MonarchInit/C3PO huggingface dataset:
hemisuccinate (CHEBI:138979)
Definition: A succinate ester in which only one of the carboxy groups of succinic acid has been esterified.
Example SMILES structures:
C(OC[C@@H](C(O)=O)N)(CCC(O)=O)=O
C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)C(C)=O)[H])(CC=C1C[C@H](CC2)OC(CCC(O)=O)=O)[H])[H]
C(C(=O)O)CC(OC(COC=1C=CC=CC1CCC=2C=CC=C(C2)OC)([H])CN(C)C)=O
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
C[C@@]12[C@]([C@]3([C@]([C@H](C1)O)([C@]4(C)C([C@H](C3)C)=CC(C=C4)=O)[H])[H])(CC[C@@]2(C(COC(CCC(O)=O)=O)=O)O)[H]
C[C@@]12[C@]([C@]3([C@](CC1)(C=4C(CC3)=CC(=CC4)O)[H])[H])(C[C@H]([C@@H]2OC(CCC(O)=O)=O)OC(CCC(O)=O)=O)[H]
CC1=C2C(=C(C(=C1C)OC(CCC(O)=O)=O)C)CC[C@](O2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)CCC(O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C
N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O
[O-]C(CCC(OCCCCO)=O)=O
CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(O)=O
[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCC(O)=O
CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
C1([C@H]([C@](NC(C(Cl)Cl)=O)(COC(=O)CCC(O)=O)[H])O)=CC=C([N+](=O)[O-])C=C1
[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O
[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OC(=O)CCC(O)=O
[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O
[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O
[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)COC(=O)CCC(O)=O
[H][C@@]12C[C@@H](OC(=O)CCC(O)=O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
N[C@@]1([C@H]2C[C@H](CC2OC(=O)CCC(O)=O)[C@H]1c1ccccc1)C(=O)c1ccccc1
C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O
COC(=O)CCC(O)=O
CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC(O)=O
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(O)=O
O1C(O)[C@H](OC(CCC(=O)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O
CCOC(=O)CCC(O)=O
CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O
C[C@@H]1CC[C@H]2[C@H](C(OC3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OC(=O)CCC(=O)O)C
C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C
(13)C-modified compound (CHEBI:139357)
Definition: An isotopically modified compound in which the abundance of a (13)C isotope at one or more positions has been increased above that of the naturally occurring level.
Example SMILES structures:
[13C]([13C@@H]([13C@H]([13C@@H]([13C@@H]([13CH2]O)O)O)O)O)(=O)[H]
[13CH2]([13C@H]([13C@H]([13C@H]([13C@H]([13CH2]O)O)O)O)O)O
C=1C=C(O[13CH3])C=CC1NC(C)=O
O=[13C]=O
O=[13C](O)[O-]
O=[13C]([13C]([13C]([H])([H])[H])([2H])[2H])[13C](O)=O
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
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
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
O[13C](=O)[13CH2][15NH2]
NCCCN[13CH2][13CH2][13CH2][13CH2]N
[13CH3][13CH]([13CH3])[13CH2][13C@@H]([13C](=O)O)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
N[13C](N)=O
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
aryl sulfate oxoanion (CHEBI:139371)
Definition: An organosulfate oxoanion obtained by deprotonation of the sulfo group of any aryl sulfate. The R group in this structure represents an aromatic ring.
Example SMILES structures:
C=1C=CC=C(C1C)OS([O-])(=O)=O
C=1C(=CC=C(C1)OS([O-])(=O)=O)CC=C
C=1C=CC=C(C1N)OS([O-])(=O)=O
C=1C(=CC=C(C1)OS([O-])(=O)=O)C(=O)C
C=1C=CC=C(C1OC)OS([O-])(=O)=O
C=1(OS([O-])(=O)=O)C=CC(=C(C1)OC)NC(C)=O
C=1(C=CC(=CC1)C(OC)=O)OS([O-])(=O)=O
C=1C(=CC=C(C1OC)OS([O-])(=O)=O)C=C
C=1(C=CC=C(C1OC)OS([O-])(=O)=O)O
C=1C=NC=C(C1)OS([O-])(=O)=O
C=1C=CC=C(C1NC(C)=O)OS([O-])(=O)=O
[O-]S(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O
O(S([O-])(=O)=O)C=1C=C2C(=CC1)C=CN2
[O-]S(OC=1C=CC(=CC1OC)CC=C)(=O)=O
[O-]S(OC=1C=CC(=CC1OC)C=CC)(=O)=O
C1(=C(C=C(C)C=C1)OS([O-])(=O)=O)C(C)C
C=1(C=CC(OS([O-])(=O)=O)=CC1)C
C=1(C=CC(OS([O-])(=O)=O)=CC1)C=C
C=1C=C(C=CC1OS([O-])(=O)=O)CC
C=1(OS([O-])(=O)=O)C=CC(=C(C1)O)NC(C)=O
C(CC=1C=C(C=CC1)OS([O-])(=O)=O)C([O-])=O
O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CC
O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CCC
O(C=1C=C(/C=C/C([O-])=O)C=CC1O)S([O-])(=O)=O
C1=C(C=CC(=C1)[N+](=O)[O-])OS([O-])(=O)=O
C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)[O-]
C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@@H](CS3)C(=O)[O-]
[O-]S(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O
C=1(C(OS([O-])(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C
C=1C=CC=C2NC=C(C12)OS(=O)(=O)[O-]
[O-]S(=O)(=O)OC1=CC=C2C=CC=CC2=C1
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS([O-])(=O)=O)C=C1
CC(C)C1=CC=C(OS([O-])(=O)=O)C=C1
[NH3+][C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS([O-])(=O)=O)C(I)=C2)C(I)=C1)C([O-])=O
Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc(O)c2c(=O)c1OS([O-])(=O)=O
[O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS([O-])(=O)=O)cc2)cc1
[O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1
Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1
Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O
Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O
Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O
COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1
[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O
Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc([O-])c2c(=O)c1OS([O-])(=O)=O
[O-]S(=O)(=O)Oc1ccccc1
hydroxy fatty acid ascaroside anion (CHEBI:140307)
Definition: A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any hydroxy fatty acid ascaroside; major species at pH 7.3.
Example SMILES structures:
C[C@@H]1O[C@@H](OCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)[O-]
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC([O-])=O
C[C@@H]1O[C@@H](OCCCCCC([O-])=O)[C@H](O)C[C@H]1O
C[C@@H]1O[C@@H](OCCCCC/C=C/C([O-])=O)[C@H](O)C[C@H]1O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC(=O)[O-]
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC\C=C\C(=O)[O-]
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)[O-]
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)[O-]
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)[O-]
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC/C=C/C([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC/C=C/C([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC/C=C/C(=O)[O-]
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)[O-]
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC/C=C/C([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCC\C=C\C([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC/C=C/C([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC/C=C/C(=O)[O-]
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCC(=O)[O-]
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC/C=C/C([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCCC([O-])=O
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)[O-]
C(CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O
phenyl acetates (CHEBI:140310)
Definition: An acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of any phenol.
Example SMILES structures:
CC(=O)Oc1ccccc1C(O)=O
CC(=O)OC1=CC=C(CO)C=C1
CC(=O)Oc1cccc(O)c1
CC(=O)Oc1ccc(O)cc1
CC(=O)Oc1ccccc1
CC(=O)Oc1ccc(cc1)[N+]([O-])=O
CC(=O)Nc1cc(C)ccc1OC(C)=O
O=C(C)OC1=C(C=CC=C1OC)OC
CC(=O)OC=1C=CC(=CC1OC)C(=O)OC
CC(=O)Oc1ccc(cc1)C(C)=O
CC(=O)Oc1ccc(C=O)cc1
CC(=O)Oc1ccc(cc1)C(O)=O
CC(=O)Oc1ccc(\C=C\C=O)cc1
CC(=O)OC\C=C\c1ccc(OC(C)=O)cc1
COc1cc(cc(OC)c1OC(C)=O)C(C)=O
COc1cc(ccc1OC(C)=O)C(C)=O
COc1cc(\C=C\COC(C)=O)ccc1OC(C)=O
COc1cc(\C=C\C=O)ccc1OC(C)=O
CC(=O)Oc1ccc(\C=C\C(O)=O)cc1
COc1cc(\C=C\C(O)=O)ccc1OC(C)=O
COc1cc(\C=C\C)ccc1OC(C)=O
COC(=O)\C=C\c1ccc(OC(C)=O)cc1
COC(=O)\C=C\c1ccc(OC(C)=O)c(OC)c1
COc1cc(\C=C\C=O)cc(OC)c1OC(C)=O
COC(=O)c1ccc(OC(C)=O)cc1
COc1cc(C=O)cc(OC)c1OC(C)=O
COc1cc(cc(OC)c1OC(C)=O)C(O)=O
COc1cc(COC(C)=O)cc(OC)c1OC(C)=O
COc1cc(C=O)ccc1OC(C)=O
COc1cc(COC(C)=O)ccc1OC(C)=O
phenyl sulfate oxoanion (CHEBI:140317)
Definition: An aryl sulfate oxoanion obtained by deprotonation of the sulfo group of any phenyl sulfate; major species at pH 7.3.
Example SMILES structures:
C=1C=CC=C(C1C)OS([O-])(=O)=O
C=1C(=CC=C(C1)OS([O-])(=O)=O)CC=C
C=1C=CC=C(C1N)OS([O-])(=O)=O
C=1C(=CC=C(C1)OS([O-])(=O)=O)C(=O)C
C=1C=CC=C(C1OC)OS([O-])(=O)=O
C=1(OS([O-])(=O)=O)C=CC(=C(C1)OC)NC(C)=O
C=1(C=CC(=CC1)C(OC)=O)OS([O-])(=O)=O
C=1C(=CC=C(C1OC)OS([O-])(=O)=O)C=C
C=1(C=CC=C(C1OC)OS([O-])(=O)=O)O
C=1C=CC=C(C1NC(C)=O)OS([O-])(=O)=O
[O-]S(OC=1C=CC(=CC1OC)CC=C)(=O)=O
[O-]S(OC=1C=CC(=CC1OC)C=CC)(=O)=O
C1(=C(C=C(C)C=C1)OS([O-])(=O)=O)C(C)C
C=1(C=CC(OS([O-])(=O)=O)=CC1)C
C=1(C=CC(OS([O-])(=O)=O)=CC1)C=C
C=1C=C(C=CC1OS([O-])(=O)=O)CC
C=1(OS([O-])(=O)=O)C=CC(=C(C1)O)NC(C)=O
C(CC=1C=C(C=CC1)OS([O-])(=O)=O)C([O-])=O
O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CC
O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CCC
O(C=1C=C(/C=C/C([O-])=O)C=CC1O)S([O-])(=O)=O
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS([O-])(=O)=O)C=C1
CC(C)C1=CC=C(OS([O-])(=O)=O)C=C1
[NH3+][C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS([O-])(=O)=O)C(I)=C2)C(I)=C1)C([O-])=O
COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1
[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O
[O-]S(=O)(=O)Oc1ccccc1
(2S)-flavan-4-one (CHEBI:140377)
Definition: Any flavanone in which the chiral centre at position 2 has S-configuration.
Example SMILES structures:
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
C1=C2C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)=C(O)C(=C1OC)O
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(OC)C=C2O1
C1=2C(O[C@@H](CC1=O)C3=CC=C(C=C3)OC)=CC(=C(C2O)O)OC
CC(C)=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1
COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1
CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1
CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O
CC(=C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O
CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1
CC(C)=CCOc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@H]1O
CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(O)c(O)cc2O1
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O
tert-butyl ester (CHEBI:140402)
Definition: A carboxylic ester resulting from the formal condensation of a carboxylic acid with tert-butanol.
Example SMILES structures:
C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCCCNC(=O)OC(C)(C)C
C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)CNC(=O)OC(C)(C)C
CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)Cl
CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCC2=CC=CC=C2
CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCCCNC(=O)OC(C)(C)C
CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3
CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCN(CC3)C4=CC=CC=C4
CC(C)(C)OC(=O)COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OCC(=O)OC(C)(C)C
CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NC
CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NCCCCCNC(=O)OC(C)(C)C
CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)N(C)CC2=CC=CC=C2
CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)Cl
CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC(C)(C)C
CC(C)(C)OC(=O)CC[C@]1([C@@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N4CCCCC4
CC(C)(C)OC(=O)CC[C@]12[C@H](C3=CC=CC=C3CN(C1=O)CC=C)OC(=N2)C4=CC=C(C=C4)OCCCO
CC(C)(C)OC(=O)CC[C@@]1([C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N
C(CCCCCCCCCC)CCCCC(OC(C)(C)C)=O
N1C(=C(C(C(=C1C)C(OCC)=O)C=2C=CC=CC2/C=C/C(OC(C)(C)C)=O)C(=O)OCC)C
C(=O)(OC(C)(C)C)C[C@H]1C=2N(C3=C(C(=N1)C4=CC=C(C=C4)Cl)C(=C(S3)C)C)C(=NN2)C
C=1(C(=CC(=CC1)C(OC(C)(C)C)=O)OC)O
C=1N(C(C(=CC1)NC(=O)OC(C)(C)C)=O)[C@@H](CC2CC2)C(N[C@@H](C[C@H]3C(NCC3)=O)[C@H](C(NCC=4C=CC=CC4)=O)O)=O
O(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(=O)OCC)C[C@H]1C(NCC1)=O)=O)CC(C)C)=O)C(C)C)=O)CO)=O)C(C)(C)C
CCC1=C(NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)OC(C)(C)C)C=CC=C1
CC(C)(C)OC(=O)C1=CC(\N=C/C2=CN=CN=C2)=C(NC23CC4CC(CC(C4)C2)C3)C=C1
CC(C)C[C@H](NC(=O)OC(C)(C)C)\C=C\[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1
CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C(OC(C)(C)C)(C=1C=CC=CC1)=O
CN1Cc2c(ncn2-c2ccsc2C1=O)C(=O)OC(C)(C)C
Cc1nn(C)c(Oc2ccccc2)c1\C=N\OCc1ccc(cc1)C(=O)OC(C)(C)C
C([C@@H](NC(=O)[C@@H](NC(=O)CC1=CC(=CC(=C1)F)F)C)C2=CC=CC=C2)(=O)OC(C)(C)C
CC(C(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F
CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C2=CC=CC=C2C=CC(=O)OC(C)(C)C
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C
CC(C)C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H](NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC
CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
omega-hydroxy-long-chain fatty acid anion (CHEBI:140992)
Definition: An omega-hydroxy fatty acid anion obtained by deprotonation of the carboxy group of any omega-hydroxy-long-chain fatty acid; major species at pH 7.3.
Example SMILES structures:
C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCCCO
C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)[O-]
C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O
C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCO)O
C1(CCCCCCCC(=O)[O-])C(CCCCCCCCO)O1
[C@H]1(CCCCCCCC(=O)[O-])[C@@H](CCCCCCCCO)O1
[C@@H]1(CCCCCCCC(=O)[O-])[C@H](CCCCCCCCO)O1
C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)[O-]
C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)[O-]
C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1
C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC([O-])=O)O1
C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC([O-])=O)O1
C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1
[O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O
C(CCCCCCCCCCCCCCO)CCCCC([O-])=O
C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCO
C(CC/C=C\CCCCCCO)CCCCC([O-])=O
C(CCCCCCCCCCO)CCCCC([O-])=O
OCCCCCCCCCCCCCCCCCCCCCC([O-])=O
OCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
OCCCCCCCCCCCCCCCC(O)CC([O-])=O
OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O
OCCCCCCCCCCCCCC([O-])=O
OCCCCCCCC\C=C/CCCCCCCC([O-])=O
CC(CO)CCCCCCCCCCCCCC([O-])=O
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O
OCCCCCCCCCCCCCCC([O-])=O
OCCCCCCCCCCCCCCCCCC([O-])=O
C(/C=C\C=C\[C@H](CCCCCO)O)=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)O
C(\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC([O-])=O)O
C(=O)([O-])CCCC(/C=C/C=C\C/C=C\C/C=C\CCCCCO)O
C(\CC(/C=C/C=C\C/C=C\CCCCCO)O)=C\CCCC([O-])=O
C(=C\C(C/C=C\CCCCCO)O)/C=C\C/C=C\CCCC(=O)[O-]
C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCCO
[O-]C(CCCCCCCCCCC(CCCCCCO)O)=O
[O-]C(CCCCCCC/C=C\C[C@@H](CCCCCCO)O)=O
C(\CCO)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])O
omega-hydroxy-long-chain fatty acid (CHEBI:140997)
Definition: A omega-hydroxy-fatty acid with a chain length ranging from C13 to C22.
Example SMILES structures:
OC(CCCCCCCCCCC(CCCCCCO)O)=O
C(\CCO)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O
C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCCCO
C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)O
C(C(C(CCCCCCCCO)O)O)CCCCCCC(=O)O
C1(CCCCCCCC(=O)O)C(CCCCCCCCO)O1
C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O
C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCO)O
[C@H]1(CCCCCCCC(=O)O)[C@@H](CCCCCCCCO)O1
[C@@H]1(CCCCCCCC(=O)O)[C@H](CCCCCCCCO)O1
C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)O
C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)O
C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC(O)=O)O1
C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC(O)=O)O1
C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC(O)=O)O1
C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1
OC(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O
C(CCCC(CCCCCCO)=O)CCCCC(O)=O
C(CC/C=C\CCCCCCO)CCCCC(O)=O
OC(=O)CCCCCC(=C(CCCCCCCCO)[H])[H]
C(CCCCCCCCCCO)CCCCC(O)=O
OCCCCCCCCCCCCCC(O)CC(O)=O
OCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCC(O)CC(O)=O
OCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCCC[C@@H](O)CC(O)=O
C(CCCCCCCCCCO)CC[C@H](CC(O)=O)O
OCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
C(CCCCCCCCCCO)CCCC[C@H](CC(O)=O)O
OCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCC\C=C/CCCCCCCC(O)=O
C(/C=C\C=C\[C@H](CCCCCO)O)=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O
C(\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC(O)=O)O
C(=O)(O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCCO)O
C(\CC(/C=C/C=C\C/C=C\CCCCCO)O)=C\CCCC(O)=O
C(=C\C(C/C=C\CCCCCO)O)/C=C\C/C=C\CCCC(=O)O
C([C@H](/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)O)/C=C\CCCCCO
hexahydronaphthalenes (CHEBI:142348)
Definition: Any carbobycyclic compound that is an hexahydronaphthalene or a compound obtained from an hexahydronaphthalene by formal substitution of one or more hydrogens.
Example SMILES structures:
CC(C)C1CCC(C)=C2CCC(C)=CC12
[C@@]12([C@@H](O)C[C@H](O)C=C1C=C[C@@H]([C@@H]2CC[C@H]3OC(C[C@@H](C3)O)=O)C)[H]
[C@@]12([C@@H](OC([C@H](CC)C)=O)C[C@H](O)C=C1C=C[C@@H]([C@@H]2CC[C@H]3OC(C[C@@H](C3)O)=O)C)[H]
[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C
C1[C@@]2(C(C=C(C1)C)=C(CC[C@H]2C)C(C)C)[H]
[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2C(=O)C3=C\C(\NC3=O)=C\C(C)C)/C(=C/C)/C)C)C)[H]
[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2C(=O)C3=C[C@@H](NC3=O)CC(C)C)/C(=C/C)/C)C)C)[H]
[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2/C(/O)=C/3\C=C(NC3=O)CC(C)C)/C(=C/C)/C)C)C)[H]
[H][C@]1(CC[C@@H](C)[C@@]2([H])CC=C(C)C=C12)[C@@H](C)CCC=C(C)C
CC(C)C1=C2C=C(C)CCC2[C@@H](C)CC1
C1CC=C2[C@]([C@H]1O)([C@H]([C@H](C=C2)C)CC[C@H]3OC(C[C@@H](C3)O)=O)[H]
C1CC=C2[C@](C1)([C@H]([C@H](C=C2)C)CC[C@H]3OC(C[C@@H](C3)O)=O)[H]
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
[C@@]12([C@H](CCC=C1C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)O)O)O)C)OC([C@H](CC)C)=O)[H]
[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
C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
[H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O
[H][C@]12C=C(C)CCC1=C(C)CC[C@@H]2C(C)C
[H][C@@]12C[C@H](C)C[C@H](C(O)=O)[C@@]1([H])[C@](C)(C(=O)CCO)C([C@H](C)CCCC)=C(O)C2=O
[H][C@@]12C(=O)C=C(C)[C@](O)(\C=C\c3ccoc3)[C@@]1(C)CCCC2(C)C
C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC[C@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C
C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
[H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CC=C2C)C(C)C
C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)C=CC2=C1
C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)C=CC2=C1
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
primary fatty alcohol (CHEBI:142622)
Definition: Any fatty alcohol in which the hydroxy group is attached to a methylene (CH2) group.
Example SMILES structures:
C(CCCCCCCCCCCCCCCCO)CCCCCCCCCC
CC(=O)O[C@H](CC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO
CC/C=C\CCCCCO
C(=C/CO)\CCCCCC
C(/C=C/CC/C=C\CC)O
C(/C=C/CCCCC)O
CCCCCC(/C=C/CO)O
C(/C=C/C(CCCCC)=O)O
C(/C=C/C=C/C)O
C(/C=C(/CC\C=C(\CC/C=C(\C)/CCC=C(C)C)/C)\C)C\C(\C)=C\CC\C(\C)=C\CC/C(/C)=C/CC\C(=C\CO)\C
C(/C=C(/CCC=C(C)C)\C)C\C(\C)=C\CC\C(\C)=C\CC/C(/C)=C/CC\C(=C\CO)\C
C(CCCCCCCCCCCCCCC)O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
CCCCCCCCCCCCCCCCCC(=O)OCCO
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO
CCCC(=O)CCCCCO
OCCCCCCCCCCCCCCCCO
OCCCCCCCCCCCCCCCC=O
CCCCCCCC(O)CCCCO
CCCCCCCCCC(O)CCO
CCCCCCCCC(O)CCCO
CCCCCCC(O)CCCCCO
CCCC(O)CCCCCCCCO
CCC(O)CCCCCCCCCO
CCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCC(O)CO
CCCCCC(O)CCCCCCO
CCCCC(O)CCCCCCCO
CC(O)CCCCCCCCCCO
OCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCCCCO
CCCO
CCCCO
CCCCCCCCCCCCCCCCCCCCCCO
C(CCCCCCCCC)CCCCCCCCO
CCCCCCCCCCCCCO
CCC\C=C/C=C/CCCCCCCCCO
CCCCCO
Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl
CCCCCC\C=C/CCCCCCCCCCO
CCCCCCCC\C=C/CCCCCCCCO
CCCCC\C=C/C\C=C/CCCCCCCCO
CCCCCC\C=C/CCCCCCCCO
CCCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
CCCCCCCC\C=C/CCCCCCCCCCCCO
CCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCO
CC(C)CCCCCCCCCCO
CCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCO
CC\C=C/C\C=C/C\C=C/CCCCCCCCO
CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCO
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCO
CCCCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCCCO
CCCC\C=C/CCCCCCCCCCCCO
CC(C)CCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
OC/C=C\CCCCC
ultra-long-chain fatty acid anion (CHEBI:143005)
Definition: Any very long-chain fatty acid anion  with a chain length greater than C27.
Example SMILES structures:
C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)C([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)C([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC([O-])=O
C(CCCCCCCCC(C)C(OC)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(=O)[O-])CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC
organometalloidal compound (CHEBI:143084)
Definition: A compound having bonds between one or more metalloid atoms and one or more carbon atoms of an organyl group.
Example SMILES structures:
NCC[As](O)(O)=O
[As+](CCO)(C)(C)C
C[As]([O-])([O-])=O
[As](=O)(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC)(C)C
[As](=O)(CCCCCCCCCCCCCCCCCCCCCCC)(C)C
[As](=O)(CCCCCCCCCCCCCCCCC)(C)C
[As](=O)(CCCCCCCCCC)(C)C
[As](=O)(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC)(C)C
OC(=O)C\[As]=[As]\CC(O)=O
C[As](C)O
OC(=O)C[As](O)(O)=O
O[As](O)(=O)c1ccccc1
C[As](O)(O)=O
C[As](C)c1ccccc1[As](C)C
[AsH]1C=CC=C1
C1CC[AsH]C1
C[As](O)([O-])=O
Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O
Nc1ccc(cc1)[As](O)([O-])=O
[Na+].Nc1ccc(cc1)[As](O)([O-])=O
C1C=CC=[As]1
C1C=C[As]=C1
C[As](C)(O)=O
Nc1ccc(cc1)[As](O)(O)=O
Nc1cc(ccc1O)[As]1[As]([As]([As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1)c1ccc(O)c(N)c1)c1ccc(O)c(N)c1
Nc1cc(ccc1O)[As]1[As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1
O[As](O)(=O)c1ccc(cc1)\N=N\c1ccc(cc1)[As](O)(O)=O
CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O
CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C
O[As](O)(=O)c1ccc(cc1)[N+]#N
O[As](O)(=O)c1ccc(cc1)[N+]([O-])=O
O[As]([O-])(=O)c1ccccc1
[Cl-].[Cl-].[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1
primary fatty amide (CHEBI:143129)
Definition: A primary carboxamide RC(=O)NH2 resultng from the formal condensation of the carboxy group of a fatty acid with ammonia.
Example SMILES structures:
CCCCCCCC\C=C/CCCCCCCC(N)=O
O=C(N)CCCCCCCCCCCCC
C(=C\C/C=C\CCCC(N)=O)\C/C=C\C/C=C\CCCCC
O=C(N)CCCCCCCCCCC/C=C\CCCCCCCC
NC(=O)CCCCCCC
NC(=O)CCCCC
C(N)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
C(CCCCCCC/C=C\CCCC)(=O)N
C(CCCCCCC/C=C\CCCCCC)(=O)N
C(CCC(N)=O)CCC/C=C\C/C=C\C/C=C\CCCCC
C(CCC(N)=O)CCCCCC/C=C\C/C=C\C/C=C\CC
C(CCCCC/C=C\C/C=C\CCCCC)CCCC(N)=O
NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O
O=C(N)CCCCCCCCC/C=C\CCCCCCCC
O=C(N)CCCC/C=C\CCCCCCCCCCC
O=C(N)CCCCC/C=C\CCCCCCCCCC
O=C(N)CCCCCCCCCC/C=C\CCCCC
CCCCCCCC\C=C\CCCCCCCCCCCC(N)=O
[H]C(CCCCCCCC)=C([H])CCCCCCCCCCCC(N)=O
CCCCCCCCCCCC(N)=O
CCCCCCCCCCCCCCCCCC(N)=O
CCCCCCCCCC(N)=O
CCC(N)=O
CCCC(N)=O
CCCCCCCCCCCCCCC\C=C/CCCCC(N)=O
NC(CCCCCCCCCCCCCCC)=O
CCCCC\C=C/C\C=C/CCCCCCCC(N)=O
N-(very-long-chain fatty acyl)-sphingoid base (CHEBI:144712)
Definition: A ceramide where the acyl chain chain length is greater than C22 and the sphingoid base is undefined
Example SMILES structures:
C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO
C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO
C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO
C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO
C(CCCC\C=C\CCC[C@H]([C@@H](O)[C@H](CO)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)O)CCCC
C(CC/C=C\CCCCCCCCC)[C@H]([C@@H](O)[C@H](CO)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)O
C(=C\CCCCCCCCC)\CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO
C(=C/CCCCCCCCC)\CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
polyunsaturated fatty ester (CHEBI:145039)
Definition: Any fatty acid ester resulting from the formal esterification of the carboxy group of a polyunsaturated fatty acid.
Example SMILES structures:
C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1
C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1
C1C(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OP(O1)(=O)O
O=C(OC)/C=C/C=C/C=C\CCC
C(=C\C/C=C\C/C=C\CCCCCC(O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@](CCCC(C)C)(C)[H])[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)=O)\C/C=C\CCCCC
C(CCCCC/C=C\C/C=C\CCCCC)CCCC(OC)=O
C(=C\C/C=C\C/C=C\CCCC(OC)=O)\C/C=C\CCCCCO
C(\CC(/C=C/C=C\C/C=C\CCCCCO)OO)=C\CCCC(OC)=O
C(=C\C(C/C=C\CCCCCO)OO)/C=C\C/C=C\CCCC(=O)OC
C(CCCCCCC[C@@H](OO)/C=C/C=C\CCCCC)(=O)OC
O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](O)CO
O1C(C1CC#CC#CC(OC(=O)CCCCCCC/C=C/C\C=C\CCCCC)C=C)CCCCCC=C
O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
O(C(=O)CCCCCCC/C=C/C\C=C\CCCCC)CC=1C(=C(O)C(C/C=C(/CC(=O)C=C(C)C)\C)=C(OC)C1)C=O
O1C(CCC=2C1=C(C(=CC2OC)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C=O)(CC(=O)C=C(C)C)C
OC(CCCCC)C=CC=CCCCCCCCC(OC)=O
CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(=O)OC
COC(=O)\C=C\C#CC#CC#CC
CCCC#CC#C\C=C\C(=O)OC
CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC\C=C/C\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(OCCO)=O
[C@H](CCC([O-])=O)([N+](C)(C)C)OC(CCCCCCC/C=C\C/C=C\CCC)=O
[C@H](CCC([O-])=O)([N+](C)(C)C)OC(C/C=C/C=C/CCCCCCCC)=O
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC
N-(long-chain-acyl)ethanolamine (CHEBI:15897)
Definition: Any N-acylethanolamine in which the acyl group has a chain length of C12 or greater.
Example SMILES structures:
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO
C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC(NCCO)=O)O1
C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(NCCO)=O)O1
C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(NCCO)=O)O1
C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O)O1
C(CCCO)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O
C(CCCCCCCCCCCCCCCCCCCCC)(NCCO)=O
C(CCCCCCCCCCCCC/C=C\CCCCCCCC)(NCCO)=O
O=C(NCCO)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)NCCO
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)NCCO
CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCO
CCCCCCCCCCCCCCCC(=O)NCCO
CCCCCC\C=C/CCCCCCCC(=O)NCCO
CCCCCCCC\C=C/CCCCCCCC(=O)NCCO
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCO
CCCCCCCCCCCCCCCCCCCC(=O)NCCO
CCCCCCCCCCCCCC(=O)NCCO
CCCCCCCCCCCC(=O)NCCO
CCCCCCCCCCCCCCCCCC(=O)NCCO
CCCCCCCCC=CCC=CCC=CCCCC(=O)NCCO
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO
CCCCCC=CCC=CCCCCCCCC(=O)NCCO
3-oxo-5beta-steroid (CHEBI:1624)
Definition: Any 3-oxo steroid that has beta- configuration at position 5.
Example SMILES structures:
C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)=O)[H])C
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2
[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2
[C@@]12([C@@]([C@@]3([C@@](CC(=O)CC3)(CC1)[H])C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O)[H])[H]
[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2
[H][C@]12C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2
[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O
[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2
[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2
[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2
C1C(C[C@@]2([C@](C1)([C@@]3([C@@](CC2)([C@@]4([H])[C@@](C[C@@H]3O)(C)[C@](CC4)(C(CO)=O)O)[H])[H])C)[H])=O
C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H]3O[C@@H]3[C@]12C
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O
C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C
C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C
C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C
ubiquinones (CHEBI:16389)
Definition: Any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants.
Example SMILES structures:
O(C=1C(=O)C(C\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)=C(C(=O)C1OC)C)C
O=C1C(CCCCCCCCCCC)=CC(=O)C(O)=C1O
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
O(C=1C(=O)C([C@@H](C2=CC=C(O)C=C2)C=C)=CC(=O)C1OC)C
O(C=1C(=O)C(=C(O)C(=O)C1OC)C(=O)/C=C/C2=CC=CC=C2)C
O(C=1C(=O)C([C@@H](C2=CC=CC=C2)C=C)=CC(=O)C1OC)C
O(C=1C(=O)C(=C(CC=C(C)C)C(=O)C1OC)CC=C(C)C)C=2C(=C(O)C=C(O)C2)C(OC)=O
O=C1C(OC)=C(OC)C(=O)C=C1[C@H](C(=O)C)C
O=C1C(OC)=C(O)C(=O)C(=C1CCOC(=O)C)C
O=C1C(OC)=C(OC)C(=O)C(=C1C/C=C(/CC/C=C(/C[C@H](O)C=C(C)C)\C)\C)C
O=C1C(OC)=C(O)C(=O)C(=C1CC2=C(O)C(C(=O)C)=CC=C2O)C
O=C1C(OC)=C(OC)C(=O)C=C1C(C(O)C)C
O=C1C(OC)=C(OC)C(=O)C(=C1CC=C(CCCC(=O)C)C)C
S(C=1C(=O)C(OC)=C(OC)C(C1CC(=O)OC)=O)C
O=C1C(O)=C(OC)C(=O)C(=C1O)C
C(C\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC=1C(C(=C([O-])C(C1C)=O)OC)=O)\C)\C)\C)\C)/C=C(/CCC=C(C)C)\C
C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C
C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C
C1(C(=C(C(C(=C1OC)[O-])=O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=O
COC1=C(OC)C(=O)C(C)=CC1=O
COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
N-(fatty acyl)-ethanolamine (CHEBI:167098)
Definition: an N-acyl-ethanolamine where the acyl group is a fatty acyl chain with composition not specified, major species at pH 7.3.
Example SMILES structures:
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO
C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC(NCCO)=O)O1
C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(NCCO)=O)O1
C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(NCCO)=O)O1
C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O)O1
C(CCCO)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O
C(CCCCCCCCCCCCCCCCCCCCC)(NCCO)=O
C(CCCCCCCCCCCCC/C=C\CCCCCCCC)(NCCO)=O
O=C(NCCO)CCCCCCCCCCCCCCCCCCCCCCC
O=C(NCCO)CCCCCCCCCCCCCCCC
O=C(NCCO)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
O=C(NCCO)CCCCCCCCCCCCCC
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)NCCO
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)NCCO
CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCO
CCCCCCCCCCCCCCCC(=O)NCCO
CCCCCC\C=C/CCCCCCCC(=O)NCCO
CCCCCCCC\C=C/CCCCCCCC(=O)NCCO
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
CCCCCCCC\C=C/CCCCCCCCCC(=O)NCCO
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)NCCO
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCO
CCCCCCCCCCCCCCCCCCCC(=O)NCCO
CCCCCCCCCCCCCC(=O)NCCO
CCCCCCCCCCCC(=O)NCCO
CCCCCCCCCCCCCCCCCC(=O)NCCO
CCCCCCCCCC(=O)NCCO
CCCCCCCC(=O)NCCO
CCCCCC(=O)NCCO
CCCC(=O)NCCO
CCCCCCCCC=CCC=CCC=CCCCC(=O)NCCO
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO
CCCCCC=CCC=CCCCCCCCC(=O)NCCO
mineral nutrient (CHEBI:167164)
Definition: A mineral that is an inorganic nutrient which must be ingested and absorbed in adequate amounts to satisfy a wide range of essential metabolic and/or structural functions in the human body.
Example SMILES structures:
[Fe+3].[O-]P([O-])(=O)[O-]
[O-]S([O-])(=O)=O.[Ba+2]
F[Sn]F
[Ca++].[Ca++].[O-][Si]([O-])([O-])[O-]
P([O-])([O-])([O-])=O.P([O-])([O-])([O-])=O.[Mg+2].[Mg+2].[Mg+2]
[K+].[K+].[K+].[O-]P([O-])([O-])=O
[Ba++].[O-]C([O-])=O
[Ba++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
[Ba++].CC([O-])=O.CC([O-])=O
[Cs+].[H]C([O-])=O
[Sb](F)(F)(F)(F)F
Cl([O-])(=O)(=O)=O.[Cu+].C(#N)C.C(#N)C.C(#N)C.C(#N)C
[Zn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
[Pd-2](Cl)(Cl)(Cl)(Cl)(Cl)Cl.[K+].[K+]
[Sb-](Cl)(Cl)(Cl)(Cl)(Cl)Cl.[K+]
[Cs+].[O-][N+]([O-])=O
Cl[La](Cl)Cl
[OH-].[OH-].[Ca++]
Cl[O-].[Ca+2].Cl[O-]
[Ca++].[O-]S([O-])(=O)=O
[Mg++].[O-]C([O-])=O
[K+].[K+].[O-]S([O-])(=O)=O
[Cl-].[K+]
[Ca++].[H]OP([O-])([O-])=O
[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O
[Mg++].[O-]S([O-])(=O)=O
[Ca+2].C(=O)([O-])[O-]
[Cl-].[Cl-].[Ca++]
[Na+].[Na+].OP([O-])([O-])=O
O[Ca]
[Ca++].OP(O)([O-])=O.OP(O)([O-])=O
[F-].[F-].[Ca++]
[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O
[Na+].OP(O)([O-])=O
[Cl-].[Cs+]
[Mg++].[Cl-].[Cl-]
[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
[Mg++].CCC([O-])=O.CCC([O-])=O
[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O
[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
1-O-(alk-1-enyl)-2-acyl-sn-glycerolipid (CHEBI:167497)
Definition: A plasmalogen of unkown fatty acid composition and where the glycerolipid is not defined, R3 can be H or a phospholipid.
Example SMILES structures:
C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC
[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]
[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[NH3+])(=O)[O-]
C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC)=O
P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCC[NH3+])[O-]
[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]
[C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCC)=O
[C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCCCC)=O
P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCC[NH3+])[O-]
[C@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCC=O)CO/C=C\CCCCCCCCCCCCCC
C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCCO)CO/C=C\CCCCCCCCCCCCCC
C(\OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCC(C)C)=C\CCCCCCCCCCC(C)C
C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
CCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
[C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
[C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCC/C=C\CCCCCC)=O
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\CCCCCCCCCCCCCCCC)=O
C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\CCCCCCCCCCCCCC
C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\CCCCCCCCCCCCCCCC
phosphoramide (CHEBI:17102)
Definition: A compound in which one or more of the OH groups of phosphoric acid have been replaced with an amino or substituted amino group. The term is commonly confined to the phosphoric triamides, P(=O)(NR2)3, since replacement of one or two OH groups produces phosphoramidic acids: P(=O)(OH)(NR2)2 , P(=O)(OH)2(NR2).
Example SMILES structures:
N(CCO)(P(=O)(O)O)CC(O)CO
P(NC(OCC)=O)(=O)(N1CC1)N2CC2
P(NC(OCC)=O)(=O)(N1C(C1)(C)C)N2C(C2)(C)C
N(CCCl)(CCCl)P1(=O)N(CCCl)CCCO1
C1(C(N)=O)=CC=C(CCCC)C=N1
[C@]1(O[C@@H]([C@H]([C@H]1O)O)CO[P@@](N[C@H](C(OCC(CC)CC)=O)C)(OC=2C=CC=CC2)=O)(C#N)C=3N4N=CN=C(C4=CC3)N
O=P([O-])(OCC)NC(C)C
OC(=O)CNC(=N)NP(O)(O)=O
OP(O)(=O)NC(=N)NCCS(O)(=O)=O
O=C(N[C@@H]1C2CCN(C1)CC2)C3=NC=C4OC=CC4=C3
OC1=C(N=CC=C1)C(=O)N
NC(=N)NCCCCNP(O)(O)=O
S1C(N(P(=O)(N2CC2)N3CC3)CC)=NN=C1
N[C@@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O
P(OP(=O)(NC(C)C)NC(C)C)(=O)(NC(C)C)NC(C)C
OC1CCOP(=O)(N1)N(CCCl)CCCl
OOC1CCOP(=O)(N1)N(CCCl)CCCl
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)[C@@H](O)CCCC
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)[C@@H](O)CCC(O)(C)C
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CCCCC(=O)C
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CCC[C@@H](CO)C
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CCCC(=O)C
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CCC[C@@H](O)C
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)C(O)CCC(O)C
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CC[C@@](O)(CC)C
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CC[C@@H](O)CC
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CC[C@@H](C(=O)C)C
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CCCCC(O)(C)C
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CCCC(=O)CC
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)[C@@H](O)CCCC(O)(C)C
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CCCC(O)(C)C
O=C1C2=C(C=NC(=C2)C(=O)N)CC1
O=C1C2=C(C=NC(=C2)C(=O)N)[C@@H](C1)OC
O=C/1C2=C(C=NC(=C2)C(=O)N)C\C1=C/C3=CC=C(O)C=C3
S1C(=NC(=C1)C2=NC(=C(O)C(=C2OC)OC)C(=O)N)CCC(C(O)C)C
CN(C)P(=O)(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)N(C)C
CN(C)P(=O)(N(C)C)N(C)C
OS(=O)CCNC(=N)NP(O)(O)=O
COP(=O)(NC(C)=O)SC
N[C@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
COP(N)(=O)SC
CCNP(=S)(OC)O\C(C)=C\C(=O)OC(C)C
ClCCN(CCCl)P1(=O)NCCCO1
ClCCNP1(=O)OCCCN1CCCl
C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
CCOP(=S)(NC(C)CC)Oc1ccc(c(C)c1)[N+]([O-])=O
ClCCNP1(=O)NCCCO1
OC1CCOP(=O)(NCCCl)N1CCCl
ClCCNP1(=O)OCCC(=O)N1CCCl
ClCCNP(=O)(NCCCl)OCCC=O
OC(=O)CCOP(=O)(NCCCl)NCCCl
OCCCOP(=O)(NCCCl)NCCCl
OP(=O)(NCCCl)NCCCl
NP(O)(=O)N(CCCl)CCCl
CN(C)P(F)(=O)N(C)C
CC(C)NP(F)(=O)NC(C)C
CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C
CNP(=O)(NC)Oc1ccccc1
O=P(N1CC1)(N1CC1)N1CC1
CC1CN1P(=O)(N1CC1C)N1CC1C
CC(C)[C@@H](O)[C@H](O)C(=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NP(O)(=O)OC3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)ncnc12
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C