-HZSPNIEDSA-N 308.334 -0.261 0 1 DBAF C[C@@H]1CO[C@]2(C[C@@H]1O)O[C@@H]1C[C@H]3C[C@@H](OC3=O)[C@H]1[C@]2(O)CO 2356465594 ANSCSKGZFNZNCF-MUYKITINSA-N 314.334 -0.826 0 1 DBAF C[C@@H]1C2=C3O[C@H]1CC(=O)[C@]1(C)COC(=O)[C@]1(O)[C@@H](C2)OC3=O 2356523623 YQRWOHQUCSTDGH-VRZHMWBUSA-N 308.286 -0.142 0 1 DBAF CCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O 5837470 YWZAPMXAANPWLC-DCAQKATOSA-N 324.381 -0.974 0 1 DBAF O=C(c1ccccc1)N1CCN2C(=O)N(CCO)C(=O)[C@H]2C1 6137870 HKAJNPUGJWDHPM-GFCCVEGCSA-N 303.318 -0.233 0 1 DBAF biogenic CC[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CC=CC(=O)O1)OC(C)=O 13378740 HPWIMHXAXIWFNS-VSEIDBEKSA-N 302.323 -0.327 0 1 DBAF biogenic O=C(O)C(=O)CC(=O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O 13679371 FKWAAXBOAVWVMA-UHFFFAOYSA-N 316.269 -0.189 0 1 DBAF Nc1nc2c(ncn2CCCOCP(=O)(O)O)c(=O)[nH]1 28224526 WYMKPVYTVNNZNW-UHFFFAOYSA-N 303.215 -0.756 0 1 DBAF Cc1nonc1CN1CCN(C(=O)[C@H]2CC[C@H](C)NC2=O)CC1 618013545 WRWUWWPTZLPAOH-JQWIXIFHSA-N 321.381 -0.063 0 1 DBAF O=C(/C=C/c1ccccc1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O 14926970 POOVYWIYTSHEES-SRMDDWJCSA-N 310.302 -0.957 0 1 DBAF endogenous,in-man O=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)[C@@H](O)C2)cc1-c1cccs1 27433699 DSEVFBQWNHIYIC-LSJOCFKGSA-N 324.358 -0.052 0 1 DBAF Cc1cn([C@H]2C=C[C@H](OCP(=O)(O)O)CO2)c(=O)[nH]c1=O 28221152 YJCQHIQAHGRMDR-DTWKUNHWSA-N 318.222 -0.550 0 1 DBAF O=C1c2nc[nH]c2C(=O)N1CCN1C(=O)c2nc[nH]c2C1=O 1772650953 MLLLFJZRCMBANS-UHFFFAOYSA-N 300.234 -0.975 0 1 DBAF O=C1O[C@@H]2[C@H](OC1=Cc1ccc(O)cc1)O[C@H](CO)[C@H](O)[C@@H]2O 2356536872 SVRMKLADDRLSAP-HYFYGGESSA-N 324.285 -0.886 0 1 DBAF CSc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)O[C@@H]1O 1703355 PWMJKSRDVJZIRU-HRLVOOEZSA-N 314.323 -0.909 0 1 DBAF Cc1cn([C@@H]2C[C@H]3O[P@@](=O)(O)OC[C@@H]3O2)c(=O)[nH]c1=O 3875125 QSJFDOVQWZVUQG-CSMHCCOUSA-N 304.195 -0.352 0 1 DBAF in-vitro N=C(N)NCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC1=O 13413639 CAKBEMYCCHKGSU-VXGBXAGGSA-N 303.366 -0.524 0 1 DBAF biogenic O=C(NCC(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O 13556035 SMLKEXYPMGCAGS-UHFFFAOYSA-N 319.040 -0.356 0 1 DBAF O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@H]1c1ccc(C(=O)O)[nH]c1=O 14413436 CWXNEBSQRIECMV-BYULHYEWSA-N 310.262 -0.696 0 1 DBAF biogenic O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)C2)cc1Br 17124488 QHHYJBCNPLKREM-JKMUOGBPSA-N 305.128 -0.397 0 1 DBAF Cc1cn([C@H]2C[C@H](O)[C@@H](CN3CCCCC3)O2)c(=O)[nH]c1=O 40864131 GMOUOGHZJCSNOZ-YNEHKIRRSA-N 309.366 -0.021 0 1 DBAF in-vivo O=C1c2nccnc2C(=O)N1CCN1C(=O)c2nccnc2C1=O 1772627864 OBANBPOYKZUMGY-UHFFFAOYSA-N 324.256 -0.841 0 1 DBAF NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1 2356842163 MLKBLWNBZYWKHK-XUWVNRHRSA-N 307.394 -0.744 0 1 DBAF Cc1cn(CCCCOCOCP(=O)(O)O)c(=O)[nH]c1=O 13558082 SJSTVSIOQVGRNL-UHFFFAOYSA-N 322.254 -0.249 0 1 DBAF CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccccc2)[C@H]1O 253637256 DSWQBYQHKBAXDG-LARJDALCSA-N 313.375 -0.413 0 1 DBAF COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)ccc2ccc(=O)oc12 2356682608 YFWWPDXSQPDJRH-ADGXKJENSA-N 324.285 -0.381 0 1 DBAF CC(C)C(=O)N1C[C@H]2COCCN2C2(C1)CN(C1COC1)C2 2356318712 QAPKVBNVWOSXSI-ZDUSSCGKSA-N 309.410 -0.361 0 1 DBAF CC1=C[C@@]2(C)[C@H]3C(=O)NC(=O)[C@H]3[C@H]1[C@]1(C)[C@H]3C(=O)NC(=O)[C@H]3[C@H]21 169318156 SWBHCCZIVQZNKF-ALZUEQDKSA-N 314.341 -0.004 0 1 DBAF CC1=C2[C@H]3OC(=O)[C@]4(CC[C@@H]5O[C@@]5(C)C[C@]2(O)OC1=O)O[C@H]34 238751549 SZRZCMLKHDXJRR-CRDCJLIHSA-N 308.286 -0.047 0 1 DBAF CC(=O)N[C@H]1[C@@H](Oc2ccccc2C)O[C@H](CO)[C@H](O)[C@@H]1O 13151757 FIERZJTVSJNKHH-QMIVOQANSA-N 311.334 -0.682 0 1 DBAF Nc1ncnc2c1nnn2[C@@H]1C=C[C@@H](COS(N)(=O)=O)C1 17249523 LLTFYYUWFUKENP-RNFRBKRXSA-N 311.327 -0.859 0 1 DBAF O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3ccncc3)c(=O)c12 137079318 VKLRZJVXIIKIJT-UHFFFAOYSA-N 322.280 -0.227 0 1 DBAF C[C@]1(/C=C/c2nnco2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O 27195665 KAEPTPQWZGRRAW-LEIMAAAASA-N 313.291 -0.719 0 1 DBAF CN[C@@H](CSSC[C@H](NC)C(=O)N(C)C)C(=O)N(C)C 209678866 SDSLYXJEFINARJ-UWVGGRQHSA-N 322.500 -0.280 0 1 DBAF COc1ccc(CC(=O)O)cc1[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 253637161 ROMLJBQDBWQZCX-JRBZOGMQSA-N 312.318 -0.135 0 1 DBAF CN1C(=O)Nc2ccccc2[C@]12NC(=O)N(CC(=O)O)C2=O 13455861 ZULHEGWJUUZXPS-ZDUSSCGKSA-N 304.262 -0.047 0 1 DBAF Cc1cccc(C)c1C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15119464 QQHRYSLWMCEKRX-UHNMOKONSA-N 312.318 -0.740 0 1 DBAF endogenous,in-man CCCCC(=O)NC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1O 40747372 HOIUBYMUUDHVHK-GBIKHYSHSA-N 311.338 -0.509 0 1 DBAF CC1=C[C@@]2(C)[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@]1(C)[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]21 299804670 SWBHCCZIVQZNKF-KHOWRCOWSA-N 314.341 -0.004 0 1 DBAF Cn1ncc2c(NCCO)nc(NCCN3CCOCC3)nc21 1772640604 NJXBRPIOWMDCQQ-UHFFFAOYSA-N 321.385 -0.488 0 1 DBAF O=P(O)(O)C[C@@H](O)CCn1cnc2c(O)nc(O)nc21 1911577826 CUCQNJXGINBXRM-YFKPBYRVSA-N 304.199 -0.834 0 1 DBAF Nc1nc2c(ncn2CCCCOCP(=O)(O)O)c(=O)[nH]1 28227151 OAPSCEKADLGOBG-UHFFFAOYSA-N 317.242 -0.366 0 1 DBAF CN(C)S(=O)(=O)c1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1 586890399 NYMYQHCTEXACLW-WDEREUQCSA-N 315.351 -0.800 0 1 DBAF CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO)[C@H]1F 1911576333 NSDCEHRQFKNWGF-MNGNJOOVSA-N 311.317 -0.519 0 1 DBAF CN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(C3CCCCC3)C2)C1=O 2356291140 LTFUXXBEIYRRRW-CHWSQXEVSA-N 307.394 -0.193 0 1 DBAF CC(C)NC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN)nn1 2356852893 QUJVTTNJILDEPJ-IACUBPJLSA-N 306.414 -0.028 0 1 DBAF O=C(O)CCNC(=O)c1cccc(C(=O)NCCC(=O)O)n1 29128863 GWWYNOHBLJWRMV-UHFFFAOYSA-N 309.278 -0.509 0 1 DBAF COc1nc(=O)n(COC(CO)CO)cc1Br 35011642 IANBAEKYLOFYRT-UHFFFAOYSA-N 309.116 -0.658 0 1 DBAF CCc1cn(C[C@@H](NC(=O)C2CCC2)C(=O)O)c(=O)nc1O 2356286045 MBQKKOZXJSOKNT-SNVBAGLBSA-N 309.322 -0.119 0 1 DBAF COC(=O)[C@@H](Cc1ccccc1O)NC(=O)[C@@H](N)CC(=O)O 27420232 VHVPWCHGEFXBPQ-VHSXEESVSA-N 310.306 -0.606 0 1 DBAF NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)c1ccccc1 29484759 OHRIFHPVTUDFDC-AAEUAGOBSA-N 304.350 -0.803 0 1 DBAF OC[C@H]1O[C@H](n2cnc3c(NCC4CC4)ncnc32)[C@H](O)[C@@H]1O 48999614 LLDGSWFLUWHPQB-PYUPQCDSSA-N 321.337 -0.740 0 1 DBAF O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O 2356537873 JNIXQHKYOAFJGT-DGMCESFYSA-N 321.285 -0.494 0 1 DBAF C[C@H](O)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)C(C)(C)O 15217024 QRVKSRGLONTBPX-ASHKBJFXSA-N 301.383 -0.103 0 1 DBAF biogenic Nc1nc2c(ncn2C[C@@H](CF)OCP(=O)(O)O)c(=O)[nH]1 26660187 KZUGHQWNFSZLLP-RXMQYKEDSA-N 321.205 -0.808 0 1 DBAF C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c(=O)[nH]c1=O 33815813 WBRQPTDROSAXCP-WOPPDYDQSA-N 321.127 -0.814 0 1 DBAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)O2 587392176 XSSGPYIINZWZGL-CABNGKKXSA-N 310.350 -0.657 0 1 DBAF CC(C)NC(=O)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CN)nn1 2356852892 QUJVTTNJILDEPJ-FPMFFAJLSA-N 306.414 -0.028 0 1 DBAF Cn1c(=O)c2c(n(C)c1=O)[n+](C)cn2CC(=O)c1ccccc1 5127516 VSPHAYUSCSLIPU-UHFFFAOYSA-N 313.337 -0.254 0 1 DBAF NC(=O)[C@@H]1CCCN1C(=O)CCNS(=O)(=O)C(F)(F)F 13648277 LJDPQTYHIGMWCV-LURJTMIESA-N 317.289 -0.708 0 1 DBAF CN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccn3)C2)C1=O 2356411654 VZXIKXBWAXBLCG-CHWSQXEVSA-N 316.361 -0.930 0 1 DBAF C[C@@H]1C[C@H]2OC(=O)C[C@@]13C[C@H](O)[C@](C)(O)[C@](C)(CO)[C@]23O 2356485838 UWEXQYMEOHSCLX-CEHXJVIFSA-N 300.351 -0.427 0 1 DBAF CCCNc1ncnc2c1cnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 40786210 XUMLTIJAOXDPSU-WTBMIXGQSA-N 309.326 -0.740 0 1 DBAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(O)nc(N)nc3[nH]2)o1 586931275 POQCXKAUSILDNZ-UHFFFAOYSA-N 324.322 0.151 0 1 DBAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c[nH]c(=N)[nH]c-2n1 586938958 LYMUZDHVYKFSIZ-LURJTMIESA-N 322.354 -0.510 0 1 DBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2nccn2C)[C@@H]1O 2356311580 DSRQDBGGQCXFBO-BFYSQQLMSA-N 319.365 -0.259 0 1 DBAF C[C@@H]1N=c2c(O)c3c4c5c2[C@@H](CCN5[C@H](C(=O)O)CC=4C=N3)N1 2356469992 KJCDJSBKHGBMGO-ZQARSLAVSA-N 312.329 -0.064 0 1 DBAF CCCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 29347180 WWILBNYUNBTULQ-DTITTZBUSA-N 309.326 -0.740 0 1 DBAF CSc1nc2sncc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 32139447 DLBRRSUNJFUPDX-JXOAFFINSA-N 303.365 -0.174 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)[C@H](O)C2)cc1C(F)(F)F 40496279 LVGLDFXDHXCWBE-ARDNSNSESA-N 310.228 -0.761 0 1 DBAF CC1=CC(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1 2356378676 SPLHUKKVCRLTNG-IKKURHKOSA-N 302.367 -0.062 0 1 DBAF CC[C@@H](CC(=O)O)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O 14944924 KYFVIKVFRPMLPH-MEWQQHAOSA-N 314.338 -0.128 0 1 DBAF C[C@]1(O)C[C@@H](O)C2=C(CO)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2 34875044 DFVXZXVMGOXJCF-SQGVOURDSA-N 312.318 -0.511 0 1 DBAF CS(=O)(=O)c1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1 586893558 VITZBVWILAOZAT-RKDXNWHRSA-N 300.292 -0.555 0 1 DBAF Nc1nc2c(ncn2C[C@H]2CC[C@H](P(=O)(O)O)O2)c(=O)[nH]1 1903564 WMVVWDCCZZNNEX-RITPCOANSA-N 315.226 -0.615 0 1 DBAF Cc1c([C@@H](O)c2ccccc2)n(COCCO)c(=O)[nH]c1=O 6520581 OXQRGDXDFCTKTM-ZDUSSCGKSA-N 306.318 -0.107 0 1 DBAF COCCOCC1(CNC(=O)c2ccno2)C[C@@H](O)[C@H](O)C1 2356316336 XNSYGDYPBZVWJL-GHMZBOCLSA-N 314.338 -0.431 0 1 DBAF C[C@]12Oc3cc(CO)cc(O)c3C(=O)[C@]1(O)[C@@H](O)CC[C@H]2O 2356498346 SCOQIJBVVKZZHE-BAESOJJISA-N 310.302 -0.535 0 1 DBAF CO[C@]12C[C@@H]3O[C@](C)([C@H]1O)[C@@]1(O2)[C@H](C)O[C@@H](O)C[C@@]31OC 142844753 IKYAAPKEBRREBQ-BFAGSNKISA-N 302.323 -0.467 0 1 DBAF OC[C@@]12C[C@@H]1[C@H](Oc1cc(F)cc(F)c1)[C@H](O)[C@@H](O)[C@H]2O 584905418 OELVGHAKNLUBRS-HUXGKSLCSA-N 302.273 -0.193 0 1 DBAF in-vitro O=C(O)CNCCNCc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587228915 JRFOQADDKVYTMJ-UHFFFAOYSA-N 319.321 -0.342 0 1 DBAF CC(C)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356711938 GZAXYCJWKGFERI-QKGCVVFFSA-N 314.334 -0.306 0 1 DBAF CCC(=O)OC[C@H](CO)OCn1cnc2c(F)nc(N)nc21 5964784 VWHTVCQLYHRRAN-ZETCQYMHSA-N 313.289 -0.164 0 1 DBAF CC1=C2[C@H]3OC(=O)[C@]4(CC[C@@H]5O[C@@]5(C)C[C@@]2(O)OC1=O)O[C@H]34 238765637 SZRZCMLKHDXJRR-QSADMQIMSA-N 308.286 -0.047 0 1 DBAF CC(C)=CC/C=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257385831 BHPXBBXWEPCSOK-CCIHRWDRSA-N 316.350 -0.368 0 1 DBAF endogenous,in-man Cc1ccc(C)c(C(=O)N[C@@H]2CO[C@H](O)[C@@H](O)[C@]2(C)O)c1O 2356715983 YYBCSCMQEFMEBB-QBXIECCESA-N 311.334 -0.432 0 1 DBAF CC(C)(C)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 29390211 HGKSSLGEJDMUEJ-ZLGIUQBVSA-N 323.353 -0.352 0 1 DBAF NCC(=O)Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1 299831111 XWFCPWZLSHMCNZ-NSHDSACASA-N 309.322 -0.445 0 1 DBAF O=C(NCCO)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1 473132425 SGLYJRLZKGVCPE-UHFFFAOYSA-N 315.094 -0.791 0 1 DBAF COc1cc(O)ccc1O[C@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O 2356688347 WLTVDTCVPMASGT-QMVSFRDZSA-N 316.306 -0.766 0 1 DBAF Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(C)c1O 2356383044 WYXNFXXHLDJBRR-RMTQGBGSSA-N 300.307 -0.812 0 1 DBAF O=C(NC[C@@H]1OC[C@H](NC2COC2)[C@@H]1O)c1ccc(F)cc1 2356638263 XMSZYHSAQPBRBR-IHRRRGAJSA-N 310.325 -0.328 0 1 DBAF CC(C)(O)[C@@]1(O)[C@H]2OC(=O)[C@@H]1[C@H]1CC[C@@H](CO)[C@]1(C)[C@H]2O 2356838421 LZSJGUSKOVWKNL-GDGYGJQUSA-N 300.351 -0.571 0 1 DBAF COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]1O 238748655 WLTVDTCVPMASGT-DHGKCCLASA-N 316.306 -0.766 0 1 DBAF C[C@@H]1C[C@H](O)[C@@]2(O)C(=O)c3c(O)cccc3O[C@]2(CO)C1=O 2356849714 PLWNAXFDDOETNB-KJHVKZQZSA-N 308.286 -0.601 0 1 DBAF Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)C2)c(=O)[nH]c1=O 28864426 ZRZNWXVGKBVXCO-VGMNWLOBSA-N 320.238 -0.734 0 1 DBAF C[C@H](O)[C@@H](O)C=CC(=O)O[C@H](C)CC[C@H](O)C=CC(=O)O 2356628841 IBCGSBLAZKITEU-RHYQMDGZSA-N 302.323 -0.002 0 1 DBAF Cn1c2c(c(=O)n(C)c1=O)CN(CCCN1CCCC1=O)CN2 20320212 AVIWFMGPBOQCDH-UHFFFAOYSA-N 321.381 -0.719 0 1 DBAF O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)C[C@@H]1O 33422238 OQIJGDJDESHELC-DJLDLDEBSA-N 316.210 -0.416 0 1 DBAF in-vitro CC(C)Oc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 205570908 YWRIQNCIIRTRND-QYVSTXNMSA-N 310.310 -0.775 0 1 DBAF Cc1cn([C@@H]2CC[C@H](OC(C(=O)O)C(=O)O)C2)c(O)nc1=O 263620688 LBUPGXBDONMGHG-SFYZADRCSA-N 312.278 -0.095 0 1 DBAF in-vitro COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1 299861676 LUVNLXIAOJRTPZ-JTQLQIEISA-N 322.369 -0.416 0 1 DBAF COC[C@H]1O[C@H](OC)[C@@H](OC)[C@H](O)[C@H]1O[C@H](C)C(=O)OC 2356525718 ZSABLIYVRKXNLC-BNOQRQDOSA-N 308.327 -0.673 0 1 DBAF COc1cccc(/C=C/C(=O)O[C@H]2C[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)c1 96911345 LWJJITPVVOLBEV-LRCHXUTISA-N 324.329 -0.533 0 1 DBAF Cn1nccc1CS(=O)(=O)Cc1nc2c(N)ncnc2[nH]1 586923528 OVUONURDDFGQKF-UHFFFAOYSA-N 307.339 -0.216 0 1 DBAF CCc1cc(CC)n([C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2C)n1 618013561 RCYOPRNBPFZRGB-NTZNESFSSA-N 306.370 -0.125 0 1 DBAF Cn1c(=O)c2c(nc3n2CCN3C2CCC(O)CC2)n(C)c1=O 95578836 SUGFMEFUDZKJDP-UHFFFAOYSA-N 319.365 -0.443 0 1 DBAF CC(C)[C@@](O)(C(=O)OC[C@@H]1CCN2CC[C@H](O)[C@@H]12)[C@H](C)O 238765060 NMPPLGMVCCNRTJ-BAYHKCFCSA-N 301.383 -0.247 0 1 DBAF O=C(N[C@H](Cn1ccc(O)nc1=O)C(=O)O)c1ccccc1 2356286325 JPXKKBFQAFUYBH-SNVBAGLBSA-N 303.274 -0.168 0 1 DBAF CNc1ncnc2c1ncn2[C@H]1CN(CCOC)C[C@@H](CO)O1 61905076 JFZSDDXJVZNLCN-WDEREUQCSA-N 322.369 -0.294 0 3 DBAF CCCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO 5781664 GRNXEUAKNOKWFO-IVZWLZJFSA-N 316.285 -0.333 0 1 DBAF CS(=O)(=O)N[C@H]1C[C@H]2C(=O)Nc3ccccc3C(=O)N2C1 8299367 LIRQMKZNZAUGKF-KWQFWETISA-N 309.347 -0.229 0 1 DBAF biogenic CO[C@H]1N([C@H]2C[C@@H](F)[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl 17214501 SHSXDBAUEKBHQZ-AMFMTJJISA-N 310.709 -0.046 0 1 DBAF CC(=O)OCC(=Cc1c(C)c(=O)[nH]c(=O)n1C)COC(C)=O 72124616 MBAGMUMZWIGJDV-UHFFFAOYSA-N 310.306 -0.108 0 1 DBAF O=c1[nH]cnc2c(CCNCCCP(=O)(O)O)c[nH]c12 96282364 ORIRIVQHHZAVTO-UHFFFAOYSA-N 300.255 -0.049 0 1 DBAF COC(=O)C1=CO[C@H]2O[C@@H]3[C@@H]([C@@H](C)O)C(=O)O[C@@]34C=C[C@@H]1[C@@H]24 1556417 RMYLCIMGXGYTTK-LQGMESSBSA-N 308.286 -0.107 0 1 DBAF CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]2C1 14766033 VUDXUIMGYZQRKK-PMVVWTBXSA-N 314.363 -0.237 0 1 DBAF in-vitro CCOC(=O)/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C 49068018 SWYZTJLCQNKNNL-UCUJLANTSA-N 314.338 -0.192 0 1 DBAF OC[C@H]1O[C@@H](Oc2ccc(O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 95912168 LTGVASJLENYPRP-IBEHDNSVSA-N 322.313 -0.276 0 1 DBAF biogenic,in-vitro CO[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)[C@]1(O)[C@H](C)O[C@H](O)C[C@]21OC 2356422749 VOXRJYWWINZCOZ-LTCJZGQZSA-N 304.339 -0.833 0 1 DBAF Nc1ncc2ncn(CC[C@H](CO)COP(=O)(O)O)c2n1 29462490 XNTUFRBHKUXOBA-SSDOTTSWSA-N 317.242 -0.484 0 1 DBAF CNS(=O)(=O)N1CCC(c2nc3c(O)ncnc3[nH]2)CC1 586955308 FYHHOOWVLHTUFV-UHFFFAOYSA-N 312.355 -0.298 0 1 DBAF COc1cc2c3c(c1)O[C@H](C[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](C2)C3=O 587452685 GLHDXUZOZZVIKO-YZELDIBWSA-N 324.329 -0.724 0 1 DBAF COC[C@@H]1C[C@H](NS(=O)(=O)c2c(C)noc2C)[C@H](O)[C@@H]1O 2356425567 OIUYYPNCYNVLAS-MMWGEVLESA-N 320.367 -0.674 0 1 DBAF C[C@@H]1C2=C3O[C@H]1CC(=O)[C@]1(C)COC(=O)[C@@]1(O)[C@@H](C2)OC3=O 2356523621 YQRWOHQUCSTDGH-QBRXZSMWSA-N 308.286 -0.142 0 1 DBAF Nc1nc(N)c2ncn(C[C@@H]3CC[C@H](P(=O)(O)O)O3)c2n1 27109298 GUODURSWQDQDCK-WDSKDSINSA-N 314.242 -0.327 0 1 DBAF CC(C)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O 72135131 NPEJGWJMESQVKE-DTHBNOIPSA-N 302.302 -0.676 0 1 DBAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c[nH]c(=N)[nH]c-2n1 587202008 ADPVAMXCLHUJFO-ZETCQYMHSA-N 305.342 -0.204 0 1 DBAF CO[C@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2356389107 HOQOISZNONCBAK-MOWSAHLDSA-N 314.290 -0.997 0 1 DBAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C 95881844 MRYDESPSWZCGBB-HKCMKHECSA-N 305.378 -0.032 0 1 DBAF CCC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NC)CC[C@H]21 95886732 SPWLKPAEINKAPM-LPWJVIDDSA-N 314.382 -0.332 0 1 DBAF N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O 98209592 TULSZOYZXKMPMM-VEGXAWMVSA-N 303.742 -0.377 0 1 DBAF in-vitro O=C(O)c1nc(CN=c2[nH]cnc3ncccc23)nc(O)c1O 1857641499 JZVHYXFPJGPIAL-UHFFFAOYSA-N 314.261 -0.042 0 1 DBAF COC(=O)CSC[C@@H](C(=O)OC)N1C(=O)C[C@H](C)C1=O 2356323498 BUXVSVOUZGWQRH-YUMQZZPRSA-N 303.336 -0.171 0 1 DBAF Oc1nc2c(c3cc4c(c(O)c13)OCO4)[C@H](O)[C@H](O)[C@@H](O)C2 2356449716 VSEJCXBFXFEXPW-FZYJTZEISA-N 307.258 -0.314 0 1 DBAF CC(C)N(C)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 89469804 CULLPUHNUGPVEB-CYFJXOGMSA-N 322.369 -0.632 0 1 DBAF COCCOCC1(CNC2CCN(C)CC2)C[C@H](O)[C@@H](O)C1 2356300176 CLWLRTVVRNRYLX-GJZGRUSLSA-N 316.442 -0.165 0 1 DBAF CO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H](O)[C@H](O)[C@@H]1O 96174753 ISPPIGSTMGYXLK-NIFZNCRKSA-N 321.333 -0.601 0 1 DBAF Cn1nccc1CS(=O)(=O)Cc1nc2c(O)ncnc2[nH]1 586922951 FJSCHECTUQZROZ-UHFFFAOYSA-N 308.323 -0.093 0 1 DBAF Nc1c(OS(=O)(=O)O)cccc1C(=O)C[C@H](N)C(=O)O 14486262 JDIZZZBSRAWIHO-LURJTMIESA-N 304.280 -0.565 0 1 DBAF biogenic C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@@H](NCc2nnnn2C(C)(C)C)O1 40585151 YMBKVRFGNKPOPI-DNIRFERGSA-N 312.418 -0.056 0 1 DBAF N[C@@H](CO)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O 49070832 ZMUHCJSCFGYFOQ-GWCFXTLKSA-N 303.318 -0.175 0 1 DBAF CC(C)[C@](O)(C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12)[C@@H](C)O 14587586 NMPPLGMVCCNRTJ-WPLOAARJSA-N 301.383 -0.247 0 1 DBAF CO[C@H](C)c1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27874525 XGAGIGUIMXOZKY-PEBGCTIMSA-N 302.352 -0.399 0 1 DBAF COc1ccc(Cn2nnc3c(C(N)=O)ncn3c2=O)cc1 34401546 RIZHOUDTVGNAHP-UHFFFAOYSA-N 300.278 -0.558 0 1 DBAF C[C@H]1COC(=O)[C@@H](C)NC(=O)[C@@H](C)COC(=O)[C@H](C)NC1=O 169362663 CXCPGYBADNWGDL-AATLWQCWSA-N 314.338 -0.632 0 1 DBAF COc1cc2c3c(c1)O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)[C@@H](C2)C3=O 587455504 NWGFWHVSEHNSCD-FJKYKYOZSA-N 324.329 -0.725 0 1 DBAF Cc1cn([C@@H]2C[C@H](OCP(=O)(O)O)C[C@H]2O)c(=O)nc1O 1857769191 SXCYUTVOMAPBJX-DJLDLDEBSA-N 320.238 -0.526 0 1 DBAF COCc1cn(C[C@@H]2C[C@H](NC(=O)C(C)C)[C@@H](O)[C@@H]2O)nn1 2356289914 DGRVARCFHLVGNB-FTYKPCCVSA-N 312.370 -0.693 0 1 DBAF Nc1ccn([C@H]2CC=C(P(=O)(O)O)O[C@H]2CO)c(=O)n1 3626374 OWYZJZKANJSZJL-BQBZGAKWSA-N 303.211 -0.833 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1Oc1ccccc1 5378061 KVVHKGWRRCMZOE-DRZSPHRISA-N 320.301 -0.030 0 1 DBAF CSCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 29056832 QZKQDEQJFAOZLU-UGKPPGOTSA-N 312.351 -0.699 0 1 DBAF Nc1ccn([C@@H]2CC[C@H](P(=O)(O)O)O[C@H]2CO)c(=O)n1 253673436 RARQORCIBUPPDO-FJXKBIBVSA-N 305.227 -0.958 0 1 DBAF COC[C@@H]1C[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](O)[C@@H]1O 2356311633 IFVDGFINYFVOOG-KNDHEWATSA-N 319.354 -0.139 0 1 DBAF OC[C@@H](O)[C@@H](O)[C@H](O)c1c[nH]c(-c2cc(C(F)(F)F)on2)n1 72105988 VLUYWYJBKIKSRW-FTLITQJKSA-N 323.227 -0.169 0 1 DBAF O=C(O)C(=O)c1cn([C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c2ccccc12 299875894 DROMBPBQEIHPCA-DOERSZECSA-N 321.285 -0.480 0 1 DBAF O[C@@H]1[C@H](NCc2cncnc2)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1 2356320651 XYBOFNQOIXWEJQ-RGDJUOJXSA-N 303.322 -0.511 0 1 DBAF COC(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2c1OC 586894128 XVVHWHRCKHHZSJ-IUCAKERBSA-N 310.262 -0.163 0 1 DBAF CO[C@H](C)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 49031624 ZTVXTIFPOANESN-RYDHXWIVSA-N 324.337 -0.668 0 1 DBAF CC[C@H](C(=O)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1 1772641673 HKHAAGCWKAKGFT-AHDPXTMNSA-N 308.378 -0.649 0 1 DBAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(F)Cl 1857570560 PJPXBLFQPDOAHW-KXGJBYOTSA-N 303.681 -0.436 0 1 DBAF C[C@@H](NC(=O)Cn1c(=O)c2ccccc2n(C)c1=O)C(=O)O 1857630612 YVYXOIOVTLYVII-MRVPVSSYSA-N 305.290 -0.711 0 1 DBAF NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@H]1O 2356304824 CWETYUJZRVDCKQ-MUGBGTHKSA-N 307.350 -0.668 0 1 DBAF COc1ccc(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356487620 GRBSGJQPRONUPW-BJJPWKGXSA-N 300.307 -0.988 0 1 DBAF Nc1nc(Cl)nc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c12 169319406 PLOQIWCFMRBZPQ-DXTOWSMRSA-N 303.681 -0.349 0 1 DBAF CC(C)[C@](O)(C(=O)O[C@H]1CCN2CC[C@@H](CO)[C@@H]12)[C@@H](C)O 58482429 VHBFIBCAIUIJQC-HYFYGGESSA-N 301.383 -0.247 0 1 DBAF N[C@@H](Cc1ccccc1)C(=O)NCC[C@H](O)P(=O)(O)O 66073897 QNGGSZDWQQDICZ-WDEREUQCSA-N 302.267 -0.441 0 1 DBAF Nc1ccn([C@H]2CC[C@H](P(=O)(O)O)O[C@@H]2CO)c(=O)n1 28762981 RARQORCIBUPPDO-OOZYFLPDSA-N 305.227 -0.958 0 1 DBAF Cc1nc(C(=O)[C@@H]2CCCN2C(=O)CNC(C)(C)CO)no1 28823295 CMZSPRCDLFLVMB-JTQLQIEISA-N 310.354 -0.088 0 1 DBAF COc1ccc(CC(=O)O)cc1[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O 36242738 ROMLJBQDBWQZCX-DOOYNGMASA-N 312.318 -0.135 0 1 DBAF COC(=O)[C@H]1CO[C@@H](O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 238731122 MWYGUUCBPMDIGE-WMGACNMBSA-N 310.302 -0.471 0 1 DBAF CC[C@](C)(OC(C)=O)C(=O)OCC1=CCN2CC[C@@H](O)[C@]12O 2356787734 VOLMDHDMCXILKM-VHDGCEQUSA-N 313.350 -0.043 0 1 DBAF NC(=O)c1csc([C@@H]2O[C@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)n1 1584416 QBHWWMZXXHSMPP-BDVNFPICSA-N 322.235 -0.441 0 1 DBAF C[C@@H]1CCN(C(=O)[C@@H]2CCCN2)[C@@H]1C(=O)N1CCC[C@H]1C(N)=O 26403017 ZIUCHDQYFVQNMN-VOAKCMCISA-N 322.409 -0.548 0 1 DBAF Nc1ncnc2c1ncn2C[C@H]1CO[C@H](P(=O)(O)O)O1 27108470 GCEITKIEUTZCNK-CDUCUWFYSA-N 301.199 -0.715 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1-c1ccns1 27524776 VGJLSYLVGXYTJJ-OYNCUSHFSA-N 311.319 -0.699 0 1 DBAF COCCc1cn([C@H]2C[C@@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 27884945 CXABUDHJCQJYBR-KXUCPTDWSA-N 302.352 -0.917 0 1 DBAF CSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F 38482292 SLPSXWQJKHAIQV-QYYRPYCUSA-N 315.330 -0.281 0 1 DBAF CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccccn1 169351281 XJHIPDFSDGRRQL-AWEZNQCLSA-N 323.393 -0.374 0 1 DBAF O=C1CN2C(=NN1)COc1ccc(NC(=O)C3CNC3)cc12 299819595 ASHFYOXZMVRNTM-UHFFFAOYSA-N 301.306 -0.513 0 1 DBAF CCCCC[C@@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 12153261 PDTNYXYWXDHHEM-FDFVQJQPSA-N 308.371 -0.866 0 1 DBAF endogenous,in-man O=C(/C=C/c1ccccc1)O[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O 13397286 POOVYWIYTSHEES-NVOFTKCESA-N 310.302 -0.957 0 1 DBAF in-man C=C=C1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12 29317483 ZLYQUOKXGNQRIC-LLVKDONJSA-N 313.287 -0.804 0 1 DBAF CN1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1 95881828 INXWNUBULGNKSP-DDUYRFODSA-N 317.389 -0.032 0 1 DBAF O=P(O)(O)OC[C@H](CO)NCc1c[nH]c2c(O)ncnc12 96917765 OICBWUCRIUYBNO-ZETCQYMHSA-N 318.226 -0.777 0 1 DBAF O=C(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1c[nH]c2ccccc12 2356784453 OQZPHKHJQADXAS-GEJOOGBSSA-N 323.301 -0.875 0 1 DBAF CC(C)[C@@H]1Cn2c(c(NC(=O)CN)c(=O)n(C(C)C)c2=O)N1 82206803 UIWHIPBTUJENQJ-VIFPVBQESA-N 309.370 -0.062 0 1 DBAF NS(=O)(=O)c1ccc(NC(=S)N[C@H](CO)C(=O)O)cc1 27552357 FMHTWDQAFBPUBC-MRVPVSSYSA-N 319.364 -0.934 0 1 DBAF O=C(O)C[C@@H](NC(=O)C[C@@]1(O)C(=O)Nc2ccccc21)C(=O)O 59064569 QMZGZQXNSUNJEY-OTYXRUKQSA-N 322.273 -0.740 0 1 DBAF in-vitro Cc1ccc2c(c1)[n+]([O-])c(NCCN1CCOCC1)n[n+]2[O-] 101104587 OCRHXIGZANJPKP-UHFFFAOYSA-N 305.338 -0.446 0 1 DBAF N=C(N)/C=C/NC(=O)c1cc(NC(=O)[C@H]2CCC(=N)N2)c[nH]1 238746956 LQPIARFCQJVRNW-MPJRPATESA-N 303.326 -0.138 0 1 DBAF CCCCC[C@@H](O)CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257510415 PDTNYXYWXDHHEM-XNJGVTPASA-N 308.371 -0.866 0 1 DBAF endogenous,in-man Cc1ccc2c(c1)n(O)c(NCCN1CCOCC1)n[n+]2=O 377799891 YCETXMFPBRACFB-UHFFFAOYSA-N 306.346 0.241 0 1 DBAF O[C@@H]1C[C@H](O)[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@H]3C1)OCO5 2356786342 ZZJABKMPTOPUEL-MPTSBPTFSA-N 305.330 -0.273 0 1 DBAF COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H]1C=C[C@]21C=C([C@@H](C)O)C(=O)O1 14660440 OUOSHWYSMWEYBM-WBWBBVIVSA-N 308.286 -0.203 0 1 DBAF biogenic Nc1ncc2ncn(CC[C@@H](CO)COP(=O)(O)O)c2n1 29462487 XNTUFRBHKUXOBA-ZETCQYMHSA-N 317.242 -0.484 0 1 DBAF 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O=C(C=Cc1ccccc1)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O 2356504036 CFFMLEQRNNOHLH-MYBUGEPTSA-N 310.302 -0.957 0 1 DBAF CSC[C@@H]1O[C@H](n2c(O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O 2356807396 WHXDRTFRYCGUMK-WDHZHIADSA-N 313.339 -0.904 0 1 DBAF COc1cc([C@@H]([C@@H](O)CO)S(=O)(=O)O)cc(OC)c1O 2356811746 BFZYBCQQNHPKDI-CPCISQLKSA-N 308.308 -0.309 0 1 DBAF CC(=O)O[C@H]1[C@@H](Oc2ccc(O)cc2)O[C@H](CO)[C@H](O)[C@H]1O 14855568 QLDACILJKOVPDG-ITGHMWBKSA-N 314.290 -0.858 0 1 DBAF endogenous,in-man CCOC(=O)Cc1cc(=O)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]1 138677887 DPDOTXQSESNXRN-UHFFFAOYSA-N 322.321 -0.802 0 1 DBAF N[C@@H](CCC(=O)Nc1cccc(S(=O)(=O)O)n1)C(=O)O 149291161 NLLUEKMGYRJTKD-LURJTMIESA-N 303.296 -0.541 0 1 DBAF COC(=O)c1cc2[nH]c([C@H](O)[C@@H](O)C(=O)O)nc2cc1OC 586886263 FEJCAINLAVHSNF-NXEZZACHSA-N 310.262 -0.163 0 1 DBAF CCS(=O)(=O)c1ccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2c1 586889670 MJILVKXYDWBLTB-VHSXEESVSA-N 314.319 -0.165 0 1 DBAF C[C@]12/C=C3/OC(=O)C(CO)=C3[C@@H](O)C[C@@](C)(O)[C@](O)(CC1)O2 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CC(=O)O[C@H]1[C@H](OC(C)=O)C[C@]2(OC(C)=O)C[C@H]1OC2=O 105361814 MPLSNFXRNHWLOA-DCQANWLSSA-N 300.263 -0.129 0 3 DBAF NC(=O)OC[C@H]1c2c(O)cc(C=O)cc2N2C[C@H]3N[C@H]3[C@]1(O)O2 31417505 XVPSPMLUMQEEIU-PWLJWKHCSA-N 321.289 -0.822 0 1 DBAF in-vitro OC[C@H]1O[C@@H](c2noc(-c3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O 35063738 VUSZIQZHWCVUIE-RMPHRYRLSA-N 308.290 -0.749 0 1 DBAF C/C=C/[S@@](=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 38329368 LMNDKWXDMBGGAL-RVUQZNDRSA-N 306.340 -0.970 0 1 DBAF endogenous,in-man OC[C@H]1O[C@H](SCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 66124147 ZNAMMSOYKPMPGC-PEBLQZBPSA-N 300.376 -0.238 0 1 DBAF C[C@@H]1CC(=O)N[C@@H]2CC[C@H](S(=O)(=O)N3CCNCC3)C[C@@H]12 618011906 PYHHJZXMUZBFGP-MROQNXINSA-N 315.439 -0.085 0 1 DBAF CC(C=C[C@]1(O)[C@@]2(C)C[C@@H](O)[C@@H](O)[C@@]1(C)C(=O)O2)=CC(=O)O 2356419059 GEEFIZNKWFRPBI-MZHHWTJMSA-N 312.318 -0.248 0 1 DBAF CC[C@H](C)[C@@H](NC(=O)CN)C(=O)N[C@H](CCCCN)C(=O)O 2356828221 ITZOBNKQDZEOCE-HOSYDEDBSA-N 316.402 -0.826 0 1 DBAF CCc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cccn12 20467223 RSJVXVHTBDFOLM-UHFFFAOYSA-N 303.366 -0.168 0 3 DBAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCCCF 40827858 RNLSKONAPPIFMI-HBNTYKKESA-N 302.302 -0.531 0 1 DBAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NS(C)(=O)=O)cc1 2356286758 PHUFAQJWKNXESP-ZDEQEGDKSA-N 301.364 -0.178 0 1 DBAF COC(=O)[C@@]1(O)[C@H]2C(=O)c3c(O)cccc3O[C@H]2[C@@H](C)[C@H]1O 2356388440 FHOZFIROEVROQO-GWLWWJDISA-N 308.286 -0.133 0 1 DBAF CSc1c(C(N)=O)c2c(N)ncnc2n1C[C@@H](O)CCO 5929332 XLYCXJBVTVJBDO-LURJTMIESA-N 311.367 -0.422 0 1 DBAF CO[C@H](C)c1cn([C@@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 139085430 XGAGIGUIMXOZKY-NEPJDUFXSA-N 302.352 -0.399 0 1 DBAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(C)CC1 2356298219 COSICHTXULGLHY-PMPSAXMXSA-N 324.469 -0.293 0 1 DBAF CC(=CCNc1ncnc2c1ncn2C[C@H](N)C(=O)O)CO 2356597547 LJJHXRRUVASJDX-VIFPVBQESA-N 306.326 -0.411 0 1 DBAF CN1C(=O)NC(=O)[C@H](C(=O)Nc2ccc(C(=O)O)cc2)C1=O 1772642867 WHYLRFHSDMPQDB-QMMMGPOBSA-N 305.246 -0.352 0 1 DBAF Nc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857548786 WQNNJYMNIVAWCW-HTVVRFAVSA-N 306.278 -0.629 0 1 DBAF CS(=O)(=O)NC[C@@H]1OC[C@H](NC(=O)c2ccccc2)[C@@H]1O 2356287865 QWVLNBCJTVBLNU-SRVKXCTJSA-N 314.363 -0.906 0 1 DBAF NCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 45338185 YXDWGNPNPANURN-JHJVBQTASA-N 305.334 -0.786 0 1 DBAF Cc1cn([C@H]2CCN(C(=O)P(=O)(O)O)C2)c(=O)[nH]c1=O 45366217 DOXKBGLOKWJXDU-ZETCQYMHSA-N 303.211 -0.610 0 1 DBAF CNS(=O)(=O)NCc1nc2cc(C(=O)O)c(F)cc2[nH]1 586943010 VKJPERWHLVYQCQ-UHFFFAOYSA-N 302.287 -0.046 0 1 DBAF C[C@@H]1C2=C3O[C@H]1CC(=O)[C@@]1(C)COC(=O)[C@]1(O)[C@@H](C2)OC3=O 2356523622 YQRWOHQUCSTDGH-RDBRZVQVSA-N 308.286 -0.142 0 1 DBAF Cc1cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(O)c2c(=O)o1 2356719659 DNSKQRFLZOQGGI-BPGGGUHBSA-N 324.285 -0.375 0 1 DBAF Cc1cn([C@@H]2C=C[C@H](COC(=O)CN(C)C)O2)c(=O)[nH]c1=O 3614177 KYXJGOBMPHVDKF-MNOVXSKESA-N 309.322 -0.597 0 1 DBAF O=C1OCC[C@H]1CN(C[C@@H]1CCOC1=O)C[C@@H]1CCOC1=O 14614090 HBWSHUSCJAVGEJ-SRVKXCTJSA-N 311.334 -0.022 0 1 DBAF biogenic NC(=O)c1ncn2c(=O)n(COCc3ccccc3)nnc12 139946827 MUHQNEIFVGSUPF-UHFFFAOYSA-N 300.278 -0.441 0 1 DBAF CCCCC[C@H](O)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356510862 PDTNYXYWXDHHEM-AJSWTNHPSA-N 308.371 -0.866 0 1 DBAF CC(=O)C1=C[C@]2(C=C[C@@H]3[C@H](C(=O)O)CO[C@H](O)[C@@H]32)O[C@@]1(C)O 5159433 YMLJQHCWBGQZEQ-HCFKVHHCSA-N 310.302 -0.169 0 1 DBAF biogenic O=c1[nH]c2c(c3cc4c(c(O)c13)OCO4)[C@H](O)[C@@H](O)[C@@H](O)C2 238756521 VSEJCXBFXFEXPW-CYUDJLOBSA-N 307.258 -0.726 0 1 DBAF CC(C)[C@](O)(C(=O)O[C@@H]1CCN2CC[C@H](CO)[C@@H]12)[C@@H](C)O 253635968 VHBFIBCAIUIJQC-XLFUENPSSA-N 301.383 -0.247 0 1 DBAF NCCCNCCCNCCCn1cnc2c(N)ncnc21 84687501 UUSNRFQWEPDIBE-UHFFFAOYSA-N 306.418 -0.283 0 1 DBAF OC[C@H]1O[C@@H](N2CN=C3C=C(Cl)C(Cl)=C[C@@H]32)[C@H](O)[C@@H]1O 299865506 UCIMPTXOFZWQAB-VSSNEEPJSA-N 321.160 -0.233 0 1 DBAF CNS(=O)(=O)N1CCC(c2nc3c[nH]c(=N)[nH]c-3n2)CC1 586956018 QQYDSHOOMVITTD-UHFFFAOYSA-N 311.371 -0.639 0 1 DBAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)C)S(=O)(=O)[C@H]12 26279723 ZCVZNXFIILRURF-GOZTUDAPSA-N 303.336 -0.078 0 1 DBAF CCOC(=O)C1=C(C)N(NC(N)=O)[C@@](C)(O)[C@]12CCOC2=O 254077850 NZFSQGCYEUAVCR-QWHCGFSZSA-N 313.310 -0.636 0 1 DBAF C[C@](O)(CO)[C@H]1[C@H]2C(=O)O[C@H]1[C@H](O)[C@@]1(C)[C@@H](CO)CC[C@@H]21 2356781991 CHXKWWFZFWRSQU-XFFVFWHBSA-N 300.351 -0.713 0 1 DBAF C[C@@H](NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 5807334 VQRQBKYESYFJRF-MRVPVSSYSA-N 305.290 -0.331 0 1 DBAF biogenic CC1(C)O[C@]23[C@H](O)[C@H]1[C@H](O)[C@H](O)[C@]2(C)[C@@H](O)CC[C@]3(C)O 72175411 LDAGLRMFEPHMGM-YEGDOFSDSA-N 302.367 -0.842 0 1 DBAF CC(=O)N1CCC(N2CC3(CN(C)C[C@H]4COCCN43)C2)CC1 2356317762 QJAYUVNCHPRGFW-INIZCTEOSA-N 322.453 -0.302 0 1 DBAF CCCOc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1911576793 NKNZGMDADQLWGW-QYVSTXNMSA-N 310.310 -0.773 0 1 DBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC3CCN(C)CC3)[C@H]2O)c1 2356297704 XPGWILKIFBIPAB-LJIZCISZSA-N 322.409 -0.099 0 1 DBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3cncnc3)[C@@H]2O)c1 2356297863 ZFNYTQCIWXVZIA-MRLBHPIUSA-N 317.349 -0.203 0 1 DBAF O=c1ccc2ccc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2o1 2356759207 SBFTZUUHPXPXLH-BFYSQQLMSA-N 308.286 -0.692 0 1 DBAF CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](NC(=O)C(C)(C)C)[C@H]2O1 40918625 ONURPUALWMPUIM-RCZSTQMZSA-N 303.355 -0.253 0 1 DBAF O=C(O)[C@H](O)[C@H](O)c1nc2nc(Br)c[nH]c-2n1 586887251 IJKFKIVRGWLYBW-IUYQGCFVSA-N 303.072 -0.454 0 1 DBAF COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 2356466879 VZHHGEBQHREXLN-JDTHPDNOSA-N 314.290 -0.400 0 1 DBAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2C)[C@@H]1O 2356650788 RCQRWDWZGZPJAX-LBELIVKGSA-N 310.354 -0.074 0 1 DBAF O=C(O)[C@@H]1C=CCN1C(=O)[C@@H]1C=CCN1C(=O)[C@H]1C=CCN1 17253417 WXLLNXVAJINDCK-WOPDTQHZSA-N 303.318 -0.867 0 1 DBAF Cc1occ(CO)c1C(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 39003961 XEBULAHYBZLGDT-PGRGYFNBSA-N 302.279 -0.935 0 1 DBAF CCOC(=O)CCCCCNC(=O)C1C(=O)NC(=O)NC1=O 169688170 ADWBLTOOXJXSBG-UHFFFAOYSA-N 313.310 -0.792 0 1 DBAF CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2cccs2)[C@H]1O 2356288255 ZFEUTEKUMJFGGC-OUAUKWLOSA-N 306.409 -0.485 0 1 DBAF Cc1cn([C@H]2C=C[C@@H](OCP(=O)(O)O)O2)c(=O)[nH]c1=O 3783979 GFOIEUKLMHXAEP-SFYZADRCSA-N 304.195 -0.592 0 1 DBAF O=c1[nH]c(=S)[nH]c2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nsc12 5542698 ANMZLGUZOQSFCR-RVEQKTNFSA-N 317.348 -0.804 0 1 DBAF N=C(N)NCCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1N 299865528 UEHRKPFCJFINDT-VIFPVBQESA-N 308.342 -0.504 0 1 DBAF CCCCO[C@]1(CN2CCCC2=O)O[C@H](CO)[C@H](O)[C@H]1O 2356775686 PUVSMIVRWNHNFU-YXCITZCRSA-N 303.355 -0.765 0 1 DBAF CC(=O)Oc1ccccc1C(=O)OCC(=O)N(C)CC(N)=O 27763812 RUTRPPHFEQZXLK-UHFFFAOYSA-N 308.290 -0.288 0 1 DBAF CC(=O)O[C@@H]1[C@H](Oc2ccc(O)cc2)O[C@@H](CO)[C@H](O)[C@H]1O 257522825 QLDACILJKOVPDG-PDWCTOEPSA-N 314.290 -0.858 0 1 DBAF endogenous,in-man Nc1nccc2c1ncn2C[C@@H](CO)OCP(=O)(O)O 6584875 VMSMFSYUPGEFIX-ZETCQYMHSA-N 302.227 -0.474 0 1 DBAF CCCc1cn([C@H]2[C@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)nn1 28099502 BPLPAEXIUKSCIA-ROHXPCBUSA-N 303.384 -0.426 0 1 DBAF Nc1nc(S)c2ncn([C@H]3S[C@@H](CO)[C@H](O)[C@@H]3O)c2n1 29489747 MLMHTQZFUSSXMA-GIMIYPNGSA-N 315.380 -0.975 0 1 DBAF O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O 238756531 ZZBWRWZAJJRNSP-DKBOKBLXSA-N 321.285 -0.494 0 1 DBAF COCc1cn(C[C@@H]2C[C@H](NC(=O)C(C)C)[C@H](O)[C@@H]2O)nn1 2356289915 DGRVARCFHLVGNB-SYEHKZFSSA-N 312.370 -0.693 0 1 DBAF O=C(O)[C@H]1O[C@H](Oc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O 2356607687 ZZBWRWZAJJRNSP-BIGJJFBESA-N 321.285 -0.494 0 1 DBAF CNCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccccc3C(=O)N2C1 8296915 KTOATHAWJJYSMD-CABZTGNLSA-N 302.334 -0.443 0 1 DBAF biogenic CSc1c(C(N)=O)c2c(N)ncnc2n1C[C@H](O)CCO 26259862 XLYCXJBVTVJBDO-ZCFIWIBFSA-N 311.367 -0.422 0 1 DBAF C[C@]12C=C[C@@](C)([C@H]3C(=O)NC(=O)[C@@H]31)[C@@H]1[C@H]2[C@H]2C(=O)NC(=O)[C@@H]21 195261443 JUKGLXWMLJXYLC-MPQUIUNJSA-N 300.314 -0.394 0 1 DBAF CC(=O)OCC(COC(C)=O)COn1cnc2cnc(N)nc21 26145253 XCOUNIRIAHYWOO-UHFFFAOYSA-N 323.309 -0.421 0 1 DBAF OC[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H](O)[C@H]1O 34319311 JMIZQJXRDKPSKP-PFCGLBSHSA-N 311.545 -0.827 0 1 DBAF in-vitro COCC(=O)NC[C@@H]1OC[C@H](NCc2ccc(OC)cc2)[C@@H]1O 2356287215 FETQARXMLXMLRQ-DZKIICNBSA-N 324.377 -0.324 0 1 DBAF Nc1ccn(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)n1 36389487 AREIETUUOCVYMV-UHFFFAOYSA-N 314.349 -0.431 0 3 DBAF CCO[C@H]1O[C@H]2[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1 4188277 GSAINKDJWMWPIU-DOTFAOHKSA-N 323.309 -0.598 0 1 DBAF CNc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205032298 CPVHQGPEJXLLSF-YWEYNIOJSA-N 314.309 -0.079 0 1 DBAF CCc1cn(C[C@@H](NC(=O)c2ccco2)C(=O)O)c(=O)nc1O 2356309109 BDBRZJYETAWPDO-SECBINFHSA-N 321.289 -0.013 0 1 DBAF O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@H]1O 2356499348 BWEBUCCYZOBNEJ-DGMCESFYSA-N 321.285 -0.494 0 1 DBAF CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1CCC[C@H]1C 13778796 SENVOKTYIMRFIU-OAIFWDMCSA-N 311.338 -0.803 0 1 DBAF COc1nc(NC(C)=O)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](O)O1 26743175 JSGHNAWLIMZJLN-AMXGMDGSSA-N 309.282 -0.609 0 1 DBAF CCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O 149732451 PPQYFNFSTMEOPX-QXEWZRGKSA-N 314.386 -0.824 0 1 DBAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(O)ncnc2[nH]1 586938534 KETKBSDEQGHISA-LURJTMIESA-N 323.338 -0.169 0 1 DBAF C[C@@H](O)[C@H](N)C(=O)NC/C=C/Cn1cnc2ccccc2c1=O 1857553452 ZRNHKCVOZNJDIT-HCVFJLOESA-N 316.361 -0.223 0 1 DBAF CC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H]1O 2356290267 NNTVOSYVVXXSJO-QHSBEEBCSA-N 317.349 -0.414 0 1 DBAF C[C@@H]1C[C@H]2O[C@@H]3C(=O)O[C@H]4C[C@]31[C@]2(O)[C@]1(C)COC(=O)[C@]41O 2356667392 KXYYBBVKQOHNOP-XKGBOPKJSA-N 310.302 -0.866 0 1 DBAF Nc1ccn([C@@H]2CC[C@@H](COCP(=O)(O)O)O2)c(=O)n1 26572776 PUYUGXWLHRCCND-CBAPKCEASA-N 305.227 -0.345 0 1 DBAF NC(=O)CC[C@H](N)C(=O)NC(Cc1ccc(O)cc1)=C(O)O 100386517 XJBIHCMJZGFGJM-JTQLQIEISA-N 309.322 -0.071 0 1 DBAF endogenous,in-vitro CC(=O)N1C[C@H]2COCCN2C2(C1)CN(C(=O)c1ccno1)C2 2356289391 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NC(=O)C(=Cc1ccc([C@H](O)P(=O)(O)O)cc1)C(N)=O 31829897 BLUJIWANNYDSRQ-LLVKDONJSA-N 300.207 -0.791 0 1 DBAF COC(=O)CCC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O 40943155 KMPZDKQWPBROSH-LBPRGKRZSA-N 324.337 -0.905 0 1 DBAF O[C@H]1[C@@H]2c3cc4c(cc3CN3CC=C([C@H]23)[C@@H](O)[C@@H]1O)OCO4 238744191 SXEDJFYAYSRCIC-SUJAAXHWSA-N 303.314 -0.281 0 1 DBAF COc1cc(C(C)=CC(=O)OC[C@H](O)[C@@H](O)CO)oc(=O)c1 2356719288 UGOFETTZSAYSFH-QWRGUYRKSA-N 314.290 -0.691 0 1 DBAF Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[C@H](C)O 34598081 DZPBFYBMFYHZSM-HFPINDHESA-N 314.334 -0.773 0 1 DBAF biogenic,in-vitro Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC3CCN(C)CC3)[C@@H]2O)c1 2356297706 XPGWILKIFBIPAB-YXMSTPNBSA-N 322.409 -0.099 0 1 DBAF C=C1NC(=O)[C@H]([C@H](C)[C@@]2(O)C(=O)N(C)c3ccccc32)NC1=O 14587047 NTPFTKSDGMODKY-WLTZMBQTSA-N 315.329 -0.385 0 1 DBAF biogenic CCS(=O)(=O)N[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1 64527817 AHLWEJDBJZJGJF-TUAOUCFPSA-N 321.351 -0.298 0 1 DBAF 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0 1 DBAF NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(=O)O)C(=O)O 263621249 XYUHPPVEDOOPDE-ZIAGYGMSSA-N 318.418 -0.411 0 1 DBAF in-vitro CC(C)C[C@@H]1NC(=O)[C@H](CCCN(C(=N)N)[N+](=O)[O-])NC1=O 1857605776 QXAUMHKEIUUZFE-IUCAKERBSA-N 314.346 -0.817 0 1 DBAF CN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccoc3)C2)C1=O 2356291000 HTPVXNAPRIIVQP-RYUDHWBXSA-N 305.334 -0.732 0 1 DBAF CO[C@@H]([C@@H](COC(C)=O)OC)[C@H](OC)[C@@H](CO)OC(C)=O 2356446822 GNRCDBBPVUDZRD-LPWJVIDDSA-N 308.327 -0.482 0 1 DBAF Cc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1Cl 2356686936 XVALOVZDXFNJRR-QNWJLWSRSA-N 303.742 -0.140 0 1 DBAF CCCn1c(=O)c2nc(-c3nn[nH]n3)[nH]c2n(CCC)c1=O 12405318 LOHFOGQDYLVECN-UHFFFAOYSA-N 304.314 -0.114 0 1 DBAF O=P(O)(O)C(O)(C[n+]1cccc(F)c1)P(=O)(O)O 13643058 LSEAIOLITUIQJU-UHFFFAOYSA-O 302.111 -0.885 0 1 DBAF in-vitro N[C@@H](CC[P@@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O 40976445 YLHAQDFYEKJARV-RQJHMYQMSA-N 311.227 -0.376 0 1 DBAF in-vitro Nc1nonc1C(=O)N[C@H]1C[C@@H]1c1ccc(S(N)(=O)=O)cc1 584905074 ZXELRJOXFOOICP-BDAKNGLRSA-N 323.334 -0.415 0 1 DBAF in-vitro O[C@@H]1[C@H](NCc2ccncc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1 2356329752 LHKZECGKIFCAKC-KSTCHIGDSA-N 321.312 -0.372 0 1 DBAF CSc1nc(N)nc2c1ncn2[C@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O 17062079 RLDCBGMVZWEUGD-HMJBSVBGSA-N 311.367 -0.595 0 1 DBAF C[C@@H]1CC[C@]2(O)[C@]3(C)COC(=O)[C@]3(O)[C@H]3C[C@]12[C@@H](O)C(=O)O3 101826214 BKIWFOHCRIPCJO-GZBKFDHQSA-N 312.318 -0.882 0 1 DBAF CC(=O)Nc1cc(NC(=O)C(=O)O)cc(NC(=O)C(=O)O)c1 169316056 CEKJYLSFRVHHNJ-UHFFFAOYSA-N 309.234 -0.309 0 1 DBAF CC(=O)NC[C@@H]1OC[C@@H](NCc2ccc(C(=O)O)cc2)[C@@H]1O 2356288028 UJFQXPBEUPWMDI-RDBSUJKOSA-N 308.334 -0.261 0 1 DBAF C[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356609366 WXBCRKUQRVVFDZ-KEFKHEOASA-N 312.318 -0.867 0 1 DBAF Cc1cc([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c[nH]c1=O 12504117 MUWYCJQCZPFLFI-IVZWLZJFSA-N 305.223 -0.016 0 1 DBAF in-vivo C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(/C(=C/[C@@H]3CCCN3)CN)C[C@H]12 26646958 QHXADXCPXBPETI-CXZJQFANSA-N 321.377 -0.426 0 1 DBAF O=c1c2ccccc2ncn1C[C@@]1(O)C[C@@H]2NCC[C@H](O)[C@@H]2O1 27441696 JIXKEJRVZZMMKT-TTZDDIAXSA-N 317.345 -0.403 0 1 DBAF O=P(O)(O)C(Cn1cnc2cncnc21)P(=O)(O)O 40846382 JGHPTTVGCUEGGI-UHFFFAOYSA-N 308.127 -0.492 0 1 DBAF in-vivo Nc1nc(O)c2nc(CSc3nc(O)cc(O)n3)[nH]c2n1 586967093 UOYLMBIUXTZJRZ-UHFFFAOYSA-N 307.295 0.134 0 1 DBAF COc1ccc(NC(=O)C2C(=O)NC(=O)NC2=O)cc1OC 1772610554 XDXMSIJUULAZQI-UHFFFAOYSA-N 307.262 -0.376 0 1 DBAF O=C1N[C@@H]2[C@H](C[C@H](O)[C@H](O)[C@@H]2O)c2cc3c(cc21)OCCO3 1857605820 YIRYQSNXMCXLCV-UYADRUPHSA-N 307.302 -0.860 0 1 DBAF COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 2356466880 VZHHGEBQHREXLN-WXPVMXDQSA-N 314.290 -0.400 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)S2)cc1C(F)(F)F 27890978 RJPKHDWFWWFMNZ-ACZMJKKPSA-N 312.269 -0.087 0 1 DBAF COC(=O)NN1C(C)=C(C(=O)OC)[C@@]2(CCOC2=O)[C@@]1(C)O 5757496 PMTAVBJJKSHZCE-CHWSQXEVSA-N 314.294 -0.338 0 1 DBAF O=C1O[C@@H]2[C@H]3CO[C@H](O)[C@](O)(O3)[C@@H]2/C1=C\c1ccc(O)cc1 6511983 PWQBEBGUDFGPIQ-CUAVJKANSA-N 306.270 -0.247 0 1 DBAF biogenic,in-vitro CO[C@H](C)c1cn([C@@H]2C[C@@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 58640305 XGAGIGUIMXOZKY-PRQTWWFRSA-N 302.352 -0.399 0 1 DBAF CN1CCC(N[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3ccnc3)[C@H]2O)CC1 2356297310 RMACTMYNCSPJNF-MRLBHPIUSA-N 308.382 -0.407 0 1 DBAF O=C1N[C@H](C[C@@]2(O)C(=O)Nc3ccccc32)C(=O)N2CCC[C@H]12 2356840502 MRTODJRLEATFDX-HSMVNMDESA-N 315.329 -0.294 0 1 DBAF CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1C1CC1 95603355 PYEPXZSTWORQPU-ZDUSSCGKSA-N 317.411 -0.464 0 3 DBAF Cc1cn([C@H]2C[C@H](F)[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O 27524130 UGRMCKZQBIMFFT-XLPZGREQSA-N 308.202 -0.352 0 1 DBAF CO[C@H]1O[C@H](C)[C@@H](NC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 238764806 SISYQLPLROJNKC-QPSDPIORSA-N 303.311 -0.254 0 1 DBAF Cn1ccnc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@H]1O 2356295769 JCPBJMFAZCMVGK-CYDRSHDDSA-N 305.338 -0.568 0 1 DBAF CC(C)NC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN)nn1 5398802 QUJVTTNJILDEPJ-YUTCNCBUSA-N 306.414 -0.028 0 1 DBAF biogenic CC(C)CN1CC2(C1)CN(S(C)(=O)=O)C[C@H]1COCCN12 2356289049 OROVGBKMEOTBDJ-ZDUSSCGKSA-N 317.455 -0.327 0 1 DBAF COCC(=O)NC[C@@H]1OC[C@@H](NCc2ccc(C)cc2)[C@@H]1O 2356302155 MXIIOEKZAYMDBH-YCPHGPKFSA-N 308.378 -0.024 0 1 DBAF Cc1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1[C@@H](C)O 2356559291 DZPBFYBMFYHZSM-VLVOJKCDSA-N 314.334 -0.773 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Cl 6524079 SBDDHCFEHJZNAR-HQNLTJAPSA-N 320.754 -0.926 0 1 DBAF O=C(O)CC[C@H](NC(=O)CNc1nc[nH]c2ncnc1-2)C(=O)O 653894782 GWTBRJLTHFLPJY-LURJTMIESA-N 322.281 -0.849 0 1 DBAF COCC(=O)NC[C@@H]1OC[C@@H](NCc2ccc(F)cc2)[C@H]1O 2356287225 FKSAHNBKWIYDDS-VNHYZAJKSA-N 312.341 -0.194 0 1 DBAF C[C@@H]1[C@H]2C[C@]3(O)[C@@]14C[C@@H](OC(=O)[C@@H]4O2)[C@@]1(O)C(=O)OC[C@]31C 2356522830 VEEVVBLKBPKCLN-PMXXKYNMSA-N 310.302 -0.866 0 1 DBAF CC(=O)N[C@H](CSC[C@H]1C(=O)CC[C@@H]1C(=O)O)C(=O)O 4644125 MTAQNUUDZSPEKD-DJLDLDEBSA-N 303.336 -0.011 0 1 DBAF biogenic CCCCNc1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49050237 BCHWIDRHPBDXBA-BIAAXOCRSA-N 323.353 -0.350 0 1 DBAF CCOCCOCCNC(=O)CC(=O)N[C@@H]1CCC[C@@H]1O 71317882 RBBCIJQMICXDHV-NEPJUHHUSA-N 302.371 -0.425 0 1 DBAF COCOn1c(=O)/c(=C/C(C)C)[nH]/c(=C/c2ccccc2)c1=O 169727837 VJNYJSOTOQJQTH-RRFADNKVSA-N 316.357 -0.166 0 1 DBAF C[C@@H]1[C@H]2C[C@]3(O)[C@@]14C[C@@H](OC(=O)[C@@H]4O2)[C@]1(O)C(=O)OC[C@@]13C 2356522828 VEEVVBLKBPKCLN-KXGILDKWSA-N 310.302 -0.866 0 1 DBAF Cn1cc(NC(=O)[C@@H]2CCC(=N)N2)cc1C(=O)NC=CC(=N)N 2356550135 LMRPWVAZPPSUES-VIFPVBQESA-N 317.353 -0.128 0 1 DBAF CC(C)c1cc(O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356711939 GZAXYCJWKGFERI-SEBNEYGDSA-N 314.334 -0.306 0 1 DBAF Nc1ncnc2c1ncn2C[C@@H]1CO[C@@H](P(=O)(O)O)O1 27108462 GCEITKIEUTZCNK-MLUIRONXSA-N 301.199 -0.715 0 1 DBAF CC(C)[C@]12C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](C)[C@@H]1C2 2356377658 IAMFEXMKGWXBDC-PWOSTTKPSA-N 316.394 -0.126 0 1 DBAF COc1ccc(Cn2cc(CN3CCNS3(=O)=O)nn2)cc1 72127799 HZZOMYCUDZOHEC-UHFFFAOYSA-N 323.378 -0.015 0 1 DBAF COC(=O)[C@H](CSC[C@@H](O)C(=O)O)N1C(=O)C[C@@H](C)C1=O 2356324761 KMOGJXSUBZHITP-GJMOJQLCSA-N 319.335 -0.898 0 1 DBAF CC(C)n1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C 415243 FQASNSASVYQOTA-UHFFFAOYSA-N 311.367 -0.408 0 3 DBAF Cc1cn([C@@H]2CC[C@@H](COCP(=O)(O)O)O2)c(=O)[nH]c1=O 26494944 CRVTVTNGDKJALN-IUCAKERBSA-N 320.238 -0.326 0 1 DBAF CCCCC[C@H](O)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 86022444 PDTNYXYWXDHHEM-PRSXHHODSA-N 308.371 -0.866 0 1 DBAF in-man CN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(Cc3cccnc3)C2)C1=O 2356291435 UIJAGNWRNCVRQQ-CHWSQXEVSA-N 316.361 -0.930 0 1 DBAF Cc1ccc(C2=NN[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)S2)cc1 13151364 GODHYXNVUBFUCZ-QTSITOFLSA-N 312.391 -0.217 0 1 DBAF COC(=O)Cn1c(=O)c(NC(C)=O)c2n(c1=O)C[C@H](C(C)C)N2 82224252 KJCSPMJQWVRCGI-SECBINFHSA-N 324.337 -0.409 0 1 DBAF COC[C@H]1O[C@H](SCCCCCCN)[C@@H](O)[C@@H](O)[C@@H]1O 169315786 DPBOIKMAPOJGHS-NAWOPXAZSA-N 309.428 -0.307 0 1 DBAF Nc1ncc(-c2nccs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 207481758 KNSJWBXVVFXHFA-QQRDMOCMSA-N 323.378 -0.303 0 1 DBAF CCCS(=O)(=O)N1CC2(CN(C)C[C@H]3COCCN32)C1 2356501961 SHPDDSCVLUYTHU-LBPRGKRZSA-N 303.428 -0.573 0 1 DBAF Cc1cn([C@H]2O[C@@](C)(CO)[C@](C)(O)[C@@]2(C)F)c(=O)[nH]c1=O 169319712 BADKCKULCPQWEY-BQUFFADESA-N 302.302 -0.396 0 1 DBAF C[C@@H]1CO[C@]2(C[C@@H]1O)O[C@@H]1C[C@H]3C[C@@H](OC3=O)[C@@H]1[C@]2(O)CO 2356465593 ANSCSKGZFNZNCF-IBMDDYHJSA-N 314.334 -0.826 0 1 DBAF C[C@](O)(CO)[C@H]1[C@H]2C(=O)O[C@H]1[C@@H](O)[C@@]1(C)[C@@H](CO)CC[C@@H]21 2356781989 CHXKWWFZFWRSQU-QWXRSFKYSA-N 300.351 -0.713 0 1 DBAF Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1F 5760034 WDDPHFBMKLOVOX-XKGQNRADSA-N 303.681 -0.349 0 1 DBAF O=C(NCCN1CCOCC1)c1cc(CN2CCOCC2)on1 20995769 XFGLUAGUTDVKOY-UHFFFAOYSA-N 324.381 -0.431 0 1 DBAF Nc1ccn([C@@H]2C[C@H](OCP(=O)(O)O)C[C@H]2O)c(=O)n1 148960965 ALOXBPNKFRIBCM-XLPZGREQSA-N 305.227 -0.958 0 1 DBAF 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CC(=O)OCC(COC(C)=O)OCn1cc(F)c(=O)[nH]c1=O 27181934 XWEWRMCWIVEVQG-UHFFFAOYSA-N 318.257 -0.855 0 1 DBAF CO[C@@H](C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 32138289 ZTVXTIFPOANESN-SAFVGKOISA-N 324.337 -0.668 0 1 DBAF Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H](N)C(=O)O)cc1 1772606108 QECYIKYYAOOLLH-IUCAKERBSA-N 302.308 -0.862 0 1 DBAF COc1cc(C(=O)O)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 207140561 VZHHGEBQHREXLN-HHDHJILLSA-N 314.290 -0.400 0 1 DBAF CC[C@H](C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CC=CC(=O)O1)OC(C)=O 238765970 HPWIMHXAXIWFNS-XBNNWQEZSA-N 302.323 -0.327 0 1 DBAF CC1=C[C@]2(C)[C@H]3[C@H]4C(=O)NC(=O)[C@H]4[C@@]3(C)[C@@H]1[C@H]1C(=O)NC(=O)[C@H]12 299804669 SWBHCCZIVQZNKF-DYLDGUSISA-N 314.341 -0.004 0 1 DBAF CC=C[S@](=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(C)=O 2356705123 WFFOGJXFYBCBMU-VUPYVKPUSA-N 304.368 -0.465 0 1 DBAF Cc1noc2ncn(CC(=O)NCCN3CCOCC3)c(=O)c12 20575115 NWLMSUAUEWSCCY-UHFFFAOYSA-N 321.337 -0.859 0 1 DBAF CO[C@H]1O[C@@H](CO)[C@H](Sc2nc(C)ccc2O)[C@@H](O)[C@H]1O 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O=S(=O)(N[C@H]1C=C[C@@H](O)[C@@H](CO)O1)c1ccc(O)cc1 1857544542 KAFRAVCUIRHYFC-IJLUTSLNSA-N 301.320 -0.695 0 1 DBAF CC[C@H](C)C(=O)O[C@@H]1O[C@@](C)(C(=O)OC)C(=O)[C@@](C)(O)C1=O 2356876618 ZMKSDIASUBQUJL-OXSMLMJQSA-N 316.306 -0.247 0 1 DBAF O=S1(=O)C[C@@H](N2CCN(CCO)CC2)CN1C1CCCC1 95598880 PNPLZWYABQPZGD-AWEZNQCLSA-N 317.455 -0.447 0 3 DBAF CS[C@@H]1N=C(N)Nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c21 29468055 DKPKKMCTTPQAAT-OBBWGPJDSA-N 309.395 -0.134 0 1 DBAF CCCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48999946 WWILBNYUNBTULQ-HMMKDHSLSA-N 309.326 -0.740 0 1 DBAF OC[C@H]1O[C@@H](c2cc(O)cc(Cl)c2O)[C@H](O)[C@@H](O)[C@@H]1O 66156451 SCGLZDHCPHCUAO-URYVQPGZSA-N 306.698 -0.734 0 1 DBAF in-vitro N[C@H](CCC(=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O 95617811 NHXCEHCKISFORA-GHMZBOCLSA-N 309.322 -0.903 0 1 DBAF endogenous,in-man O=C(NCCO)c1ccc2oc(C(=O)NCCO)cc(=O)c2c1 169315154 FPZMCCOTQOGECD-UHFFFAOYSA-N 320.301 -0.763 0 1 DBAF NCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)NC2CC2)nn1 2356825850 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CC(=O)C/C=C/[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12 169716891 KKSAGQLHTXTMBB-FITXKRHVSA-N 315.347 -0.034 0 1 DBAF N[C@H](C(=O)N[C@H]1CC[C@@H](CC(=O)O)OB1O)c1ccccc1 203677822 FCSNFLNQAXTONE-GVXVVHGQSA-N 306.127 -0.155 0 1 DBAF CN1CCN(c2ccc3nc([C@H](O)[C@H](O)CO)[nH]c3c2)CC1 586889158 JPHJKPRBNVEFDI-ZIAGYGMSSA-N 306.366 -0.299 0 1 DBAF COCC(=O)NC[C@@]1(COc2cccnc2)C[C@H](O)[C@H](O)C1 1857591081 ITRMISWFZCQLSP-NHAGDIPZSA-N 310.350 -0.275 0 1 DBAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(C)cn2)[C@@H]1O 2356405842 GFKPJAMFSSGZRV-VEGXAWMVSA-N 310.354 -0.074 0 1 DBAF Nc1nc(N)c2ncn(C[C@H]3CC[C@H](P(=O)(O)O)O3)c2n1 5975250 GUODURSWQDQDCK-RITPCOANSA-N 314.242 -0.327 0 1 DBAF COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCCN 13451224 UTZANZDVXKQHCJ-WOPDTQHZSA-N 303.403 -0.493 0 1 DBAF C[C@@H]1C[C@H]2O[C@@](O)(CC1=O)[C@@](C)(O)C=C1OC(=O)C(CO)=C12 15199026 RNIHHDCNVISFGS-IPPDEUEWSA-N 310.302 -0.447 0 1 DBAF biogenic O=c1[nH]cnc2c(CN[C@@H](CO)CCP(=O)(O)O)c[nH]c12 96282358 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1857595391 AMHCSVGAGPURHS-ZAGIMPAMSA-N 319.680 -0.900 0 1 DBAF Cn1c(=O)n(CC(=O)NCCCC(=O)O)c(=O)c2ccccc21 1857632686 UQZSHVYFIQBMFG-UHFFFAOYSA-N 319.317 -0.319 0 1 DBAF O=C(NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@@H]1O)C1CCCC1 2356287213 FDVRRBJZXKKNPI-OBJOEFQTSA-N 308.382 -0.066 0 1 DBAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H](N)CCC(=O)O)S[C@H]12 26283238 ATMZSGNDFYZTRR-OPKQNHKKSA-N 316.335 -0.613 0 1 DBAF CC(=O)S[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO 40663113 GQTPSSXMGAEGLR-IVZWLZJFSA-N 300.336 -0.227 0 1 DBAF C[Si](C)(C)CCOCn1c(C[C@H](O)CO)cc(=O)[nH]c1=O 221725633 SWDRKVZHLGGCNU-NSHDSACASA-N 316.430 -0.255 0 1 DBAF Cn1ccc(C(=O)NC[C@]2(O)CCN(c3cnccn3)C2)n1 299850702 IFEVIBAROFCCND-CQSZACIVSA-N 302.338 -0.419 0 1 DBAF O=C(O)[C@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@H]1C(=O)O 587561668 VBYSPMCPHFZZPS-NTSWFWBYSA-N 305.246 -0.064 0 1 DBAF CSc1nc(N)nc2c1ncn2[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O 5438855 RLDCBGMVZWEUGD-MTSNSDSCSA-N 311.367 -0.595 0 1 DBAF O=C(CCc1cccc2c1B(O)OC2)NS(=O)(=O)C1CC1 195350998 UUFXRJJDJKPDFF-UHFFFAOYSA-N 309.152 -0.555 0 1 DBAF O=C(NC[C@@H]1OC[C@H](NC2CCNCC2)[C@@H]1O)c1ccncc1 2356314218 SEJXLKPZQHVYSR-KKUMJFAQSA-N 320.393 -0.719 0 1 DBAF CC(C)[C@](O)(C(=O)O[C@@H]1CCN2CC[C@H](CO)[C@@H]12)[C@H](C)O 1611436 VHBFIBCAIUIJQC-IHWVXMPCSA-N 301.383 -0.247 0 1 DBAF CC(C)[C@@](O)(C(=O)O[C@@H]1CCN2CC[C@H](CO)[C@H]12)[C@@H](C)O 29325672 VHBFIBCAIUIJQC-HVNMYJMUSA-N 301.383 -0.247 0 1 DBAF Cc1cccc(C)c1C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85642127 QQHRYSLWMCEKRX-QUQNROOTSA-N 312.318 -0.740 0 1 DBAF in-man C[C@@H]1N=c2c(O)c3c4c5c2[C@H](CCN5[C@H](C(=O)O)CC=4C=N3)N1 2356469991 KJCDJSBKHGBMGO-XVYDVKMFSA-N 312.329 -0.064 0 1 DBAF Nc1ncnc2c1ncn2COC1COP(=O)(O)OC1 3600466 WQSUYXYJMZWFMK-UHFFFAOYSA-N 301.199 -0.102 0 1 DBAF COCC(=O)NC[C@@H]1OC[C@@H](NCc2cccs2)[C@H]1O 2356436674 WEOSRXJXZTYVLZ-NTZNESFSSA-N 300.380 -0.271 0 1 DBAF C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1 2356781968 CEJMBXZSOKFMAD-OIMJEQPZSA-N 300.307 -0.730 0 1 DBAF C=C(O[C@@H]1C=C(C(=O)OC)[C@H](Cl)[C@@H](O)[C@@H]1O)C(=O)OC 14948916 YQJPPQJZNBQQCU-UTINFBMNSA-N 306.698 -0.500 0 1 DBAF biogenic CCCCC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O 28526713 PXDWANVEFJBCET-NHCYSSNCSA-N 312.322 -0.082 0 1 DBAF CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4[C@@H]5C(=O)N(C)C(=O)[C@@H]5[C@@H]34)[C@H]2C1=O 169369602 ARRBCLONAYFFSZ-HJKBJJBSSA-N 300.314 -0.490 0 1 DBAF O=P(O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1OCc1ccccc1 253805041 IJMXACQWJOMZJD-BJDJZHNGSA-N 320.234 -0.241 0 1 DBAF CNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(Cl)nc32)C[C@H]1O 253837712 CQUPTVLDZHRYAO-JCGDXUMPSA-N 312.717 -0.544 0 1 DBAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)O[C@H]([C@@H](O)CO)C1=O 587407392 IBHKUHBHWHDPNM-JVLSTEMRSA-N 321.285 -0.871 0 1 DBAF Nc1nc(F)nc2c1ncn2CC[C@@H](O)CP(=O)(O)O 1911578531 KIRFWSBDCQEXAZ-RXMQYKEDSA-N 305.206 -0.524 0 1 DBAF CC[C@H](C)[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)CO)nn1 13478135 NDQMXJGIRLZKDY-GVXVVHGQSA-N 310.402 -0.711 0 3 DBAF CCOC(=O)N1C(=O)[C@@H](CC)[C@@H]1OCC(=O)NCC(=O)O 27634615 URUVMRVAWSWIKO-HQJQHLMTSA-N 302.283 -0.445 0 1 DBAF CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](N)[C@H]1O 253854730 SDTSVIDVWTWQEF-UXXRCYHCSA-N 310.350 -0.887 0 1 DBAF COc1ccc(C(=O)OC[C@]2(O)CO[C@@H](O)[C@H]2O)cc1OC 2356634919 QJSRYIULQZEEDD-BNOWGMLFSA-N 314.290 -0.699 0 1 DBAF C[C@]12C=C[C@](C)([C@@H]3[C@@H]4C(=O)NC(=O)[C@@H]4[C@@H]31)[C@@H]1C(=O)NC(=O)[C@@H]12 169365369 JUKGLXWMLJXYLC-RDIFMILDSA-N 300.314 -0.394 0 3 DBAF CO[C@@H](C)c1cn([C@@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27874515 XGAGIGUIMXOZKY-ZQNVIIHSSA-N 302.352 -0.399 0 1 DBAF COC[C@@H]1C[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](O)[C@H]1O 2356289836 AUIPAVLUASQYET-TXFQPVFDSA-N 309.318 -0.098 0 1 DBAF CSc1nc2cnsc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 32139450 BANDIVBQLBQKTO-WCTZXXKLSA-N 303.365 -0.174 0 1 DBAF CC(C)[C@@](O)(C(=O)OC[C@@H]1CCN2CC[C@H](O)[C@@H]12)[C@@H](C)O 85532048 NMPPLGMVCCNRTJ-KDBYPZKRSA-N 301.383 -0.247 0 1 DBAF biogenic,in-vitro CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C2(CC[C@@]3(O)[C@H]1C5)NN2 253951334 SNFNNNDMRWKDST-MSQAHXEGSA-N 315.373 -0.020 0 1 DBAF COCC(=O)NCC1(COc2cnccn2)C[C@@H](O)[C@H](O)C1 2356743568 MSNJEEUIDVEMFB-GHMZBOCLSA-N 311.338 -0.880 0 1 DBAF CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN 14953470 DNBZVRJVJAAKNX-MMWGEVLESA-N 315.370 -0.776 0 1 DBAF biogenic NCCCCc1ccc(CCNC(=O)CNC(=O)CN)s1 28652616 OOAUFUWLZBKFCD-UHFFFAOYSA-N 312.439 -0.237 0 1 DBAF CNS(=O)(=O)NCc1nc2cc3c(cc2[nH]1)OCC(=O)N3 586942785 KCLDHPOYVWILJJ-UHFFFAOYSA-N 311.323 -0.552 0 1 DBAF C[C@H](O)CCCC=CC(=O)O[C@H]1[C@H](O)[C@H]2OC[C@@H](O2)[C@@H]1O 2356533961 VHYHVKOVKKLPQI-WSZWITRCSA-N 302.323 -0.518 0 1 DBAF O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21 2356608638 RRWGQAMZCVWION-XBORSJSESA-N 324.329 -0.479 0 1 DBAF CO[C@@H]1O[C@H](CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 96174795 LHFOPICMJLPBDI-OJLZZFEDSA-N 323.345 -0.730 0 1 DBAF O=C1O[C@H]2[C@@H](O/C1=C\c1ccc(O)cc1)O[C@H](CO)[C@H](O)[C@H]2O 238764584 SVRMKLADDRLSAP-GGLDTZNXSA-N 324.285 -0.886 0 1 DBAF Nc1nc(=O)n([C@@H]2C[C@H](O)[C@H](CO)C2)cc1Br 253634176 QFCPVEHWUKYIRB-HAFWLYHUSA-N 304.144 -0.108 0 1 DBAF CC(=O)N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@H](O)[C@H]1O 2356688330 WFGRZDNZHHBEFE-WMHQRMGPSA-N 321.377 -0.368 0 1 DBAF CC[S@](=O)C[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 27715226 MPJQLRBTVRAESZ-GANJFCNPSA-N 302.352 -0.738 0 1 DBAF NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O 28358893 IPTXSYCLIWBHBX-UHFFFAOYSA-N 304.390 -0.233 0 1 DBAF in-vivo NCc1ccc(CS[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 169315768 MUNWZEYHHSCBQX-PEBLQZBPSA-N 315.391 -0.822 0 1 DBAF C[C@]1(O)[C@]2(C)COC(=O)C[C@]34[C@@H](O)[C@@]1(O)O[C@]23CC[C@@]4(C)O 238731298 MZCABNVLPYZNLM-NKHBCJIASA-N 314.334 -0.946 0 1 DBAF COc1ccc(CC(=O)O)cc1[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 253637158 ROMLJBQDBWQZCX-CUTMOEPISA-N 312.318 -0.135 0 1 DBAF C[C@@H]1C[C@H](O)[C@]2(O)C(=O)c3c(O)cccc3O[C@@]2(CO)C1=O 2356849717 PLWNAXFDDOETNB-WPLOPGTDSA-N 308.286 -0.601 0 1 DBAF CCOC(=O)[C@@]12O[C@@H](CCC1=O)C(C(=O)OC)=C2C(=O)OC 5834746 AFWVZHOQIQXMOG-JKYUHCHBSA-N 312.274 -0.307 0 1 DBAF CC(=O)c1c(-c2nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]2)noc1C 72105039 BMRGLFXYCBVLLB-GGZOMVNGSA-N 311.294 -0.677 0 1 DBAF O=C1O[C@@H]([C@H](O)CO)C(OCCCCCCO[N+](=O)[O-])=C1O 40952740 RDFDZPJTQGDJFX-SCZZXKLOSA-N 321.282 -0.180 0 1 DBAF COC(=O)[C@H](CSC[C@H](O)C(=O)O)N1C(=O)C[C@H](C)C1=O 2356324760 KMOGJXSUBZHITP-FXQIFTODSA-N 319.335 -0.898 0 1 DBAF O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCS(=O)(=O)C2 13491471 RKVURUSXNLORGI-UHFFFAOYSA-N 319.316 -0.060 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccccc1 13604679 GLRAEFXZTFJYRZ-YNEHKIRRSA-N 304.302 -0.156 0 1 DBAF Cc1c(-c2ccccc2)nnn1C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 28704835 BRRIQLZBQWSFJB-MYZSUADSSA-N 305.334 -0.265 0 1 DBAF C[C@@]12CO[C@]3(O)[C@H](O)[C@]4(C[C@H](O)[C@@]31C)[C@@](C)(O)CC[C@]24O 34401566 HOTBBVIZPPBFNR-WEKVTTQRSA-N 300.351 -0.881 0 1 DBAF CS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]1O 253637246 DSWQBYQHKBAXDG-DIACKHNESA-N 313.375 -0.413 0 1 DBAF Cc1cn([C@@H]2C[C@H](F)[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O 27524129 UGRMCKZQBIMFFT-RNJXMRFFSA-N 308.202 -0.352 0 1 DBAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(O)nc(N)nc2[nH]1 587205177 ZCMXYJFGUPPIFD-ZCFIWIBFSA-N 321.341 -0.281 0 1 DBAF CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O 28010711 YHYVLUHHUJFNMP-RYUDHWBXSA-N 323.349 -0.690 0 1 DBAF C[C@]1(O)[C@@H](n2cnc3c(NC4CC4)ncnc32)O[C@H](CO)[C@H]1O 49019767 CEYIFJLRRGMGQU-UMGHXEBTSA-N 321.337 -0.598 0 1 DBAF OC[C@@H](O)/C=C/[C@H]1C=CC[C@@H]2O[C@@H]3CCCO[C@H]3[C@H](O)[C@H]2O1 87530051 UQBKARYLDQRSJF-MHXRFSLHSA-N 312.362 -0.083 0 1 DBAF in-vitro O=C(NC[C@@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1ccncc1 2356314217 SEJXLKPZQHVYSR-ILXRZTDVSA-N 320.393 -0.719 0 1 DBAF O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(CN3CCOCC3)cc2[nH]1 586888230 JGXHFUZZSKACAO-STQMWFEESA-N 321.333 -0.126 0 1 DBAF C[C@@H]1C(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]2Sc3ccccc3C(=O)N21 653733682 GOWJZKFOGIEYQM-OAAHGVCESA-N 320.370 -0.105 0 1 DBAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NC2CCNCC2)[C@H]1O 2356287870 QYDZLDCLDUNLER-RWMBFGLXSA-N 300.403 -0.836 0 1 DBAF NC[C@H]1OB(O)c2cc(OCCCO)cc(Br)c21 1772614594 WERCWMIJCNFQKT-SNVBAGLBSA-N 315.960 -0.072 0 1 DBAF O=C(N[C@H](Cn1cc(Cl)c(O)nc1=O)C(=O)O)C1CC1 2356621592 ITJRUSSWZGONQB-SSDOTTSWSA-N 301.686 -0.418 0 1 DBAF CCCS(=O)(=O)N[C@@H]1CO[C@@H]2[C@H](OCC(=O)OC)CO[C@@H]21 2356834606 KDATUFJJXLSNBY-CNVPUSNMSA-N 323.367 -0.960 0 1 DBAF NCCCNCCCNCCCCNCCCNCCCN 14721978 GFSVBAWATFPNFU-UHFFFAOYSA-N 316.538 -0.397 0 1 DBAF biogenic CCCCC(=O)NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O 28528110 HOIUBYMUUDHVHK-CWSCBRNRSA-N 311.338 -0.509 0 1 DBAF COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 238767300 OUOSHWYSMWEYBM-IUMKYAOKSA-N 308.286 -0.203 0 1 DBAF O=C(NC[C@@H]1OC[C@H](NCc2cnc[nH]2)[C@@H]1O)C1CCCC1 2356288217 YPQVUGZBIROYOL-IHRRRGAJSA-N 308.382 -0.066 0 1 DBAF NC(=O)c1nonc1CN[C@@H](c1c[nH]cn1)C1CCNCC1 40873856 XFHBELVNLMZXEX-LLVKDONJSA-N 305.342 -0.278 0 1 DBAF CC1(C)S[C@@H](C(=O)O)[C@@H](C(=O)N[C@@H](CO)C(=O)O)S1 66080055 AGEGOFJKILOZRP-HCWXCVPCSA-N 309.365 -0.414 0 1 DBAF O=C1C[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1 587533179 OIGLFAZTCPADGZ-WCVJEAGWSA-N 322.357 -0.026 0 1 DBAF CC(C)=CCC[C@@H](C)CC(=O)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 1772604936 ODXBWFFEJSHRQR-RHBQXOTJSA-N 314.426 -0.070 0 1 DBAF C=C1C(=O)N2[C@@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@]2(O)C(=O)N1C 2356721753 NRCIYWRYSKBDSB-ZOWXZIJZSA-N 304.302 -0.311 0 1 DBAF O=c1[nH]c(=O)n(COC(CO)CO)cc1/C=C/Br 35011640 KGQSAAPALZYEFC-OWOJBTEDSA-N 321.127 -0.771 0 1 DBAF CON1C(=O)[C@H](CO)NC(=O)[C@]1(O)Cc1c[nH]c2ccccc12 84655124 SXFOZGYJEJAZDJ-SWLSCSKDSA-N 319.317 -0.720 0 1 DBAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c[nH]c(=N)[nH]c-2n1 587202007 ADPVAMXCLHUJFO-SSDOTTSWSA-N 305.342 -0.204 0 1 DBAF Cc1cc(C)cc(S(=O)(=O)N[C@@H](C(=O)O)[C@H](N)C(=O)O)c1 1772655586 QJQRXCHCBBAOEI-VHSXEESVSA-N 316.335 -0.553 0 1 DBAF CO[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)[C@]1(O)[C@H](C)O[C@@H](O)C[C@]21OC 2356422751 VOXRJYWWINZCOZ-ZUFNZCKBSA-N 304.339 -0.833 0 1 DBAF CNC1=NS(=O)(=O)N=C1NCCSCc1[nH]cnc1C 26182692 UEITXEGZGCRJDZ-UHFFFAOYSA-N 316.412 -0.184 0 1 DBAF CCCC(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 169335346 IRXQJBFCKOMIEO-HOSYDEDBSA-N 311.338 -0.590 0 1 DBAF Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)N1CCN(C)CC1 215375540 DLBMYSQRFTYDOE-UHFFFAOYSA-N 317.371 -0.323 0 1 DBAF Nc1c(OS(=O)(=O)O)cccc1C(O)=C[C@H](N)C(=O)O 2356413245 UCEHKYUXXMCHPY-LURJTMIESA-N 304.280 -0.239 0 1 DBAF CCSc1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49014627 DFGSVBXISOKGEU-HNBLOZHYSA-N 312.351 -0.450 0 1 DBAF O=C(O)[C@H](O)[C@@H](O)c1nc2nc(Br)c[nH]c-2n1 586887252 IJKFKIVRGWLYBW-QWWZWVQMSA-N 303.072 -0.454 0 1 DBAF C=C1NC(=O)[C@H]([C@@H](C)[C@@]2(O)C(=O)N(C)c3ccccc32)NC1=O 14587049 NTPFTKSDGMODKY-CVKUXFQVSA-N 315.329 -0.385 0 1 DBAF biogenic COc1ccc([C@@H]2OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O2)cc1O 27425939 GSBCOXPBEFRSTD-LQSBQDLSSA-N 314.290 -0.746 0 1 DBAF Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@@H](O)[C@@]2(CO)C[C@@H]12 27519957 ZPRWMVGQJGNLCO-CUCIDUCFSA-N 311.729 -0.663 0 1 DBAF Cc1cn([C@H]2CC=C(P(=O)(O)O)O[C@@H]2CO)c(=O)[nH]c1=O 28763535 LKAMMEFERXGXPR-JGVFFNPUSA-N 318.222 -0.814 0 1 DBAF Cc1cc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)on1 33814853 GBLOVFDLOVVYPI-JMJZKYOTSA-N 309.278 -0.859 0 1 DBAF OC[C@H]1O[C@@H](n2c(S)nnc2C(F)(F)F)[C@H](O)[C@@H]1O 49115943 ZDRVZIQPPCDWHW-TXICZTDVSA-N 301.246 -0.803 0 1 DBAF CC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)CCN2 82204840 OIHXNBOOXBAPCD-UHFFFAOYSA-N 301.306 -0.163 0 1 DBAF CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(C)C(=O)[C@@H]21 169369600 ARRBCLONAYFFSZ-JPFDTFAYSA-N 300.314 -0.490 0 1 DBAF CS(=O)(=O)c1ccc(N=c2[nH]c3nonc3[nH]c2=O)cc1 1911572606 ZLNUKKVSSCQZLW-UHFFFAOYSA-N 307.291 -0.125 0 1 DBAF COc1cc(C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C 206093493 AQNHZXXQGMDPCN-UXXRCYHCSA-N 314.334 -0.509 0 1 DBAF CS(=O)(=O)c1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2c1 586893555 VITZBVWILAOZAT-BDAKNGLRSA-N 300.292 -0.555 0 1 DBAF CCS(=O)(=O)NCCCc1nc2c(O)nc(N)nc2[nH]1 586944689 XXZCWXQQJCVYKO-UHFFFAOYSA-N 300.344 -0.487 0 1 DBAF CC(C)c1nc(-c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)no1 1857754136 BIOCVJZTXOKPBQ-BMYQGPEFSA-N 311.298 -0.937 0 1 DBAF COC(=O)C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1 199225924 ZYDCJTPEPZDBGU-FRRDWIJNSA-N 313.350 -0.223 0 3 DBAF CN(CCCNC(=O)[C@@H](N)CCCNC(=N)N)c1ncccn1 49036953 MGBQIKZAQJSOOM-NSHDSACASA-N 322.417 -0.990 0 1 DBAF COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O 2356688346 WLTVDTCVPMASGT-IKOXMDCHSA-N 316.306 -0.766 0 1 DBAF N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O 13541954 NPLGQVKZFGJWAI-STQMWFEESA-N 319.361 -0.252 0 1 DBAF C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 40439744 KAFKKRJQHOECGW-JCOFBHIZSA-N 305.334 -0.012 0 1 DBAF endogenous,in-man COCCNC(=O)[C@@H]1O[C@H](CCN2CCOCC2)CC[C@@H]1O 2356873798 YIWZOKDATBHUMK-MELADBBJSA-N 316.398 -0.620 0 1 DBAF COC1=C(OC)[C@](O)(CCn2cnc3c(N)ncnc32)OC1=O 13862804 KSEQDTJXLIHGGT-ZDUSSCGKSA-N 321.293 -0.452 0 1 DBAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC2CC2)[C@@H](O)[C@H]1O 13863896 USYAPBFQBLYSHA-QYVSTXNMSA-N 307.310 -0.793 0 1 DBAF NCC[C@@H](CN)NCc1ccc(CN[C@H](CN)CCN)cc1 22930927 BFAMLUAYNATHFN-HOTGVXAUSA-N 308.474 -0.782 0 1 DBAF CSc1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1SC 49020178 KKZDDCJETNIQDM-FCKMSMMTSA-N 320.392 -0.701 0 1 DBAF CC1=C[C@]2(C)[C@H]3C(=O)NC(=O)[C@H]3[C@H]1[C@]1(C)[C@H]3C(=O)NC(=O)[C@H]3[C@@H]12 169318154 SWBHCCZIVQZNKF-HDPMTOMKSA-N 314.341 -0.004 0 1 DBAF C[C@H](N)C(=O)N[C@@H](C)C(=O)NCCc1cc(O)c(O)cc1O 209738439 RVSAVAFXZFSSFB-YUMQZZPRSA-N 311.338 -0.686 0 1 DBAF CCc1cc(CC)n([C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2C)n1 618013559 RCYOPRNBPFZRGB-GMXVVIOVSA-N 306.370 -0.125 0 1 DBAF CN(C)CCCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO 4245672 YXBQLONCIPUQKO-KVSVUVNWSA-N 305.371 -0.447 0 1 DBAF N[C@H](CSc1cc(C[C@@H](N)C(=O)O)ccc1O)C(=O)O 27736420 MSZKRQSMJTZFGG-HTQZYQBOSA-N 300.336 -0.149 0 1 DBAF CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2 101586804 JNUXEQQVZXHXRT-UHFFFAOYSA-N 314.319 -0.253 0 1 DBAF COc1ccccc1Cn1nnc2c(C(N)=O)ncn2c1=O 139891195 JKIHLFPYMZGFIX-UHFFFAOYSA-N 300.278 -0.558 0 1 DBAF CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C)C12CCN(C(=O)OC)CC2 299852026 MFCZUFGOKXZDBY-NXEZZACHSA-N 314.338 -0.400 0 1 DBAF Cc1cnc(C(=O)N(C)C[C@@H]2NC(=O)[C@H]3SCC[C@@H]3N2)cn1 618013132 BNKWEIFZNCAENO-DLOVCJGASA-N 321.406 -0.223 0 1 DBAF Nc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1772624005 LAVLZYWRNNJKOB-HTVVRFAVSA-N 322.346 -0.160 0 1 DBAF Cn1ccc2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857602021 ITDRXDTWCNITTA-FRJWGUMJSA-N 319.321 -0.883 0 1 DBAF COCCNC(=O)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CO)nn1 2356301278 TUPSZVMDCIITJG-UBHSHLNASA-N 323.397 -0.757 0 1 DBAF CC(C)NC(=O)NC[C@@H]1OC[C@@H](NC2CCN(C)CC2)[C@@H]1O 2356448624 JTVNSTMLJILXGM-RDBSUJKOSA-N 314.430 -0.494 0 1 DBAF O=C1CC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21 2356608637 RRWGQAMZCVWION-VJQRDGCPSA-N 324.329 -0.479 0 1 DBAF CN(C)CCCO[C@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]12 3871524 YXBQLONCIPUQKO-QNWJLWSRSA-N 305.371 -0.447 0 1 DBAF C/C=C/Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 33985634 QJEHCYLNRGMEMP-YEZPCYKBSA-N 320.349 -0.256 0 1 DBAF NC[C@@H]1O[C@H](Cc2cc(CN3CCNCC3)on2)CC[C@H]1O 2356287416 IOVHJYIGIGEYPJ-CFVMTHIKSA-N 310.398 -0.511 0 1 DBAF C[C@@H]1N=c2c(O)c3c4c5c2[C@@H](CCN5[C@@H](C(=O)O)CC=4C=N3)N1 2356469990 KJCDJSBKHGBMGO-NBEYISGCSA-N 312.329 -0.064 0 1 DBAF O[C@@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@H]1N1CCOCC1 2356812047 BHVNHXGTBVOMHG-LJIZCISZSA-N 321.377 -0.643 0 1 DBAF CSCc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 6485380 FRHBXHHSICTJEB-DJLDLDEBSA-N 304.393 -0.243 0 1 DBAF CC(C)[C@@](O)(C(=O)O[C@@H]1CCN2CC[C@H](CO)[C@H]12)[C@H](C)O 29325681 VHBFIBCAIUIJQC-BGPZULBFSA-N 301.383 -0.247 0 1 DBAF OC[C@@H]1O[C@H](n2cnc3c(NO)cc(Cl)nc32)[C@H](O)[C@@H]1O 34633650 CDHXBTRAVMKHBY-GWUQXTJUSA-N 316.701 -0.503 0 1 DBAF C[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 38604754 WXBCRKUQRVVFDZ-IMURRGPOSA-N 312.318 -0.867 0 1 DBAF CSC[C@]1(O)CN(Cc2c[nH]c3c(O)ncnc23)C[C@@H]1O 1772650207 ZEGPJIDHJRYULC-TVQRCGJNSA-N 310.379 -0.066 0 1 DBAF COCC(=O)NC[C@@H]1OC[C@H](NCc2ccc(OC)cc2)[C@H]1O 2356287217 FETQARXMLXMLRQ-OFQRWUPVSA-N 324.377 -0.324 0 1 DBAF O=C(c1cccc(F)c1)N1CCN2C(=O)N(CCO)C(=O)[C@H]2C1 5434129 USWWXLLRIBILJX-GFCCVEGCSA-N 321.308 -0.093 0 1 DBAF biogenic CCC(=O)OC[C@@H](CO)OCn1cnc2c(F)nc(N)nc21 5964780 VWHTVCQLYHRRAN-SSDOTTSWSA-N 313.289 -0.164 0 1 DBAF OC[C@@H]1O[C@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O 36272428 SWFAKCMFQWMXCM-YTDXRRJTSA-N 307.310 -0.988 0 1 DBAF Nc1nccc2c1ncn2C[C@H](CO)OCP(=O)(O)O 40940190 VMSMFSYUPGEFIX-SSDOTTSWSA-N 302.227 -0.474 0 1 DBAF CC(=C/C(=O)O)/C=C/[C@@]1(O)[C@@]2(C)C(=O)O[C@]1(C)C[C@H](O)[C@H]2O 238783552 GEEFIZNKWFRPBI-KIRITSJKSA-N 312.318 -0.248 0 1 DBAF NCCCC[C@H](NC(=O)C1CCNCC1)c1nnc(CN)o1 13478149 ZWBUDPLLCGCUNN-NSHDSACASA-N 310.402 -0.186 0 3 DBAF C/C=C1/C(=O)O[C@@]23C=C[C@H]4[C@@H](C(=O)OC)[C@H](O)O[C@@H](O[C@H]12)[C@H]43 5132718 UEOKCUGZTJHPBW-FNIPEDCFSA-N 308.286 -0.107 0 1 DBAF [O-][N+]1=C2CCc3nonc3[C@@]2(O)[C@H]2CCC[C@@]21N1CCOCC1 101623588 HMPOXIXECQTLTG-TUKIKUTGSA-N 320.349 -0.003 0 1 DBAF Nc1nc(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)cc1Br 27757481 PRZSRYXMWVXUDJ-CVTKMRTPSA-N 306.116 -0.771 0 1 DBAF Cc1nc2n(C)c3[nH]cnc3c(=O)n2c1CC[C@H](N)C(=O)O 14884816 VQTPDRFJUTXHAT-ZETCQYMHSA-N 304.310 -0.438 0 1 DBAF biogenic CC(=O)N[C@@H]1[C@@H](O)[C@H](N)[C@@H](CO)O[C@H]1OCc1ccccc1 27305594 SDTSVIDVWTWQEF-ARILJUKYSA-N 310.350 -0.887 0 1 DBAF Cc1nn(-c2ccccc2)nc1CN1C[C@H](O)[C@H](O)[C@H]1CO 40411316 AZDVQGQXAZZHSE-QLFBSQMISA-N 304.350 -0.526 0 1 DBAF Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1F 95862966 WDDPHFBMKLOVOX-SUNGNLGOSA-N 303.681 -0.349 0 1 DBAF CNS(=O)(=O)NCc1nc2cc(F)cc(C(=O)O)c2[nH]1 586942680 OPPQYMIEEKAZFO-UHFFFAOYSA-N 302.287 -0.046 0 1 DBAF CC(C)CC(=O)N[C@H]1[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12 40918730 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0 1 DBAF C[C@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@]2(O)/C=C/C(=C\C(=O)O)CO 238782099 LYUJWBPVDZIFEZ-UHANWEPWSA-N 312.318 -0.247 0 1 DBAF COCC(=O)NC[C@@H]1OC[C@@H](NCc2ccc(C)cc2)[C@H]1O 2356302153 MXIIOEKZAYMDBH-IJEWVQPXSA-N 308.378 -0.024 0 1 DBAF O=C(C=Cc1ccccc1)O[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1O 2356489933 POOVYWIYTSHEES-MYBUGEPTSA-N 310.302 -0.957 0 1 DBAF CCCS(=O)(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCC(=O)OC 2356834607 KDATUFJJXLSNBY-PKZYVASSSA-N 323.367 -0.960 0 1 DBAF COC(=O)c1cc(C)c(C)cc1N[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17020779 AJUFVHRHPKTUCB-MQYQWHSLSA-N 311.334 -0.059 0 1 DBAF NC(=S)c1cn([C@@H]2O[C@@H](CO)C[C@@H]2O)c2ncnc(N)c12 27413879 GKRQQOQNGVNGLM-AHCWWPBBSA-N 309.351 -0.712 0 1 DBAF CCC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NC)CC[C@@H]21 95886728 SPWLKPAEINKAPM-MROQNXINSA-N 314.382 -0.332 0 1 DBAF CN1CCN(c2ccc3nc([C@H](O)[C@H](O)C(=O)O)[nH]c3c2)CC1 586893091 UQFWNIYKVXWMSQ-OLZOCXBDSA-N 320.349 -0.206 0 1 DBAF CC(=O)CCC(=O)N[C@@H]1CCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]12 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DBAF CC(C)C(=O)NCCNC[C@@H](O)COc1ccccc1C(N)=O 27180597 MOOXNZCGNLVOCG-GFCCVEGCSA-N 323.393 -0.113 0 1 DBAF CSC[C@H](CNCc1c[nH]c2c(=O)[nH]cnc12)[C@H](O)CO 117609951 WFVWGCCKITWGOG-VHSXEESVSA-N 312.395 -0.327 0 1 DBAF COCC(=O)N1C[C@H]2COCCN2C2(CN(CC(C)C)C2)C1 2356461600 MTVVEFMJBNDASW-AWEZNQCLSA-N 311.426 -0.114 0 1 DBAF C[C@H]1C(/C=C/COC(N)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 26281997 GYAPBCNTEZOIJL-ZCGBZYJVSA-N 310.306 -0.166 0 1 DBAF C[C@@]1(O)[C@@H](CO)O[C@H](n2cnc3c(NC4CC4)ncnc32)[C@@H]1O 49031760 XCGLAYPBHOBOFZ-DURYJLSESA-N 321.337 -0.598 0 1 DBAF O=C(O)c1ccc(NCC2=N[C@@H]3C(=O)N=C(O)N[C@@H]3N2)cc1 84732372 PDBUNWHABMRVDN-UWVGGRQHSA-N 303.278 -0.463 0 1 DBAF C[C@@]1(C(=O)N[C@@H](CCCCN)C(=O)O)CCCN1C(=O)CN 653762864 XABSGSYVGBJPSY-HZMBPMFUSA-N 314.386 -0.975 0 1 DBAF C=C(NC(=O)[C@@H](CC(C)C)NC(=O)CN)[P@@](=O)(O)OC 13366781 AEMANCFFPKYKRB-SECBINFHSA-N 307.287 -0.105 0 1 DBAF biogenic,in-vitro CSC[C@@H](CNCC1=CN=C2C(=O)N=CN=C12)[C@@H](O)CO 169708428 JQJAGWDLRPHAJY-ZJUUUORDSA-N 310.379 -0.744 0 1 DBAF COC1=CC(=O)N(C(=O)/C=C2\C[C@@](CO)(OC)C(=O)N2C)C1 238766527 DTEVPNMWZGTXEG-MDDUGHTDSA-N 310.306 -0.991 0 1 DBAF CS[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O 653850207 XLEXKYFCNHSHPF-NFNBNWGISA-N 301.303 -0.513 0 1 DBAF CSC[C@H]1N[C@H](Cc2c[nH]c3c(O)ncnc23)[C@@H](O)[C@@H]1O 1772586756 WQYPXMQIKICDEI-GAJNKVMBSA-N 310.379 -0.369 0 1 DBAF CC=C[S@](=O)C[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 2356384158 LMNDKWXDMBGGAL-RDLWGGRYSA-N 306.340 -0.970 0 1 DBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NC2CCN(C)CC2)[C@@H]1O 2356697509 JKPGFJMLIWMYMB-YXMSTPNBSA-N 322.409 -0.099 0 1 DBAF Nc1c(OS(=O)(=O)O)cccc1/C(O)=C\[C@@H](N)C(=O)O 238769540 UCEHKYUXXMCHPY-LTYDNXFVSA-N 304.280 -0.239 0 1 DBAF C[C@@]1(O)CCC(=O)[C@@]2(C)C[C@@H](O)C3=C(CO)C(=O)O[C@@]3(C1)O2 15199211 UTMMQAKYUSCCMW-QUAZDUCUSA-N 312.318 -0.428 0 1 DBAF biogenic O[C@@H]1[C@H](O)[C@@](O)(CN2CCC[C@@H]2c2cccnc2)OC[C@H]1O 2356559960 QCAUJAGNHKVCGL-NIFZNCRKSA-N 310.350 -0.980 0 1 DBAF C[C@@H]1O[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 2356669987 VEGOPIRPQIZFRD-VRCFELQOSA-N 310.302 -0.224 0 1 DBAF O=CN(Cc1nnn[nH]1)[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1 13756244 XNQLDVOJORUSOC-VLEAKVRGSA-N 308.342 -0.611 0 1 DBAF CCCc1cn([C@@H]2[C@H](O)[C@H](CO)O[C@H](SC)[C@@H]2O)nn1 40526134 BPLPAEXIUKSCIA-VSSNEEPJSA-N 303.384 -0.426 0 1 DBAF N=C(N)NC(=O)c1nc(-c2ccc3c(c2)CCO3)c(=N)[nH]c1N 1857599103 MEKRPVRSPDMWOU-UHFFFAOYSA-N 313.321 -0.303 0 1 DBAF COCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc12 2356721210 XZDCHQRYXMVBHS-LYYZXLFJSA-N 323.345 -0.240 0 1 DBAF CCCN1[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@@H](O)[C@@H](O)[C@H]1CO 27089473 JQHYCYNRGZMDFL-ZJNJWXDTSA-N 308.338 -0.899 0 1 DBAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)ccc1O 238747656 FEAPJJRCMGDRGZ-DHGKCCLASA-N 316.306 -0.766 0 1 DBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC(=O)NC(C)C)[C@H]2O)c1 2356595384 FKZOOWOMAOFOMN-LBELIVKGSA-N 310.354 -0.075 0 1 DBAF COc1cc(C(C)=CC(=O)OC[C@@H](O)[C@H](O)CO)oc(=O)c1 2356719286 UGOFETTZSAYSFH-GHMZBOCLSA-N 314.290 -0.691 0 1 DBAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C2(CC[C@]3(O)[C@H]1C5)NN2 169358273 SNFNNNDMRWKDST-MPESAESLSA-N 315.373 -0.020 0 1 DBAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCOCC1 3905696 CWGBZPDGBSWHAV-RNJOBUHISA-N 319.361 -0.165 0 1 DBAF C[C@@H]1NC(=O)[C@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O 4260097 DHPIUQMVBWYWAX-JOYOIKCWSA-N 305.309 -0.003 0 1 DBAF biogenic O=c1ccn([C@@H]2C[C@H](O)[C@@H](CNCc3ccccc3)O2)c(=O)[nH]1 28526215 JFCBWRBGLGUNPH-GUTXKFCHSA-N 317.345 -0.025 0 1 DBAF CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc(O)cc1 13372182 QLDACILJKOVPDG-NDKCEZKHSA-N 314.290 -0.858 0 1 DBAF in-man CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)C[C@@H]1n1cc(F)c(=O)[nH]c1=O 31899997 IZNQGBYRARYNJL-UXCLJVHYSA-N 318.301 -0.890 0 1 DBAF CCOC(=O)[C@@]12O[C@H](CCC1=O)C(C(=O)OC)=C2C(=O)OC 102982015 AFWVZHOQIQXMOG-NXSYQRQQSA-N 312.274 -0.307 0 1 DBAF Nc1ncc(-c2ccccn2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 299868174 RBYQNKWUJJSDME-STRQVWJDSA-N 317.349 -0.365 0 1 DBAF CN(C)CCOc1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1 586888451 KGXUKQBHAGDTRZ-VXGBXAGGSA-N 309.322 -0.018 0 1 DBAF COc1cc2c3c(c1)O[C@@](CO)([C@H](O)[C@@H](O)[C@H](C)O)[C@@H](C2)C3=O 587452576 FIEZGBCPRPMAEN-SPWGOTKRSA-N 324.329 -0.724 0 1 DBAF CN(C)C(=O)NCc1cc2n(n1)CCN(C[C@H]1[C@H]3CNC[C@H]31)C2 1857590582 FMWSXBLPWQRXQN-QDMKHBRRSA-N 318.425 -0.065 0 1 DBAF N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccc(O)cc2)[C@H]2[C@H](C(=O)O)[C@H]21 202464839 UVWURBJBVZRMKJ-DMZJWBPISA-N 320.301 -0.377 0 1 DBAF Cc1cn([C@@H]2C=C[C@@H](COC(=O)CN(C)C)O2)c(=O)[nH]c1=O 3614172 KYXJGOBMPHVDKF-QWRGUYRKSA-N 309.322 -0.597 0 1 DBAF O=C(O)COc1cc(OC(C(=O)O)C(=O)O)cc(C(=O)O)c1 26578166 HZTBYYILFCYMKQ-UHFFFAOYSA-N 314.202 -0.235 0 1 DBAF O=C1C[C@@](CO)([C@@H](O)[C@@H](O)CO)Oc2c1ccc1c2CCCC1 587534739 XYWHIINZMIVRGS-BHYGNILZSA-N 322.357 -0.024 0 1 DBAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(C)C)[C@H](O)[C@@H]2O1 2356732785 XCRWJUTWCPRWQG-ZZVJUGKHSA-N 316.398 -0.577 0 1 DBAF O=c1ccc2ccc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1 2356759209 SBFTZUUHPXPXLH-NZNQWUEYSA-N 308.286 -0.692 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)C2)cc1Br 1572845 QHHYJBCNPLKREM-HAFWLYHUSA-N 305.128 -0.397 0 1 DBAF C[C@H](N[C@H](C(=O)O)[C@@H]1CCCN1)C(=O)N1CCC[C@@H]1C(=O)O 27517989 VJLQZOGJQSGWQV-MMWGEVLESA-N 313.354 -0.755 0 1 DBAF O=P(O)(O)OC[C@H](O)[C@@H](OCc1ccccc1)[C@H](O)CO 27848478 NJQQIRIKJARUSN-WOPDTQHZSA-N 322.250 -0.605 0 1 DBAF C[C@H]1COC(=O)[C@H](C)NC(=O)[C@H](C)COC(=O)[C@H](C)NC1=O 8622365 CXCPGYBADNWGDL-JXUBOQSCSA-N 314.338 -0.632 0 1 DBAF CC(=O)c1c(CS(=O)(=O)CCO)nc2ccccc2[n+]1[O-] 40465884 JBHHRHPNDHTMOP-UHFFFAOYSA-N 310.331 -0.022 0 1 DBAF N=c1[nH]c2nc(CCOCCOCCN)nc-2c(Cl)[nH]1 587246949 ZQQSZPPJEGUNHM-UHFFFAOYSA-N 300.750 -0.095 0 1 DBAF CC1(C)O[C@H]2CC[C@@H]1C[C@@H]2O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1857568379 JJKASVIWTBPVIC-YQAIDTGESA-N 318.366 -0.851 0 1 DBAF CCCC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O 5781634 HJDPVVLZVFWYGR-LPEHRKFASA-N 316.285 -0.333 0 1 DBAF CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1C 13151760 FIERZJTVSJNKHH-QTVXIADOSA-N 311.334 -0.682 0 1 DBAF OC[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)c2nc(CCc3ccccc3)cn21 169697530 MLRMIFDEZCZOAE-GBJTYRQASA-N 304.346 -0.030 0 1 DBAF CC=C1C(=O)O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@H](O)O[C@H](O[C@@H]12)[C@H]43 2356405452 UEOKCUGZTJHPBW-SZGMZWFJSA-N 308.286 -0.107 0 1 DBAF Nc1ncnc2c1ncn2[C@H]1COC[C@H]1OCP(=O)(O)O 26574528 KAGRQUVGZROPKP-NKWVEPMBSA-N 315.226 -0.500 0 1 DBAF C[C@@]1(C(=O)Nc2nn[nH]n2)CN(S(C)(=O)=O)c2ccccc21 621478130 BWAUBWUNQZDGIY-GFCCVEGCSA-N 322.350 -0.124 0 1 DBAF C=C(NC(=O)[C@H](CC(C)C)NC(=O)CN)[P@@](=O)(O)OC 13366778 AEMANCFFPKYKRB-VIFPVBQESA-N 307.287 -0.105 0 1 DBAF biogenic,in-vitro N[C@@H](Cc1ccc(O)c(SC[C@H](N)C(=O)O)c1)C(=O)O 27736425 MSZKRQSMJTZFGG-YUMQZZPRSA-N 300.336 -0.149 0 1 DBAF C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)CN1CCCCC1=O 40379911 GDZNXYMPHWIXDM-NEPJUHHUSA-N 310.398 -0.547 0 1 DBAF CN(C)S(=O)(=O)CCc1nc2ccc(-n3cnnn3)cc2[nH]1 586931462 CZECMMOKNANYTN-UHFFFAOYSA-N 321.366 -0.028 0 1 DBAF Oc1nc2c(c3cc4c(c(O)c13)OCO4)[C@H](O)[C@H](O)[C@H](O)C2 2356449717 VSEJCXBFXFEXPW-PFZYVWIYSA-N 307.258 -0.314 0 1 DBAF O[C@H]1[C@H](N2CCOCC2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccco1 2356841781 MHQVYWNOKDYADB-FQKPHLNHSA-N 310.350 -0.445 0 1 DBAF CC[S@@](=O)C[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 27715219 MPJQLRBTVRAESZ-HYAQNIEYSA-N 302.352 -0.738 0 1 DBAF CCO[P@](=O)(O)C[C@H](OCn1ccc(O)nc1=O)[C@H](C)O 253693231 VWOVZIYJQJUZNR-IUCAKERBSA-N 322.254 -0.106 0 1 DBAF O=C(O)C[C@@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O 8519801 JKPOWQGLUSUQGY-SNVBAGLBSA-N 319.273 -0.559 0 1 DBAF biogenic CCCn1c(=O)n([C@H]2C=C[C@H](CO)O2)c2nc(N)[nH]c(=O)c21 27103381 CFLMFOMDYRJBDB-HTQZYQBOSA-N 307.310 -0.676 0 1 DBAF NSc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F 27314431 AXUIWVOYTDTEKW-JTGULSINSA-N 315.330 -0.432 0 1 DBAF OC[C@H]1O[C@@H](CCn2cc(-c3ccccn3)nn2)[C@H](O)[C@@H]1O 28704822 NZPUSMPSUMGNLW-RFQIPJPRSA-N 306.322 -0.788 0 1 DBAF OC[C@@H]1O[C@H](c2nsc3c(O)nc(=S)[nH]c23)[C@@H](O)[C@H]1O 254073904 ANMZLGUZOQSFCR-PICIFPFTSA-N 317.348 -0.392 0 1 DBAF Cn1ccnc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@@H]1O 2356295775 JCPBJMFAZCMVGK-LPUQOGTASA-N 305.338 -0.568 0 1 DBAF O=C(NC[C@@H]1OC[C@H](NC2CCCC2)[C@@H]1O)N1CCOCC1 2356306122 DTOQIIFIWFJAHL-IHRRRGAJSA-N 313.398 -0.311 0 1 DBAF CSCc1cn([C@@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27872269 FRHBXHHSICTJEB-HLTSFMKQSA-N 304.393 -0.243 0 1 DBAF Oc1c(-n2ccnn2)cnn1-c1cc(N2CCOCC2)ncn1 204794810 NTIRTFLRBFAPSX-UHFFFAOYSA-N 314.309 -0.215 0 1 DBAF COC[C@@H]1C[C@H](NS(=O)(=O)c2c(C)noc2C)[C@H](O)[C@H]1O 2356425568 OIUYYPNCYNVLAS-NAKRPEOUSA-N 320.367 -0.674 0 1 DBAF COCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2ccccc12 2356721211 XZDCHQRYXMVBHS-OLMNGRFOSA-N 323.345 -0.240 0 1 DBAF Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cncn2)[C@@H]1O 2356745864 AMGUNIXYSUXJLU-RGDJUOJXSA-N 321.337 -0.302 0 1 DBAF O=C1N[C@H](C[C@@]2(O)C(=O)Nc3ccccc32)C(=O)N2CCC[C@@H]12 2356840503 MRTODJRLEATFDX-WQGACYEGSA-N 315.329 -0.294 0 1 DBAF NC(=O)CN1C(=O)[C@@H]2CN(C(=O)C3CCCCC3)CCN2C1=O 6137869 ASRKSWKSVGEZKN-NSHDSACASA-N 322.365 -0.473 0 1 DBAF biogenic CN1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO 95881827 INXWNUBULGNKSP-OYNZBZHQSA-N 317.389 -0.032 0 1 DBAF Nc1nc(Cl)nc2c1ncn2[C@H]1[C@@H](O)[C@H](O)[C@]2(CO)C[C@@H]12 118726640 ZPRWMVGQJGNLCO-ODEJWOKXSA-N 311.729 -0.663 0 1 DBAF OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)c2nc(CCc3ccccc3)cn21 169697532 MLRMIFDEZCZOAE-BYNSBNAKSA-N 304.346 -0.030 0 1 DBAF Cn1ccnc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@@H]1O 2356294801 DSHHDWLTVFRPND-LPUQOGTASA-N 305.338 -0.568 0 1 DBAF COc1ccc(C(=O)OC[C@]2(O)CO[C@H](O)[C@H]2O)cc1OC 2356634921 QJSRYIULQZEEDD-XBFCOCLRSA-N 314.290 -0.699 0 1 DBAF CC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(O)cc1 14855566 QLDACILJKOVPDG-QMVSFRDZSA-N 314.290 -0.858 0 1 DBAF endogenous,in-man N[C@@H](CCC(=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O 13514846 NHXCEHCKISFORA-QWRGUYRKSA-N 309.322 -0.903 0 1 DBAF endogenous,in-man CCO[P@](=O)(O)C[C@H](OCn1ccc(=O)[nH]c1=O)[C@@H](C)O 33496018 VWOVZIYJQJUZNR-BDAKNGLRSA-N 322.254 -0.518 0 1 DBAF COCCN[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2cccn2C)[C@H]1O 2356820134 FINSLXTTXGVYBS-QMIVOQANSA-N 311.382 -0.796 0 1 DBAF COCCNC(=O)[C@@H]1O[C@H](CCN2CCOCC2)CC[C@H]1O 2356873797 YIWZOKDATBHUMK-BFHYXJOUSA-N 316.398 -0.620 0 1 DBAF Cc1cn([C@@H]2C[C@H](SCCO)[C@@H](CO)O2)c(=O)[nH]c1=O 1862035 NZEUEGWIRIHOQF-UTLUCORTSA-N 302.352 -0.781 0 1 DBAF CSC[C@]1(O)CN(Cc2c[nH]c3c(=O)nc[nH]c23)C[C@H]1O 140864428 ZEGPJIDHJRYULC-NOZJJQNGSA-N 310.379 -0.478 0 1 DBAF CC=C[S@](=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 2356384162 LMNDKWXDMBGGAL-VQXVYSPMSA-N 306.340 -0.970 0 1 DBAF CN1C(=O)Nc2ccccc2[C@@]12NC(=O)N(CC(=O)O)C2=O 13455858 ZULHEGWJUUZXPS-CYBMUJFWSA-N 304.262 -0.047 0 1 DBAF Cc1nc2ncnn2c2c1CCN2CCCN(CCO)CCO 28009358 QIWBIJQNZSSVMN-UHFFFAOYSA-N 320.397 -0.528 0 1 DBAF O=P(O)(O)C(O)(Cc1cn2ccccc2n1)P(=O)(O)O 39091765 GSWUBXXDSFSFSY-UHFFFAOYSA-N 322.150 -0.122 0 1 DBAF OC[C@H]1O[C@@H](Oc2ccc(C(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O 169692565 CTSQJBIPBBWPLN-BZNQNGANSA-N 306.261 -0.197 0 1 DBAF C[C@@H]1N=c2c(O)c3c4c5c2[C@H](CCN5[C@@H](C(=O)O)CC=4C=N3)N1 2356469989 KJCDJSBKHGBMGO-CNUIFLNQSA-N 312.329 -0.064 0 1 DBAF CC(=O)O[C@@H]1[C@H](O)C=C[C@@H](O)[C@]1(O)COC(=O)c1ccccc1 2356634775 NGBFUIVXAMJSQR-IXYNUQLISA-N 322.313 -0.202 0 1 DBAF CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(O)cc1 14855563 QLDACILJKOVPDG-HTOAHKCRSA-N 314.290 -0.858 0 1 DBAF endogenous,in-man Nc1nc(O)c2nnn(COCCCCP(=O)(O)O)c2n1 13604186 ORKGRMGLMOIQME-UHFFFAOYSA-N 318.230 -0.559 0 1 DBAF NC(=O)c1csc([C@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]3[C@@H]2O)n1 17140310 QBHWWMZXXHSMPP-BWBBJGPYSA-N 322.235 -0.441 0 1 DBAF O=c1ccn([C@H]2C[C@H](O)[C@H](CNCc3ccccc3)O2)c(=O)[nH]1 40743191 JFCBWRBGLGUNPH-KCQAQPDRSA-N 317.345 -0.025 0 1 DBAF 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Cn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc21 13833554 LRXOATABQLNHED-UHFFFAOYSA-N 322.302 -0.136 0 1 DBAF Cc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(C)C3)C2=O)o1 2356293561 IPSGBFHOGRQRDX-WCQYABFASA-N 319.361 -0.424 0 1 DBAF CO[C@@H](CCO)[C@H](O[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1)[C@H](C)O 2356378381 IQKYLKZQFZRDDZ-AXJHINFJSA-N 308.371 -0.339 0 1 DBAF O=C1O[C@@H]2[C@H](OC1=Cc1ccc(O)cc1)O[C@H](CO)[C@H](O)[C@H]2O 2356536871 SVRMKLADDRLSAP-GEJOOGBSSA-N 324.285 -0.886 0 1 DBAF CC=C[S@](=O)C[C@@H](NC(=O)[C@H](N)CCC(=O)O)C(=O)O 2356693935 REAVFUKKZHDQMH-UWCLWIGYSA-N 306.340 -0.970 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1-c1ccccc1 5706921 GLRAEFXZTFJYRZ-AVGNSLFASA-N 304.302 -0.156 0 1 DBAF CC(=O)N[C@@H]1[C@@H](OC2CCCCC2)O[C@@H](CO)[C@H](O)[C@H]1O 12379501 FDLAXPMYQUZWTM-PEDHHIEDSA-N 303.355 -0.721 0 1 DBAF biogenic CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](N)[C@H]1O 27077023 SDTSVIDVWTWQEF-KHMAMNHCSA-N 310.350 -0.887 0 1 DBAF OC[C@@H]1O[C@H](n2cnc3c(NC4CC4)ncnc32)[C@@H](O)[C@@H]1O 28771016 SWFAKCMFQWMXCM-DTITTZBUSA-N 307.310 -0.988 0 1 DBAF CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](N)[C@H]1O 40479311 SDTSVIDVWTWQEF-ZQNQSHIBSA-N 310.350 -0.887 0 1 DBAF NC1=NC(=O)C([C@H]2CCNC(=O)C3=NC(Br)=C[C@H]32)=N1 100032696 QPCBNXNDVYOBIP-WHFBIAKZSA-N 324.138 -0.275 0 1 DBAF in-vivo C[C@@H]1CC[C@]23OC(=O)[C@]4(O)O[C@@H](C[C@]142)[C@@]1(O)C(=O)OC[C@]13C 2356500637 YUHGKFNPDNMLHL-IMVWSIFOSA-N 310.302 -0.516 0 1 DBAF COC[C@@H]1C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](O)[C@@H]1O 2356518138 GXOLGDUPNRXWOM-KNDHEWATSA-N 319.354 -0.139 0 1 DBAF CCCCC[C@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 12153262 PDTNYXYWXDHHEM-GHEKHTLGSA-N 308.371 -0.866 0 1 DBAF endogenous,in-man Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)O2 587403588 IUSBNKFTXLTGQE-OSHDJZDNSA-N 311.334 -0.625 0 1 DBAF CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C3CCCCC3)C2)C1=O 2356291141 LTFUXXBEIYRRRW-QWHCGFSZSA-N 307.394 -0.193 0 1 DBAF O=C(C=Cc1ccccc1)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356773567 CJGRGYBLAHPYOM-HUGQBSPZSA-N 310.302 -0.957 0 1 DBAF O=P(O)(O)OC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](O)CO 40514476 NJQQIRIKJARUSN-UTUOFQBUSA-N 322.250 -0.605 0 1 DBAF CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]41C 103110485 RYEFFICCPKWYML-ZSAQFGMCSA-N 310.302 -0.867 0 1 DBAF C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CCP(C)(C)=O)C(=O)O 2356341838 YGNXEZOPSLBXAG-XHNCKOQMSA-N 321.314 -0.580 0 1 DBAF C[C@@H]1C(=O)C[C@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@H](C)[C@@]21COC1=O 5848986 PKSKJUUWVGTFQJ-KTBXPGAHSA-N 310.302 -0.818 0 1 DBAF OC[C@@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](O)[C@@H]1O 6865177 HJXWZGVMHDPCRS-FULWYAMNSA-N 321.120 -0.255 0 1 DBAF CC(C)N1C(=O)[C@H]2CN(C(=O)C3CCNCC3)CCN2C1=O 12605068 PTOJYQODBIATSU-GFCCVEGCSA-N 308.382 -0.131 0 1 DBAF biogenic Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cncn2)[C@H]1O 2356745863 AMGUNIXYSUXJLU-POQQGIQPSA-N 321.337 -0.302 0 1 DBAF CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](N)[C@H]1O 27077029 SDTSVIDVWTWQEF-FQKPHLNHSA-N 310.350 -0.887 0 1 DBAF C[C@@H]1CC[C@@]2(O)[C@@]13C[C@@]1(O)O[C@H](OC[C@@]2(C)[C@@]1(C)O)[C@@H]3O 101666974 NMVDVMIPBSSDSI-GLPXPGTLSA-N 300.351 -0.269 0 1 DBAF CC=C[S@](=O)C[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(C)=O 2356705124 WFFOGJXFYBCBMU-ZLMDCXFVSA-N 304.368 -0.465 0 1 DBAF Cc1nc(S[C@H](C)C(=O)O)c2c(=O)n(C)c(=O)n(C)c2n1 4960336 ZTNVEDCHHNXEIJ-RXMQYKEDSA-N 310.335 -0.099 0 1 DBAF CN1CNc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O 103234647 CNSCONHVBQJXDB-UHFFFAOYSA-N 311.772 -0.009 0 1 DBAF COc1cccc(S(=O)(=O)N2CCO[C@@](C)(C(N)=O)C2)c1 299850397 CSLRCVAIFUTVIR-CYBMUJFWSA-N 314.363 -0.040 0 1 DBAF CN(C)S(=O)(=O)NCCN1C(=O)N[C@]2(CC2(C)C)C1=O 299872090 ZYESBZMYSBZXCO-LLVKDONJSA-N 304.372 -0.897 0 1 DBAF C[C@@H]1C[C@H](O)[C@]2(O)C(=O)c3c(O)cccc3C[C@@]2(CO)[C@H]1O 2356865673 WLNZHXKQQJGSEZ-MYUAPGIWSA-N 308.330 -0.398 0 1 DBAF Cc1cn([C@H]2C[C@@H](OCP(=O)(O)O)CO2)c(=O)[nH]c1=O 33817864 ICGMUOZWOCLUNS-HTQZYQBOSA-N 306.211 -0.716 0 1 DBAF O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(CCCN4CCOCC4)C(=O)[C@@H]13)O2 100067836 UUKNQAYEDYLCKR-BCUIYNNISA-N 322.361 -0.425 0 1 DBAF OCCCCCC=C1C[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356485183 WLFCLIWBAYKFTC-ZLCQRPCESA-N 318.366 -0.946 0 1 DBAF CC(C)=CC/C=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15119941 BHPXBBXWEPCSOK-RRIDHZAASA-N 316.350 -0.368 0 1 DBAF endogenous,in-man CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C2(CC[C@]3(O)[C@H]1C5)NN2 29468393 SNFNNNDMRWKDST-MEYUZBJRSA-N 315.373 -0.020 0 1 DBAF C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](NCc2nnnn2C(C)(C)C)O1 40585149 YMBKVRFGNKPOPI-LYIQGSDWSA-N 312.418 -0.056 0 1 DBAF CO[C@H]1O[C@H](CNCc2ccc(Cl)cc2)[C@@H](O)[C@H](O)[C@@H]1O 96174812 UOQUWMZBAWRMFM-DGTMBMJNSA-N 317.769 -0.116 0 1 DBAF CC(=O)CCCNC(=O)[C@]1(C)CCN2C(=O)[C@H](C)NC(=O)[C@H]2C1 2356798702 SUEITZDEFMXEAW-HWWQOWPSSA-N 323.393 -0.013 0 1 DBAF Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1F 5760032 WDDPHFBMKLOVOX-YBPRVYMYSA-N 303.681 -0.349 0 1 DBAF Nc1nc2c(ncn2CCSCP(=O)(O)O)c(=O)[nH]1 28226358 MKSGGNLHIZUTKC-UHFFFAOYSA-N 305.256 -0.430 0 1 DBAF NC(=O)C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 50027132 RGGVDKVXLBOLNS-CMPLNLGQSA-N 318.333 -0.518 0 1 DBAF endogenous,in-man O=c1c(-c2ccccc2)c(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 95564033 VXNAYNNSXKZXEK-XKVFNRALSA-N 319.313 -0.168 0 1 DBAF CC=C[S@](=O)C[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O 2356693933 REAVFUKKZHDQMH-UAXAAPNGSA-N 306.340 -0.970 0 1 DBAF CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1F)C(=N)N 13800568 ITZGDEURFAXXPO-UHFFFAOYSA-N 303.319 -0.763 0 1 DBAF C[C@H]1COC(=O)[C@@H](C)NC(=O)[C@@H](C)COC(=O)[C@@H](C)NC1=O 169362662 CXCPGYBADNWGDL-AXTSPUMRSA-N 314.338 -0.632 0 1 DBAF CC(C)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](C)N)C(=O)O 2356390883 MDNAVFBZPROEHO-HBNTYKKESA-N 316.402 -0.827 0 1 DBAF OC[C@@H]1O[C@](O)(CN2CCC[C@@H]2c2cccnc2)[C@@H](O)[C@@H]1O 2356443401 KOTOXVXPJZDVFT-QKGCVVFFSA-N 310.350 -0.980 0 1 DBAF C[C@@H]1C[C@H](O)[C@]2(O)[C@@]13CC(=O)OC[C@@]2(C)[C@@](C)(O)[C@@H](O)C3 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Cc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857555430 XFRJYKKTZCMOKF-SDBHATRESA-N 318.333 -0.157 0 1 DBAF NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1 13800465 PZBIVCGULFOUOI-UHFFFAOYSA-N 322.350 -0.235 0 1 DBAF CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N(C)C)[C@H]1O 14418165 FVAFDWFKXAPLDQ-IDTAVKCVSA-N 322.369 -0.927 0 1 DBAF biogenic COC[C@@]1(C)O[C@@](C)(n2ccc(=O)[nH]c2=O)[C@](C)(N)[C@]1(C)O 95535582 TYSUFIDUHSZYDC-AAVRWANBSA-N 313.354 -0.887 0 1 DBAF C[C@H]1CC[C@H](O)[C@]2(CO)[C@@H](O)[C@@H](O)[C@H]3[C@H](O)[C@@]12OC3(C)C 238744833 CWVDPLZZDOZUHC-VPDMJGIVSA-N 302.367 -0.984 0 1 DBAF Nc1nc(N)c2ncn(C[C@H](CF)OCP(=O)(O)O)c2n1 1545118 GFVHBMMZFJJYDN-YFKPBYRVSA-N 320.221 -0.519 0 1 DBAF NC(=S)c1cn([C@@H]2O[C@H](CO)C[C@@H]2O)c2ncnc(N)c12 27413890 GKRQQOQNGVNGLM-CHCRABLZSA-N 309.351 -0.712 0 1 DBAF Cn1ccnc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O 2356294795 DSHHDWLTVFRPND-CYDRSHDDSA-N 305.338 -0.568 0 1 DBAF CC=C[S@](=O)C[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 2356384160 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COC(=O)[C@H](Cc1ccccc1OC)NC(=O)[C@@H](N)CC(=O)O 27422457 VNDOQGWGOYFDOR-QWRGUYRKSA-N 324.333 -0.303 0 1 DBAF Cn1cc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cccn3)[C@@H]2O)cn1 2356655629 JGPDPAMQRVSOEB-RGDJUOJXSA-N 305.338 -0.568 0 1 DBAF Cc1cn([C@H]2C[C@@H]3O[P@@](=O)(O)OC[C@@H]3O2)c(=O)[nH]c1=O 1578903 QSJFDOVQWZVUQG-BIIVOSGPSA-N 304.195 -0.352 0 1 DBAF endogenous,in-man O=C(O)CC[C@@H](NC(=O)[C@H]1Oc2ccccc2NC1=O)C(=O)O 45495277 FQOZEECFAJQWSK-KCJUWKMLSA-N 322.273 -0.180 0 1 DBAF COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1C 70451019 OVFYFAUQNYAGFX-HPCHECBXSA-N 300.307 -0.818 0 1 DBAF biogenic,in-vitro CCO[P@](=O)(O)C[C@@H](OCn1ccc(=O)[nH]c1=O)[C@@H](C)O 33496016 VWOVZIYJQJUZNR-RKDXNWHRSA-N 322.254 -0.518 0 1 DBAF CC(C)NC(=O)NC[C@@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O 2356287867 QYDZLDCLDUNLER-AGIUHOORSA-N 300.403 -0.836 0 1 DBAF Cc1cccc(C)c1C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356508801 QQHRYSLWMCEKRX-BJEMGHAFSA-N 312.318 -0.740 0 1 DBAF 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319.361 -0.424 0 1 DBAF Cc1cccc(C)c1C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356508802 QQHRYSLWMCEKRX-HJPYRHJCSA-N 312.318 -0.740 0 1 DBAF CS[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)c2ccccc2)[C@@H]1O 28111727 DSWQBYQHKBAXDG-HXNLIRTISA-N 313.375 -0.413 0 1 DBAF CCCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 34350890 WWILBNYUNBTULQ-OJPPFWEXSA-N 309.326 -0.740 0 1 DBAF COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1 58638839 KDOXKRDIRCHNDT-YODMDTAWSA-N 310.302 -0.636 0 1 DBAF in-vitro CCCCC[C@@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 86022440 PDTNYXYWXDHHEM-LEZGYBIHSA-N 308.371 -0.866 0 1 DBAF in-man C[C@@H]1C(=O)C[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@H](C)[C@@]21COC1=O 6441948 PKSKJUUWVGTFQJ-RGUYXYRNSA-N 310.302 -0.818 0 1 DBAF biogenic,in-vitro O=C1CCc2c(cccc2NC(=O)CN(CCO)CCO)N1 84668151 PWCUTDTXZIAJQP-UHFFFAOYSA-N 307.350 -0.204 0 1 DBAF C[C@H](O)CCCC=CC(=O)O[C@H]1[C@@H](O)[C@H]2OC[C@@H](O2)[C@H]1O 2356533958 VHYHVKOVKKLPQI-DKJIJZLBSA-N 302.323 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C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(N)ncnc2[nH]1 586938401 JGEADRXUWSQQRO-LURJTMIESA-N 322.354 -0.292 0 1 DBAF CC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCC(C)CC2)[C@H](O)[C@H]1O 2356846679 OPMGUQICMMSFTN-DHMWGJHJSA-N 314.382 -0.740 0 1 DBAF Nc1ncnc2c1ncn2Cc1cn(CCP(=O)(O)O)nn1 64549808 KJSKXCRHFCZBOJ-UHFFFAOYSA-N 324.241 -0.774 0 1 DBAF O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(CN3CCOCC3)cc2[nH]1 586888221 JGXHFUZZSKACAO-CHWSQXEVSA-N 321.333 -0.126 0 1 DBAF CN(C)C[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@@H]1O 2356656404 TWLBYNXHIYLFAU-GGUBGCTKSA-N 314.382 -0.917 0 1 DBAF O[C@@H]1[C@@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@@H]1N1CCOCC1 2356821511 GBNAGNZJCXGPRO-JJTUDDRGSA-N 320.389 -0.038 0 1 DBAF CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](N)[C@H]1O 40479308 SDTSVIDVWTWQEF-JARUQAPTSA-N 310.350 -0.887 0 1 DBAF COc1cc2c3c(c1)O[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)[C@@H](C2)C3=O 587455509 NWGFWHVSEHNSCD-GDGHPNEBSA-N 324.329 -0.725 0 1 DBAF COCC(=O)NC[C@@H]1OC[C@H](NCc2ccc(C)cc2)[C@@H]1O 2356302152 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314.323 -0.700 0 1 DBAF Cc1cc(C(=O)N[C@@H]2[C@H](c3cncnc3)C[C@@H](O)[C@H]2O)n(C)n1 2356286621 ITUNUCKQJCADTH-IGHBBLSQSA-N 317.349 -0.474 0 1 DBAF C[C@H]1CC=CC(=O)O[C@H](C)C[C@H](O)C(=O)C[C@H](O)C(=O)O1 2356525590 UPKYFPVASUJJTL-WYFGTUCQSA-N 300.307 -0.119 0 1 DBAF COCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356596713 QBIDQPDUZLCEHW-XHJNMGKDSA-N 300.307 -0.988 0 1 DBAF CC(=O)N1CCN2C(=O)[C@H](Cc3cccs3)NC(=O)[C@H]2C1 4260178 ZKAYUEVDVFYVEA-NWDGAFQWSA-N 307.375 -0.152 0 1 DBAF biogenic COC(=O)CCCC(=O)Nc1nnc(S(N)(=O)=O)s1 13726016 AAFRHFWRNUIKHG-UHFFFAOYSA-N 308.341 -0.533 0 1 DBAF CO[C@H](C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 32138290 ZTVXTIFPOANESN-KZZVGLOUSA-N 324.337 -0.668 0 1 DBAF CCc1nc(NN2C(=O)C=C(C)C2=O)ncc1-c1nnn(C)n1 13818220 OZUGKXALESTLHD-UHFFFAOYSA-N 314.309 -0.129 0 1 DBAF CNC(=O)c1nc2nc(-c3ccc4n[nH]nc4c3)cc(=O)n2[nH]1 219605149 FFVIDUWVFURSQD-UHFFFAOYSA-N 310.277 -0.285 0 1 DBAF COC[C@H](OC(C)=O)[C@H](O)[C@H](OC)[C@@H](COC(C)=O)OC 2356541041 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CCC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NC)CC[C@@H]21 95886733 SPWLKPAEINKAPM-QNWHQSFQSA-N 314.382 -0.332 0 1 DBAF CCCNc1cc(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O 28525690 IYBNQKXXZZXRAH-GDECHXLSSA-N 307.310 -0.952 0 1 DBAF CC1(C)[C@H]2CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1C2 34424231 ATKXBUNPUFHUHF-CLYJXRMCSA-N 314.378 -0.205 0 1 DBAF CO[C@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H](O)[C@H](O)[C@@H]1O 96174752 ISPPIGSTMGYXLK-MRLBHPIUSA-N 321.333 -0.601 0 1 DBAF Cc1c(O)c(=O)ccn1CCC(=O)NCCCC[C@H](N)CN 1772640354 QVRRTMNKACJJPP-LBPRGKRZSA-N 310.398 -0.175 0 1 DBAF Cc1ccc(CN[C@@H]2CO[C@@H](CNS(C)(=O)=O)[C@@H]2O)cc1 2356287504 KUEOHQTYQGYWKE-HZSPNIEDSA-N 314.407 -0.238 0 1 DBAF CO[C@@H](CCO)[C@H](O[C@H]1C[C@@H](OC)[C@H](O)[C@H](C)O1)[C@H](C)O 2356378383 IQKYLKZQFZRDDZ-ISCIKXKRSA-N 308.371 -0.339 0 1 DBAF COc1ccccc1NS(=O)(=O)c1c(N)[nH]c(=O)[nH]c1=O 15952729 QJRSLGISKUJFDZ-UHFFFAOYSA-N 312.307 -0.545 0 3 DBAF Cc1cnc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c1 58626802 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317.349 -0.389 0 1 DBAF O=C(c1cccs1)N1CCN2C(=O)N(CCO)C(=O)[C@H]2C1 5415770 VVWPEXPZQPYTRR-SECBINFHSA-N 309.347 -0.171 0 1 DBAF biogenic CC(C)=CC[n+]1cnc2c(ncn2[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c1N 49918283 MQFCFZLVELNHDU-SDBHATRESA-O 320.373 -0.094 0 1 DBAF O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@H]1c1ccc(=O)[nH]c1C(=O)O 14413453 YQDHGMPCSWNBFG-BYULHYEWSA-N 310.262 -0.696 0 1 DBAF biogenic COc1ccc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 14443826 GRBSGJQPRONUPW-POQQGIQPSA-N 300.307 -0.988 0 1 DBAF endogenous,in-man CC(=O)S[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 26169786 GQTPSSXMGAEGLR-UTLUCORTSA-N 300.336 -0.227 0 1 DBAF O=P(O)(O)C(O)(C[n+]1cccc(Cl)c1)P(=O)(O)O 35049964 HRUXUHJZJPDYAS-UHFFFAOYSA-O 318.566 -0.371 0 1 DBAF CN1CCN(c2cc(N3CC[C@H](N(C)C)C3)nc(N)n2)CC1 40950240 QNEUGFAEDVZIGW-LBPRGKRZSA-N 305.430 -0.049 0 1 DBAF CC(C)(CCS(=O)(=O)[C@@H](CO)[C@H](O)CO)N(Cl)Cl 96933028 HZNGASGJKDPCFK-SFYZADRCSA-N 324.226 -0.106 0 1 DBAF Cc1nc(S[C@@H](C)C(=O)O)c2c(=O)n(C)c(=O)n(C)c2n1 4960334 ZTNVEDCHHNXEIJ-YFKPBYRVSA-N 310.335 -0.099 0 1 DBAF C[C@@H]1N[C@H](CNC(=O)c2cc3ccccc3o2)[C@@H](O)[C@H](O)[C@@H]1O 58649675 WSXUKLGXIBOXHU-QFJYNZAASA-N 320.345 -0.394 0 1 DBAF in-vitro C[C@H](CP(=O)(O)O)OCCn1cnc2c(N)nc(N)nc21 72176734 OABXHQHAUIACOJ-ZCFIWIBFSA-N 316.258 -0.427 0 1 DBAF CC1=CC[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]1C2(C)C 238744016 VDDZPCNJVGSLJX-FIFIPERRSA-N 314.378 -0.206 0 1 DBAF COc1cc2c3c(c1)O[C@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)[C@@H](C2)C3=O 587434423 VANCNURYQOTZQX-NHVNAMOBSA-N 323.345 -0.757 0 1 DBAF O=C(O)[C@@H]1NC[C@@H]2Cc3cc4c(O)nc(O)nc4nc3C[C@H]21 587553441 BLJQDZVJQLJSEU-NYNCVSEMSA-N 302.290 -0.177 0 1 DBAF O=C(O)[C@@H]1NC[C@@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]21 587556377 VENRRCCPQOTLTC-MHYGZLNHSA-N 302.290 -0.177 0 1 DBAF N[C@@H](CO)C1=N/C(=C/c2ccc(O)cc2)C(=O)N1CC(=O)O 685933103 XSUILVORURXWDH-XXNJBDPSSA-N 305.290 -0.622 0 1 DBAF in-vivo CN(C)[C@@H]1CO[C@H](CNS(=O)(=O)c2ccccc2)[C@@H]1O 2356646813 PWMRGJLYVBTLQH-JHJVBQTASA-N 300.380 -0.345 0 1 DBAF CC(=O)N1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]2C1 4270900 QZEDZWHOHHJMNZ-ZIAGYGMSSA-N 301.346 -0.213 0 1 DBAF biogenic C[C@@H](N[C@H](C(=O)O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)O 40718566 VJLQZOGJQSGWQV-RCWTZXSCSA-N 313.354 -0.755 0 1 DBAF COC(=O)[C@]1(O)[C@@H](O)[C@H](C)[C@H]2Oc3cccc(O)c3C(=O)[C@@H]21 84614488 FHOZFIROEVROQO-MSFILTLLSA-N 308.286 -0.133 0 1 DBAF CCCCCCNC(=S)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CO 1772618267 XFAHBNYGHOFNEO-BJDJZHNGSA-N 306.428 -0.800 0 1 DBAF COC(=O)[C@H](CNC(=O)[C@H](N)CC(=O)O)Cc1ccccc1 27636718 BUAMUMJXNAWIRB-NWDGAFQWSA-N 308.334 -0.064 0 1 DBAF Cn1c2ccccc2n2c(=O)cc(C(=O)Nc3nnn[nH]3)nc12 27655460 VKBVRQDLGCJYGQ-UHFFFAOYSA-N 310.277 -0.048 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)S2)cc1C(F)(F)F 27879011 RJPKHDWFWWFMNZ-LYFYHCNISA-N 312.269 -0.087 0 1 DBAF Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(N)=O)c(C)c1 40897513 XQZUMUXMGYICBA-SNVBAGLBSA-N 313.379 -0.299 0 1 DBAF CCC[C@@H](C(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C 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CCCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 29347176 WWILBNYUNBTULQ-ZLGIUQBVSA-N 309.326 -0.740 0 1 DBAF O=C1c2ccccc2S[C@@H]2[C@H]3[C@H](O)[C@H](O)CN3C(=O)CN12 653729591 OKXQJMHVDGGCLB-LHNIVKCTSA-N 306.343 -0.493 0 1 DBAF Nc1nc(N)c2ncn(C[C@H]3CC[C@@H](P(=O)(O)O)O3)c2n1 27107681 GUODURSWQDQDCK-PHDIDXHHSA-N 314.242 -0.327 0 1 DBAF COC(=O)[C@H](CSC[C@@H](O)C(=O)O)N1C(=O)C[C@H](C)C1=O 2356324758 KMOGJXSUBZHITP-BIIVOSGPSA-N 319.335 -0.898 0 1 DBAF O[C@@H]1[C@@H](NCc2ccncc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1 2356329751 LHKZECGKIFCAKC-ITGHMWBKSA-N 321.312 -0.372 0 1 DBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NC2CCN(C)CC2)[C@@H]1O 2356697508 JKPGFJMLIWMYMB-OWYFMNJBSA-N 322.409 -0.099 0 1 DBAF CN1CCC(NC[C@@H]2O[C@H](CO)[C@H](O)[C@H]2N2CCCC2)CC1 2356859455 SUVINSRYHKBBLI-FZKCQIBNSA-N 313.442 -0.745 0 1 DBAF NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cn1)C(=O)O 1645845 FUVRDGOCEMYJJJ-RYUDHWBXSA-N 310.354 -0.645 0 1 DBAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CSCCO)O2)c(=O)[nH]c1=O 27713520 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CCC(CC)OC(=O)[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OC 27653016 BQBLTENOKFBMKH-SCZZXKLOSA-N 318.326 -0.822 0 1 DBAF OC[C@H](O)[C@H](O)c1nc2ccc(CN3CCOCC3)cc2[nH]1 586893735 ZFMSSXJSCXLISK-KBPBESRZSA-N 307.350 -0.218 0 1 DBAF NS(=O)(=O)c1c[nH]c(-c2nc3c(O)nc(S)nc3[nH]2)c1 586932422 ORGVYBPTDPNEOD-UHFFFAOYSA-N 312.336 -0.010 0 1 DBAF NC(=O)C[C@@]1(C(=O)O)CCCc2cc3c(O)nc(O)nc3nc21 587556627 YNUIVINGCMVMQW-AWEZNQCLSA-N 318.289 -0.030 0 1 DBAF Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@@H](CO)O1 25998524 DFBLIGUYGYVRAR-SKHQTKALSA-N 315.717 -0.937 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1Oc1ccccc1 105519979 KVVHKGWRRCMZOE-RTXFEEFZSA-N 320.301 -0.030 0 1 DBAF O=C(NCC1(COc2cnccn2)C[C@@H](O)[C@H](O)C1)C1CC1 2356560371 XIZOCVJHKMBBKP-VXGBXAGGSA-N 307.350 -0.116 0 1 DBAF CC(=O)CCCNC(=O)[C@]1(C)CCN2C(=O)[C@@H](C)NC(=O)[C@H]2C1 2356798704 SUEITZDEFMXEAW-XHBSWPGZSA-N 323.393 -0.013 0 1 DBAF CCCN1[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H](O)[C@H]1CO 27089466 JQHYCYNRGZMDFL-YJRXYDGGSA-N 308.338 -0.899 0 1 DBAF O=c1c2ccccc2ncn1C[C@]1(O)C[C@@H]2NCC[C@H](O)[C@@H]2O1 27441692 JIXKEJRVZZMMKT-AYDFFVQHSA-N 317.345 -0.403 0 1 DBAF N[C@@H](CSc1cc(C[C@@H](N)C(=O)O)ccc1O)C(=O)O 27736415 MSZKRQSMJTZFGG-SFYZADRCSA-N 300.336 -0.149 0 1 DBAF Nc1ccn([C@H]2C=C[C@@H](COP(=O)(O)O)[C@H](O)C2)c(=O)n1 58638775 FKEUOBXNNLEVNG-XHNCKOQMSA-N 317.238 -0.587 0 1 DBAF in-vitro O[C@H]1[C@H]2c3cc4c(cc3CN3CC=C([C@@H](O)[C@@H]1O)[C@@H]23)OCO4 238758551 SXEDJFYAYSRCIC-QMHWVQJVSA-N 303.314 -0.281 0 1 DBAF CC[C@](C)(OC(C)=O)C(=O)OCC1=CCN2CC[C@H](O)[C@]12O 2356787728 VOLMDHDMCXILKM-AEGPPILISA-N 313.350 -0.043 0 1 DBAF COCCCn1cc(CN2C[C@@H](N(C)C)CS2(=O)=O)nn1 96021004 IODRMPMLTUENAC-GFCCVEGCSA-N 317.415 -0.610 0 3 DBAF NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1 96917174 FRFVPOGIWYVIRT-STQMWFEESA-N 301.350 -0.508 0 1 DBAF COC(=O)c1cc2nc([C@@H](N)CP(=O)(O)O)[nH]c2cn1 586923616 VNVBFQFHALRNFP-YFKPBYRVSA-N 300.211 -0.078 0 1 DBAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2nccn2C)[C@H]1O 2356311583 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Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1 38965475 HRCKGDOSPBFICB-MZHQWRCYSA-N 311.334 -0.869 0 1 DBAF in-vivo NC(=O)CCC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)=C(O)O 69488290 TXGPECFQNNOPPB-JTQLQIEISA-N 309.322 -0.071 0 1 DBAF endogenous,in-vitro COCCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)[C@@H](C)CN2 82212370 BKGRYQYDIMXWDB-QMMMGPOBSA-N 308.338 -0.009 0 1 DBAF COC(=O)[C@H]1[C@H]2C=C[C@@]3(C=C([C@@H](C)O)C(=O)O3)[C@@H]2CO[C@H]1O 2356415461 LZSHEGYGSMDOTG-GWORHLKISA-N 310.302 -0.471 0 1 DBAF Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C(=O)O)[C@H](C)O)cc1 1655046 ZJTYPCQGSPYOBB-WCBMZHEXSA-N 316.335 -0.183 0 1 DBAF C/C=C/[S@@](=O)C[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 15261403 LMNDKWXDMBGGAL-ONELKTJESA-N 306.340 -0.970 0 1 DBAF endogenous,in-man CCCCCN[C@H](CNC(=O)[C@H](O)C(C)(C)CO)C(=O)O 169352912 KQENCTSKQKWDST-MNOVXSKESA-N 304.387 -0.285 0 1 DBAF Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H](N)C(=O)O)cc1 1772606106 QECYIKYYAOOLLH-DTWKUNHWSA-N 302.308 -0.862 0 1 DBAF C[C@@H]1O[C@@H](Oc2ccc(CCN(C)C)cc2)[C@H](O)[C@H](O)[C@H]1O 6066925 WEFXZOOWEFIMCT-JMWBNMSQSA-N 311.378 -0.003 0 1 DBAF biogenic,in-vitro Nc1nc(N)c2ncn(C[C@@H]3CC[C@@H](P(=O)(O)O)O3)c2n1 26824774 GUODURSWQDQDCK-NTSWFWBYSA-N 314.242 -0.327 0 1 DBAF CNC[C@H](O)CNCCCCCCCNC[C@@H](O)CNC 26482079 MCGNPWWZWRXODE-GJZGRUSLSA-N 304.479 -0.723 0 1 DBAF C[C@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 137673920 WXBCRKUQRVVFDZ-WCFYRMBBSA-N 312.318 -0.867 0 1 DBAF OC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O 2356312804 LNUDQFRIVMZROG-DGADGQDISA-N 323.345 -0.473 0 1 DBAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1CCCCF 40954755 AIYUWGVLAOZSBD-DTHBNOIPSA-N 320.292 -0.583 0 1 DBAF CSCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO 96917874 FSFNPBBVPNCHBM-NSHDSACASA-N 306.428 -0.259 0 1 DBAF CC(C)(CCS(=O)(=O)[C@H](CO)[C@H](O)CO)N(Cl)Cl 96933029 HZNGASGJKDPCFK-HTQZYQBOSA-N 324.226 -0.106 0 1 DBAF CC(C)NC(=O)NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O 2356287266 FZRWCYQTDJULAT-AGIUHOORSA-N 301.387 -0.409 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cccs1 13604655 PCDQBRGMSMVLDZ-IQJOONFLSA-N 310.331 -0.094 0 1 DBAF Cc1ncn(CC(O)(P(=O)(O)O)P(=O)(O)O)c1C 26741243 KWNLTXMGFAGRNR-UHFFFAOYSA-N 300.144 -0.499 0 1 DBAF Cc1cn([C@@H]2C[C@@H](SCCO)[C@@H](CO)O2)c(=O)[nH]c1=O 28260339 NZEUEGWIRIHOQF-BBBLOLIVSA-N 302.352 -0.781 0 1 DBAF CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)C(C)C)C1=O 49089497 FSZIVNMKDUUYPG-CABZTGNLSA-N 313.354 -0.833 0 1 DBAF CCCCCN[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)C(=O)O 169352911 KQENCTSKQKWDST-QWRGUYRKSA-N 304.387 -0.285 0 1 DBAF NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cccnc3)O[C@H]2[C@H]1O 2356304825 CWETYUJZRVDCKQ-RKEKIRQTSA-N 307.350 -0.668 0 1 DBAF NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(c2ccccc2)CC1 2356842164 MLKBLWNBZYWKHK-ZJIFWQFVSA-N 307.394 -0.744 0 1 DBAF CCOC(=O)N1C(=O)[C@H](CC)[C@H]1OCC(=O)NCC(=O)O 27634609 URUVMRVAWSWIKO-WRWORJQWSA-N 302.283 -0.445 0 1 DBAF C[C@H](COCP(=O)(O)O)n1cnc2c(=O)[nH]c(N)nc21 28228749 GMDDOCNJIFDBHS-RXMQYKEDSA-N 303.215 -0.585 0 1 DBAF O=C1O[C@H]2[C@H](C1=Cc1ccc(O)cc1)[C@]1(O)O[C@@H]2CO[C@H]1O 2356597672 PWQBEBGUDFGPIQ-OGMFBOKVSA-N 306.270 -0.247 0 1 DBAF Cn1cc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cccn3)[C@H]2O)cn1 2356655626 JGPDPAMQRVSOEB-DGTMBMJNSA-N 305.338 -0.568 0 1 DBAF CN(C)CCn1ncc2c1nc(N)n1c(=O)n(CC3CC3)nc21 71329951 FRZJKAQFNVONSR-UHFFFAOYSA-N 316.369 -0.206 0 1 DBAF Nc1nc(O)nc2c1cnn2-c1ccc(S(N)(=O)=O)cc1 1857749153 XGBQWTNNJKUZID-UHFFFAOYSA-N 306.307 -0.249 0 1 DBAF NC(=O)C[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O 28654920 MPQWMEKZLVIWFS-AAEUAGOBSA-N 312.329 -0.205 0 1 DBAF CC1=CC[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@]12C 38296217 XPACPYUBNPRNDG-NIOBCZAXSA-N 310.302 -0.962 0 1 DBAF biogenic,in-vitro O=C(O)C1=C/C(=C/CN2CCC[C@H]2C(=O)O)C[C@@H](C(=O)O)N1 238734311 SOKRTWSMFOUWEI-FNYDHOEFSA-N 310.306 -0.123 0 1 DBAF Cn1ccnc1CN[C@@H]1CO[C@@H](CNC(=O)C2CCCC2)[C@@H]1O 2356287543 LIURLLYYXYDRIX-VNHYZAJKSA-N 322.409 -0.056 0 1 DBAF OC[C@@H]1O[C@](O)(CN2CCC[C@@H]2c2cccnc2)[C@H](O)[C@@H]1O 2356443402 KOTOXVXPJZDVFT-XLWJZTARSA-N 310.350 -0.980 0 1 DBAF Cc1cn([C@@H]2C[C@@H](F)[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O 27524127 UGRMCKZQBIMFFT-PRJMDXOYSA-N 308.202 -0.352 0 1 DBAF N[C@@H](CCC(=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O 95617809 NHXCEHCKISFORA-WDEREUQCSA-N 309.322 -0.903 0 1 DBAF endogenous,in-man O=C(C=Cc1ccccc1)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 2356504035 CFFMLEQRNNOHLH-HUGQBSPZSA-N 310.302 -0.957 0 1 DBAF C[C@@H]1[C@H]2C[C@]3([C@H](O)C(=O)O2)[C@@](O)(CC[C@@]3(C)O)[C@@]12COC2=O 2356598628 VRJWAHOQWDODAQ-QVRBYUEOSA-N 312.318 -0.882 0 1 DBAF O=C(C[C@H]1NCCC[C@@H]1O)Cn1nnc2ccccc2c1=O 36473673 WMQVICASTNGSHY-KGLIPLIRSA-N 302.334 -0.136 0 1 DBAF CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccccc2)[C@@H]1O 253637251 DSWQBYQHKBAXDG-FGPLHTHASA-N 313.375 -0.413 0 1 DBAF O=C(NCCN1CCOCC1)c1c(O)n2ccsc2nc1=O 103728895 GSNGREFIXOEIDO-UHFFFAOYSA-N 324.362 -0.476 0 3 DBAF NC(=O)c1csc([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]3[C@@H]2O)n1 17140308 QBHWWMZXXHSMPP-JRTVQGFMSA-N 322.235 -0.441 0 1 DBAF O=C1O[C@@H]([C@@H](O)CO)C(O)=C1OCCCCCCO[N+](=O)[O-] 101658161 JVYMINKHNAYFDB-WPRPVWTQSA-N 321.282 -0.180 0 1 DBAF CC1(C)CN(S(C)(=O)=O)C[C@H]2CN(C(=O)C3CC3)CCN21 2356663077 SEPBWMBRCQHNJH-GFCCVEGCSA-N 315.439 -0.037 0 1 DBAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1-c1ccccc1 5706923 GLRAEFXZTFJYRZ-FRRDWIJNSA-N 304.302 -0.156 0 1 DBAF N=C(Cc1ccccc1)N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 6578984 WKJQYOUTPMBFSL-CYDRSHDDSA-N 312.391 -0.688 0 1 DBAF in-vitro O=C(NC[C@@H]1OC[C@@H](NC2CCNCC2)[C@H]1O)c1ccncc1 2356314219 SEJXLKPZQHVYSR-QLFBSQMISA-N 320.393 -0.719 0 1 DBAF O=C(O)CN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O 26295159 YXYRTJULTFUCGG-JTQLQIEISA-N 316.269 -0.115 0 1 DBAF Nn1cnnc1S[C@H]1Cc2cccc(C(=O)O)c2OB1O 209444294 WMSFSMPRPNIWDD-QMMMGPOBSA-N 306.112 -0.194 0 1 DBAF COCCNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618012754 WZAFYIMCPPLIHA-MJVIPROJSA-N 306.366 -0.043 0 1 DBAF O=S(=O)(N[C@H]1C=C[C@H](O)[C@@H](CO)O1)c1ccc(O)cc1 1857564783 KAFRAVCUIRHYFC-QJPTWQEYSA-N 301.320 -0.695 0 1 DBAF Nc1nc(CCCc2cn(CC(=O)N3CCOCC3)nn2)c[nH]1 64528204 PLYASRMBWKBQES-UHFFFAOYSA-N 319.369 -0.383 0 1 DBAF C[C@@]12Oc3cc(CO)cc(O)c3C(=O)[C@@]1(O)[C@@H](O)CC[C@@H]2O 71296361 SCOQIJBVVKZZHE-GVARAGBVSA-N 310.302 -0.535 0 1 DBAF in-vitro COCCOCC1(CNCc2cnn(C)c2)C[C@@H](O)[C@H](O)C1 2356471361 UMTOIGWHLHNJDL-ZIAGYGMSSA-N 313.398 -0.325 0 1 DBAF O=C(/C=C/c1ccccc1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14926923 CJGRGYBLAHPYOM-QQRPHXLASA-N 310.302 -0.957 0 1 DBAF endogenous,in-man C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Br)ncc1=O 1857552812 FHKADKOCYMZPQR-UUOKUNOPSA-N 321.127 -0.993 0 1 DBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3nccn3C)[C@@H]2O)c1 2356322597 RKECSKZOUMVRBP-IKSZGEOFSA-N 319.365 -0.259 0 1 DBAF CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(N)=O 13602646 RCWPKRKNSMVGQA-JTQLQIEISA-N 302.223 -0.309 0 1 DBAF C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1 2356781970 CEJMBXZSOKFMAD-UHNDWXMBSA-N 300.307 -0.730 0 1 DBAF ON[C@H]1C[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O 6003170 XVOVIHKBBASIJB-URPMGSGRSA-N 306.326 -0.585 0 1 DBAF COC(=O)Cc1ccc(O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1 136868352 YEKSIXXVRSTZLX-VIPIRZDLSA-N 312.318 -0.392 0 1 DBAF O=P(O)(O)CCO[C@H](CO)Cn1cnc2c(O)ncnc21 263620642 KECBSFFYQIGYIU-ZETCQYMHSA-N 318.226 -0.913 0 1 DBAF in-vitro OC[C@H]1O[C@@H]2SC(N3CCC(F)CC3)=N[C@@H]2[C@@H](O)[C@@H]1O 1857613544 NEYARWDKOKYQKO-ISUQUUIWSA-N 306.359 -0.669 0 1 DBAF CN(C)C(=O)CO[C@@H]1COCCN(C(=O)N2CCOCC2)C1 2356438588 LBEMLPPVUHQFGH-LBPRGKRZSA-N 315.370 -0.756 0 1 DBAF COc1ccc(CC(=O)O)cc1[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26988240 ROMLJBQDBWQZCX-VSCBDYRRSA-N 312.318 -0.135 0 1 DBAF O=C(COc1ccccc1)N[C@H]1CON(S(=O)(=O)O)C1=O 29245829 GZURGRMCNMEDQJ-VIFPVBQESA-N 316.291 -0.873 0 1 DBAF CCN1C[C@@H](C(=O)N2CCc3cc(C(N)=O)n(C)c3C2)CC1=O 95358261 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VOLMDHDMCXILKM-SNPRPXQTSA-N 313.350 -0.043 0 1 DBAF CC(=O)O[C@@H]1[C@@H](Oc2ccc(O)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O 13372179 QLDACILJKOVPDG-ZSLBOAEBSA-N 314.290 -0.858 0 1 DBAF in-man CC(=O)O[C@@H]1[C@@H](Oc2ccc(O)cc2)O[C@H](CO)[C@H](O)[C@H]1O 14855570 QLDACILJKOVPDG-BJJPWKGXSA-N 314.290 -0.858 0 1 DBAF endogenous,in-man N[C@]1(C(=O)O)C[C@H](C(=O)O)N([C@H](C(=O)O)c2ccccc2)C1 29563565 IFKSHDLSGHIKDQ-ISTVAULSSA-N 308.290 -0.247 0 1 DBAF O=C1C[C@@H]2OCC=C3CN4CC[C@]5(C(=O)O)[C@H](N1)[C@@H]2[C@H]3C[C@@H]45 263609528 VDTLYVMJJHDZCX-USNUUERLSA-N 304.346 -0.005 0 1 DBAF O=c1nc(O)ccn1[C@H]1CCN(Cc2ncc[nH]2)CC[C@@H]1O 299851136 ZISAHTSLBNDJKN-QWRGUYRKSA-N 305.338 -0.130 0 1 DBAF COC(=O)[C@H](C)n1c(=O)c2c(n(C)c1=O)NC1=N[C@H](C)CN12 621431632 RVUHVSZWVDORCQ-RQJHMYQMSA-N 307.310 -0.729 0 1 DBAF CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 13507220 HMXHURAGFHWODC-WOUKDFQISA-N 311.367 -0.219 0 1 DBAF in-vivo,metabolite Nc1onc(-c2csc(S(N)(=O)=O)c2)c1S(N)(=O)=O 1772590380 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NS(=O)(=O)c1nnc(N2C(=O)c3cccnc3C2=O)s1 3927774 ABZUQTACHNXKQR-UHFFFAOYSA-N 311.304 -0.619 0 1 DBAF O=C1N=C[C@H](O)c2ccccc2N1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49802325 KBKWCZJPCJVENB-CLPYTZEMSA-N 308.290 -0.830 0 1 DBAF Cc1cc(C(=O)N[C@@H]2[C@H](c3cncnc3)C[C@H](O)[C@H]2O)n(C)n1 2356286622 ITUNUCKQJCADTH-SCUASFONSA-N 317.349 -0.474 0 1 DBAF NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O 2356304822 CWETYUJZRVDCKQ-AMVBZWJASA-N 307.350 -0.668 0 1 DBAF O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O 2356607688 ZZBWRWZAJJRNSP-DGMCESFYSA-N 321.285 -0.494 0 1 DBAF C[C@H](C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356609365 WXBCRKUQRVVFDZ-FIWWZFGMSA-N 312.318 -0.867 0 1 DBAF CN1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccco3)[C@@H]2O)CC1 2356876462 ZKUOBFQUDBZSAQ-OWYFMNJBSA-N 323.393 -0.530 0 1 DBAF Cc1cn(COC/C=C\COCP(=O)(O)O)c(=O)[nH]c1=O 13558087 MXODCFWMTGSJLV-IHWYPQMZSA-N 320.238 -0.473 0 1 DBAF CC(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 33829952 XABUTYXAHYMCDK-RKQHYHRCSA-N 314.290 -0.858 0 1 DBAF biogenic,in-vitro CSCc1cn([C@@H]2C[C@@H](O)[C@H](CO)S2)c(=O)[nH]c1=O 40737825 FRHBXHHSICTJEB-VGMNWLOBSA-N 304.393 -0.243 0 1 DBAF C[C@@H](O)[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 69486111 KAFKKRJQHOECGW-OXHMUOHRSA-N 305.334 -0.012 0 1 DBAF endogenous,in-man C[C@H]1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3[C@H](O)[C@H](O)C3=C[C@@H](OC3=O)[C@@H]21 238777540 LSDUEOPWYFLQEQ-SGTFNGHYSA-N 310.302 -0.701 0 1 DBAF CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H](CNS(C)(=O)=O)[C@H]2O1 26277638 BCNZOYJNZPVOOF-QUBYGPBYSA-N 318.351 -0.307 0 1 DBAF CO[C@H]1N([C@@H]2C[C@@H](F)[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)Cl 40479889 SHSXDBAUEKBHQZ-KENRYSMISA-N 310.709 -0.046 0 1 DBAF O=C(OCC(F)(F)F)[C@@H](O)[C@H](O)C(=O)OCC(F)(F)F 72122093 KDFRWCCXTMMBTK-IMJSIDKUSA-N 314.134 -0.081 0 1 DBAF N=C(N)NCCC[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 1543518 UVIGFTRCBVMVNN-RYUDHWBXSA-N 322.365 -0.577 0 1 DBAF biogenic COc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857577801 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0 1 DBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC3CCN(C)CC3)[C@H]2O)c1 2356297703 XPGWILKIFBIPAB-CWVYHPPDSA-N 322.409 -0.099 0 1 DBAF C[C@@H]1CO[C@]2(C[C@@H]1O)O[C@@H]1C[C@H]3C[C@@H](OC3=O)[C@H]1[C@@]2(O)CO 2356465595 ANSCSKGZFNZNCF-ZGYOBNQJSA-N 314.334 -0.826 0 1 DBAF CCC=CC[C@H](CC(=O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356661634 KASAEGRSKHTUII-IACVNHNDSA-N 320.338 -0.998 0 1 DBAF Cn1cc(NC(=O)[C@@H]2CCC(N)=N2)cc1C(=O)NCCC(=N)N 1617766 JUMUOZAQBGYHOE-VIFPVBQESA-N 319.369 -0.461 0 1 DBAF CC1=CC[C@@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]1C2(C)C 2356632947 VDDZPCNJVGSLJX-MHUBZUKDSA-N 314.378 -0.206 0 1 DBAF CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N 5812107 MIUUPVPBBJBRET-VXGBXAGGSA-N 313.402 -0.516 0 1 DBAF biogenic CC(C)[C@@](O)(C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@@H]12)[C@@H](C)O 32011555 NMPPLGMVCCNRTJ-HVNMYJMUSA-N 301.383 -0.247 0 1 DBAF CC[C@H](C)[C@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O 72136332 RLIBNXISHRXSCA-XHNCKOQMSA-N 306.409 -0.195 0 1 DBAF 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40861447 LSUFTONRUDMSGW-OWOJBTEDSA-N 314.290 -0.073 0 1 DBAF CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)[C@@H]1CNC(C)=O)C(C)C 169322280 JBKVLWJMPUZUCI-SRVKXCTJSA-N 314.386 -0.315 0 1 DBAF O=C1C[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1 587533172 OIGLFAZTCPADGZ-QXSJWSMHSA-N 322.357 -0.026 0 1 DBAF CC(=O)CCCNC(=O)[C@]1(C)CCN2C(=O)[C@H](C)NC(=O)[C@@H]2C1 2356798703 SUEITZDEFMXEAW-MQIPJXDCSA-N 323.393 -0.013 0 1 DBAF CC(C)(CO)[C@@H](O)C(=O)NCC(=O)NCCc1ccccc1 96917925 PRIPKKMEWWMHOH-AWEZNQCLSA-N 308.378 -0.159 0 1 DBAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C(=O)O[C@@H]1[C@@H](O)CO 587406203 AAZFCUMUDSUJLR-PSOPSSQASA-N 321.285 -0.871 0 1 DBAF COc1cccc(NC(=O)N2CCN3C(=O)CNC(=O)[C@@H]3C2)c1 4270937 ILQOXIRHBGGVMJ-LBPRGKRZSA-N 318.333 -0.130 0 1 DBAF biogenic Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1 25998510 DFBLIGUYGYVRAR-MNCSTQPFSA-N 315.717 -0.937 0 1 DBAF Nc1nc(Cl)nc2c1ncn2[C@@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12 38219799 ZPRWMVGQJGNLCO-BTRGJMEFSA-N 311.729 -0.663 0 1 DBAF 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CN(C)CCOc1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2c1 586888418 KGXUKQBHAGDTRZ-NEPJUHHUSA-N 309.322 -0.018 0 1 DBAF COC(=O)[C@H](Cc1ccccc1O)NC(=O)[C@@H](N)CC(=O)O 27419755 VHVPWCHGEFXBPQ-UWVGGRQHSA-N 310.306 -0.606 0 1 DBAF Cc1cccc(C)c1C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257524671 QQHRYSLWMCEKRX-OHJULZJPSA-N 312.318 -0.740 0 1 DBAF endogenous,in-man COc1cccc(S(=O)(=O)N2CCO[C@](C)(C(N)=O)C2)c1 299850399 CSLRCVAIFUTVIR-ZDUSSCGKSA-N 314.363 -0.040 0 1 DBAF COc1ccc(C(=O)CO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356655364 BZQNNZLRPDYICZ-HTDOEBNDSA-N 312.318 -0.278 0 1 DBAF CSc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O 28348640 ANEIGUBXMDWQAE-RMEKTUJTSA-N 312.351 -0.450 0 1 DBAF CCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238784278 POHJGNOYLZHOEA-HBXXHTRVSA-N 322.354 -0.774 0 1 DBAF Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COS(N)(=O)=O)C1 1639446 NDRHVTJVAGDBKF-SFYZADRCSA-N 312.355 -0.030 0 1 DBAF CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 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316.291 -0.981 0 1 DBAF CCOC(=O)[C@]12O[C@H](CCC1=O)C(C(=O)OC)=C2C(=O)OC 5832194 AFWVZHOQIQXMOG-UOWDBTKRSA-N 312.274 -0.307 0 1 DBAF CO[C@@H]([C@@H](COC(C)=O)OC)[C@H](OC)[C@H](CO)OC(C)=O 238740666 GNRCDBBPVUDZRD-LOWDOPEQSA-N 308.327 -0.482 0 1 DBAF Cn1ccc(C(=O)N2C[C@H]3OCCN(c4ncccn4)[C@@H]3C2)n1 299842347 MRIUJXRZFSPUDM-CHWSQXEVSA-N 314.349 -0.060 0 1 DBAF COCCN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@@H]1n1nc(C)cc1C 618014320 RGOMBUANYXJOGP-LOWVWBTDSA-N 322.369 -0.616 0 1 DBAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1C 2356430727 OVFYFAUQNYAGFX-XHJNMGKDSA-N 300.307 -0.818 0 1 DBAF CC1=CC[C@@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]1C2(C)C 2356632948 VDDZPCNJVGSLJX-VDMSBVICSA-N 314.378 -0.206 0 1 DBAF CC(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 13372188 XABUTYXAHYMCDK-PEBLQZBPSA-N 314.290 -0.858 0 1 DBAF endogenous,in-man O=C(O)c1ccc(NCC2=N[C@@H]3C(=O)N=C(O)N[C@H]3N2)cc1 84732378 PDBUNWHABMRVDN-VHSXEESVSA-N 303.278 -0.463 0 1 DBAF 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CCCNc1ncnc2c1cnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 40786212 XUMLTIJAOXDPSU-DCJFZGGZSA-N 309.326 -0.740 0 1 DBAF CO[C@H]1N([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC(=O)[C@]1(C)Cl 1630117 SHSXDBAUEKBHQZ-IREMQWHZSA-N 310.709 -0.046 0 1 DBAF OCc1nccc(N2CCN(c3ccnc(CO)n3)CC2)n1 13472143 FNLZVSXPZILFKQ-UHFFFAOYSA-N 302.338 -0.422 0 1 DBAF CS[C@@H]1N=C(N)Nc2[nH]cc(CN[C@@H]3C=C[C@H](O)[C@@H]3O)c21 29468049 DKPKKMCTTPQAAT-CCCLYZFWSA-N 309.395 -0.134 0 1 DBAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OCCCO[C@@H]21 238776797 PCBINYPJILIDHY-ZRPKBAQZSA-N 307.310 -0.528 0 1 DBAF CC1=C[C@@]2(C)[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@]1(C)[C@@H]3C(=O)NC(=O)[C@H]3[C@@H]21 299804672 SWBHCCZIVQZNKF-ZKAIEUAOSA-N 314.341 -0.004 0 1 DBAF N=c1ccn([C@H]2C[C@H](O)[C@@H](OCP(=O)(O)O)C2)c(O)n1 1857650633 LREXMUIAVQJGOC-FXQIFTODSA-N 305.227 -0.716 0 1 DBAF Nc1ncnc2c1ncn2[C@H]1CC[C@H](COS(N)(=O)=O)C1 1639448 NDRHVTJVAGDBKF-YUMQZZPRSA-N 312.355 -0.030 0 1 DBAF Cc1cn([C@@H]2C=C[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O 34294445 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OC[C@@H]1O[C@@H](n2cnc3c(NO)cc(Cl)nc32)[C@@H](O)[C@@H]1O 26291096 CDHXBTRAVMKHBY-PPZZJSARSA-N 316.701 -0.503 0 1 DBAF CN(C)CCc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 29127133 ASUNRFFDJHKWEO-QJPTWQEYSA-N 307.354 -0.429 0 1 DBAF Nc1nc(O)c2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2n1 586931025 ZKGXETJNILYDTG-UHFFFAOYSA-N 320.334 0.096 0 1 DBAF O=C(Nc1ccc2c(c1)OCCO2)N[C@@H]1C[C@H](CO)[C@@H](O)[C@@H]1O 2356441039 BUOQCWFMSUZKBN-KNJXUWEQSA-N 324.333 -0.318 0 1 DBAF Nc1ncnc2c(CN3C[C@H](O)[C@@H](n4ccnn4)C3)c[nH]c12 64574017 KFCKLNHKFVUNCF-UWVGGRQHSA-N 300.326 -0.451 0 1 DBAF Nc1cc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 136151057 YBYUQJYDWFXQDB-MGUDNFKCSA-N 300.702 -0.722 0 1 DBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3cnn(C)c3)[C@@H]2O)c1 2356313570 JVKCPNMVTQQWSL-QTVXIADOSA-N 319.365 -0.259 0 1 DBAF NC(=O)CNC(=O)[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1641862 GYJFODQOAROVCD-VXGBXAGGSA-N 321.333 -0.640 0 1 DBAF COc1cc(O)c(NC(=O)[C@@H](O)C[C@H](N)C(=O)O)cc1OC 34645271 VNFIARTUELZYAE-RCOVLWMOSA-N 314.294 -0.489 0 1 DBAF biogenic,in-vitro C[C@@]12/C=C3/OC(=O)C(CO)=C3[C@@H](O)C[C@](C)(O)[C@@](O)(CC1)O2 85722611 DFVXZXVMGOXJCF-XWKSJXAGSA-N 312.318 -0.511 0 1 DBAF biogenic COc1nsnc1OCCOCCOCCOCCO 103261348 HSPYYXSXAYRSNJ-UHFFFAOYSA-N 308.356 -0.032 0 1 DBAF COc1cccc(Cn2nnc3c(C(N)=O)ncn3c2=O)c1 139902101 JBMHDIAFKPGNOO-UHFFFAOYSA-N 300.278 -0.558 0 1 DBAF C[C@@]12C=C3OC(=O)C(CO)=C3[C@H](O)C[C@](C)(O)[C@@](O)(CC1)O2 2356446653 DFVXZXVMGOXJCF-JUTUQKRISA-N 312.318 -0.511 0 1 DBAF CC(=O)NCCNC(=O)Cn1c(=O)[nH]c2ccsc2c1=O 2460853 OFADYGAPAGRBNV-UHFFFAOYSA-N 310.335 -0.996 0 1 DBAF CC(C)C[C@H](N)C(=O)N[C@@H](C(=O)O)[C@@H](CC(=O)O)[N+](=O)[O-] 14614131 LGJDFRQTFRTVII-LKEWCRSYSA-N 305.287 -0.951 0 1 DBAF biogenic O=C(/C=C/c1ccccc1)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 34064953 CFFMLEQRNNOHLH-HOLMNUNMSA-N 310.302 -0.957 0 1 DBAF biogenic,in-vitro CC(=O)NC1=NC=N[C@@H]2C1=C1CCCN1[C@]2(O)N1CCOCC1 103170067 IESJQSWKAWITSL-UKRRQHHQSA-N 319.365 -0.727 0 1 DBAF Cc1noc(C)c1Cn1cc(-n2c(=O)n(C)n(C)c2=O)cn1 115731855 YUMGLDMLRDDMDX-UHFFFAOYSA-N 304.310 -0.276 0 1 DBAF CC(=O)NC1=NC=N[C@H]2C1=C1CCCN1[C@@]2(O)N1CCOCC1 169301897 IESJQSWKAWITSL-ZFWWWQNUSA-N 319.365 -0.727 0 1 DBAF CC=C1C(=O)O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@H](O)O[C@H](O[C@@H]12)[C@@H]43 2356405451 UEOKCUGZTJHPBW-JXCHBHISSA-N 308.286 -0.107 0 1 DBAF Cn1cc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cccn3)[C@@H]2O)cn1 2356655627 JGPDPAMQRVSOEB-KSTCHIGDSA-N 305.338 -0.568 0 1 DBAF Cc1noc(C)c1Cn1cc(N2C(=O)N[C@@H](CO)C2=O)cn1 115731704 VXOSKCBJNQVJOZ-NSHDSACASA-N 305.294 -0.047 0 1 DBAF CC(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O 238780754 FXWWMFHZMOLAAL-PRULPYPASA-N 318.278 -0.609 0 1 DBAF CCCCC[C@H](O)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356510863 PDTNYXYWXDHHEM-IIEFLBBWSA-N 308.371 -0.866 0 1 DBAF CN(CCn1nnc2c(C(N)=O)ncn2c1=O)c1ccccc1 96910810 PKBUUASTNNCKHN-UHFFFAOYSA-N 313.321 -0.479 0 1 DBAF CC(C)[C@](O)(C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@H]12)[C@H](C)O 137618402 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CCCCNc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1755090 PNDATDMRJNGHKC-QYVSTXNMSA-N 324.341 -0.955 0 1 DBAF O[C@@H]1[C@H](NCc2ccncc2F)[C@H]2CO[C@@H](O2)[C@H]1n1cncn1 2356329753 LHKZECGKIFCAKC-RGDJUOJXSA-N 321.312 -0.372 0 1 DBAF CC1=CC(C)(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1 2356378675 SPLHUKKVCRLTNG-IIEFLBBWSA-N 302.367 -0.062 0 1 DBAF O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@H]1N1CCOCC1 2356821512 GBNAGNZJCXGPRO-UUAJXVIYSA-N 320.389 -0.038 0 1 DBAF O=C(/C=C/c1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14926922 CJGRGYBLAHPYOM-UJVLZSEWSA-N 310.302 -0.957 0 1 DBAF endogenous,in-man CCCCC(=O)N[C@H]1[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12 40918226 APPDPXDBBJZYBU-YHALQVAKSA-N 303.355 -0.109 0 1 DBAF O=C(NCC1(COc2cnccn2)C[C@H](O)[C@@H](O)C1)C1CC1 299843740 XIZOCVJHKMBBKP-RYUDHWBXSA-N 307.350 -0.116 0 1 DBAF CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(Cc3cccs3)C2)C1=O 2356712538 FVFHXEACLXEMII-CMPLNLGQSA-N 321.402 -0.264 0 1 DBAF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc(C(=O)O)c2)C1 29554333 YAEUHBQLQZFAJT-QMTHXVAHSA-N 308.290 -0.174 0 1 DBAF NCCCNCCCCNC(=O)COn1nnc2ccccc21 1772603163 BEPPEUGCUINLSM-UHFFFAOYSA-N 320.397 -0.305 0 1 DBAF Cc1cc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)cc(O)c2c(=O)o1 2356719660 DNSKQRFLZOQGGI-CQROYNQRSA-N 324.285 -0.375 0 1 DBAF COCCN[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2cccn2C)[C@H]1O 2356820132 FINSLXTTXGVYBS-FQKPHLNHSA-N 311.382 -0.796 0 1 DBAF C[C@@H]1NC(=O)[C@H](C)COC(=O)[C@@H](C)NC(=O)[C@H](C)COC1=O 8622366 CXCPGYBADNWGDL-KYXWUPHJSA-N 314.338 -0.632 0 1 DBAF Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCP(=O)(O)O)O1 3810242 BCRLPQARMLGSRS-RQJHMYQMSA-N 313.210 -0.029 0 1 DBAF O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ncccc2c1=O 40763968 WXZWWXQCOQAMDX-OLZOCXBDSA-N 302.334 -0.136 0 1 DBAF CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3ncc(N)c(Cl)c3=O)[C@@H]2O1 27900245 WYWGGTAATLKZIE-PNHWDRBUSA-N 317.729 -0.111 0 1 DBAF CO[C@@H](C)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 49031621 ZTVXTIFPOANESN-VQCDOAJYSA-N 324.337 -0.668 0 1 DBAF C[C@H]1COC(=O)[C@@H](C)NC(=O)[C@H](C)COC(=O)[C@@H](C)NC1=O 169362661 CXCPGYBADNWGDL-UTINFBMNSA-N 314.338 -0.632 0 1 DBAF CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2cccs2)[C@@H]1O 2356288256 ZFEUTEKUMJFGGC-VWYCJHECSA-N 306.409 -0.485 0 1 DBAF CC1(C)C[C@H]2[C@@H](C1)[C@@H](O)[C@]1(O)[C@@H](O)O[C@@H]3O[C@]2(C)C[C@@]31O 2356688194 RGSHPCDIJTVVTL-KRDXSJILSA-N 300.351 -0.271 0 1 DBAF Nc1nc2c(ncn2C/C=C\COCP(=O)(O)O)c(=O)[nH]1 1539998 DAIATFFQVZAHSR-UPHRSURJSA-N 315.226 -0.590 0 1 DBAF NS(=O)(=O)c1ccc(CCOC(=O)CNCC(=O)O)cc1 13472898 IQWRDVFPVZXBSF-UHFFFAOYSA-N 316.335 -0.906 0 1 DBAF Cn1nc(N)c2cn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c3ncnc1c23 26498588 FYZGMDXHIUQQBK-HLTSFMKQSA-N 304.310 -0.459 0 1 DBAF O=C(O)[C@@H]1C=CCN1C(=O)[C@H]1C=CCN1C(=O)[C@H]1C=CCN1 17253421 WXLLNXVAJINDCK-UTUOFQBUSA-N 303.318 -0.867 0 1 DBAF C[C@]1(O)[C@@H](n2cnc3c(N)nc(Cl)nc32)O[C@H](CO)[C@H]1O 29414872 CKNNSJGYKWRNEN-HOYSOOGOSA-N 315.717 -0.937 0 1 DBAF C[C@H](CN1C(=O)c2nc[nH]c2C1=O)N1C(=O)c2nc[nH]c2C1=O 1772653466 PWCMTEMVAGPHJJ-RXMQYKEDSA-N 314.261 -0.587 0 1 DBAF CN1CCC(NC[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2N2CCCC2)CC1 2356859456 SUVINSRYHKBBLI-JJXSEGSLSA-N 313.442 -0.745 0 1 DBAF O=c1[nH]c(=O)n([C@H]2CO[C@H](CO)O2)cc1/C=C/Br 6524008 YNWUIBSEOAWSHW-FLPBZWPXSA-N 319.111 -0.234 0 1 DBAF NCCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cn1)C(=O)O 13222859 FUVRDGOCEMYJJJ-NWDGAFQWSA-N 310.354 -0.645 0 1 DBAF NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@H]2[C@@H]1O 2356741142 OOCIYQPSRQMAJM-SXLYUPOASA-N 306.309 -0.511 0 1 DBAF C/C(=C\CNc1ncnc2c1ncn2C[C@H](N)C(=O)O)CO 4623685 LJJHXRRUVASJDX-WWQRDVDESA-N 306.326 -0.411 0 1 DBAF in-vitro O=c1[nH]c2c(c3cc4c(c(O)c13)OCO4)C[C@H](O)[C@@H](O)[C@H]2O 6524534 JIMDZZQKKBUKLO-QDWQASTRSA-N 307.258 -0.726 0 1 DBAF biogenic O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Oc1ccccc1 17252064 KVVHKGWRRCMZOE-UHTWSYAYSA-N 320.301 -0.030 0 1 DBAF CCOC(=O)C[C@@H](C(=O)OCC)N1C(=O)[C@@H]2CNC[C@@H]2C1=O 49048346 LVWWAVWOZVAWBC-AEJSXWLSSA-N 312.322 -0.924 0 1 DBAF CC(=O)C/C=C/[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12 169716893 KKSAGQLHTXTMBB-JUDKENDHSA-N 315.347 -0.034 0 1 DBAF CC(C)=CCC[C@H](C)CC(=O)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 1772604935 ODXBWFFEJSHRQR-CNBXADPUSA-N 314.426 -0.070 0 1 DBAF CCCNc1ncnc2c1cnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 29347195 XUMLTIJAOXDPSU-MPXOCVNLSA-N 309.326 -0.740 0 1 DBAF O=C(O)[C@H](CCO)On1c(=O)[nH]c2cc(Cl)ccc2c1=O 35050325 NJMDFSKENPVXEP-VIFPVBQESA-N 314.681 -0.393 0 1 DBAF COc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1OC 82154414 IKYWTSLWXBHETK-AAVRWANBSA-N 310.306 -0.335 0 1 DBAF Nc1nc(Cl)nc2c1ncn2[C@@H]1[C@H](O)[C@H](O)[C@@]2(CO)C[C@@H]12 253795153 ZPRWMVGQJGNLCO-AFZKUXEUSA-N 311.729 -0.663 0 1 DBAF O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O 2356624488 DPEGQJDYRIQRHI-DGMCESFYSA-N 321.285 -0.494 0 1 DBAF COC(=O)C=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 2356856080 RWRCBAZJEPVWNZ-REBRKWNGSA-N 310.302 -0.309 0 1 DBAF O=c1[nH]c(=S)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nsc12 5542696 ANMZLGUZOQSFCR-ANINJMQJSA-N 317.348 -0.804 0 1 DBAF COc1ccc(CNC(=O)CNC(=O)[C@H](O)C(C)(C)CO)cc1 96917930 ZPOVDKDJXBRYFP-AWEZNQCLSA-N 324.377 -0.193 0 1 DBAF Nc1nc2c(ncn2OCC/C=C\P(=O)(O)O)c(=O)[nH]1 1533326 ACEIHNQZRUVVEZ-RQOWECAXSA-N 301.199 -0.788 0 1 DBAF CN(C)CCCO[C@H]1[C@H]([C@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]21 7996728 YXBQLONCIPUQKO-SJHCENCUSA-N 305.371 -0.447 0 1 DBAF CC(=O)N[C@@H]1[C@@H](Oc2ccccc2C)O[C@H](CO)[C@H](O)[C@@H]1O 13151758 FIERZJTVSJNKHH-FQKPHLNHSA-N 311.334 -0.682 0 1 DBAF CCC[C@H](C(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C 2356645147 HFJIBPMXGQVSGX-RUBFKGJMSA-N 320.338 -0.506 0 1 DBAF COC(=O)C[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1 199225385 PDJYVGULGZVSGO-JBLDHEPKSA-N 309.322 -0.322 0 3 DBAF CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F 38819970 BNHBMSPUNNCNTL-HUKYDQBMSA-N 313.289 -0.604 0 1 DBAF Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](C(=O)O)O2)cc1Br 169317483 HIXLJFUTHQYJMD-JKUQZMGJSA-N 320.099 -0.679 0 1 DBAF Cn1c(=O)c2nc3c([S@@](C)=O)csc3nc2n(C)c1=O 169390540 IXFRCNBQCQHLLW-HXUWFJFHSA-N 310.360 -0.021 0 1 DBAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC3CCOCC3)[C@H]2O)c1 2356313724 UVJBGFVECWYTLR-FQKPHLNHSA-N 309.366 -0.014 0 1 DBAF COC(=O)CN1C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 28530568 DHPRPYBVASOMNS-DWHBWFPUSA-N 320.345 -0.256 0 1 DBAF O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@@H](O)[C@H](O)C4=CCN1[C@H]42)OCO3 73161631 TUXCHJPMMXITKX-QRTUWBSPSA-N 317.297 -0.640 0 1 DBAF O=C1O[C@@H]2[C@H](O)CO[C@]2(O)[C@@]1(O)Cc1c[nH]c2ccccc12 165067804 OMSJCIOTCFHSIT-GBOPCIDUSA-N 305.286 -0.553 0 1 DBAF endogenous,in-man C[C@@H]1C[C@@H]2OC(=O)C[C@]13C[C@@H](O)[C@](C)(O)[C@@](C)(CO)[C@@]23O 34401565 UWEXQYMEOHSCLX-MNGXYHNASA-N 300.351 -0.427 0 1 DBAF CON1C(=O)[C@@H](CO)NC(=O)[C@]1(O)Cc1c[nH]c2ccccc12 84655126 SXFOZGYJEJAZDJ-IUODEOHRSA-N 319.317 -0.720 0 1 DBAF CC(=O)CC/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238758483 DNUPSKJMHPRNPH-LVEODJCBSA-N 304.339 -0.882 0 1 DBAF CC(=O)c1c(O)cc(O)c2c1O[C@@]1(C2)O[C@H](CO)[C@H](O)[C@@H]1O 238784427 VYJJGUJNZQPYSP-DGFQIJBJSA-N 312.274 -0.956 0 1 DBAF Cc1ccc(CN[C@@H]2CO[C@H](CNS(C)(=O)=O)[C@@H]2O)cc1 2356287505 KUEOHQTYQGYWKE-MGPQQGTHSA-N 314.407 -0.238 0 1 DBAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](N)CN12 2356843744 NOVSBOGLUGJRAX-RFQIPJPRSA-N 324.425 -0.696 0 1 DBAF CCCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 34350889 WWILBNYUNBTULQ-YTDXRRJTSA-N 309.326 -0.740 0 1 DBAF C[C@@H](OCCn1cnc2c(=O)[nH]c(N)nc21)P(=O)(O)O 3599970 BDNRZICSUNENSI-YFKPBYRVSA-N 303.215 -0.758 0 1 DBAF Cn1c2ccccc2n2c(=O)c(C(=O)Nc3nnn[nH]3)cnc12 27655530 ZRZLCCWNSLOTLO-UHFFFAOYSA-N 310.277 -0.048 0 1 DBAF N=C(NCCN1CCOCC1)NCc1cccc(C(N)=O)c1 40845345 BFMWHHQIDIGUSO-UHFFFAOYSA-N 305.382 -0.268 0 1 DBAF OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@@H]3O)[C@@H](Cl)[C@H]1O 1611678 JYWSHPMZFVPRRF-GHNWJKDASA-N 302.718 -0.963 0 1 DBAF biogenic N[C@H](Cc1ccccc1)C(=O)NCC[C@@H](O)P(=O)(O)O 66073896 QNGGSZDWQQDICZ-MNOVXSKESA-N 302.267 -0.441 0 1 DBAF COCCNC(=O)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CO)nn1 2356301276 TUPSZVMDCIITJG-FPMFFAJLSA-N 323.397 -0.757 0 1 DBAF C=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 13489708 RFZKENQHTFFJDA-WOUKDFQISA-N 309.351 -0.096 0 1 DBAF C[C@H](O)[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)O 50027362 YBRHKUNWEYBZGT-RLCGTCKNSA-N 305.334 -0.012 0 1 DBAF endogenous,in-man CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1 103229740 ZVAIPJCURHADPA-UHFFFAOYSA-N 309.347 -0.243 0 1 DBAF C[C@@H](CCc1ccc(O)cc1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 103237487 SSQDSAFOXKKNBY-BGXOLSLGSA-N 314.334 -0.126 0 1 DBAF C[n+]1c(CCO[n+]2ccc(C(N)=O)cc2)cccc1CN=O 169713432 JTFKNGSSBCHTKE-UHFFFAOYSA-O 302.334 -0.165 0 1 DBAF CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c(=O)n1 306120911 ZYWLRJFXYAIFJD-UGKPPGOTSA-N 301.274 -0.820 0 1 DBAF NCCCCN(CCCN)C(=O)COn1nnc2ccccc21 1772576015 NLKOPSPOIHCNKZ-UHFFFAOYSA-N 320.397 -0.224 0 1 DBAF CC1=C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C[C@H]1C2(C)C 2356695008 PWQYIUKHARTDSX-YOBRWUOSSA-N 314.378 -0.206 0 1 DBAF C[C@@]12C[C@H](O)[C@]3(O)C(=O)c4c(O)cccc4O[C@@]3(CO1)[C@@H]2O 2356798674 STOJRKXBKXRJTH-OLGNFVKLSA-N 308.286 -0.648 0 1 DBAF CC(C)(O)[C@]1(O)[C@H]2OC(=O)[C@@H]1[C@H]1CC[C@@H](CO)[C@]1(C)[C@@H]2O 2356838422 LZSJGUSKOVWKNL-KENBRFQQSA-N 300.351 -0.571 0 1 DBAF CC(C)(C)Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 29390213 HGKSSLGEJDMUEJ-DTITTZBUSA-N 323.353 -0.352 0 1 DBAF Cc1sc2c(c1C)CCN[C@H]2[C@@H](N)[C@@H](O)[C@H](O)CCO 963013984 SKSSDEQALDQJKD-NDBYEHHHSA-N 300.424 -0.017 0 1 DBAF CC(C)=CCC=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356388980 BHPXBBXWEPCSOK-JYKNGBAOSA-N 316.350 -0.368 0 1 DBAF C=C1C(=O)N2[C@@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(O)C(=O)N1C 2356721752 NRCIYWRYSKBDSB-YWPYICTPSA-N 304.302 -0.311 0 1 DBAF COc1cc([C@@H]([C@H](O)CO)S(=O)(=O)O)cc(OC)c1O 2356811748 BFZYBCQQNHPKDI-HQJQHLMTSA-N 308.308 -0.309 0 1 DBAF COCCn1c(=O)cnc2cnc(N3CCN(C)CC3)nc21 4238713 HKAAPKPADYSGNF-UHFFFAOYSA-N 304.354 -0.415 0 1 DBAF aggregator CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](N)[C@@H]1O 40479314 SDTSVIDVWTWQEF-QRTUWBSPSA-N 310.350 -0.887 0 1 DBAF O=C(NC[C@@H]1OC[C@H](NC2CCOCC2)[C@@H]1O)c1ccncc1 2356287783 PVZHTHHXIIKTCX-KKUMJFAQSA-N 321.377 -0.292 0 1 DBAF COC(=O)[C@@H]1CO[C@H](O)[C@@H]2[C@@H]1C=C[C@]21C=C([C@@H](C)O)C(=O)O1 14416689 MWYGUUCBPMDIGE-ATRURMJZSA-N 310.302 -0.471 0 1 DBAF biogenic CNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)CN 42921648 WQWSVVLBWHFEFE-NEPJUHHUSA-N 304.350 -0.909 0 1 DBAF O=S(=O)(N[C@@H]1C=C[C@@H](O)[C@@H](CO)O1)c1ccc(O)cc1 1857551018 KAFRAVCUIRHYFC-UTUOFQBUSA-N 301.320 -0.695 0 1 DBAF OCCCCCC=C1C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356485180 WLFCLIWBAYKFTC-DEPYFDJDSA-N 318.366 -0.946 0 1 DBAF CN(C)C[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O 2356656402 TWLBYNXHIYLFAU-AMVBZWJASA-N 314.382 -0.917 0 1 DBAF CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O 72136333 RLIBNXISHRXSCA-VGMNWLOBSA-N 306.409 -0.195 0 1 DBAF 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DBAF O[C@@H]1[C@H](O)C=C[C@]2(O)N3CC[C@@]12c1cc2c(cc1C3)OCO2 2356454324 ICMXHARUBOJYFS-RAEVTNRLSA-N 303.314 -0.147 0 1 DBAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O 28006476 AZKRRFDIVOAIAI-LBPRGKRZSA-N 321.333 -0.949 0 1 DBAF O=C(NC[C@@]1(COc2cnccn2)C[C@H](O)[C@H](O)C1)C1CC1 1857603748 XIZOCVJHKMBBKP-JYAVWHMHSA-N 307.350 -0.116 0 1 DBAF CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(Cc3ccccn3)C2)C1=O 2356411655 VZXIKXBWAXBLCG-QWHCGFSZSA-N 316.361 -0.930 0 1 DBAF N=C(N)C=CNC(=O)c1cc(NC(=O)[C@@H]2CCC(=N)N2)c[nH]1 2356437875 LQPIARFCQJVRNW-QMMMGPOBSA-N 303.326 -0.138 0 1 DBAF O=C(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1c[nH]c2ccccc12 2356784454 OQZPHKHJQADXAS-JYKNGBAOSA-N 323.301 -0.875 0 1 DBAF CC(=O)NCCS[C@H]1C[C@H]2[C@H]([C@@H](C)O)C(=O)N2[C@H]1C(=O)O 13367593 ARJTYOGGADEZMH-VQFQEQAESA-N 316.379 -0.711 0 1 DBAF in-vitro CNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O 26569411 CQUPTVLDZHRYAO-KZLJYQGOSA-N 312.717 -0.544 0 1 DBAF 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Cc1cccc(C)c1C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15119466 QQHRYSLWMCEKRX-DYKVYRIISA-N 312.318 -0.740 0 1 DBAF endogenous,in-man CNS(=O)(=O)c1cc(-c2nc3c(O)ncnc3[nH]2)n(C)c1 586946990 HLKBYCFLFWWEQI-UHFFFAOYSA-N 308.323 -0.028 0 1 DBAF O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@H]1O)N1CCOCC1 2356306121 DTOQIIFIWFJAHL-HZSPNIEDSA-N 313.398 -0.311 0 1 DBAF CCCCC[C@H](CC(=O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356616021 POHJGNOYLZHOEA-IACVNHNDSA-N 322.354 -0.774 0 1 DBAF CC[C@](C)(OC(C)=O)C(=O)OCC1=CCN2CC[C@H](O)[C@@]12O 2356787730 VOLMDHDMCXILKM-QEJZJMRPSA-N 313.350 -0.043 0 1 DBAF CC(=O)OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 14855572 XABUTYXAHYMCDK-NDKCEZKHSA-N 314.290 -0.858 0 1 DBAF endogenous,in-man CO[C@H]1O[C@@H](CO)[C@@H](Sc2nc(C)ccc2O)[C@@H](O)[C@@H]1O 27867329 OKIMKIWJSJNMRK-OBBGECFZSA-N 317.363 -0.358 0 1 DBAF O=C(O)CNCCNCc1nc2ccc(-n3cnnn3)cc2[nH]1 587228488 DKTBPTINGUCDNI-UHFFFAOYSA-N 316.325 -0.698 0 1 DBAF 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