CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O	DB00006
CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O	DB00014
NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O	DB00035
CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	DB00050
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C	DB00091
[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O	DB00104
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(=O)O[C@]([H])(C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co]C#N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)N1C=NC2=CC(C)=C(C)C=C12	DB00115
N[C@@H](CC1=CN=CN1)C(O)=O	DB00117
N[C@@H](CC1=CC=CC=C1)C(O)=O	DB00120
[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2	DB00121
C[N+](C)(C)CCO	DB00122
NCCCC[C@H](N)C(O)=O	DB00123
N[C@@H](CCCNC(N)=N)C(O)=O	DB00125
[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO	DB00126
N[C@@H](CC(O)=O)C(O)=O	DB00128
N[C@@H](CCC(N)=O)C(O)=O	DB00130
N[C@@H](CO)C(O)=O	DB00133
CSCC[C@H](N)C(O)=O	DB00134
N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	DB00135
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	DB00136
CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1	DB00140
N[C@@H](CCC(O)=O)C(O)=O	DB00142
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	DB00143
NCC(O)=O	DB00145
CC(C)C[C@H](N)C(O)=O	DB00149
N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	DB00150
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N	DB00152
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	DB00153
C[C@@H](O)[C@H](N)C(O)=O	DB00156
NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1	DB00158
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O	DB00159
C[C@H](N)C(O)=O	DB00160
CC(C)[C@H](N)C(O)=O	DB00161
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	DB00162
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C	DB00163
CC1=C(O)C(CO)=C(CO)C=N1	DB00165
CC[C@H](C)[C@H](N)C(O)=O	DB00167
CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	DB00169
OC(=O)[C@@H]1CCCN1	DB00172
NC1=C2NC=NC2=NC=N1	DB00173
[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC	DB00175
COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F	DB00176
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O	DB00177
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC	DB00178
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO	DB00180
NCC(CC(O)=O)C1=CC=C(Cl)C=C1	DB00181
CC(N)CC1=CC=CC=C1	DB00182
CN1CCCC1C1=CN=CC=C1	DB00184
CC1O[C@@]2(CS1)CN1CCC2CC1	DB00185
OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2	DB00186
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1	DB00187
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O	DB00188
C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O	DB00190
CC(C)(N)CC1=CC=CC=C1	DB00191
COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C	DB00193
CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1	DB00195
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	DB00196
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1	DB00198
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]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	DB00199
[H]O[Co+]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=N[C@@](C)([C@@]1([H])[C@H](CC(=O)N)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO)N1C=NC2=CC(C)=C(C)C=C12)[C@@](C)(CC(N)=O)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C(C)(C)[C@@H]3CCC(=O)N	DB00200
CN1C=NC2=C1C(=O)N(C)C(=O)N2C	DB00201
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	DB00202
CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1	DB00203
CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1	DB00204
CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1	DB00205
[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2	DB00206
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]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	DB00207
ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2	DB00208
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1	DB00209
COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2	DB00210
COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1	DB00211
COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1	DB00213
CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1	DB00214
CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	DB00215
CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2	DB00216
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O	DB00218
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C	DB00220
CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O	DB00222
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	DB00223
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12	DB00224
O=C1[O-][Gd+3]234567[O]=C(C[N]2(CC[N]3(CC([O-]4)=O)CC[N]5(CC(=[O]6)NC)CC(=O)[O-]7)C1)NC	DB00225
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC	DB00227
CC(C)C[C@H](CN)CC(O)=O	DB00230
CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1	DB00231
CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O	DB00232
NC1=CC(O)=C(C=C1)C(O)=O	DB00233
CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1	DB00235
CCC(C)C1(CC)C(=O)NC(=O)NC1=O	DB00237
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1	DB00238
ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1	DB00239
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C	DB00240
CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O	DB00241
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1	DB00242
COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1	DB00243
NC1=CC(C(O)=O)=C(O)C=C1	DB00244
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C	DB00245
ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1	DB00246
[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC	DB00248
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1	DB00250
CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1	DB00251
O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1	DB00252
[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O	DB00254
ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1	DB00257
[Ca++].CC([O-])=O.CC([O-])=O	DB00258
NC1=CC=C(C=C1)S(N)(=O)=O	DB00259
N[C@@H]1CONC1=O	DB00260
ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl	DB00261
ClCCNC(=O)N(CCCl)N=O	DB00262
CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C	DB00263
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1	DB00264
CCN(C(=O)C=CC)C1=CC=CC=C1C	DB00265
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	DB00268
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C	DB00270
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I	DB00271
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2	DB00273
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O	DB00275
CN1C2=C(NC=N2)C(=O)N(C)C1=O	DB00277
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2	DB00278
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O	DB00279
CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C	DB00280
CCN(CC)CC(=O)NC1=C(C)C=CC=C1C	DB00281
NCCC(O)(P(O)(O)=O)P(O)(O)=O	DB00282
CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	DB00283
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O	DB00284
COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1	DB00285
[Na+].[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS([O-])(=O)=O)C=C3CC[C@@]21[H]	DB00286
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F	DB00287
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O	DB00288
CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1	DB00289
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C	DB00290
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl	DB00291
CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1	DB00292
[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]	DB00294
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O	DB00295
CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C	DB00296
CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C	DB00297
NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2	DB00299
C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O	DB00300
NC[C@H]1CC[C@@H](CC1)C(O)=O	DB00302
[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	DB00303
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]	DB00304
CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O	DB00305
CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C	DB00307
CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	DB00308
NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12	DB00310
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O	DB00312
CCCC(CCC)C(O)=O	DB00313
[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O	DB00314
CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12	DB00315
CC(=O)NC1=CC=C(O)C=C1	DB00316
COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1	DB00317
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O	DB00318
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O	DB00319
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O	DB00320
CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12	DB00321
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O	DB00322
CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O	DB00323
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C	DB00324
O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N	DB00325
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O	DB00327
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	DB00328
CC[C@@H](CO)NCCN[C@@H](CC)CO	DB00330
CN(C)C(=N)NC(N)=N	DB00331
[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C	DB00332
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	DB00333
CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2	DB00334
CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1	DB00335
[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC	DB00337
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C	DB00338
NC(=O)C1=NC=CN=C1	DB00339
OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	DB00341
COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	DB00343
CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12	DB00344
NC1=CC=C(C=C1)C(=O)NCC(O)=O	DB00345
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1	DB00346
CN1C(=O)OC(C)(C)C1=O	DB00347
[O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O	DB00348
CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O	DB00349
NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1	DB00350
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C	DB00351
NC1=NC(=S)C2=C(N1)N=CN2	DB00352
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO	DB00353
C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O	DB00355
ClC1=CC2=C(OC(=O)N2)C=C1	DB00356
OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F	DB00358
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1	DB00359
CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2	DB00360
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC	DB00361
[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O	DB00362
CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12	DB00363
O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O	DB00364
CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1	DB00366
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]	DB00367
NC[C@H](O)C1=CC(O)=C(O)C=C1	DB00368
NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1	DB00369
CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1	DB00370
CCCC(C)(COC(N)=O)COC(N)=O	DB00371
CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1	DB00373
[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1	DB00374
ClCC1CO1.NCCNCCNCCNCCN	DB00375
OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1	DB00376
[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2	DB00377
CC(N)COC1=C(C)C=CC=C1C	DB00379
C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	DB00380
CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC	DB00381
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1	DB00384
[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	DB00385
CNC[C@H](O)C1=CC(O)=CC=C1	DB00388
[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	DB00390
COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C	DB00393
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB00394
CCCC(C)(COC(N)=O)COC(=O)NC(C)C	DB00395
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	DB00396
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1	DB00398
OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O	DB00399
COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC	DB00400
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C	DB00401
CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1	DB00402
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	DB00404
CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1	DB00405
CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C	DB00406
CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2	DB00408
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O	DB00410
[Cl-].C[N+](C)(C)CCOC(N)=O	DB00411
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1	DB00412
CCCN[C@H]1CCC2=C(C1)SC(N)=N2	DB00413
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	DB00415
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O	DB00417
CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O	DB00418
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	DB00419
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O	DB00421
COC(=O)C(C1CCCCN1)C1=CC=CC=C1	DB00422
COC1=CC=CC=C1OCC(O)COC(N)=O	DB00423
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1	DB00424
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1	DB00425
CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O	DB00426
CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1	DB00427
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	DB00428
OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]	DB00429
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl	DB00431
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F	DB00432
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1	DB00433
CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12	DB00434
[N]=O	DB00435
NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F	DB00436
O=C1N=CN=C2NNC=C12	DB00437
[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1	DB00438
COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC	DB00440
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F	DB00441
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C	DB00442
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB00443
[H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@]2([H])O[C@]1([H])O[C@]2([H])CO[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]1([H])O)C1=CC=CS1	DB00444
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O	DB00445
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O	DB00446
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1	DB00448
FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12	DB00450
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O	DB00451
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1	DB00454
CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2	DB00455
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1	DB00457
CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12	DB00458
COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1	DB00459
COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C	DB00460
COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2	DB00461
[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1	DB00462
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1	DB00465
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12	DB00468
[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1	DB00470
OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1	DB00471
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1	DB00472
CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O	DB00474
CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=N(=O)C1	DB00475
CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1	DB00476
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2	DB00477
CC(N)C12CC3CC(CC(C3)C1)C2	DB00478
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	DB00479
NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O	DB00480
OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2	DB00481
CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F	DB00482
BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12	DB00484
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O	DB00485
[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC	DB00486
CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C	DB00488
CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	DB00489
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1	DB00490
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	DB00491
CCC(=O)OC(OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C	DB00492
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	DB00493
CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N	DB00494
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O	DB00495
NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1	DB00496
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O	DB00497
CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F	DB00499
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1	DB00500
C\N=C(\NCCSCC1=C(C)NC=N1)NC#N	DB00501
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1	DB00502
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1	DB00503
CC(=O)OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O	DB00507
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2	DB00512
NCCCCCC(O)=O	DB00513
[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C	DB00514
N[Pt](N)(Cl)Cl	DB00515
CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2	DB00518
[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O	DB00519
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN	DB00520
CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2	DB00521
C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O	DB00523
CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O	DB00524
CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1	DB00525
[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1	DB00526
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC	DB00527
OC(=O)P(O)(O)=O	DB00529
COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1	DB00530
ClCCN(CCCl)P1(=O)NCCCO1	DB00531
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O	DB00535
NC(N)=N	DB00536
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	DB00537
[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O	DB00538
CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1	DB00539
CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12	DB00540
[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC	DB00541
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O	DB00542
ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1	DB00543
FC1=CNC(=O)NC1=O	DB00544
CN(C)C(=O)OC1=C[N+](C)=CC=C1	DB00545
[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB00547
OC(=O)CCCCCCCC(O)=O	DB00548
COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C	DB00549
CCCC1=CC(=O)NC(=S)N1	DB00550
CC(=O)NO	DB00551
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O	DB00552
COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	DB00553
CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O	DB00554
NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1	DB00555
FC(F)(F)C(F)(F)C(F)(F)F	DB00556
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	DB00557
[H][C@]1(OC(=C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	DB00558
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1	DB00559
[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C	DB00560
CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	DB00561
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	DB00563
NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12	DB00564
[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1	DB00565
OC(=O)[C@@H](S)[C@@H](S)C(O)=O	DB00566
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	DB00567
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O	DB00569
[H][C@@]12N(C)C3=C(C=C(C(OC)=C3)[C@]3(C[C@@H]4CN(C[C@](O)(CC)C4)CCC4=C3NC3=CC=CC=C43)C(=O)OC)[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H]	DB00570
CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12	DB00571
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1	DB00572
CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1	DB00573
ClC1=CC=CC(Cl)=C1NC1=NCCN1	DB00575
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O	DB00577
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	DB00581
C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	DB00582
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	DB00584
CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O	DB00585
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl	DB00586
[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	DB00588
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1	DB00590
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO	DB00591
CCC1(C)CC(=O)NC1=O	DB00593
NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1	DB00594
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	DB00596
[Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1	DB00597
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1	DB00598
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1	DB00601
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O	DB00602
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C	DB00603
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O	DB00605
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O	DB00607
CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1	DB00608
CCC1=NC=CC(=C1)C(N)=S	DB00609
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1	DB00611
CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1	DB00612
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=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]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21	DB00615
[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O	DB00618
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1	DB00619
[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB00620
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C	DB00621
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1	DB00622
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	DB00623
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	DB00624
FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1	DB00625
CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC	DB00626
OC(=O)C1=CN=CC=C1	DB00627
OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2	DB00628
NCCCC(O)(P(O)(O)=O)P(O)(O)=O	DB00630
[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12	DB00631
CCCCCCCCCCCCCCCCCCCCCCO	DB00632
C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1	DB00633
CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1	DB00634
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB00635
ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1	DB00639
NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1	DB00640
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC	DB00641
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(CCC2=CNC3=C2C(O)=NC(=N)N3)C=C1)C(O)=O	DB00642
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1	DB00643
CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1	DB00645
C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O	DB00646
CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1	DB00647
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl	DB00648
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O	DB00649
[H]C(=O)N1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2	DB00650
CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O	DB00651
C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C	DB00652
[Mg++].[O-]S([O-])(=O)=O	DB00653
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1	DB00654
ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1	DB00656
CNC1(C)C2CCC(C2)C1(C)C	DB00657
NCC=C.ClCC1CO1	DB00658
CC(=O)NCCCS(O)(=O)=O	DB00659
CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1	DB00660
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1	DB00661
COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1	DB00662
CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F	DB00665
CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O	DB00666
OP(O)(O)=O.OP(O)(O)=O.NCCC1=CN=CN1	DB00667
CNC[C@H](O)C1=CC(O)=C(O)C=C1	DB00668
CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1	DB00669
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\C1=CSC(N)=N1)C(O)=O	DB00671
CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	DB00672
C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	DB00673
[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3	DB00674
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	DB00675
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	DB00678
CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1	DB00679
[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2	DB00681
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2	DB00682
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12	DB00683
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O	DB00684
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O	DB00686
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C	DB00687
COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C	DB00688
CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F	DB00690
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O	DB00691
CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1	DB00692
OC1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=C(O)C=C1	DB00693
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O	DB00694
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O	DB00695
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O	DB00696
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1	DB00697
[O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O	DB00698
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC	DB00700
smiles	DB00702
CN1N=C(SC1=NC(C)=O)S(N)(=O)=O	DB00703
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O	DB00704
CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2	DB00705
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O	DB00706
CC(O)C1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C(C)OC(C)C1=C2NC(\C=C4/N=C(/C=C5\N\C(=C/C6=N/C(=C\2)/C(C)=C6C(C)O)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)=C1C)/C(CCC(O)=O)=C3C	DB00707
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1	DB00708
NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1	DB00709
CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O	DB00710
CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1	DB00712
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O	DB00713
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23	DB00714
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1	DB00715
CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O	DB00716
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]	DB00717
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N)N=CN=C12)OCOC(=O)C(C)(C)C	DB00718
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	DB00722
CC(C)CN1C=NC2=C1C1=CC=CC=C1N=C2N	DB00724
[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1	DB00725
CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12	DB00726
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O	DB00727
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1	DB00728
CC(C)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O	DB00731
[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2	DB00732
C[N+]1=C(\C=N\O)C=CC=C1	DB00733
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1	DB00734
CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12	DB00735
COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1	DB00736
CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1	DB00737
NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1	DB00738
NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2	DB00740
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	DB00741
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	DB00742
[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O	DB00743
CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1	DB00744
NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	DB00745
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	DB00746
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1	DB00747
CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1	DB00748
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1	DB00749
CCCNC(C)C(=O)NC1=CC=CC=C1C	DB00750
NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21	DB00751
N[C@@H]1CC1C1=CC=CC=C1	DB00752
FC(F)OC(Cl)C(F)(F)F	DB00753
CCN1C(=O)NC(C1=O)C1=CC=CC=C1	DB00754
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O	DB00755
OC1=C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)C(Cl)=C(Cl)C=C1Cl	DB00756
[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2	DB00757
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl	DB00758
[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O	DB00759
[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H]	DB00760
[Cl-].[K+]	DB00761
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2	DB00762
CN1C=CNC1=S	DB00763
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB00764
C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O	DB00765
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO	DB00766
CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2	DB00768
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O	DB00770
C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	DB00771
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC	DB00772
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O	DB00773
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O	DB00775
NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12	DB00776
NNCCC1=CC=CC=C1	DB00780
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC1=O)C(C)O	DB00781
CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C	DB00782
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	DB00783
CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1	DB00784
NC1=NC(=O)C2=C(N1)N(COCCO)C=N2	DB00787
COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O	DB00788
[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O	DB00789
[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O	DB00790
CCC1(C(=O)NCNC1=O)C1=CC=CC=C1	DB00794
OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1	DB00795
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	DB00796
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1	DB00798
CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1	DB00799
OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12	DB00800
CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O	DB00802
[H]C(C)(CC)CCCC(O)=N[C@@]([H])(CCN)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CCN)C(O)=N[C@@]1([H])CCN=C(O)C([H])(N=C(O)[C@@]([H])(CCN)N=C(O)[C@]([H])(CCN)N=C(O)[C@@]([H])(CC(C)C)N=C(O)C([H])(CC(C)C)N=C(O)[C@]([H])(CCN)N=C1O)[C@@]([H])(C)O)[C@@]([H])(C)O	DB00803
CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1	DB00804
CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C	DB00806
CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC	DB00807
CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O	DB00808
CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1	DB00809
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	DB00811
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1	DB00813
CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O	DB00814
[Na+].CCCCCCCCCCCCOS([O-])(=O)=O	DB00815
CC(C)NCC(O)C1=CC(O)=CC(O)=C1	DB00816
CC(C)C1=CC=CC(C(C)C)=C1O	DB00818
CC(=O)NC1=NN=C(S1)S(N)(=O)=O	DB00819
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1	DB00820
CCN(CC)C(=S)SSC(=S)N(CC)CC	DB00822
[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]	DB00823
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O	DB00825
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3	DB00826
C[C@@H]1O[C@@H]1P(O)(O)=O	DB00828
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1	DB00829
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	DB00831
[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	DB00833
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]	DB00834
CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1	DB00835
CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1	DB00836
[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	DB00838
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1	DB00839
smiles	DB00840
CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1	DB00841
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2	DB00842
COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1	DB00843
O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5	DB00844
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO	DB00846
NCCS	DB00847
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1	DB00850
CN(C)N=NC1=C(N=CN1)C(N)=O	DB00851
CN[C@@H](C)[C@@H](O)C1=CC=CC=C1	DB00852
CN1N=NC2=C(N=CN2C1=O)C(N)=O	DB00853
[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2	DB00854
NCC(=O)CCC(O)=O	DB00855
CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12	DB00857
[H][C@](N)(C(O)=O)C(C)(C)S	DB00859
[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	DB00860
OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1	DB00861
CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1	DB00862
CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O	DB00863
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC	DB00864
C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1	DB00865
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC	DB00868
CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O	DB00869
CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1	DB00871
CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1	DB00872
[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB00873
COC1=CC=CC=C1OCC(O)CO	DB00874
CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O	DB00876
[H][C@@]1(C[C@H](C)[C@]2([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](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC	DB00877
ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1	DB00878
NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1	DB00879
NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1	DB00880
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O	DB00881
CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1	DB00882
[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O	DB00883
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O	DB00884
CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O	DB00887
CN(CCCl)CCCl	DB00888
CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2	DB00889
smiles	DB00893
smiles	DB00895
[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB00896
CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12	DB00897
CCO	DB00898
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC	DB00899
OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O	DB00900
CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1	DB00903
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2	DB00904
CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1	DB00905
CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1	DB00906
[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1	DB00908
NS(=O)(=O)CC1=NOC2=CC=CC=C12	DB00909
[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C	DB00910
CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O	DB00911
CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O	DB00912
NC12CC3CC(CC(C3)C1)C2	DB00915
CC1=NC=C(N1CCO)[N+]([O-])=O	DB00916
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O	DB00917
CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2	DB00918
CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12	DB00920
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	DB00921
CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12	DB00924
CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1	DB00925
NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	DB00927
NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	DB00928
CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC	DB00929
smiles	DB00930
[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O	DB00932
CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21	DB00934
CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C	DB00935
OC(=O)C1=CC=CC=C1O	DB00936
CCN(CC)C(C)C(=O)C1=CC=CC=C1	DB00937
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1	DB00938
CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1	DB00939
CC(=O)OC1=CC=CC=C1C(O)=O	DB00945
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12	DB00947
NC(=O)OCC(COC(N)=O)C1=CC=CC=C1	DB00949
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	DB00950
NNC(=O)C1=CC=NC=C1	DB00951
CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1	DB00952
CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2	DB00953
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O	DB00956
[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O	DB00957
N.N.O=C1O[Pt]OC(=O)C11CCC1	DB00958
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C	DB00959
CC(C)NCC(O)COC1=CC=CC2=C1C=CN2	DB00960
CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C	DB00961
CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N	DB00962
NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1	DB00963
NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1	DB00964
smiles	DB00965
CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O	DB00966
ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1	DB00967
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O	DB00968
CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2	DB00969
[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C	DB00970
S=[Se]=S	DB00971
CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O	DB00972
O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1	DB00973
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O	DB00974
OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1	DB00975
[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1	DB00976
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	DB00977
CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1	DB00979
CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2	DB00980
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O	DB00982
COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1	DB00983
CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1	DB00985
[H][C@@]1(CC[N+](C)(C)C1)OC(=O)[C@@](O)(C1CCCC1)C1=CC=CC=C1	DB00986
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	DB00987
NCCC1=CC(O)=C(O)C=C1	DB00988
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C	DB00989
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C	DB00990
OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1	DB00991
CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O	DB00993
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	DB00994
CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	DB00995
NCC1(CC(O)=O)CCCCC1	DB00996
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O	DB00997
CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O	DB00998
NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1	DB00999
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1	DB01001
OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O	DB01003
NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1	DB01004
NC(=O)NO	DB01005
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N	DB01006
ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1	DB01007
CS(=O)(=O)OCCCCOS(C)(=O)=O	DB01008
CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1	DB01009
CC[N+](C)(C)C1=CC(O)=CC=C1	DB01010
CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1	DB01011
C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12	DB01012
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB01013
OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O	DB01014
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1	DB01015
COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	DB01016
[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2	DB01017
NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl	DB01018
CC(C[N+](C)(C)C)OC(N)=O	DB01019
[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O	DB01020
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O	DB01022
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC	DB01023
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C	DB01024
CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1	DB01026
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	DB01029
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O	DB01030
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O	DB01032
S=C1N=CNC2=C1NC=N2	DB01033
CCN(CC)CCNC(=O)C1=CC=C(N)C=C1	DB01035
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C	DB01036
CC(CC1=CC=CC=C1)N(C)CC#C	DB01037
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1	DB01039
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12	DB01041
N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O	DB01042
CC12CC3CC(C)(C1)CC(N)(C3)C2	DB01043
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1	DB01044
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=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]1C)C(O)=C2C(O)=C3C	DB01045
[H][C@@]12CC(=O)[C@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2)C(F)(F)CCCC	DB01046
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O	DB01047
NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1	DB01048
CC(C)CC1=CC=C(C=C1)C(C)C(O)=O	DB01050
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O	DB01053
CCOP(=O)(OCC)SCC[N+](C)(C)C	DB01057
O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1	DB01058
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	DB01060
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	DB01062
CC(C)NCC(O)C1=CC(O)=C(O)C=C1	DB01064
[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	DB01066
CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	DB01067
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1	DB01068
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C	DB01069
COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	DB01072
NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	DB01073
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1	DB01075
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1	DB01076
CC(O)(P(O)(O)=O)P(O)(O)=O	DB01077
NC(CCC(O)=O)C=C	DB01080
CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1	DB01081
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O	DB01082
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	DB01083
CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1	DB01084
CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O	DB01085
CCOC(=O)C1=CC=C(N)C=C1	DB01086
COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1	DB01087
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O	DB01088
CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12	DB01091
CS(C)=O	DB01093
CC(C)N1C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C2=CC=CC=C12)C1=CC=C(F)C=C1	DB01095
CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F	DB01097
CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O	DB01098
NC1=C(F)C=NC(=O)N1	DB01099
FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1	DB01100
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	DB01101
CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12	DB01104
smiles	DB01109
ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	DB01110
CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O	DB01111
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O	DB01112
CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1	DB01114
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC	DB01115
OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O	DB01117
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1	DB01118
CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2	DB01119
NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1	DB01123
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1	DB01124
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F	DB01126
ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	DB01127
CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F	DB01128
COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1	DB01129
[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB01130
CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1	DB01131
CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1	DB01132
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	DB01136
C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1	DB01137
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	DB01140
CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O	DB01141
[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12	DB01142
NCCCNCCSP(O)(O)=O	DB01143
NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O	DB01144
CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1	DB01148
CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1	DB01149
[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	DB01150
CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12	DB01151
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl	DB01153
CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O	DB01155
CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1	DB01156
CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1	DB01161
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1	DB01162
[Cl-].[Cl-].[Ca++]	DB01164
CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1	DB01165
O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2	DB01166
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1	DB01167
CNNCC1=CC=C(C=C1)C(=O)NC(C)C	DB01168
O=[As][As](=O)=O	DB01169
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C	DB01173
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1	DB01174
CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	DB01175
CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1	DB01176
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O	DB01177
[H][C@]12COC(=O)[C@]1([H])[C@@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O	DB01179
ClCCNP1(=O)OCCCN1CCCl	DB01181
CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	DB01182
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O)CCC2=O	DB01183
[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C	DB01185
CC1=CC(=O)N(O)C(=C1)C1CCCCC1	DB01188
FC(F)OC(F)C(F)(F)F	DB01189
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	DB01190
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O	DB01192
CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1	DB01193
CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O	DB01194
FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1	DB01195
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]	DB01196
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O	DB01197
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C	DB01200
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=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]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O	DB01201
CC[C@H](N1CCCC1=O)C(N)=O	DB01202
CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2	DB01203
OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1	DB01204
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1	DB01205
ClCCN(N=O)C(=O)NC1CCCCC1	DB01206
CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O	DB01210
[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC	DB01211
[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	DB01212
CC1=CNN=C1	DB01213
CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1	DB01214
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1	DB01215
[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C	DB01216
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N	DB01217
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O	DB01219
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=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]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O	DB01220
CNC1(CCCCC1=O)C1=CC=CC=C1Cl	DB01221
[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB01222
NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O	DB01223
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12	DB01224
CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O)C4OS(O)(=O)=O)C(O)=O)C(OS(O)(=O)=O)C3NS(O)(=O)=O)C(O)C2OS(O)(=O)=O)C(O)=O)C1O	DB01225
COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC	DB01226
[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C	DB01229
[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1	DB01232
CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC	DB01233
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	DB01234
N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O	DB01235
FCOC(C(F)(F)F)C(F)(F)F	DB01236
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl	DB01238
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O	DB01240
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1	DB01241
CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2	DB01242
CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1	DB01247
[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	DB01248
CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	DB01249
OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O	DB01250
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1	DB01254
C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN	DB01255
[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C	DB01256
CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1	DB01259
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO	DB01260
N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F	DB01261
NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1	DB01262
[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1	DB01263
[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1	DB01264
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O	DB01265
smiles	DB01266
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1	DB01267
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C	DB01268
[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21	DB01273
COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1	DB01274
NNC1=NN=CC2=CC=CC=C12	DB01275
COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	DB01280
O[Bi]1OC(=O)C2=CC=CC=C2O1	DB01294
CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1	DB01319
OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	DB01320
[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O	DB01327
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O	DB01330
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O	DB01331
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1	DB01337
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1	DB01339
smiles	DB01344
smiles	DB01345
[Li+]	DB01356
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3	DB01357
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	DB01362
CN[C@@H](C)[C@H](O)C1=CC=CC=C1	DB01364
C#CCN[C@@H]1CCC2=CC=CC=C12	DB01367
[H][C@@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)C1=NC=CC=C1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)[C@]([H])(CS[C@@H]3CN4CCC3CC4)CN1C(=O)[C@H](CC1=CC=C(C=C1)N(C)C)N(C)C2=O)C1=CC=CC=C1	DB01369
[Al]	DB01370
O=[Mg]	DB01377
[Mg++]	DB01378
[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	DB01380
[Na+].OC([O-])=O	DB01390
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O	DB01394
[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21	DB01395
[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O	DB01397
CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C	DB01400
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3	DB01406
[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1	DB01409
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C	DB01410
CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1	DB01413
[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O)=O	DB01415
[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	DB01416
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	DB01421
COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1	DB01428
smiles	DB01432
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O	DB01551
smiles	DB01575
C[C@H](N)CC1=CC=CC=C1	DB01576
CN[C@@H](C)CC1=CC=CC=C1	DB01577
C[C@H]1[C@@H](OCCN1C)C1=CC=CC=C1	DB01579
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	DB01586
FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2	DB01589
[H][C@@]1(C[C@@H](C)[C@]2([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](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC	DB01590
O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1	DB01591
[Fe]	DB01592
[Zn]	DB01593
N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O	DB01597
[H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	DB01598
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1	DB01601
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O	DB01606
OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O	DB01609
CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O	DB01610
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1	DB01611
CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2	DB01618
CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1	DB01620
CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1	DB01623
[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC	DB01627
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	DB01638
FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl	DB01656
CC1(C)[C@H]2CC[C@]1(C)C(=O)C2	DB01744
[H]\C1=C(\[H])/C(/C)=C([H])/[C@@]([H])(O)CC(=O)CC2=NC(=CO2)C(=O)N2CC[C@]([H])([C@]2([H])C(=O)O[C@]([H])(C(C)C)[C@]([H])(C)\C([H])=C([H])\C(O)=NC1)S(=O)(=O)CCN(CC)CC	DB01764
O=C(C1=CC=CC=C1)C1=CC=CC=C1	DB01878
O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1	DB02300
CC(C)O	DB02325
CC(C)C1=CC=C(C)C=C1O	DB02513
ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1	DB02546
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	DB02659
NC(=O)C1=CC=CN=C1	DB02701
CC(=O)OCC[N+](C)(C)C	DB03128
CC([O-])=O	DB03166
CCCCCCCCCCCCCCCCCC(O)=O	DB03193
OC1=CC=CC=C1	DB03255
[Cl-].[Fe+3].CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(C=C)=C([N-]4)/C=C4\N=C(\C=C\1/[N-]\2)C(C=C)=C4C)/C(C)=C3CCC(O)=O	DB03404
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	DB03619
NC(CO)(CO)CO	DB03754
OC(=O)C1=CC=CC=C1	DB03793
C[C@@]12CC[C@@H](CC1)C(C)(C)O2	DB03852
OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O	DB04173
OC(=O)CC(O)(CC(O)=O)C(O)=O	DB04272
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O	DB04335
CC(O)C(O)=O	DB04398
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O	DB04564
S=P(N1CC1)(N1CC1)N1CC1	DB04572
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O	DB04574
OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I	DB04711
OC1=C(I)C=C(Cl)C2=C1N=CC=C2	DB04815
[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1	DB04835
CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl	DB04837
C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	DB04843
COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1	DB04844
[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\C1=CSC(C)=N1	DB04845
CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N	DB04854
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2	DB04855
OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2	DB04861
[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]	DB04865
CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F	DB04868
C[C@H]1CNCCC2=CC=C(Cl)C=C12	DB04871
OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1	DB04890
CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1	DB04896
FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1	DB04908
[H][C@]12NC(=O)[C@]([H])(NC(=O)[C@]3([H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)C4=CC(Cl)=C(OC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6C[C@](C)(NCC7=CC=C(C=C7)C7=CC=C(Cl)C=C7)[C@@H](O)[C@H](C)O6)C(OC6=C(Cl)C=C(C=C6)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)=CC3=C5)C=C4)C1=CC(=C(O)C=C1)C1=C(C=C(O)C=C1O)[C@H](NC2=O)C(O)=O	DB04911
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC	DB04920
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1	DB04930
OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1	DB04938
smiles	DB04941
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O	DB04946
CC1=CN(C(=O)C=C1)C1=CC=CC=C1	DB04951
CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1	DB04953
OCC1=C[C@]2([H])C(=O)[C@]3(C=C(C)[C@H](OC(=O)C(\C)=C/C)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@]1([H])C(C)(C)[C@@]21[H]	DB05013
smiles	DB05015
CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1	DB05039
[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31	DB05109
OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1	DB05239
[Ag+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=NC=CC=N1	DB05245
CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1	DB05246
[Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O	DB05260
CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1	DB05271
COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1	DB05294
smiles	DB05311
smiles	DB05351
Cl.Cl.NCCC1=CN=CN1	DB05381
[H]C1(CC([H])(OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=NC4=C3NC(=N)N=C4O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=NC4=C(N)N=CN=C34)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])O)N2C=C(C)C(=N)N=C2O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(=N)N=C2O)N2C=NC3=C2NC(=N)N=C3O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(=N)N=C2O)N2C=C(C)C(O)=NC2=O)C([H])(COP(O)(=S)OC2([H])CC([H])(OC2([H])COP(O)(=S)OC2([H])C([H])(COP(O)(=S)OC3([H])C([H])(COP(O)(=S)OC4([H])C([H])(COP(O)(=S)OC5([H])C([H])(COP(O)(=S)OC6([H])C([H])(CO)OC([H])(N7C=NC8=C7NC(=N)N=C8O)C6([H])OCCOC)OC([H])(N6C=C(C)C(=N)N=C6O)C5([H])OCCOC)OC([H])(N5C=C(C)C(=N)N=C5O)C4([H])OCCOC)OC([H])(N4C=C(C)C(O)=NC4=O)C3([H])OCCOC)OC([H])(N3C=C(C)C(=N)N=C3O)C2([H])OCCOC)N2C=NC3=C(N)N=CN=C23)O1)N1C=NC2=C1NC(=N)N=C2O	DB05528
[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1	DB05676
[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	DB05812
CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1	DB06016
CC(=O)N[C@@H](CS)C(O)=O	DB06151
[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C	DB06176
[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O	DB06196
NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1	DB06201
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O	DB06203
CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1	DB06204
O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(O)=O)[C@@H](O[C@H]4O[C@H](CSCCC(O)=O)[C@@H](O[C@H]5O[C@H](CSCCC(O)=O)[C@@H](O[C@H]6O[C@H](CSCCC(O)=O)[C@@H](O[C@H]7O[C@H](CSCCC(O)=O)[C@@H](O[C@H]8O[C@H](CSCCC(O)=O)[C@@H](O[C@H]9O[C@H](CSCCC(O)=O)[C@@H](O[C@H]1O[C@@H]2CSCCC(O)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	DB06206
C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F	DB06207
CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1	DB06209
CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1	DB06210
[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@H](CNS(N)(=O)=O)C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	DB06211
CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2	DB06212
CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(N)=N1	DB06213
OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1	DB06216
COC[C@@H](NC(C)=O)C(=O)NCC1=CC=CC=C1	DB06218
[H][C@@]12CC3=CC=C(OC4=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)CCCCCCCCC(C)C)C(O)=O)C5=CC(=C4)[C@@]([H])(NC(=O)[C@@]([H])(NC1=O)C1=C(Cl)C(O)=CC(OC4=C(O)C=CC(=C4)[C@@H](NC)C(=O)N2)=C1)C(=O)N[C@]1([H])C2=CC(=C(O)C=C2)C2=C(C=C(O)C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(NC(=O)[C@@]([H])(NC1=O)[C@H](O)C1=CC(Cl)=C(O5)C=C1)C(=O)NCCCN(C)C)C=C3	DB06219
ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O	DB06228
COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1	DB06237
NCCCC(N)(C(F)F)C(O)=O	DB06243
[H]N([H])CC(=O)CCC(=O)OCCCCCC	DB06261
N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O	DB06262
C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1	DB06274
OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1	DB06282
smiles	DB06283
OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([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](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC	DB06287
[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1	DB06290
CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	DB06292
N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2	DB06335
CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1	DB06401
CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O	DB06402
COC([C@H](OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1	DB06403
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C	DB06410
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O	DB06412
NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1	DB06413
CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N	DB06414
smiles	DB06415
CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1	DB06441
CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1	DB06589
[H][C@]12SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\C1=NSC(NP(O)(O)=O)=N1)C([O-])=O	DB06590
[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO	DB06603
COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O	DB06605
[H][C@](N=C(C)O)(C(CC)CC)[C@]1([H])[C@]([H])(O)[C@]([H])(C[C@@]1([H])NC(N)=N)C(O)=O	DB06614
COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl	DB06616
smiles	DB06626
[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1	DB06636
NC1=CC=NC=C1	DB06637
NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1	DB06663
NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1	DB06684
NCCO.CCCCCCCC\C=C/CCCCCCCC(O)=O	DB06689
[O-][N+]#N	DB06690
COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1	DB06691
CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C	DB06694
CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1	DB06695
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4	DB06697
CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	DB06699
CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1	DB06700
COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1	DB06701
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C	DB06702
[Gd+3].OC[C@@H](O)[C@@H](CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1	DB06703
[Na+].[Na+].[Na+].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(COP([O-])(=O)OC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC([O-])=O)CC([O-])=O	DB06705
C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1	DB06707
CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1	DB06708
CC(C[N+](C)(C)C)OC(C)=O	DB06709
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	DB06710
C(C1=NCCN1)C1=CC=CC2=CC=CC=C12	DB06711
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO	DB06713
CNC(C)CC1CCCCC1	DB06714
[K+].[I-]	DB06715
CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O	DB06716
C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	DB06717
[OH-].[OH-].[OH-].[Al+3]	DB06723
[Ca++].[O-]C([O-])=O	DB06724
C[N+](C)(C)CC([O-])=O	DB06756
[Mn++]	DB06757
C1CN=C(N1)C1CCCC2=CC=CC=C12	DB06764
CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12	DB06766
smiles	DB06767
[NH4+].CC(O)C([O-])=O	DB06768
CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl	DB06769
OCC1=CC=CC=C1	DB06770
N[C@@H]1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O	DB06771
[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O	DB06772
COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1	DB06774
NC(=O)N[C@@H](CCC(O)=O)C(O)=O	DB06775
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	DB06777
smiles	DB06779
[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	DB06781
OCC(S)CS	DB06782
CCNC(NCC)=NCCCC[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	DB06785
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C	DB06786
CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC	DB06788
[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	DB06789
smiles	DB06790
[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]	DB06791
[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O	DB06792
OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N	DB06794
NCC1=CC=C(C=C1)S(N)(=O)=O	DB06795
C1N2CN3CN1CN(C2)C3	DB06799
C[N@+]1(CC2CC2)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35	DB06800
NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N	DB06802
CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1	DB06804
C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1	DB06809
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	DB06811
smiles	DB06812
NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1	DB06813
CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1	DB06817
[Na+].[O-]C(=O)CCCC1=CC=CC=C1	DB06819
ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	DB06820
smiles	DB06822
CC(S)C(O)=NCC(O)=O	DB06823
NCCNCCNCCN	DB06824
CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O	DB06825
CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O	DB06826
OC1=CC(Cl)=CC=C1OC1=C(Cl)C=C(Cl)C=C1	DB08604
NC(=O)C1=CC=CC=C1O	DB08797
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	DB08804
O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12	DB08815
CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1	DB08816
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1	DB08819
CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C	DB08820
CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1	DB08822
CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1C[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC	DB08823
CN1C=CC(=O)C(O)=C1C	DB08826
FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12	DB08827
CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1	DB08828
O[C@@H]1CNC(C1)C(O)=O	DB08847
O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O	DB08860
CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1	DB08864
C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl	DB08865
CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12	DB08867
CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1	DB08868
CC\C=C\CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O	DB08869
[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC	DB08871
smiles	DB08872
[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C	DB08873
CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O	DB08874
COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2	DB08875
N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1	DB08877
smiles	DB08880
CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1	DB08881
CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1	DB08882
O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1	DB08883
[Gd+3].[H][C@@](CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)(CC1=CC=C(OCC)C=C1)N(CC(O)=O)CC(O)=O	DB08884
CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC	DB08887
CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1	DB08889
[H][C@]1(CSSC[C@]2([H])NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	DB08890
NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1	DB08893
[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N	DB08895
CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1	DB08896
OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1	DB08897
CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F	DB08899
CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1	DB08901
COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2	DB08903
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	DB08906
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1	DB08907
smiles	DB08908
O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1	DB08909
NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O	DB08910
CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1	DB08912
CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1	DB08916
smiles	DB08917
CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1	DB08918
[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2	DB08930
COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2	DB08931
CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1	DB08932
ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1	DB08933
CC(C)OC(=O)[C@H](C)N[P@](=O)(OCC1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1	DB08934
CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	DB08936
[H][C@@](C)(O)C(O)=NC1=C(I)C(C(O)=NC(CO)CO)=C(I)C(C(O)=NC(CO)CO)=C1I	DB08947
CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC	DB09009
CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1	DB09020
COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1	DB09026
[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F	DB09027
[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1	DB09030
CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C	DB09031
[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2	DB09034
[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1	DB09038
[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1	DB09039
C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	DB09040
OB1OCC2=CC(F)=CC=C12	DB09041
CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O	DB09042
CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1	DB09048
COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5	DB09049
CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=NSC(N)=N1)C2=O)C([O-])=O	DB09050
NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1	DB09053
[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1	DB09054
[H]OS(=O)(=O)ON1C(=O)N2C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H]	DB09060
CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1	DB09063
CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1	DB09065
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O	DB09067
CC1=CC(C)=C(SC2=CC=CC=C2N2CC[NH2+]CC2)C=C1	DB09068
[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1	DB09071
smiles	DB09072
CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O	DB09073
smiles	DB09074
CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1	DB09075
OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2	DB09076
smiles	DB09077
COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N	DB09078
COC(=O)C1=CC2=C(C=C1)\C(=C(\NC1=CC=C(C=C1)N(C)C(=O)CN1CCN(C)CC1)C1=CC=CC=C1)C(O)=N2	DB09079
COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1	DB09080
smiles	DB09082
COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1	DB09083
CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C	DB09085
COC1=C(O)C=CC(CC=C)=C1	DB09086
O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1	DB09096
[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2	DB09101
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C	DB09102
[OH-].[OH-].[Mg++]	DB09104
smiles	DB09106
[Na+].[O-]S(=O)(=O)CCS	DB09110
[Na+].[O-]N=O	DB09112
CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12	DB09119
[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O	DB09125
[Na+].[Na+].OP([O-])([O-])=O	DB09127
O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1	DB09128
[Cl-].[Cl-].[Cl-].[Cr+3]	DB09129
[Cu++]	DB09130
Cl[Cu]Cl	DB09131
[Gd+3].OC(=O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1	DB09132
CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I	DB09133
OCCN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	DB09134
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I	DB09135
[Na+].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=CC=C1S([O-])(=O)=O)S([O-])(=O)=O	DB09136
[99Tc].[H]OC(=O)C([H])([H])N(C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])C1=C(C(Br)=C(C([H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	DB09137
O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O	DB09138
O=O	DB09140
CSCC[C@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	DB09142
[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1	DB09143
CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1C=CC(=O)NC1=O	DB09144
O	DB09145
O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	DB09146
[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O	DB09147
CNC1=CC=C(\C=C\C2=CC=C(OCCOCCOCC[18F])C=C2)C=C1	DB09148
[H]N(C1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])N=C(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[18F])C([H])=C2[H])C([H])=C1[H])C([H])([H])[H]	DB09149
N#N	DB09152
[Na+].[Cl-]	DB09153
[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O	DB09154
[He]	DB09155
COCC(O)=NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I	DB09156
O=C=O	DB09157
[Na+].[Na+].[Na+].[Na+].CC1=CC(=CC=C1\N=N\C1=C(O)C2=C(N)C=C(C=C2C=C1S([O-])(=O)=O)S([O-])(=O)=O)C1=CC=C(\N=N\C2=C(O)C3=C(C=C(C=C3N)S([O-])(=O)=O)C=C2S([O-])(=O)=O)C(C)=C1	DB09158
O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O	DB09159
[Tc+].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-]	DB09161
smiles	DB09163
smiles	DB09164
COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C	DB09183
[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1	DB09241
smiles	DB09263
OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1	DB09268
OC(=O)CC1=CC=CC=C1	DB09269
COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1C(O)=O	DB09272
smiles	DB09275
smiles	DB09278
CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O	DB09280
[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O	DB09281
smiles	DB09287
C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	DB09291
[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O	DB09292
[Na][131I]	DB09293
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1	DB09296
[H][C@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)C1=NC=C(C)N=C1)OC1=NC2=CC=CC=C2C2=CC=CC=C12)C(=O)NS(=O)(=O)C1CC1	DB09297
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)CN1C=NC2=C(N)N=CN=C12)OC1=CC=CC=C1	DB09299
smiles	DB09311
CNC(=O)C1=C(I)C(C(=O)NCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C2I)=C(I)C(N(C)C(C)=O)=C1I	DB09313
[Na+].[O-][Tc](=O)(=O)=O	DB09314
[133Xe]	DB09315
[Cl-].[Tl+]	DB09316
smiles	DB09317
smiles	DB09318
CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O	DB09320
O=[Zn]	DB09321
[Zn++].[O-]S([O-])(=O)=O	DB09322
[H][N+]([H])(CC[N+]([H])([H])CC1=CC=CC=C1)CC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O	DB09323
[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O	DB09324
[F-].[Na+]	DB09325
[13NH3]	DB09326
COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C	DB09330
smiles	DB09337
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	DB09341
ClC1=C(CN2CCCC2=N)NC(=O)NC1=O	DB09343
CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1	DB09345
CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC	DB09350
smiles	DB09352
smiles	DB09353
smiles	DB09357
smiles	DB09372
[Na+].CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS([O-])(=O)=O)C3=C(C4=CC=CC=C4C=C3)C2(C)C)N(CCCCS([O-])(=O)=O)C2=C1C1=CC=CC=C1C=C2	DB09374
smiles	DB09381
CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C	DB09389
smiles	DB09394
[Na+].CC([O-])=O	DB09395
smiles	DB09396
smiles	DB09397
smiles	DB09398
smiles	DB09407
smiles	DB09408
smiles	DB09409
smiles	DB09412
[K+].OP(O)([O-])=O	DB09413
[K+].[K+].OP([O-])([O-])=O	DB09414
[123I-]	DB09420
smiles	DB09422
smiles	DB09449
smiles	DB09459
OCC(O)CO	DB09462
smiles	DB09468
[Na+].[Na+].[O-]S([O-])(=O)=O	DB09472
[111In+3].[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2	DB09473
O.O.[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O	DB09477
smiles	DB09479
smiles	DB09481
smiles	DB09484
smiles	DB09485
[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O	DB09488
Cl[111In](Cl)Cl	DB09490
COC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C	DB09495
smiles	DB09496
smiles	DB09498
smiles	DB09499
smiles	DB09502
smiles	DB09509
N[13C](O)=N	DB09510
smiles	DB09511
smiles	DB09512
N[14C](N)=O	DB09513
smiles	DB09517
smiles	DB09525
OC1=CC=C(O)C=C1	DB09526
CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)\C2=C/C1=CC=C(\C=C2\C3CCC(CS(O)(=O)=O)(C2=O)C3(C)C)C=C1	DB09534
smiles	DB09535
smiles	DB09536
smiles	DB09537
smiles	DB09539
smiles	DB09543
smiles	DB09552
smiles	DB09555
smiles	DB09563
smiles	DB09567
smiles	DB09568
[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O	DB09570
smiles	DB09571
smiles	DB11058
smiles	DB11062
smiles	DB11064
smiles	DB11092
FS(F)(F)(F)(F)F	DB11104
smiles	DB11120
smiles	DB11122
smiles	DB11194
COC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC)O[C@@H](O[C@@H]3[C@@H](COC)O[C@@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@@H](OC)[C@@H]1OC	DB11228
OC(=O)C1CCC(=O)N1	DB11245
smiles	DB11280
smiles	DB11294
smiles	DB11320
CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1	DB11362
CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O	DB11363
smiles	DB11365
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1	DB11574
[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C	DB11575
CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1	DB11581
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1	DB11596
smiles	DB11600
smiles	DB11602
smiles	DB11605