CC(O)=O HMDB00042
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O HMDB00045
N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O HMDB00099
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O HMDB00125
O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB00127
OC=O HMDB00142
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 HMDB00145
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 HMDB00151
[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 HMDB00153
OC1=NC=NC2=C1NC=N2 HMDB00157
OC(=O)[C@@H]1CCCN1 HMDB00162
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O HMDB00163
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O HMDB00195
OC(=O)CC1=CNC2=C1C=CC=C2 HMDB00197
O=C1NC2=C(N1)C(=O)NC(=O)N2 HMDB00289
O=C1NC2=C(NC=N2)C(=O)N1 HMDB00292
OC(=O)CCCCC(O)=O HMDB00448
N[C@@H](CCCN=C(N)N)C(O)=O HMDB00517
N[C@@H](CS)C(O)=O HMDB00574
[F-] HMDB00662
OC(=O)CC(O)=O HMDB00691
CSCC[C@H](N)C(O)=O HMDB00696
OC(=O)CNC(=O)C1=CC=CC=C1 HMDB00714
NC(CCS)C(O)=O HMDB00742
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O HMDB00757
OC(=O)CCC1=CC=CC=C1 HMDB00764
O=C1NC2=C(C=NN2)C(=O)N1 HMDB00786
CCCC(CCC)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB00901
C[N+](C)(C)[O-] HMDB00925
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O HMDB00939
CC=O HMDB00990
CN1CCCC1C1=CC=C[N+](C)=C1 HMDB01009
C[N+]1=CCCC1C1=CC=CN=C1 HMDB01010
CN1C(CCC1=O)C1=C[N+](=CC=C1)C1OC(C(O)C(O)C1O)C([O-])=O HMDB01013
CN1C(CCC1=O)C1=CN=CC=C1 HMDB01046
C1CNC(C1)C1=CC=CN=C1 HMDB01126
C[N+](C)(C)CCCC(O)=O HMDB01161
[H][C@@]1(O[C@@H]2CC(N(C)C2=O)C2=CC=CN=C2)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB01204
CC(=O)NCCC1=CNC2=C1C=C(O)C=C2 HMDB01238
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O HMDB01262
CN1CCC[C@H]1C1=C[N+](=CC=C1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O HMDB01272
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O HMDB01296
O=C1CCC(N1)C1=CN=CC=C1 HMDB01297
CN1[C@@H](CC(O)C1=O)C1=CN=CC=C1 HMDB01390
CN1C(CNC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2 HMDB01396
CN1[C@@H](CCC1=O)C1=C[N+]([O-])=CC=C1 HMDB01411
C=O HMDB01426
[O-]P([O-])([O-])=O HMDB01429
C[N+]1([O-])CCCC1C1=CN=CC=C1 HMDB01497
NCCC1=C(O)C=C(O)C(O)=C1 HMDB01537
CN1C=NC2=C1C(=O)N(C)C(=O)N2C HMDB01847
CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O HMDB01857
CC(=O)NC1=CC=C(O)C=C1 HMDB01859
CN1C=NC2=C1C(=O)N(C)C(=O)N2 HMDB01860
CO HMDB01875
CNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 HMDB01876
CN1C2=C(NC=N2)C(=O)NC1=O HMDB01886
CN1C2=C(NC=N2)C(=O)N(C)C1=O HMDB01889
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H] HMDB01926
CN1CCC[C@H]1C1=CN=CC=C1 HMDB01934
C[C@@H](N)[C@@H](O)C1=CC=CC=C1 HMDB01942
O=C=O HMDB01967
CN1C2=C(NC(=O)N2)C(=O)NC1=O HMDB01970
CN1C(=O)NC2=C1NC(=O)NC2=O HMDB01973
NC(=O)C1=CNC(=O)C=N1 HMDB01978
CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O HMDB01979
CN1C(=O)NC2=C1C(=O)NC(=O)N2C HMDB01982
CN1C=NC2=C1C(=O)NC(=O)N2 HMDB01991
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O HMDB01999
CN1C(=O)NC2=C1NC(=O)N(C)C2=O HMDB02026
N[C@@H](CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)=O HMDB02028
NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 HMDB02062
CC(C)CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB02091
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C HMDB02123
OC(=O)CCC1=CC=C(O)C=C1 HMDB02199
CSC HMDB02303
OC(=O)C(O)=O HMDB02329
[Br-] HMDB02500
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O HMDB02577
C HMDB02714
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C(I)=C2)C(I)=C1)C(O)=O HMDB02728
CN1C=NC2=C1C(=O)NC(=O)N2C HMDB02825
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB02829
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O HMDB02886
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C HMDB02961
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C(I)=C1)C(O)=O HMDB03036
CN1C(=O)NC2=C(NC(=O)N2)C1=O HMDB03099
O[C@@H]1[C@@H](O)[C@@H](O[C@H](C(O)=O)[C@H]1O)OC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C HMDB03141
[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C HMDB03193
COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O HMDB03332
NO HMDB03338
OC1=CC2=C(NC=C2CC=O)C=C1 HMDB04073
COC1=C(O)C=C2NC=C(CCNC(C)=O)C2=C1 HMDB04081
NCCC1=CC=C(OS(O)(=O)=O)C(O)=C1 HMDB04148
CN1C(=O)N(C)C2=C1NC(=O)NC2=O HMDB04308
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O[C@@H]4O[C@H](O)[C@@H](O)[C@H](O)[C@H]4O)C=C3CC[C@@]21[H] HMDB04482
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3CC[C@@]21[H] HMDB04483
CC(=C)C1CCC(=CC1)C(O)=O HMDB04586
CS(C)(=O)=O HMDB04983
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 HMDB05030
OC1=CC2=C(C(=O)C[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1 HMDB05810
C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O HMDB05895
[H][C@@]12CC[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C HMDB06203
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 HMDB06224
CC1=CC(=O)N(N1)C1=CC=CC=C1 HMDB06240
C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O HMDB06254
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)CC[C@]12C HMDB06259
NCCC1=CC(OS(O)(=O)=O)=C(O)C=C1 HMDB06275
C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O HMDB06285
CCCCNC(=O)NS(=O)(=O)C1=CC=C(CO)C=C1 HMDB06408
[H][C@@]12CC[C@H]([C@H](C)CC(O)=O)[C@@]1(C)CCC\C2=C/C=C1\C[C@@H](O)C[C@H](O)C1=C HMDB06472
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1 HMDB06765
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O HMDB06766
O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O HMDB10313
CC(=O)NC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 HMDB10316
CC12CC(=O)C3C(CCC4CCC(CC34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C1CCC2(O)C(O)CO HMDB10320
O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O HMDB10324
CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB10325
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(I)=C2)C(I)=C1)C(O)=O HMDB10326
NCCC1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 HMDB10329
CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 HMDB10334
CNC[C@H](O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(O)=C1 HMDB10336
O[C@@H]1[C@@H](O)[C@H](OC\C=C(\C)/C=C/C=C(/C)\C=C\C2=C(C)CCCC2(C)C)O[C@H](C(O)=O)[C@H]1O HMDB10340
[H][C@]12CC3=C(C=C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C HMDB10341
C[C@H](\C=C\[C@H](C)C(C)(C)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])CCC2\C(CCC[C@]12C)=C\C=C1\CC(O)CCC1=C HMDB10342
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CCC2\C(CCC[C@]12C)=C\C=C1/CC(CCC1=C)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O HMDB10344
C[C@H](\C=C\[C@H](C)C(C)(C)OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C HMDB10360
C[C@H](C[C@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C HMDB10361
CN1C(=O)NC2=C(NC=N2)C1=O HMDB10738
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2 HMDB11103
CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O HMDB11105
CN(CCCC(=O)C1=CC=CN=C1)N=O HMDB11603
NCCC1=CC(=O)C(=O)C=C1 HMDB12219
CC(NC(C)(C)CO)C(=O)C1=CC(Cl)=CC=C1 HMDB12235
C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(O)=O HMDB12451
NN HMDB12973
CNC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 HMDB13839
CN1N(C(=O)C=C1CO)C1=CC=CC=C1 HMDB13840
OC(=O)C1=C2N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C(O)=NC2=CC=C1 HMDB13842
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB13843
CCCCC(=O)NC1(CCCC1)C(=O)NCC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 HMDB13845
CCCCC1=NC(Cl)=C(C=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1 HMDB13846
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN(N=N1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB13847
CC(O)CCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O HMDB13848
CC1=CC(NS(=O)(=O)C2=CC=C(NO)C=C2)=NO1 HMDB13852
CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 HMDB13854
CC1=CC(=NO1)N(C1OC(C(O)C(O)C1O)C(O)=O)S(=O)(=O)C1=CC=C(N)C=C1 HMDB13855
OC1CCOP(=O)(N1)N(CCCl)CCCl HMDB13856
ClCCNP1(=O)NCCCO1 HMDB13858
NP1(=O)OCCCN1CCCl HMDB13859
ClCC=O HMDB13860
OC1CCOP(=O)(NCCCl)N1CCCl HMDB13861
CC1=C(NC2=NC=CC(=N2)C2=CC=CN=C2)C=C(NC(=O)C2=CC=C(CN3CCNCC3)C=C2)C=C1 HMDB13862
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)C(CO)C=C2)CC1 HMDB13863
CC1=CC=C(NC(=O)C2=CC=C(CN3CC[N](C)([O-])CC3)C=C2)C=C1NC1=NC=CC(=N1)C1=CC=CN=C1 HMDB13864
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN([O-])CC=C3)=C2)CC1 HMDB13865
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1 HMDB13866
CC\C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC(O)=C1)C1=CC=CC=C1 HMDB13868
OC1CC(N2C(=O)C3=CC=CC=C3C2=O)C(=O)NC1=O HMDB13870
OC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1 HMDB13871
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC3OC3C=C12 HMDB13872
[H][C@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=CC=C(O)C=C2C1=O HMDB13880
[H][C@](CC(C)=O)(C1=CC=C(O)C=C1)C1=C(O)OC2=CC=CC=C2C1=O HMDB13881
[H][C@@](CC(C)=O)(C1=CC=C(O)C=C1)C1=C(O)OC2=CC=CC=C2C1=O HMDB13882
[H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=CC=C(O)C=C2C1=O HMDB13883
[H][C@@](C(O)C(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=CC=CC=C2C1=O HMDB13884
[H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=C(O)C=CC=C2C1=O HMDB13885
[H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=CC(O)=CC=C2C1=O HMDB13886
CN(C)CC\C=C1/C2=CC=CC=C2CC(O)C2=CC=CC=C12 HMDB13888
CNCC\C=C1/C2=CC=CC=C2CC(O)C2=CC=CC=C12 HMDB13889
CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1 HMDB13892
CCC1(NC(=O)N(C)C1=O)C1=CC=C(O)C=C1 HMDB13894
OC1C=CC(=CC1O)[C@]1(NC(=O)NC1=O)C1=CC=CC=C1 HMDB13895
OC1=CC(=CC=C1)[C@]1(NC(=O)NC1=O)C1=CC=CC=C1 HMDB13896
CCCC(CC=C)C(O)=O HMDB13897
CCCC(CCCO)C(O)=O HMDB13898
CCCC(C(O)CC)C(O)=O HMDB13899
CCCC(CC(C)O)C(O)=O HMDB13900
CCC\C(=C/CC)C(O)=O HMDB13902
CCCC(\C=C/C)C(O)=O HMDB13903
CCCC(\C=C\C)C(O)=O HMDB13904
OCC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1 HMDB13911
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC(O)=C1 HMDB13912
CC1=C2NC(=O)C3=C(N=CC(O)=C3)N(C3CC3)C2=NC=C1 HMDB13913
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1O HMDB13914
O=S(=O)(CCC1=CC2=C(NC=C2C[C@H]2CCCN2)C=C1)C1=CC=CC=C1 HMDB13919
OC1CN(CC2=CC=CC=C2Cl)CC2=C1SC=C2 HMDB13921
ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1 HMDB13922
ClC1=CC=CC=C1CN1CCC2SC(=O)C=C2C1 HMDB13923
ClC1=CC=CC=C1C[N+]1=CC2=C(CC1)SC=C2 HMDB13924
[O-][S+]1C=CC2=C1CCN(CC1=CC=CC=C1Cl)C2 HMDB13925
ClC1=CC=CC=C1CN1CC2=C(SC=C2)C=C1 HMDB13926
COC(=O)[C@@H](N1CCC2SC(=O)C=C2C1)C1=CC=CC=C1Cl HMDB13929
OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1 HMDB13930
CN(C)CCCN1C2=CC=CC=C2S(=O)C2=CC=CC=C12 HMDB13938
CNCCCN1C2=CC=CC=C2SC2=CC=CC=C12 HMDB13939
CN1C(=O)NC(=O)C(C)(C2=CC(O)CCC2)C1=O HMDB13940
CN1C(=O)NC(=O)C(C)(C1=O)C12CCCCC1O2 HMDB13941
OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 HMDB13943
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2 HMDB13946
COC1=CC(O)=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2 HMDB13947
COC1=CC=C(O)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2 HMDB13948
OC(CNCCOC1=CC=CC=C1O)COC1=CC=CC2=C1C1=CC=CC=C1N2 HMDB13949
COC1=CC=CC=C1OCCNCC(O)COC1=CC=C(O)C2=C1C1=CC=CC=C1N2 HMDB13950
COC1=C(O)C=C2CC(CC3CCN(CC4=CC=CC=C4)CC3)C(=O)C2=C1 HMDB13958
COC1=C(O)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1 HMDB13959
COC1=C(OC)C=C2C(=O)C(CC3CCNCC3)CC2=C1 HMDB13960
COC1=C(O)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 HMDB13961
CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1 HMDB13962
CC(N(O)C(N)=O)C1=CC2=CC=C(O)C=C2S1 HMDB13968
CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1=O HMDB13969
CC(NC(N)=O)C1=CC2=CC=CC=C2S1 HMDB13970
CC(C)NCC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1 HMDB13972
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(CO)=C1)C(C)C HMDB13973
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=C(O)C=C1Cl HMDB13974
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C(O)=CC=C1Cl HMDB13976
COC1=CC2=C(NC(C)=C2CC(O)=O)C=C1 HMDB13988
CC(C(O)=O)C1=CC2=C(C=C1)C=C(O)C=C2 HMDB13989
CN1C(C(=O)NC2=CC=C(O)C=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O HMDB13991
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(CO)C=C1)C(F)(F)F HMDB13995
CS(=O)(=O)C1=CC=C(C=C1)C1=C(N=CC(Cl)=C1)C1=CN=C(CO)C=C1 HMDB13997
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1([H])CCC2=O HMDB14004
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O)=CC=C2N1 HMDB14008
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1 HMDB14009
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(CO)C(OC)=C1C HMDB14010
COC1=C(C)C(CS(=O)C2=NC3=C(N2)C=C(O)C=C3)=NC=C1C HMDB14011
COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC1=NC=C(C)C(OC)=C1C HMDB14012
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1CO HMDB14013
CNC1(CCC(O)CC1=O)C1=CC=CC=C1Cl HMDB14016
CNC1(CC(O)CCC1=O)C1=CC=CC=C1Cl HMDB14017
CC(C)C1=CC(O)=CC(C(C)C)=C1O HMDB14018
CNCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 HMDB14021
OC1=CC=C(C=C1)C(F)(F)F HMDB14023
CCCNC(=O)NS(=O)(=O)C1=C(O)C=C(Cl)C=C1 HMDB14024
CCCNC(=O)NS(=O)(=O)C1=CC(O)=C(Cl)C=C1 HMDB14025
NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1 HMDB14026
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CC(O)CC2C1 HMDB14027
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCC(O)C2C1 HMDB14028
OCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1 HMDB14029
CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C12 HMDB14037
O[C@@H](C[C@@H](O)\C=C\C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1)CC(O)=O HMDB14038
CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C12 HMDB14039
[H][C@]12CCCC[C@]11CCN[C@H]2CC2=C1C=C(OC)C=C2 HMDB14045
CN1C(C(=O)NC2=NC=C(O)C=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O HMDB14096
CN1\C(=C(/O)NC2=CC=C(O)C=N2)C(=O)C2=C(C=CS2)S1(=O)=O HMDB14098
OC(=O)C(F)(F)F HMDB14118
COC1=C(O)C=CC(=C1)C(CCCN(C)CCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C HMDB14246
OC1CC(O)C(\C=C\C(F)(F)COC2=CC=CC=C2)C1C\C=C/CCCC(O)=O HMDB14256
NCC\C=C1/C2=CC=CC=C2CC(O)C2=CC=CC=C12 HMDB14257
OC(=O)CC1=C(S)CCN(C1)C(C(=O)C1CC1)C1=CC=CC=C1F HMDB14258
CC(N)CC1=CC=CC=C1 HMDB14328
CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 HMDB14376
NC1=CC(C(O)=O)=C(O)C=C1 HMDB14389
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] HMDB14439
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O HMDB14440
NC1=NC(=S)C2=C(N1)N=CN2 HMDB14496
CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 HMDB14680
FC1=CNC(=O)NC1=O HMDB14684
CN(C)C(=O)OC1=C[N+](C)=CC=C1 HMDB14685
CC(C)C1=CC=CC(C(C)C)=C1O HMDB14956
CC1NCCOC1C1=CC=CC=C1 HMDB14968
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 HMDB14980
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C HMDB14998
CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 HMDB15009
CO[C@@H]1C[C@H](C[C@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O HMDB15015
ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1 HMDB15102
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C HMDB15159
S=C1N=CNC2=C1NC=N2 HMDB15167
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 HMDB15192
CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 HMDB15282
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 HMDB15305
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O HMDB15323
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1 HMDB15346
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1 HMDB15378
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1 HMDB15396
CN[C@@H](C)CC1=CC=CC=C1 HMDB15517
CN1\C(=C(\O)NC2=CC=CC=N2)C(=O)C2=C(C=C(Cl)S2)S1(=O)=O HMDB15666
COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1 HMDB30213
CC(=O)CC1=CC(O)=C(O)C=C1 HMDB31132
NCCN HMDB31225
COC(=O)CC\C=C/CC\C=C/C HMDB34708
CC(C)(CC#N)OC1OC(CO)C(O)C(O)C1O HMDB34777
NS(O)(=O)=O HMDB34830
OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O HMDB37269
CC=C1N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 HMDB41803
CN(CCCC(O)C1=CN=CC=C1)N=O HMDB41809
CC(O)=NNC(=O)C1=CC=NC=C1 HMDB41821
C=CC=O HMDB41822
[H][C@@]1(CC2CCC([C@@H]1C(O)=O)N2C)OC(=O)C1=CC=CC=C1 HMDB41836
CCOC(=O)C1C2CCC(CC1OC(=O)C1=CC=CC=C1)N2C HMDB41860
[H][C@]12SCC(CO)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O HMDB41868
COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C3=C1O)[C@@H](O)CO)C2=O HMDB41884
OC(=O)CNC(=O)C1=CC=NC=C1 HMDB41912
O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O HMDB41917
[H][C@@]12CC3=C4C(O[C@H]5[C@@H](O)C=C[C@@H]1[C@@]45CCN2C)=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 HMDB41936
CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C35 HMDB41937
COC(=O)C1C2CCC(CC1C(=O)OC1=CC=CC=C1)N2 HMDB41955
OC1C=CC2C3CC4=C5C(OC1C25CCN3)=C(O)C=C4 HMDB41959
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=O HMDB41960
O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O HMDB41969
OC(=O)C(C1CCCCN1)C1=CC=CC=C1 HMDB42008
CN1C(CC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 HMDB42044
OC(=O)C1=NC=CN=C1 HMDB59734
CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1 HMDB59911
OCC(COC(O)=N)C1=CC=CC=C1 HMDB60351
OC(=N)OCC(C=O)C1=CC=CC=C1 HMDB60366
OC(=N)OCC(C(O)=O)C1=CC=CC=C1 HMDB60367
NC(CCC(O)=NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(O)=NCC(O)=O)C(O)=O HMDB60387
OC1N=C(O)OCC1C1=CC=CC=C1 HMDB60389
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=C(F)C(O)=NC1=O HMDB60394
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(O)=NC1=O HMDB60396
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=C(F)C(O)=NC1=O HMDB60397
OC1=NC(=O)OCC1C1=CC=CC=C1 HMDB60400
OC1=NCC(F)C(O)=N1 HMDB60402
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=N)N=C1O HMDB60405
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(O)=NC1=O HMDB60406
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2S HMDB60411
CSC1=NC=NC2=C1N=CN2 HMDB60412
CSC1=NC(=N)NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O HMDB60413
CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O HMDB60414
NC1=NC(=S)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O HMDB60415
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2S HMDB60416
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=C(O)N=C2S HMDB60418
CC(O)=NN HMDB60428
NP(=O)(OCCCO)N(CCCl)CCCl HMDB60432
NP(=O)(OCCC=O)N(CCCl)CCCl HMDB60433
OC(=N)NCC(F)C(O)=O HMDB60435
FC1=CC=C(C=C1)C1(CCC=O)OCC2=C1C=CC(=C2)C#N HMDB60462
OC(=O)CCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 HMDB60463
[H][C@]12C=C[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC HMDB60464
NCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 HMDB60472
COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB60491
CC(O)=NN=C(C)O HMDB60496
CCC1=C2C=C(OC(=O)N3CCC(N)CC3)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O HMDB60499
CCC1=C2C=C(O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O HMDB60510
CCC1=C2C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O HMDB60511
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[O-])C=C1)C1=CC=CC=C1 HMDB60513
CCCCC1=C(C(=O)C2=CC(I)=C(OCCNCC)C(I)=C2)C2=CC=CC=C2O1 HMDB60528
NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1 HMDB60529
CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 HMDB60530
NCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 HMDB60531
CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1 HMDB60532
CCC1(NC(=O)NC1=O)C1=CC=CC=C1 HMDB60533
ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C3=CC=CC=C23)C=C1 HMDB60534
CNCCOC(C1=CC=CC=C1)C1=CC=CC=C1 HMDB60535
ClC1=CC=C2NC3=CC=CC=C3C(=NC2=C1)N1CCNCC1 HMDB60536
CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(O)C=C1 HMDB60537
ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1 HMDB60538
COC1=C(OC)C=C(CCNCCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 HMDB60540
ClC1=CN=C(C=C1)N1C(OC(=O)N2CCNCC2)C2=NC=CN=C2C1=O HMDB60541
OC(=O)CC1=CC(O)=CC=C1NC1=C(Cl)C=CC=C1Cl HMDB60542
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC(O)=C1 HMDB60543
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1O HMDB60544
CC1=C(CC(O)=O)C2=C(C=CC(O)=C2)N1C(=O)C1=CC=C(Cl)C=C1 HMDB60545
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1)=C(O)C=C4 HMDB60546
CO.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4 HMDB60547
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O HMDB60548
NC1(CCCCC1=O)C1=CC=CC=C1Cl HMDB60549
CNC1(CCCC(O)C1=O)C1=CC=CC=C1Cl HMDB60550
NCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 HMDB60551
[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(O)C=C2 HMDB60552
CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O HMDB60553
CC1=NN=C2C(O)N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 HMDB60554
OC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1 HMDB60555
COC1=CC=CC=C1OCC(O)C(O)=O HMDB60557
COC1=CC(C(O)CN)=C(OC)C=C1 HMDB60558
CC(O)=NC1=CC=C(SC[C@H](N)C(O)=O)C=C1 HMDB60559
CCCS(=O)C1=CC2=C(C=C1)N=C(N2)N=C(O)OC HMDB60560
CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)N=C(O)OC HMDB60561
C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O HMDB60562
CC(CC1=CC=C(C=C1)C(C)C(O)=O)C(O)=O HMDB60564
CC(C)C(O)C1=CC=C(C=C1)C(C)C(O)=O HMDB60565
OC(=N)N1C2=CC=CC=C2C=CC2=CC(=O)C(=O)C=C12 HMDB60566
O[C@@H]1[C@@H](O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12 HMDB60568
C[C@@H]1C=C[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@](C)(O)CC[C@@H]1C23 HMDB60569
C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@@H]3OC4(C)CC[C@@H]1[C@@]23O4 HMDB60570
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(C=C1)C(O)=O)C(F)(F)F HMDB60571
CN(C)(=O)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 HMDB60573
CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(O)=O HMDB60574
CC(=O)\C=C(/C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O HMDB60575
CNCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 HMDB60576
CN(C)(=O)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2 HMDB60577
COC1=C(OC)C=C2C3CC(O)C(CC(C)C)CN3CCC2=C1 HMDB60578
C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O HMDB60579
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C HMDB60580
CCO\N=C(/C(O)=N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C(O)=O)C1=NC(SN1)=NP(O)(O)=O HMDB60581
OC(=O)CN1C2=CC=CC=C2CC[C@H](N[C@@H](CCC2=CC=CC=C2)C(O)=O)C1=O HMDB60582
C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(O)=O HMDB60583
C[C@]12CC[C@H]3[C@@H](CC=C4CC(CC[C@]34C)OS(O)(=O)=O)[C@@H]1CC=C2C1=CN=CC=C1 HMDB60584
CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1 HMDB60585
COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O HMDB60586
NCCOCC([O-])=O HMDB60587
ClCCNP(=O)(NCCCl)OCCC=O HMDB60588
NC1=CC=C(O1)C=NN1CC(O)=NC1=O HMDB60589
[O-][N+]1=CC(Cl)=C(NC(=O)C2=CC(OCC3CC3)=C(OC(F)F)C=C2)C(Cl)=C1 HMDB60590
C[C@@H](N)[C@@H](O)C1=CC=C(O)C=C1 HMDB60592
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3OC4(C)CC[C@@H]1[C@@]23OO4 HMDB60593
C[N+](C)([O-])CC\C=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2 HMDB60594
C[N+](C)([O-])CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2 HMDB60595
C[N+]1(CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2)C1OC(C(O)C(O)C1O)C([O-])=O HMDB60596
OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O HMDB60597
OC1=CC=C(C=C1)C1(NC(=O)NC1=O)C1=CC=CC=C1 HMDB60598
NC1=NC(=O)N(C=C1)[C@H]1CS(=O)[C@@H](CO)O1 HMDB60599
OC(=O)C1=C\C(C=CC1=O)=N\NC1=CC(C(O)=O)=C(OS(O)(=O)=O)C=C1 HMDB60600
O=C1NC2=C(N1)C(=S)NC(=O)N2 HMDB60601
CC(=O)NC1=CC=C(O)C(=C1)C(O)=O HMDB60602
CC(=O)NS(=O)(=O)CC1=NOC2=C1C=CC=C2 HMDB60603
CC(C)(C)NCC(O)C1=CC=C(OS(O)(=O)=O)C(CO)=C1 HMDB60604
CC(C)(C(O)C1=CN=CC=C1)C1=CN=CC=C1 HMDB60605
CC(C)=NNC1=NN=CC2=C1C=CC=C2 HMDB60606
CC(C)N1N=C(C2=CC3=C(N2)C=CC(O)=C3)C2=C(N)N=CN=C12 HMDB60607
CC(C)NC(=O)C1=CC=C(C=C1)C(O)=O HMDB60608
CC(C)NCC(O)C1=CC(O)=CC(OS(O)(=O)=O)=C1 HMDB60609
CC(O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 HMDB60610
CC[C@H]([C@@H](C)CNC)C1=CC(O)=CC=C1 HMDB60611
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(C)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O HMDB60612
CC[N+]1([O-])C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1 HMDB60613
CSC1=CC=C(\C=C2\C(C)=C(CC(O)=O)C3=C2C=CC(F)=C3)C=C1 HMDB60614
CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1 HMDB60615
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1 HMDB60616
CC1(C)SC(NC1C(O)=O)C(NC(=O)CC1=CC=CC=C1)C(O)=O HMDB60617
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O HMDB60618
CC1(C)CCSC2=C1C=C(C=C2)C#CC1=NC=C(C=C1)C(O)=O HMDB60619
CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)(=O)=O HMDB60620
CC1=CC=C(NC(=O)C2=CC=C(CN3CCNCC3)C=C2)C=C1NC1=NC=CC(=N1)C1=CN=CC=C1 HMDB60621
CCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1 HMDB60622
CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)OCC HMDB60623
CCC1=NC=CC(=C1)C(N)=S=O HMDB60624
CCCNCCC1=CC=CC2=C1CC(=O)N2 HMDB60625
CCOC(=O)C(CC(O)=O)SP(=S)(OC)OC HMDB60626
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC HMDB60627
CN(C)CC\C=C1/C2=C(COC3=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C=CC=C2 HMDB60629
CN(C)CC\C=C1/C2=CC(O)=CC=C2OCC2=C1C=CC=C2 HMDB60630
CN(C)CCCN1C2=CC=CC=C2CC(O)C2=C1C=C(Cl)C=C2 HMDB60631
CNCCOC(C1=CC=CC=C1)C1=CC=CC=C1C HMDB60632
CO\N=C1/CN(CC1NC(C)=O)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O HMDB60633
COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C\C=C(\C)CCC(O)=O HMDB60634
COC1=CC(=CC(OC)=C1OC1OC(C(O)C(O)C1O)C(O)=O)C1C2C(COC2=O)C(OC2OC3COC(C)OC3C(O)C2O)C2=C1C=C1OCOC1=C2 HMDB60635
COP(=S)(OC)SC(CC(O)=O)C(O)=O HMDB60636
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F HMDB60638
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F HMDB60639
NC1=NC(=O)N(C=C1)C1CSC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 HMDB60640
NC1=NC(=O)N(C=C1)C1CSC(COP(O)(O)=O)O1 HMDB60641
NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1 HMDB60642
O[C@H]1C(OC2=CC=CC=C2C(=O)NC2=NC=C(S2)[N+]([O-])=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O HMDB60643
O[C@H]1CCC(CC1)[C@@H](CC1CCCCN1)C1CCCCC1 HMDB60644
O=C1CC2=CC=CC=C2C(C2=C1SC=C2)=C1CCNCC1 HMDB60646
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=C(O)C=C1 HMDB60647
OC(C(F)(F)F)C(F)(F)F HMDB60648
OC[C@@H](O)[C@H]1OC(=O)C(OS(O)(=O)=O)=C1O HMDB60649
OCCN1CCOCC1 HMDB60650
NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12 HMDB60651
OC1=CC=C2NC3=CC=CC=C3C=CC2=C1 HMDB60652
NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C12 HMDB60653
CN(C)(=O)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 HMDB60654
CCN(CC)CC(=O)NC1=C(C)C=CC(O)=C1C HMDB60655
CCNCC(=O)NC1=C(C)C=CC=C1C HMDB60656
[H][C@]12C=C[C@H](O)[C@@H]3OC4=C5C(C[C@H]1NCC[C@@]235)=CC=C4OC HMDB60657
NC(=O)N1C2=CC=CC=C2C2OC2C2=CC=CC=C12 HMDB60658
CN1C=NC(=C1)[N+]([O-])=O HMDB60659
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2S HMDB60660
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)NCCCCC(O)=O)C=C12 HMDB60661
OC(=O)CC\C(=N/NC(=O)C1=CC=NC=C1)C(O)=O HMDB60663
C\C(=N/NC(=O)C1=CC=NC=C1)C(O)=O HMDB60664
OC(=O)C1=CC=NC=C1 HMDB60665
CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1 HMDB60666
CNCCOC1=CC=C(C=C1)C(=C(\C(C)O)C1=CC=CC=C1)\C1=CC=CC=C1 HMDB60668
NC(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1 HMDB60669
NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1 HMDB60670
C=C(C=O)C1=CC=CC=C1 HMDB60671
CCC1=NC(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 HMDB60672
NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=C(O)C=C12 HMDB60673
O=C1C=CC2=NC3=CC=CC=C3C=CC2=C1 HMDB60675
NC(=O)N1C2=CC=CC=C2CC(O)C2=CC=CC=C12 HMDB60676
CC1=CC=CC(C)=C1N HMDB60677
CCNCC(=O)NC1=C(C)C=CC(O)=C1C HMDB60678
CC1=CC=CC(C)=C1NC(=O)CN HMDB60679
CC1=C(N)C(=CC=C1)C(O)=O HMDB60680
CC1=CC(O)=CC(C)=C1N HMDB60681
CCC\C(=C/C=C)C(O)=O HMDB60682
CCCC(CC(C)=O)C(O)=O HMDB60683
CCCC(CCC(O)=O)C(O)=O HMDB60684
CCCC(C(O)=O)C(=O)CC HMDB60685
ClCCN(CCCl)P1(=O)NC(=O)CCO1 HMDB60686
NP(=O)(OCCC(O)=O)N(CCCl)CCCl HMDB60687
ClCCNCCCl HMDB60688
NP(O)(=O)N(CCCl)CCCl HMDB60689
ClCCNP1(=O)OCCC(=O)N1CCCl HMDB60690
OP(=O)(NCCCl)NCCCl HMDB60691
OC(=O)CCOP(=O)(NCCCl)NCCCl HMDB60692
OCCCOP(=O)(NCCCl)NCCCl HMDB60693
CNCC\C=C1/C2=C(COC3=C1C=C(O)C=C3)C=CC=C2 HMDB60699
CN(C)CC\C=C1/C2=C(COC3=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C=CC=C2 HMDB60700
NC(=O)N1C2=CC=CC=C2C[C@@H](O)C2=C1C=CC=C2 HMDB60701
NC(=O)N1C2=CC=CC=C2C[C@H](O)C2=C1C=CC=C2 HMDB60702
CC12CC3CC(N)(C1)CC(CO)(C3)C2 HMDB60703
CC1(O)CNCCC2=CC=C(Cl)C=C12 HMDB60704
CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3O)C2=NC=C1 HMDB60705
[H][C@]12O[C@](O)([C@H](C)C[C@@H]1O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC HMDB60706
CC[C@]12CC(=C)C3[C@@H](CCC4=CC(O)CC[C@H]34)C1CCC2(O)C#C HMDB60707
CC(=O)O[C@@]1(CC(O)[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O HMDB60708
[Br-].C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@H](C[C@]34C)N3CCOCC3)[C@@H]1C[C@@H]([C@@H]2O)[N+]1(CC=C)CCCC1 HMDB60709
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](CO)C[C@]34C)[C@@H]1CCC2(O)C#C HMDB60710
N=C1NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 HMDB60711
ClC1=C(Cl)C2=C(NC(=N)NC2)C=C1 HMDB60712
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)C2=NC(Cl)=N1 HMDB60713
CCC\C(=C/CC)C(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 HMDB60714
OC(=O)C1=C(O)C=C(C=C1)C(F)(F)F HMDB60715
CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12 HMDB60716
CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12 HMDB60717
CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O)=C(Cl)C=C12 HMDB60718
CC[C@]12CC(=C)C3[C@@H](CCC4=CCC(O)C[C@H]34)C1CCC2(O)C#C HMDB60719
CC1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=NC2=C1N=C(O)C1=C(N=CC=C1)N2C1CC1 HMDB60720
COC1=CC2=C(NC(=O)C2CCNC(C)=O)C=C1 HMDB60721
OC(=O)CC1=CC=CC=N1 HMDB60722
CC[CH]C(\C=C\C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 HMDB60723
COC1=C(OC)C=C2C(=N)NC(=N)NC2=C1 HMDB60724
CC1=CC=CC(C)=C1N=C(O)C1CCCCN1 HMDB60725
OC(=O)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F HMDB60726
OC[C@@H]1O[C@H](N2C=CC(O)=NC2=O)C(F)(F)[C@@H]1O HMDB60727
NC1=C2N=CN([C@H]3CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)C2=NC=N1 HMDB60728
CC(C)C1CCC2C3C=CC4=CC(=C)CCC4(C)C3CCC12C HMDB60729
C[C@@]12[C@H](CC[C@]1(O)C1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)[C@@H]1COC(=O)C1 HMDB60730
C[C@@]12[C@H](CC[C@]1(O)C1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1 HMDB60731
CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(N=C(O)\C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H]1C)C(C=NN1CCN(C)CC1)=C2O HMDB60732
CC(O)(CC1=CC(O)=CC=C1)C(O)=O HMDB60733
CC(CC1=CC(O)=CC=C1)C(O)=O HMDB60734
CC(CC1=CC(O)=C(O)C=C1)C(O)=O HMDB60735
COC1=C(O)C=CC(CC(C)(O)C(O)=O)=C1 HMDB60736
COC1=C(O)C=CC(CC(C)C(O)=O)=C1 HMDB60737
CC12CC3(C)CC(N)(C1)CC(O)(C2)C3 HMDB60738
NN1CCOC1=O HMDB60739
CCCC(\C=C\C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 HMDB60740
OC1=CNC=CC1=N HMDB60741
COC1=CC2=C(NCC2(O)CCN=C(C)O)C=C1 HMDB60742
CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1O HMDB60743
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CC(=O)C[C@@H](C1=CC=C(C=C1)N(=O)=O)C1=C(O)C2=C(OC1=O)C(O)=CC=C2 HMDB60884
CC[C@H](C1=CC=C(O)C=C1)C1=C(O)C2=CC=CC=C2OC1=O HMDB60885
CC[C@H](C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC(O)=C2 HMDB60886
CC[C@H](C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C(O)=CC=C2 HMDB60887
CC[C@H](C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=C(O)C=C2 HMDB60888
CN(C\C=C\C#CC(C)(C)CO)CC1=CC=CC2=CC=CC=C12 HMDB60890
CC(C)(C)C#C\C=C\CNCC1=CC=CC2=CC=CC=C12 HMDB60891
O=CC1=CC=CC2=CC=CC=C12.O=CC1=CC=CC2=CC=CC=C12 HMDB60892
C[C@@H](C1=NC=[N+]([O-])C=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 HMDB60893
C[C@@H](C1=NC=NC=C1F)[C@](O)(C(O)N1C=NC=N1)C1=C(F)C=C(F)C=C1 HMDB60894
CC(C)[C@H](NC(O)=NCC1=CSC(=N1)C(C)C)C(O)=N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1 HMDB60896
C[N+](C)(CCOC(C1=CC=CC=C1)C1=CC=CC=C1)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB60897
C[N+]1([O-])CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2 HMDB60898
[O-][N+]1(CC2=CC=CC=C2Cl)CCC2=C(C1)C=CS2 HMDB60899
C[N+]1([O-])CCN(CC1)C1=NC2=C(NC3=CC=CC=C13)C=CC(Cl)=C2 HMDB60900
CN1CCN(CC1)C1=NC2=C(C=CC(Cl)=C2)N([C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=CC=CC=C12 HMDB60901
OC1(CCNCC1)C1=CC=C(Cl)C=C1 HMDB60902
OC(CCCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1 HMDB60903
O[C@@H]1[C@@H](O)C(OC2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O HMDB60904
FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)C1=CC=C(Cl)C=C1 HMDB60905
CCCCCC1=CC(O)=C2C3C=C(CO)CCC3C(C)(C)OC2=C1 HMDB60906
CCCCCC1=CC(O)=C2C3C=C(C)C[C@H](O)C3C(C)(C)OC2=C1 HMDB60908
CCCCCC1=CC(O)=C2C3C=C(C)C[C@@H](O)C3C(C)(C)OC2=C1 HMDB60909
CCCCCC1=CC(O)=C2C3C=C(C)C(O)CC3C(C)(C)OC2=C1 HMDB60910
CCCCCC1=CC(O)=C2C3C=C(C)[C@H](O)CC3C(C)(C)OC2=C1 HMDB60911
CCCCCC1=CC(O)=C2C3C4OC4(C)CCC3C(C)(C)OC2=C1 HMDB60912
CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1 HMDB60913
CC(N(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=N)C1=CC2=CC=CC=C2S1 HMDB60914
O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@@H]([C@H]1O)C(O)=O HMDB60915
CCC1=C2NC3=C(CCOC3(CC)CC(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C2=CC=C1 HMDB60916
CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=C(O)C=C1 HMDB60917
CC(C(=O)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1 HMDB60918
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB60919
CC(C(O)=O)C1=CC=C(CC(C)(C)O)C=C1 HMDB60920
CC(CO)CC1=CC=C(C=C1)C(C)C(O)=O HMDB60921
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB60922
COC1=CC=C2C=C(C=CC2=C1)[C@H](C)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB60923
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1=O HMDB60924
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC2OC2S1 HMDB60925
CC1=N(=O)C=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O HMDB60926
CC1=CC(CC(O)=O)=C(NC2=C(Cl)C=C(O)C=C2F)C=C1 HMDB60927
[H][C@]12CC3=C4C(O[C@@H]5[C@@]4(CCN1CC1CC1)[C@@]21CC[C@@]5(OC)[C@H](C1)[C@@](C)(O)C(C)(C)C)=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 HMDB60928
[H][C@@]12CC3=C4C(O[C@H]5[C@H]([O-])CC[C@@H]1[C@@]45CCN2C)=C([O-])C=C3 HMDB60929
[H][C@]12CC3=C4C(O[C@@H]5C(=O)CC[C@H]1[C@]45CCN2C)=C(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 HMDB60930
CCC1=[N+](C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 HMDB60931
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCNCC1 HMDB60932
CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB60933
CC1=CN=C(C=N1)C(O)=NCCC1=CC=C(C=C1)S(=O)(=O)NC(O)=N[C@H]1CCC[C@@H](O)C1 HMDB60934
CC1=CN=C(C=N1)C(O)=NCCC1=CC=C(C=C1)S(=O)(=O)NC(O)=N[C@H]1CC[C@H](O)CC1 HMDB60935
COC1=C(C=C(Cl)C=C1)C(O)=NCCC1=CC=C(C=C1)S(=O)(=O)NC(O)=N[C@H]1CCCC[C@@H]1O HMDB60936
COC1=C(C=C(Cl)C=C1)C(O)=NCCC1=CC=C(C=C1)S(=O)(=O)NC(O)=N[C@@H]1CC[C@H](O)CC1 HMDB60937
COC1=C(C=C(Cl)C=C1)C(O)=NCCC1=CC=C(C=C1)S(=O)(=O)NC(O)=N[C@H]1CC[C@H](O)CC1 HMDB60938
COC1=C(C=C(Cl)C=C1)C(O)=NCCC1=CC=C(C=C1)S(=O)(=O)NC(O)=N[C@@H]1CCC[C@@H](O)C1 HMDB60939
COC1=C(C=C(Cl)C=C1)C(O)=NCCC1=CC=C(C=C1)S(=O)(=O)NC(O)=N[C@@H]1CCC[C@H](O)C1 HMDB60940
CC(C)C1=C(\C=C\[C@@H]2C[C@@H](O)CC(=O)O2)C(=NC(=N1)N(C)S(C)(=O)=O)C1=CC=C(F)C=C1 HMDB60941
CC(C)C1=C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)C(=NC(NS(C)(=O)=O)=N1)C1=CC=C(F)C=C1 HMDB60942
O=C1C(CCSC2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1 HMDB60943
O=C1C(CCS(=O)(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1 HMDB60944
C\C(O)=C(\C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F HMDB60945
CC(=O)N=C1C=CC(=O)C=C1 HMDB60946
CNCCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2 HMDB60947
CNCCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12 HMDB60948
CC(C)(O)C(O)=NC1=CC(=C(C=C1)N(=O)=O)C(F)(F)F HMDB60949
NCCO\N=C(/CCCC(O)=O)C1=CC=C(C=C1)C(F)(F)F HMDB60950
OC(=O)CCC(=O)C1=CC(F)=C(F)C=C1 HMDB60951
CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O)=CC=C12 HMDB60952
CC(N)COC1=C(C)C=CC=C1CO HMDB60953
CC(N)COC1=C(C)C=C(O)C=C1C HMDB60954
CN1(=O)CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1 HMDB60955
C1CN2C(CN1)C1=CC=CC=C1CC1=C2N=CC=C1 HMDB60956
CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21 HMDB60957
CN1CCN(CC1)C1=NC2=C(NC3=C1C=C(C)S3)C=CC(O)=C2 HMDB60958
CC1=CC2=C(NC3=CC=CC=C3N=C2N2CCNCC2)S1 HMDB60959
NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1 HMDB60960
NCC(O)COC1=CC=CC2=CC=CC=C12 HMDB60961
CCCN1CCCC[C@@H]1C(O)=NC1=C(C)C=CC(O)=C1C HMDB60962
OC1CCCC2=C1C(=N)C1=CC=CC=C1N2 HMDB60963
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1 HMDB60964
NCCC1=CNC2=C1C=C(C[C@@H]1COC(O)=N1)C=C2 HMDB60966
CC[C@]1(N=C(O)N=C1O)C1=CC=CC=C1 HMDB60967
CCC1(N=C(O)N(C)C1=O)C1=CC=C(O)C=C1 HMDB60968
NCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 HMDB60969
OC1=NC2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)C1 HMDB60970
CC1=C(CS(=O)C2=NC3=C(N2)C=C(O)C=C3)N=CC=C1OCC(F)(F)F HMDB60971
OC1=NC(C(O)=N1)(C1=CC=CC=C1)C1=CC=C(O)C=C1 HMDB60972
CC(=O)[C@@H]1CCC2C3C[C@H](O)C4=CC(=O)CC[C@@]4(C)C3CC[C@@]12C HMDB60973
CC1(C)NC(=N)NC(=N)N1C1=CC=C(Cl)C=C1 HMDB60974
OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N=C1O HMDB60975
CCNCC1=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=CC=C1O HMDB60977
CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=C1)C(O)=O HMDB60979
OC1=NC(=O)SC1CC1=CC=C(OCCNC2=CC=CC=N2)C=C1 HMDB60980
CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=NC=C(O)C=C1 HMDB60981
CC(C)N=C(O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(CO)=C1 HMDB60982
CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1 HMDB60983
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NO)C=C1 HMDB60984
CC1=CC(NS(=O)(=O)C2=CC=C(NO)C=C2)=NO1 HMDB60985
COC1=C(CC2=CN(CO)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C HMDB60986
CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(CO)S2 HMDB60987
CCCNCC(O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1 HMDB60988
CC(C)NCC(O)COC1=CC=C(O)C2=CC=CC=C12 HMDB60989
CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1 HMDB60990
CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=C(O)C=C2 HMDB60991
CNCCCN1C2=CC=CC=C2CCC2=CC(O)=CC=C12 HMDB60992
NCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21 HMDB60993
COCC(O)C1=CC=C(OCC(O)CNC(C)C)C=C1 HMDB60994
COC12C[C@@H](CO)CN(C)C1CC1=CNC3=CC=CC2=C13 HMDB60995
CCN(CC)CCN=C(O)C1=CC(O)=C(C=C1)N=C(C)O HMDB60996
CN(C)CC1CCCCC1(O)C1=CC(O)=CC=C1 HMDB60997
OC1=NC2=C(O1)C=C(O)C(Cl)=C2 HMDB60998
CC12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2O HMDB60999
FC1=CC=C(C=C1)C(=O)CCCN1C=CC(C=C1)=C1C=CC(=[Cl+])C=C1 HMDB61000
NC1CCC(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12 HMDB61002
CSN1C2=CC=CC=C2N=C1C1=NC=CC(OCC(F)(F)F)=C1C HMDB61003
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C HMDB61004
CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N)=C1)C(O)=O HMDB61005
CCC(=O)N(C1CCNCC1)C1=CC=CC=C1 HMDB61006
CNCC1CCCCC1(O)C1=CC(OC)=CC=C1 HMDB61007
ClC1=CC(=CC=C1)N1CCNCC1 HMDB61008
CC1=C(N)C(C)=C(C(=C1N(=O)=O)C(C)(C)C)N(=O)=O HMDB61009
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCNCC1 HMDB61010
CNCCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2 HMDB61011
C[C@@H](O[C@H]1OCCN[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F HMDB61012
OC1=CC=C(CCN2CCC(CC2)N=C2NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1 HMDB61013
CC(C)C1=C(C(=O)NC2=CC=C(O)C=C2)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 HMDB61014
CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 HMDB61015
C[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(O)C(=O)CO HMDB61016
C1CN(CCN1)C1=NC=CC=N1 HMDB61017
CO[C@H]1CNCC[C@H]1N=C(O)C1=C(OC)C=C(N)C(Cl)=C1 HMDB61018
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@H](OC(=O)[C@@H]2C)C(C)O)OC)O[C@@H](C)[C@@H]1O HMDB61019
CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)C(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC HMDB61020
CS(=O)(=O)NC1=CC=C2NC(=CC2=C1)C(=O)N1CCN(CC1)C1=C(N)C=CC=N1 HMDB61021
C[C@@H]1CC2C3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO HMDB61022
CNCCN1C2=CC=CC=C2SC([C@@H](OC(C)=O)C1=O)C1=CC=C(OC)C=C1 HMDB61023
CC(C)NCCC(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=N1 HMDB61024
OC1=NC2=C(C=CC(Cl)=C2)N1C1CCNCC1 HMDB61025
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O HMDB61026
CC12CCC3C(CCC4=CC(O)=C(O)C=C34)C1CC[C@@]2(O)C#C HMDB61027
COC1=CC(=CC(O)=C1O)[C@@H]1C2C(COC2=O)[C@@H](OC2OC3CO[C@@H](C)OC3[C@H](O)[C@H]2O)C2=CC3=C(OCO3)C=C12 HMDB61028
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)=C1C1=C(Cl)C(Cl)=CC=C1 HMDB61029
CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C HMDB61030
COC1=C(C=C(Cl)C=C1)C(O)=NCCC1=CC=C(C=C1)S(=O)(=O)NC(O)=N[C@H]1CC[C@H](O)CC1 HMDB61031
CCCCNCCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F HMDB61032
C[C@]12C[C@H](O)C3C(C[C@@H](O)C4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO HMDB61033
CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@H]1[C@@H](O)CC2=CC=CC=C12 HMDB61034
CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1 HMDB61035
CCC(OC(C)=O)C(CC(C)NC)(C1=CC=CC=C1)C1=CC=CC=C1 HMDB61036
OC(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N HMDB61037
OC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 HMDB61039
CC(O)C1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1 HMDB61040
COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(=O)OC)=C(C)N=C1C HMDB61041
CCNCC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 HMDB61042
CC(C)CN1CCC2(CC1)NC1=C3N=C(O)\C(C)=C/C=C\[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)\C=C/O[C@@]4(C)OC5=C(C4=O)C(C1=N2)=C(C(O)=C5C)C3=O HMDB61043
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)(C)O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1 HMDB61044
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCC(O)C1=CC=CC=C1 HMDB61045
CN=C(O)C(O)C1=CC2=C(C=CN2C2CCN(CCC3=CC=CC=C3F)CC2)C(O)=C1 HMDB61046
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12 HMDB61047
[H][C@@]12CC[C@@H](C)C(O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CC(=O)[C@@H](C)\C=C(C)/[C@@H](O)[C@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C\C=C(C)/[C@H](C2)OC)[C@H](C)C[C@H]1CC[C@H](O)[C@@H](O)C1 HMDB61048
[H][C@]12OC(O)(C(C)CC1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(C(C)C(O)CC(=O)C(CC=C)\C=C(C)/CC(C)C[C@@H]2OC)C(\C)=C\C1CC[C@H](O)C(O)C1 HMDB61049
CC[C@H](N)C(O)=O HMDB61050
CNCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 HMDB61051
CC1=NN=C2C(O)N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12 HMDB61052
OCC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12 HMDB61053
[H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3C4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2=C1 HMDB61054
CCNC1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N HMDB61055
C1CN(CCN1)C1=NSC2=CC=CC=C12 HMDB61056
[H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3C4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2=C1 HMDB61057
OC(=O)CCN1N=C2C=CC=CN2C1=O HMDB61058
ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C4OC4C=CN3C2=O)CC1 HMDB61059
OC1=C(Cl)C=C(C=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1 HMDB61060
[H][C@]12CCC[C@]([H])(C[C@@H](C1)NC(=O)C1=NNC3=CC=CC=C13)N2C HMDB61061
[H][C@]12CCC[C@@]([H])(CC(C1)N=C(O)C1=NN(C)C3=C1C=CC=C3O)N2C HMDB61062
CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C HMDB61063
C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)C[C@H](O)C(=O)C=C12 HMDB61064
C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)[C@H](O)CC(=O)C=C12 HMDB61065
OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1[CH]NC2=C1NC(=N)N=C2O HMDB61067
CN1C=NC(=C1[S+](C)C1=NC=NC2=C1N=CN2)N(=O)=O HMDB61068
NC1=C2N=CN([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3F)C2=NC(Cl)=N1 HMDB61069
[H][C@]12CC3=C4C(O[C@@H]5C(=O)CC[C@H]1[C@]45CCN2)=C(OC)C=C3 HMDB61070
CCCOC1=C(C=C(C=C1)S(N)(=O)=O)C1=NC2=C(N(C)N=C2CCC)C(=O)N1 HMDB61071
CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1 HMDB61072
[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1(O)[C@@]45CCN2)=C(O)C=C3 HMDB61073
[H][C@@]12CC3=C4C(O[C@H]5[C@@H](O)CC[C@]1(O)[C@@]45CCN2)=C(OC)C=C3 HMDB61074
[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2)=C(OC)C=C3 HMDB61075
[H][C@@]12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(O)C=C3 HMDB61076
[H]C12CC3=C4C(O[C@H]5[C@@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(OC)C=C3 HMDB61077
[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(OC)C=C3 HMDB61078
C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1 HMDB61079
C[C@H]1O[C@@]2(CS1)CN1CCC2CC1 HMDB61080
C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1 HMDB61081
CCC1(C)OC(=O)N=C1O HMDB61082
CCCCNCC(O)C1=CC(Cl)=CC2=C1C1=C(C=C(Cl)C=C1)\C2=C\C1=CC=C(Cl)C=C1 HMDB61083
CNCCOC1=CC=C(C=C1)C(=C(\[C@@H](C)O)C1=CC=CC=C1)\C1=CC=CC=C1 HMDB61085
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1 HMDB61086
CC\C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=CC=C1 HMDB61087
C[C@H]1CCC2[C@H](C)[C@H](O)O[C@H]3OC4(C)CC[C@H]1[C@]23OO4 HMDB61088
OCC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12 HMDB61089
CC1=NC=C2C(O)N=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12 HMDB61090
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(CO)C(OC)=C1C HMDB61091
C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(O)=O HMDB61092
CC1(C)OC(=O)N=C1O HMDB61093
C\C(\C=C\C1=C(CO)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O HMDB61095
NC(=N)N=C(O)CC1=C(Cl)C(O)=CC(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=C1Cl HMDB61096
C[C@@]12CCC3C(CCC4=CC(O)=CC=C34)C1CC[C@]2(O)C#C HMDB61097
COC1=C(OC)C=C2C3C[C@@H](O)[C@@H](CC(C)C)CN3CCC2=C1 HMDB61098
[H]C12CC3(O)CC(O)(C1)CC(C2)(C3)[C@H](N)C(=O)N1[C@@H]2C[C@@H]2C[C@@H]1C#N HMDB61099
CC(=O)OCC(CCN1C=NC2=C1NC(=N)N=C2O)COC(C)=O HMDB61100
BrC1=C(NC2=NCCN2)C=CC2=C1N=CC(=O)N2 HMDB61101
OC1=NC2=C(NC1)C=CC(NC1=NCCN1)=C2Br HMDB61102
O[C@@H]1[C@@H](O)[C@@H](C[C@@H]([C@H]1O)C(O)=O)N1N=C(C(=[NH2+])[N-]C1=[NH2+])C1=C(Cl)C(Cl)=CC=C1 HMDB61103
CN(CC1=NC2=C(N)NC(=N)NC2=NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O HMDB61104
CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=C(O)C=CC=N1 HMDB61105
CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO HMDB61106
O=C1CC2(CCCC2)CC(=O)N1CCCCN1(=O)CCN(CC1)C1=NC=CC=N1 HMDB61107
OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)C1=NC=CC=N1)C(=O)C2 HMDB61108
OC1=CN=C(N=C1)N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1 HMDB61109
OC1C(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)CC11CCCC1 HMDB61110
NC1=C(OS(O)(=O)=O)C=NC=C1 HMDB61120
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 HMDB61121
CC(C)NCC(O)COC1=CC=C(O)C=C1CC=C HMDB61122
CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1 HMDB61123
CC\C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1 HMDB61124
CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1 HMDB61125
C[C@]12CCC3C([C@H]4C[C@H]4C4CC(CC[C@]34C)S(O)(=O)=O)C1[C@@H]1C[C@@H]1C21CCC(=O)O1 HMDB61126
[H][C@]12CCN(CC1)CC2OC(=O)N1C[C@H](O)C2=C(C=CC=C2)[C@@H]1C1=CC=CC=C1 HMDB61127
[H]C(CCNC)(OC1=C2C=CC(OC)=C(OS(O)(=O)=O)C2=CC=C1)C1=CC=CO1 HMDB61128
COC1=CC(C)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC HMDB61129
CC1=CC=NC2=C1NC(=O)C1=C(N=CC(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)=C1)N2C1CC1 HMDB61130
CCCCNCC(O)COC1=C(Cl)C=CC(=C1)C(O)=O HMDB61131
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C(F)(F)F HMDB61132
CC(COC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)\N=C1/C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1 HMDB61133
NCCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 HMDB61134
CNCCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 HMDB61135
COC1=C(O)C2=C(NC=C2CCNC(C)=O)C=C1O HMDB61136
[H][C@@]12CC3=C4C(O[C@H]5[C@@H](CC[C@]1([H])[C@@]45CCN2C)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)=C(O)C=C3 HMDB61137
CCC(OC(C)=O)C(CC(C)N)(C1=CC=CC=C1)C1=CC=CC=C1 HMDB61138
C[N+](C)(CC\C=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O HMDB61139
CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1 HMDB61140
CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC=CC(OC2=CC=CC=C2)=C1 HMDB61142
C\C(=N/NC1=NN=CC2=CC=CC=C12)C(O)=O HMDB61143
[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C3 HMDB61144
COC[C@@H](NCC(O)=O)C(=O)NCC1=CC=C(O)C=C1 HMDB61146
CN(C)CCCN1C2=C(CCC3=C1C=CC=C3O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=CC(Cl)=C2 HMDB61147
NCC(=O)OCCO HMDB61148
[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C HMDB61149
CNC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O HMDB61150
CC(=O)NC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O HMDB61151
CCC1=C(CC)C=C2CC(CC2=C1)NCC(O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=C1C=CC(=O)N2 HMDB61152
CC1CN(CCC2=C1C=C(Cl)C=C2)S(O)(=O)=O HMDB61153
[H][C@]1(O[C@H]1CC1CC[C@@H](C\C(C)=C\C(O)=O)[C@H](O)[C@@H]1O)[C@@H](C)C(C)O HMDB61154
OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1 HMDB61155
OC(=O)CN1CCOCC1 HMDB61156
OCCON1CCOCC1 HMDB61157
CC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O HMDB61158
C[C@H]1[C@H](C)C(OC(=O)N2CCC3=C(C=C(Cl)C=C3)C(C)C2)O[C@H]([C@@H]1C)C(O)=O HMDB61159
NCCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 HMDB61160
FC1=CC=CC=C1C1=NCC(=O)NC2=C1C=C(Cl)C=C2 HMDB61161
O=NC1CCNCC1 HMDB61162
OC1CCN(C1)N=O HMDB61163
[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 HMDB61164
CC1=C(C=CC=C1)C(OCCN)C1=CC=CC=C1 HMDB61165
COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1 HMDB61166
CNCC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1 HMDB61167
CNCC1=NC(CSCCN\C(NC)=C\[N+]([O-])=O)=CS1 HMDB61168
CCC(OC(C)=O)C(CC(C)NC)(C1=CC=CC=C1)C1=CC=CC=C1 HMDB61169
O[C@@H]1[C@@H](O)C(ONCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O HMDB61170
NCC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1 HMDB61172
NS(=O)(=O)C1=CC=C(Cl)C=C1 HMDB61173
CCN1C(=O)NC(C1=O)C1=CC=C(O)C=C1 HMDB61174
OC1=CC=C(C=C1)C1=NCC(=O)NC2=CC=C(Cl)C=C12 HMDB61175
[Br-].CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(COC(=O)C1=CC=CC=C1)C1=CC=CC=C1 HMDB61176
O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@H]([C@@H]1O)C(O)=O HMDB61177
[H][C@@]12C[C@]3([H])N(C(=O)[C@H](C)N([C@H](CCC4=CC=CC=C4)C(=O)OCC)C3=O)[C@@]1([H])CCCC2 HMDB61178