isotopically modified compound (CHEBI:139358)
Definition: Any molecular entity in which the isotopic ratio of nuclides for at least one element deviates measurably from that occurring in nature. The term includes both isotopically substituted compounds (in which essentially all the molecules of the compound have only the indicated nuclide(s) at each designated position) and isotopically labeled compounds (a formal mixture of an isotopically unmodified compound with one or more analogous isotopically substituted compound(s).
Example SMILES structures:
[2H]C([2H])([2H])C(=O)NC([2H])([2H])C([2H])([2H])C1=CNC2=C1C=C(C=C2)O
C(C(N([2H])[2H])([2H])[2H])(=O)O[2H]
C(C(CN)([2H])[2H])(CC(C(=O)O)N)([2H])[2H]
C(C(C([2H])([2H])[2H])(N([2H])[2H])[2H])(=O)O[2H]
C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O)([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]
[13C]([13C@@H]([13C@H]([13C@@H]([13C@@H]([13CH2]O)O)O)O)O)(=O)[H]
N[C@]1(C[C@H]([18F])C1)C(O)=O
C(NCC([O-])=O)(=O)C1=C([125I])C=CC=C1.[Na+]
C(NCC([O-])=O)(=O)C1=C([131I])C=CC=C1.[Na+]
N([H])([H])[H]
C(/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])CCCCCCC(O)=O
C(CCC/C(=C(\C/C(=C(\C/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])(=O)O
[13CH2]([13C@H]([13C@H]([13C@H]([13C@H]([13CH2]O)O)O)O)O)O
C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C
C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C
C=1C=C(O[13CH3])C=CC1NC(C)=O
O=[13C]=O
O=[13C](O)[O-]
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(C)=C4C(C)(C)[C@@](C)(O)C(C)(C)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC([2H])([2H])[2H])OC(CCCCCCCCCCCCCCC([2H])([2H])[2H])=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O
C[Si](C(C(C(O)=O)([2H])[2H])([2H])[2H])(C)C
C(C(C([2H])([2H])[2H])([2H])N([H])[H])(=O)O[H]
C[Si](C(C(C(S(O)(=O)=O)([2H])[2H])([2H])[2H])([2H])[2H])(C)C
O=[13C]([13C]([13C]([H])([H])[H])([2H])[2H])[13C](O)=O
OC(=O)C=1C(=C(C(=NC1[2H])[2H])[2H])[2H]
[N+]=1(C=CC=C(C1)C(=O)N)C([2H])([2H])[2H]
N1(C(C=CC(=C1)C(=O)N)=O)C([2H])([2H])[2H]
[C@H]1(O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N([14CH3])C)O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]([C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C)C)=O)CC)(C)O)O
[2H]OC([2H])([2H])[2H]
OC(=O)CCCCCCCCCCCCCCCC([2H])([2H])[2H]
OC(=O)CCCCCCCCCCCCCCCCC([2H])([2H])[2H]
OC(=O)CCCCCCCCCCCCCCC([2H])([2H])[2H]
OC(=O)CCCCCCCCCCCCCC([2H])([2H])[2H]
O[C@@](CCCCC)(/C(=C/C(=C(\C/C(=C(\C/C(=C(\CCCC(O)=O)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])[2H]
O[13C](=O)[13C@H]1N[13CH2][13CH2][13CH2]1
O1[13C@@](O[13C@H]2O[13C@@H]([13C@@H](O)[13C@H](O)[13C@H]2O)[13CH2]O)([13C@@H](O)[13C@H](O)[13C@H]1[13CH2]O)[13CH2]O
N[14C@]1(C[C@H](F)C1)C(O)=O
CC(=O)N[13C@@H]([13CH2][13C](O)=O)[13C](O)=O
N[C@@H](C[13C](O)=O)[13C](O)=O
N[C@H](C[13C](O)=O)[13C](O)=O
NC(C[13C](O)=O)[13C](O)=O
CC(C)(C)N1C=NC2=C1C(=O)N(C(=O)N2C(C)(C)C)C(C)(C)C
O=[13C]1NC(=O)C=CN1
O[13C](=O)[13C@@H]([15NH2])[13CH2][13C](O)=O
O[13C](=O)[13C](=O)[13CH3]
[O-]C(=O)[13CH2][13CH2][13C](=O)[13C]([O-])=O
O[13C](=O)[13CH2][13CH2]CCCCCCCCCCC
O[13C](=O)[13CH2][13CH2][13CH2]CCCCCCCCCCCC
O[13C](=O)[13CH](N)[13CH2][13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1
[13CH3]N1C=NC2=C1C(=O)N([13CH3])C(=O)N2[13CH3]
O[13C]=1[13CH]=[13C]([13CH]=[13CH][13C]1O)/[13CH]=[13CH]/[13C](O)=O
O=[13C]([13CH2][13CH2]C(O)=O)[13C](O)=O
OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([2H])([2H])[2H]
OCCC(C(C(/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O)([2H])[2H])([2H])[2H])([2H])[2H]
S1[C@H]([C@]2(NC(=O)N[C@]2(C1)[H])[H])CCCC(C(O)=O)([2H])[2H]
O=C(CCCC(O)=O)/C(=C/C(=C(\C/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H]
O=C1NC(=O)NC(=O)C1(C(C([2H])([2H])[2H])([2H])[2H])C2=CC=CC=C2
OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C([2H])([2H])[2H])([2H])[2H]
O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)C([2H])([2H])[2H]
C([C@@H](CC([O-])=O)O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
O[13C](=O)[13CH2][15NH2]
OC(=O)[C@](N([2H])[2H])(C(C(CN=C(N)N)([2H])[2H])([2H])[2H])[2H]
O(C(=O)[C@@](N([2H])[2H])(C(C(O[2H])=O)([2H])[2H])[2H])[2H]
OC(=O)[C@@H](N)CCC(NC(=O)N)([2H])[2H]
OC(=O)[C@@](N)(C(C(C(O)=O)([2H])[2H])([2H])[2H])[2H]
S(CC[C@H](N)C(O)=O)C([2H])([2H])[2H]
OC(=O)[C@@H](N)C(C(C(N)([2H])[2H])([2H])[2H])([2H])[2H]
OC(=O)[C@@H](N)CC1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
OC(=O)[C@@H](N)CC1=C(C(=C(O)C(=C1[2H])[2H])[2H])[2H]
OC(=O)[C@@](N)(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])[2H]
OC(=O)[C@@H](N)CC(C([2H])([2H])[2H])C
OC(=O)[C@]1(NC(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[2H]
O([C@@H](C[N+](C([2H])([2H])[2H])(C)C)CC([O-])=O)C(=O)CC
O[C@@](C([N+](CC(=O)CCC)(C)C)([2H])[2H])(CC([O-])=O)[2H]
C([C@@H](CC([O-])=O)OC(CCCC)=O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
[C@H](OC(CCCC(=O)O)=O)(C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C)CC(=O)[O-]
[C@H](OC(CCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
OC1[C@]2(C(C3C([C@@]4(C(CC3O)C(C(O)C(C4)([2H])[2H])([2H])[2H])C)C1)CCC2C(CCC(=O)NCC(O)=O)C)C
O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C
O[C@H]1C([C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1([2H])[2H])C)[H])([2H])[2H]
S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C
S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C
O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@@H]1O)(C([C@](O)(C(C4)([2H])[2H])[2H])([2H])[2H])[H])C)[H])C)[H])[H]
N#CC([H])([H])[H]
C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])[2H]
O=C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H]
S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
ClC(Cl)([H])[H]
O(C(C([H])([H])[H])([H])[H])[H]
[O-][N+](=O)C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
[O-][N+](=O)C([2H])([2H])[2H]
N1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
O1C(C(C(C1([H])[H])([H])[H])([H])[H])([H])[H]
C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])C([2H])([2H])[2H]
O(C(=O)C([2H])([2H])[2H])[2H]
FC(F)(F)C(O[2H])=O
O(C(=O)[2H])[2H]
O(C([H])([H])[H])[H]
ClC(Cl)(C(Cl)(Cl)[H])[H]
O(C([H])([H])[H])C([H])([H])[H]
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C(C)(C)C)C(=O)N(CC)CC
[2H]C([2H])([2H])N(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
CC1=C(C)C(C)=C(C(C)=C1C)C1=NCC(=O)N(C2=CC=C(Cl)C=C12)C(C)(C)C
CC1=NC=CC2=C1NC1=C2C=CC(OC(C)(C)C)=C1
NCCCN[13CH2][13CH2][13CH2][13CH2]N
P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])COC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([O-])=O
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O
OC(=O)[C@](N)(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])[2H]
OC(=O)[C@@H](N)C([2H])([2H])[2H]
CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(C)(C)C
[H+].[H+].[H+].[H+].[H+].[H+].[Ga+3].CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C(C)(C)C
[2H]C([2H])([2H])[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
CN1C=NC2=C1C(=O)N(C(=O)N2C)C([2H])([2H])[2H]
[2H]C([2H])([2H])N(CC(=O)O)C(=N)N
[13CH3][13CH]([13CH3])[13CH2][13C@@H]([13C](=O)O)N
[2H][C@@](C(=O)O)(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])N
[13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)C[C@@H](C(=O)O)N
[13CH]1=[13CH][13C](=[13CH][13CH]=[13C]1C[C@@H](C(=O)O)N)O
O(C(=O)C(N([H])[H])(C(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])([2H])[2H])[2H])[H]
[2H]C([2H])(C1=CNC2=CC=CC=C12)C([2H])(C(=O)O)N
[NH4+].N#C[S-]
[3H]O[3H]
[H][C@]1([18F])[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Cl[201Tl]
N[13C](N)=O
[H]O[2H]
[H]O[3H]
[H][18O][H]
[2H]O[2H]
[H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
[H][C@]1([18F])[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO
N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O
[3H]Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
COC(C)C[197Hg]Cl
COC(CNC(N)=O)C[203Hg]Cl
CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCC\C=C/C\C=C/CCCCC
CNc1ccc(\C=C\c2ccc(OCCOCCOCC[18F])nc2)cc1
[N+](CCO)(C)(C)C.[Cl-]
[N+](CCO)(C)(C)C
Cl[223Ra]Cl
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O
[2H]C([2H])(C(O)=O)C(O)(C(O)=O)C([2H])([2H])C(O)=O
[2H]C([2H])([2H])[C@]([2H])(N)C(O)=O
[2H]C([2H])(C(O)=O)C([2H])([2H])C([2H])(N)C(O)=O
[2H]c1c([2H])c([2H])c(CC(N)C(O)=O)c([2H])c1[2H]
CNc1ccc(cc1[18F])-c1nc2ccc(O)cc2s1
[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
CNc1ccc(\C=C\c2ccc(OCCOCCOCC[18F])cc2)cc1
[2H]C(Cl)(Cl)Cl
O=[13C](O)[13C@@H]([15NH2])[13CH]([13CH3])[13CH3]
C([C@H]([C@H]([C@@H]([C@H]([13CH2]O)O)O)O)O)O
O1[C@@H]([C@@H](O)[C@H](O)[13C@@H](O)[13C@H]1O)CO
C(C(C(C(=O)O)([2H])[2H])([2H])[2H])(O)=O