MonarchInit/C3PO huggingface dataset:
oxindoles (CHEBI:38459)
Definition: Any member of the class of indolones whose structure is based on an oxindole (2-indolone) skeleton.
Example SMILES structures:
OC1=CC=C2NC=C(C3=C\C(C(=O)N3)=C3/C(=O)NC4=CC=CC=C34)C2=C1
O=C1NC(=C\C1=C1/C(=O)NC2=CC=CC=C12)C1=CNC2=CC=CC=C12
N1C(=C(C(=C1C)C(=O)NCCN(CC)CC)C)/C=C/2\C(NC3=C2C=C(C=C3)Cl)=O
N1C(C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2)=O
C=1C=CC=C2NC(C(C12)CC(=O)O)=O
O=C/1NC=2C(\C1=C/3\SC(N(C3=O)CCC(=O)O)=S)=CC(=CC2)Cl
O=C(NCCN1CCOCC1)[C@@H]2N[C@@H]([C@@]3(C4=CC=C(C=C4NC3=O)Cl)[C@]2(C=5C(=C(C=CC5)Cl)F)[H])CC(C)(C)C
C(N[C@H](C(O)=O)CC(=O)O)(=O)CC1C(=O)NC2=C1C=CC=C2
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC2C=3C(NC2=O)=CC=CC3)CO
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3NC(=O)C(C3C=CC2)CC(O)=O)CO
FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1
CCC1(C2=CC=CC=C2NC1=O)OC
O=C(C)C=1C=CC2=C(C1)/C(=C(/CC)\NN(C)C)/C(N2)=O
CS(C1=CC(CNC2=NC(NC3=CC=C4N(C(CC4=C3)=O)C(C)C)=NC=C2C(F)(F)F)=CC=C1)(=O)=O
C1=2C(C(C)C(N1)=O)=CC=CC2
C=C1C(=O)Nc2ccccc12
CCN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(OC3=CC4=C(NC(=O)C4)C=C3)=C2)C(F)(F)F)CC1
CN(C1=CC(Cl)=CC=C1)S(=O)(=O)C1=CC2=C(NC(=O)\C2=C/C2=C(C)C(C(=O)N3CCN(C)CC3)=C(C)N2)C=C1
CC1(O)C(=O)Nc2ccccc12
OC1C(=O)Nc2ccccc12
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN
N1/C(/C(/C2=C1C=CC=C2)=N/O)=C/3\C(NC4=C3C=CC=C4)=O
[H]C(c1[nH]cc(C)c1CCC(O)=O)=C1C(=O)Nc2ccccc12
OC1(C(=O)Nc2ccccc12)c1nccs1
CCS(=O)(=O)Nc1ccc2NC(=O)\C(c2c1)=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
CC(=O)n1c(C)nc2Oc3c(c(=O)oc4ccc(F)cc34)[C@]3(C(=O)N(CC=C)c4c(F)cccc34)c2c1=O
COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
O\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12
Cc1cc(C)c(\C=C2/C(=O)Nc3ccc(Cl)cc23)[nH]1
C(CCN1CCCCC1)(NC2=CC/3=C(NC(\C3=C/C4=CNC5=C4C=C(C=C5)OC)=O)C=C2)=O
N1C(/C(/C=2C=CC=CC12)=C\C=3NC(=CC3C)C)=O
N1C(C(C=2C=CC=CC12)=CC=3NC(=C(C3C)CCC(=O)O)C)=O
N1C(C(C2=C1C=CC(=C2)S(N(C)C)(=O)=O)=CC=3NC4=C(C3)CCCC4)=O
N1C(C(C2=C1C=CC=C2)=CC=3C=CC(=CC3)N(C)C)=O
methylindole (CHEBI:38460)
Definition: Any member of the class of indoles carrying one or more methyl substituents.
Example SMILES structures:
CCN(CC)CCN1C(=O)CN2C(=C(C3=C2C1=CC=C3)C)C
CC1=CNC2=C1C(=CC=C2)OCC(CNC(C)(C)C)O
CC1=CC(=NN1CC(CN2C(=C(C3=CC=CC=C32)C)C)O)C
CC1=C(NC2=C(C=CC(=C12)OC)OC)C
CC1=C(NC2=C1C=CC=C2Cl)CN3CCC(CC3)(CCOC4=CC=CC=C4)CO
CC1=C(NC2=C1C=C(C=C2)C3=NNC(=S)N3CC=C)C
CC1=C(NC2=C1C=C(C=C2)C3=NNC(=S)N3C)C
CC1=C(N(C2=CC=CC=C12)C(=O)CSC3=NC4=CC=CC=C4N3)C
CC[C@H](C)N1C=C(C)C2=C(C=C(C=C12)C1=CN=C(C=C1)N1CCNCC1)C(=O)NCC1=C(C)C=C(C)NC1=O
CC1=CC2=C(NC=C2CCN)C=C1
C12=C(NC(=C1)C)C=CC=C2OC[C@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C
C12=C(NC(=C1)C)C=CC=C2OC[C@@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C
C12=C(NC(=C1)C)C=CC=C2OCC(OC(C3=CC=CC=C3)=O)CNC(C)(C)C
O(C1=C2N(C(C)=C(C2=CC=C1)C)C)C
C=12C(=CC=CC1)N(C=C2C[C@@H](C(C(C)C)=O)O)C
C=1C=C2C(=CC1)N(C=C2CC(C(C(C)C)=O)OC(C)=O)C
C=1C=C2C(=CC1)N(C=C2C[C@@H](C(CC(C)C)=O)O)C
C=1C=C2C(=CC1)N(C=C2C[C@@H](C(C(C)CC)=O)O)C
C1=2C(C(C)C(N1)=O)=CC=CC2
[Si](N1C=2C(C(=C1)C)=CC=CC2)(C)(C)C
CC1=CN(CCN2CCN(CC2)C2=CC=CC=C2C2=CC(=CC(=C2)C#N)C(=O)NCCCN2CCCC2)C2=CC=CC=C12
CC1(O)C(=O)Nc2ccccc12
Cc1cc2ccccc2[nH]1
Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
C(CCC=1N=CNC1C)(=O)C2=CN(C3=C2C=CC=C3)C
Cc1c[nH]c2ccccc12
COC1=CC2=C(C=C1)N(C(=O)C1=C(Cl)C(Cl)=CC=C1)C(C)=C2CCN1CCOCC1
CC1=C(N(C2=C1C=C(C=C2)F)CC3=CC=C(C=C3)Cl)CC(C)(C)C(=O)O
CN1C=C(CNCC2CCN(CC2)C2=NC=C(C=N2)C(=O)NO)C2=CC=CC=C12
benzophenanthridine alkaloid (CHEBI:38517)
Definition: A specific group of isoquinoline alkaloids that occur only in higher plants and are constituents mainly of the Papaveraceae family.
Example SMILES structures:
O1C=2C=C3C=4N(CC5=C(C4C=CC3=CC2OC1)C=CC(OC)=C5OC)C
COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12
CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12
O(C=1C=C2C(N(C)C=O)=C(C3=C(O)C(OC)=C(OC)C=C3)C=CC2=CC1OC)C
COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12
COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c2cc3OCOc3cc12
C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12
CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12
O1C(CC2N(C3=C(C4=C2C(OC)=C(OC)C=C4)C=CC=5C3=CC=6OCOC6C5)C)(C)C=CC7=C1C8=C(N(C7=O)C)C(OC)=CC=C8
COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12
O(C=1C=2C(N(C3=C(C2C=CC1OC)C=CC=4C3=CC=5OCOC5C4)C)C)C
COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12
O(C=1C=2C(N(C3=C(C2C=CC1OC)C=CC=4C3=CC=5OCOC5C4)C)CC(O)=O)C
O([C@@H]1[C@]2([C@](N(CC3=C2C=CC=4OCOC34)C)(C=5C(C1)=CC=6OCOC6C5)[H])C)C(=O)C
[Cl-].O1C=2C(=CC3=CC=C4C(=C3C2)[N+](=CC5=C(OC)C(OC)=CC=C45)C)OC1
COC1N(C)c2c(ccc3cc4OCOc4cc23)-c2ccc(OC)c(OC)c12
COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O
C12=C(C3=C(C4=C(C=C5OCOC5=C4)C=C3)N(C1CC(C)=O)C)C=CC(=C2OC)OC
C=12C3=C(C4=C(C=C3)OCO4)C(N(C)C1C5=C(C=C6OCOC6=C5)C=C2)CC(=O)C
COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC
COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC
COc1ccc2[C@H]3[C@@H](O)Cc4cc5OCOc5cc4[C@H]3N(C)Cc2c1OC
CN1C(CCO)c2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12
COc1ccc2c3ccc4cc5OCOc5cc4c3n(C)c(=O)c2c1OC
[H][C@]12[C@@H](O)Cc3cc4OCOc4cc3[C@@]1([H])N(C)Cc1c3OCOc3ccc21
COc1cc(OC)c2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Cn1c2c(ccc3cc4OCOc4cc23)c2ccc3OCOc3c2c1=O
COc1ccc2-c3ccc4cc(OC)c(OC)cc4c3N(C)[C@@H](CC(O)=O)c2c1OC
COc1ccc2c3ccc4cc(OC)c(OC)cc4c3n(C)c(=O)c2c1OC
COc1ccc2c(cnc3c2ccc2cc4OCOc4cc32)c1OC
COc1cc(OC)c2c(c[n+](C)c3c4cc(OC)c(OC)cc4ccc23)c1OC
COc1cc2ccc3c4c(OC)cc5OCOc5c4c[n+](C)c3c2cc1OC
COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1O
[H][C@]12N(C)Cc3c4OCOc4ccc3[C@@]1(C)[C@@H](O)Cc1cc3OCOc3cc21
COc1c(O)ccc2c1cnc1c2ccc2cc3OCOc3cc12
COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
hydrazone (CHEBI:38532)
Definition: Compounds having the structure R2C=NNR2, formally derived from aldehydes or ketones by replacing =O by =NNH2 (or substituted analogues).
Example SMILES structures:
CCNC(=S)NN=CC1=CC=CO1
CCCCNC(=S)NN=CC1=C(C=CS1)C
CC1=NN(C(C1)(C)C)C(=S)N
CN1C(=CC(=O)N(C1=O)C)NN=CC2=CC=CS2
C(=NNC1=NC(=O)C=C(N1)C)C2=C(C)C=CS2
CNC(=S)NN=CC1=CC=CO1
CC(C)NC(=S)NN=C1CCCCC1C2CCCCC2
C1C2CC3CC1CC(C3=NNC(=S)N)C2
CCNC(=S)NN=CC1=CC=CS1
COC1=CC(C=NNC(=O)C2=CC=C3OCOC3=C2)=CC=C1OCC4=CC=CC=C4
C=1C2=C(C=CC1)C=C(C(=C2)C(N/N=C/C=3C=C(C(=CC3)O)O)=O)O
NC(=N)N/N=C\1/C=C/C(/C=C1)=N\NC(N)=S
C=1(NO)OC(C(=NNC(=O)N)[H])=CC1
C1(=CNC2=C1C=CC=C2)C[C@H](C(=O)N\N=C\C=3C=CC4=C(C3)N=CC=N4)N
CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC
C1=2C(=C(C=3O[C@]4(C(C3C1=C(C(=C(C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)OP(=O)(O)O)C)C)=O)/C=N/N5CCN(CC5)C)O)=O)C)C)O
C=1(/C(/N=C(/C(=C/2\N(C(C(=C2C=C)C)=O)[H])/[H])C1C)=N\NC=3C=CC=CC3)CCC(O)=O
O=C(O)[C@H](/C=N/NC(=O)C)C
O=C(O)[C@H](/C=N/NC(=O)C)CCC(=O)O
C(/C=C/C=C/C/C=C/CCC)=N\NN=O
C[C@@H](CCC=C(C)C)C\C=N\NC(N)=S
OC(=O)C1=C(\C=N\NC2=NC(=CS2)C2=CC=CC=C2Cl)C=CC=C1
OC(=O)C(CC1=CC=CC=C1[N+]([O-])=O)=NNC1=NC(=CS1)C1=CC=C(Cl)C(Cl)=C1
CC1=CC(NN=C2CCC(CC2)C2=CC=CC=C2)=C2C=CC=CC2=N1
O=C(NN=C(CC1(CCCCC1)CC(C)C)C)N
N(N=C(C1=CC=CC=C1)C)=C(C2=CC=CC=C2)C
[H]C(=NNC(N)=S)C1=C(N)C=CC=N1
[H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(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)c(\C=N\N1CCN(C)CC1)c(O)c4c3C2=O
Clc1cccc(NN=C(C#N)C#N)c1
NN=C(C#N)C#N
CC1(C)CNC(NC1)=NN=C(\C=C\c1ccc(cc1)C(F)(F)F)/C=C/c1ccc(cc1)C(F)(F)F
[H]C(C)=NN
[H]\C(C)=N/N
[H]\C(C)=N\N
C1(NC(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O
C\C(\C=N\NC(N)=N)=N/NC(N)=N
NC(=O)NN=Cc1ccc(o1)[N+]([O-])=O
C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1
[H]C(C)=NN(C)C([H])=O
COC1=CC(=O)C=C\C\1=N/NC(=O)Cc1ccccc1
COc1cccc(C=NNc2ccccn2)c1O
CC(=NNC(N)=O)c1cc(CNC(=O)CCl)cs1
FC(F)(F)Oc1ccc(NN=C(C#N)C#N)cc1
Clc1ccc(cc1)-c1csc(NN=C2CCCC2)n1
FC(F)(F)Oc1ccc(NC(=O)N\N=C(\Cc2ccc(cc2)C#N)c2cccc(c2)C(F)(F)F)cc1
C\C(=N\Nc1nc(C)cc(C)n1)c1ccccc1C
[O-][N+](=O)c1ccc(\C=N\N2CCNC2=O)o1
N(N=C(CC)CC)C1=NC(=CS1)C2=CC=C(C=C2)Cl
CC(C)=NNc1nc(cs1)-c1ccc(Cl)cc1
CC\C(C)=N\Nc1nc(cs1)-c1ccc(Cl)cc1
N1(C(CN(C1=O)/N=C/C=2OC(=CC2)[N+]([O-])=O)=O)CO
C=1(C2=C(C(=C3C1C=CC=C3)C=NNC4=NCCN4)C=CC=C2)C=NNC5=NCCN5
difluorobenzene (CHEBI:38582)
Definition: Any member of the class of fluorobenzenes containing a mono- or poly-substituted benzene ring carrying two fluorine atoms.
Example SMILES structures:
C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
C[C@H](NC(=O)CC1=CC(F)=CC(F)=C1)C(=O)N[C@H]1N=C(C2=CC=CC=C2)C2=CC=CC=C2N(C)C1=O
N1=C(C(=NC=C1)C(F)(F)F)C(=O)NC2=CC=CC=C2C3=CC=C(C(=C3)F)F
C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3F)F)=O
C1=CC(=CC(=C1O[C@H]2CCNC2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CCNC6
[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@@H](C)CO2
FC1=CC=CC(F)=C1C(=O)NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1
FC1=CC=CC(F)=C1N=NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1
FC1=CC=CC(F)=C1\N=N\C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1
FC1=CC=CC(F)=C1\N=N/C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1
O[C@@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
O[C@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
O[C@@](CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
O[C@](CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
OC(CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
OC(CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
CCN1C(=O)C2=C(N=C1SCC(O)NC1=CC(F)=CC=C1F)C(=CN2)C1=CC=CC=C1
CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=C2C=C(CC2=CC(F)=CC(F)=C2)C=C3)C(NC2CCOCC2)=C1
CN(C)C(=O)C1=NC(=NC=C1)N1CC2=CN(CC3=CC=C(F)C=C3F)N=C2C1
COC1=C(C=CC(F)=C1F)C1C(C)[C@@](C)(OC1=O)C(F)(F)F
C12=C(N(C=C(C(O)=O)C1=O)CCF)C(=C(N3CCN(CC3)C)C(F)=C2)F
Fc1ccccc1F
Fc1cccc(F)c1
Fc1ccc(F)cc1
Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1
Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\N=C(/C2CC2)c2ccc(Cl)cc2)cc1
Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\N=C(\C2CC2)c2ccc(Cl)cc2)cc1
Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F
Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=C2C=C(C=N3)C2=CC=C(Cl)C=C2)=C1F
C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Fc1ccc(c(\C(NC(=O)Cc2ccccc2)=N\OCC2CC2)c1F)C(F)(F)F
C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
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
C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
C1(=CC=C(C(=C1NC=2C(=CC(=CC2)I)F)F)F)C(NOC[C@@H](CO)O)=O
C1(=NOC(=C1)COC=2C(=CC=CC2F)F)C(=O)N3CCC(CC3)C4=CC=NC=C4
C(CC)S(NC1=CC=C(C(=C1F)C(C=2C3=C(N=CC(=C3)Cl)NC2)=O)F)(=O)=O
FC=1C=CC(SC2=NN3C(C=C2)=C(C(=O)N=C3)C=4C(Cl)=CC=CC4Cl)=C(C1)F
C1=C(F)C=CC(=C1F)OC2=CC3=CN=C(N=C3N(C)C2=O)NC(CCO)CCO
C12=C(C(=CC=C1N(C(=N2)NC=3C(=CC(=CC3)F)F)C)OC=4C=CN=C(C4)NC(C)=O)C
C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F
OC[C@@H](O)CNC(=O)C1=C(NC2=C(F)C=C(I)C=C2)C=NC=C1
COC1=C(NS(=O)(=O)C2=CC=C(F)C=C2F)C=C(C=N1)C1=CC2=C(C=CN=C2C=C1)C1=CN=NC=C1
N[C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
organochlorine pesticide (CHEBI:38656)
Definition: Any organochlorine compound that has been used as a pesticide.
Example SMILES structures:
S(CCC(F)=C(F)F)(C1=NC=C(S1)Cl)(=O)=O
N12C(=[N+](C([C-](C1=O)C3=CC(=CC(=C3)Cl)Cl)=O)CC=4SC(=NC4)Cl)C(=CC=C2)C
C1=CC(=C2C(=C1)SC(N2CC(=O)OCC)=O)Cl
C1=CC(C=2NC(=C(C2C#N)Br)C(F)(F)F)=CC=C1Cl
OC1=CC=CC(O)=C1C(=O)C1=CC(Cl)=C(Cl)N1
Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
CCCCOC(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl
CN1C2=[N+]([C@H](CS2)C2=CN=C(Cl)S2)C([O-])=C(C1=O)C1=CC=CC=C1
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl
ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
COP(=O)(OC)OC=C(Cl)Cl
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
[H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
C1(=C(C(C(=O)O)=NC(=C1Cl)Cl)Cl)N
COP(=O)(OC)O\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl
COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl
CCOP(=S)(OCC)SCCl
CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl
CC(C)(C)c1ccc(CSc2cnn(c(=O)c2Cl)C(C)(C)C)cc1
COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1
CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl
CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC
CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl
CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1
FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
[H][C@@]12C[C@@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
[H][C@@]12C[C@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
CCN(Cc1ccc(Cl)nc1)C(\NC)=C\[N+]([O-])=O
Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl
C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)c1ccc(Cl)cc1
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1
CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
C=1(F)C(C(=O)NC(=O)NC2=CC(Cl)=C(C(=C2)Cl)OC3=NC=C(C=C3Cl)C(F)(F)F)=C(F)C=CC1
Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c1
FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl
ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl
CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Cl
OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
Nc1nc(nc(C(O)=O)c1Cl)C1CC1
OC(=O)c1nc(Cl)ccc1Cl
Nc1cc(Cl)nc(C(O)=O)c1Cl
COC(=O)c1nc(nc(N)c1Cl)C1CC1
COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl
CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O
[H][C@]12O[C@@]1([H])[C@@]1([H])C[C@]2([H])[C@]2([H])[C@@]1([H])[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
Fc1ccc(cc1)N1C(=O)C(Cl)=C(Cl)C1=O
C1=CC(=C2C(=C1)SC(N2CC(=O)O)=O)Cl
C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(O)=O)(=O)=O)=O)Cl
Clc1ccccc1Nc1nc(Cl)nc(Cl)n1
monomethoxyflavanone (CHEBI:38738)
Definition: Any methoxyflavanone that is flavanone substituted by a methoxy group.
Example SMILES structures:
COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
C1=C2C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)=C(O)C(=C1OC)O
C=1C=2OC(C3=CC=C(C(=C3)O)OC)C(C(=O)C2C(=CC1O)O)O
COC1=C(O)C=CC(=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O
COc1c(O)cc2O[C@@H]([C@@H](OC(C)=O)C(=O)c2c1O)c1ccc(O)cc1
COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1O)c1ccc(O)c(O)c1
COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1
COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1
COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1
COc1c(O)cc(cc1CC=C(C)C)[C@@H]1CC(=O)c2ccc(O)cc2O1
C=1(C(C[C@@H](CC=C(C)C)C(C)=C)=C2O[C@H](C=3C(=CC=CC3O)O)CC(C2=C(O)C1)=O)OC
COc1cc(O)c2C(=O)C[C@H](Oc2c1\C=C\C(C)=O)c1ccccc1
COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O
COc1ccc2C(=O)C[C@H](Oc2c1[C@H]1[C@@H](O)OC(C)(C)[C@H]1OC(C)=O)c1ccccc1
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(CC=C(C)C)c1O
COc1ccc(O)c(c1)[C@@H]1CC(=O)c2c(O)c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2O1
COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1
COc1cc(O)c2C(=O)C[C@H](Oc2c1CC=C(C)C)c1cc2C=CC(C)(C)Oc2cc1O
COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1
COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccccc1
COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1
COc1c2OCOc2cc2O[C@@H]([C@@H](O)C(=O)c12)c1ccccc1
COc1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1
COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1
COc1c(C)c(O)c(C)c2O[C@@](O)(CC(=O)c12)c1ccccc1
COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C)c1ccccc1
COc1c(C)c2O[C@@H](CC(=O)c2c(O)c1C=O)c1ccccc1
COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1
COc1cc(O)c(C)c2O[C@@H](CC(=O)c12)c1ccccc1
COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(C)c(O)c(C)c2O1
COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1
COc1cc(O)c(C[C@@H](CCC(C)(C)O)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O
tetrahydroxyflavanone (CHEBI:38742)
Definition: A hydroxyflavanone with at least four hydroxy substituents.
Example SMILES structures:
O1C2=C(C(C[C@]1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O
O1C2=C(C(C[C@@]1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O
O1C2=C(C(CC1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1
COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
C=1C=2OC(C3=CC=C(C(=C3)O)OC)C(C(=O)C2C(=CC1O)O)O
COC1=C(O)C=CC(=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O
O[C@@H]1[C@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C(O)=C1
O[C@H]1[C@@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C(O)=C1
C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1
C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
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
OC1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C(O)=C1
[H][C@]1(CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1)c1c(O)cccc1O
[H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1cc(O)c(O)c(C\C=C(/C)CCC=C(C)C)c1
CC(=C)C(O)Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1C\C=C(/C)CCC=C(C)C
CC(=C)C(O)CC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1
C1(C2=C(O[C@@H](C1)C3=C(C=C(C=C3)O)O)C(=C(C=C2O)O)C[C@@H](CCC(=C)C)C(=C)C)=O
CC(C)=CCC\C(C)=C\Cc1cc(cc(O)c1O)[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O
CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O
CC(C)=CCc1cc(cc(O)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
CC(C)=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C(=O)[C@@H]1O
CC(C)=CCC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1
CC(C)=CCC\C(C)=C\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
CC(C)=CCC\C(C)=C\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O
Oc1cc(O)cc(c1)C1CC(=O)c2c(O)cc(O)cc2O1
CC(C)=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)cc(O)c1
CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(O)cc(O)c1
O[C@@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
O[C@@H]1CO[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
O[C@@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
O[C@@H]1CO[C@H](O[C@@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
O[C@@H]1CO[C@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
O[C@@H]1CO[C@H](O[C@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
O[C@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(O)c(O)cc2O1
OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O
CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1
monohydroxyflavanone (CHEBI:38748)
Definition: Any hydroxyflavanone carrying a single hydroxy substituent.
Example SMILES structures:
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC)C=C2O1
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(OC)C=C2O1
CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1
OC[C@H]1O[C@@H](Oc2ccc3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Oc1ccc(cc1)C1CC(=O)c2ccccc2O1
Oc1ccc2OC(CC(=O)c2c1)c1ccccc1
Oc1ccc2C(=O)CC(Oc2c1)c1ccccc1
Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1
Oc1ccc(cc1)[C@@H]1CC(=O)c2ccccc2O1
Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1
Oc1cccc(c1)C1CC(=O)c2ccccc2O1
Oc1cccc(c1)[C@@H]1CC(=O)c2ccccc2O1
COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1
COc1cc(O)c2C(=O)C[C@H](Oc2c1\C=C\C(C)=O)c1ccccc1
[H][C@@]1(COC(C)(C)[C@@]1([H])OC(=O)\C=C\c1ccccc1)c1c(O)ccc2C(=O)C[C@H](Oc12)c1ccccc1
CC(C)=CCc1cc2C(=O)C[C@H](Oc2c(CC=C(C)C)c1O)c1ccc2OC(C)(C)C=Cc2c1
COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccccc1
COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C)c1ccccc1
COc1c(C)c2O[C@@H](CC(=O)c2c(O)c1C=O)c1ccccc1
COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1
COc1cc(O)c(C)c2O[C@@H](CC(=O)c12)c1ccccc1
COc1c(OC)c(OC)c2C(=O)CC(Oc2c1OC)c1ccc(O)cc1
COc1ccc(cc1)C1CC(=O)c2c(O1)cc(OC)c(O)c2OC
COc1cc2OC(CC(=O)c2c(OC)c1OC)c1ccc(O)cc1
COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1
OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3ccc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1
COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)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
monohydroxyquinoline (CHEBI:38775)
Definition: A hydroxyquinoline carrying a single hydroxy substituent.
Example SMILES structures:
[C@@]12([C@H](C1)C)N(C([C@@]3([C@@H](SC[C@@H](C(N([C@@]4([C@H](C4)C)C(OC[C@H](C(N[C@H](C(N3C)=O)C)=O)NC(C5=C(C=C6C(=N5)C=CC=C6)O)=O)=O)C)=O)N(C([C@@H](NC([C@@H](COC2=O)NC(C7=C(C=C8C(=N7)C=CC=C8)O)=O)=O)C)=O)C)SCC)[H])=O)C
C1=CC=CC(=C1)C(COCCCCCCNC[C@@H](C2=CC=C(C3=C2C=CC(N3)=O)O)O)(F)F
C1=2C(C(C=C(N1O)CCCCCCC)=O)=CC=CC2
C1=2C(C(C=C(N1OC)CCCCCCC)=O)=CC=CC2
C1=2C(C(C(=C(N1O)CCCCCCC)Br)=O)=CC=CC2
C1=2C(C(C(=C(N1OC)CCCCCCC)Br)=O)=CC=CC2
C12=C(C(=CC=N1)O)C=CC=C2
Oc1ccc2ccccc2n1
Oc1c[nH]c2ccccc2c1=O
COC1=CC(=NC2=C(O)C=CC=C12)C(O)=O
OC(=O)c1cc(O)c2ccccc2n1
OC1=CC=CC2=C1[N+]([O-])=CC=C2
COc1cccc2c(O)cc(nc12)C(O)=O
CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
Oc1ccc2nc(Oc3ccccc3)ccc2c1
Oc1ccc2nc(Cl)ccc2c1
Oc1ccc2cccnc2c1
Oc1cccc2cccnc12
Oc1ccc2ccc(=O)[nH]c2c1
Oc1cccc2ccc(=O)[nH]c12
Oc1cccc2ncccc12
Oc1ccc2ncccc2c1
Oc1cccc2[nH]c(=O)ccc12
Oc1ccc2[nH]c(=O)ccc2c1
Oc1c(Cl)cc(Cl)c2cccnc12
OC1=C2N=CC=CC2=C(I)C=C1I
Oc1ccc([N+]([O-])=O)c2cccnc12
CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Oc1c(I)cc(Cl)c2cccnc12
Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
CCCCCCCc1cc(O)c2ccccc2n1
CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O
Oc1c(C(=O)Nc2nccs2)c(=O)n(CC=C)c2ccccc12
Cc1cnc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)s1
CC(C)CCn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O
CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2nc(C)cs2)c1=O
Oc1c(C(=O)Nc2nc(cs2)-c2ccccc2)c(=O)n(CC=C)c2ccccc12
CCCCn1c2ccccc2c(O)c(C(=O)Nc2nnc(CC)s2)c1=O
methylbenzene (CHEBI:38975)
Definition: Any alkylbenzene that is benzene substituted with one or more methyl groups.
Example SMILES structures:
CCCCNC1=NN=C(CS1)C2=CC(=C(C=C2)C)C
CC1=C(C=C(C=C1)NC2=NC(=NN2)N=CNO)C
CC1=C(C=C(C=C1)NC2CCCCC2OC)C
CC1=C(C=C(C=C1)NC2=NN=C(O2)C3=CC=CC=C3N)C
CC1=CC(=C(C=C1)NC2=C(C(=CC(=N2)C)COC)C#N)C
CC1=CC(=CC(=C1)NC2=CC(=O)CC(C2)C3=CC=CO3)C
CCC1(NC(=S)N(N1)C2=CC(=C(C=C2)C)C)C3=CC=CC=C3
CC1=CC(=C(C=C1)C=NNC(=S)NCC=C)C
CC1=C(C(=CC=C1)NC2=NN=C(CS2)C3=CC=CC=C3F)C
CC1=C(C=C(C=C1)NCCC(=O)C2=CC=CS2)C
CC1=CC(=C(C=C1)CNC(=O)C2CC(=O)OC23CCCC3)C
OC1=C(C(O)=CC(=C1)C)C
Cc1ccccc1
CC1=CC(O)=C(C)C(C)=C1O
CC1=C(C)C(O)=C(C)C(C)=C1O
CC1=CC=C(CO)C=C1
O=CNC1=C(C=C(C=C1)C)C
C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])C([2H])([2H])[2H]
O=C(N)C=1C(=C(C=CC1)C)C
O=C1C(=C(O)[C@H](O)[C@]([C@@H]1OC2=C(C(O)=CC(=C2)C)C)(OC)C)C
O=C1C(OC2=C(C(O)=CC(=C2)C)C)=C(C(=O)C(=C1C)O)C
O=C1C(O)=C(C(=O)[C@H]([C@@]1(OC)C)OC2=C(C(O)=CC(=C2)C)C)C
O=C1C(=C(OC)[C@H](OC2=C(C(O)=CC(=C2)C)C)[C@]([C@@H]1O)(OC)C)C
O=C1NC(=O)C(=O)C(N1)=NC2=C(N)C=C(C)C(=C2)C
O=CC1=C(O)C(=C(O)C=C1C)C
O=C1N(N(C(=O)C=C1)CCC)C2=C(C=CC=C2C)C
CN1C(=O)N(C(=O)C2=C1C=CC(=C2)C(=O)C1=C(O)CCCC1=O)C1=C(C)C=CC=C1C
S1C=C(N=C1C2=NC=CN=C2)C3=C(C=C(C=C3)C)C
C1(=C(C=C(C=C1)C)C)CC
CC1=CC=C(CO)C(C)=C1
CC1=CC=C(CO)C=C1C
CC1=CC(CO)=CC(C)=C1
[H]C(=O)C1=CC(C)=CC(C)=C1
Cc1ccc(C)cc1
CC1=C(CO)C=CC=C1
C1(=CC(=CC=C1)C)CO
Cc1ccccc1C
Cc1cccc(C)c1
Cc1cccc(C)c1C
Cc1ccc(C)c(C)c1
Cc1cc(C)cc(C)c1
Cc1cc(C)c(C)cc1C
Cc1ccc(C)c(C)c1C
Cc1cc(C)c(C)c(C)c1C
Cc1c(C)c(C)c(C)c(C)c1C
C=1(C=CC=C(C1NC2=NCCCS2)C)C
monochloropyridine (CHEBI:39172)
Definition: A chloropyridine in which only one chlorine is attached to the pyridine ring.
Example SMILES structures:
C1(OCC(=C1)N(CC(F)F)CC=2C=CC(=NC2)Cl)=O
C1(=CC=C(C=C1)C(NC2=CC=C(C=C2C(=O)NC=3C=CC(=CN3)Cl)OC)=O)C(N(C)C)=N
C=1C(C(=NC(C1O)=O)Cl)=O
C=1(C=C(C=NC1CNC(C=2C(=C(C(=C(C2F)F)OC)F)F)=O)C(F)(F)F)Cl
ClC1=CC=CN=C1N([C@@H]1CCCNC1)C(=O)C1=CC=C(C=C1)N1N=NC2=CC=CN=C12
CC(C)NC(=S)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Cl)=CC(Cl)=C1
CC1=CC(Cl)=CC(C(=O)NC(C)(C)C)=C1NC(=O)C1=CC(OC2CS(=O)(=O)C2)=NN1C1=C(Cl)C=CC=N1
CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1
CN(Cc1ccc(Cl)nc1)C(C)=NC#N
CN(Cc1ccc(Cl)nc1)C(\C)=N\C#N
CN(Cc1ccc(Cl)nc1)C(\C)=N/C#N
[O-][N+](=O)\N=C1/NCCN1CC1=CC=C(Cl)N=C1
[O-][N+](=O)\N=C1\NCCN1Cc1ccc(Cl)nc1
CCN(Cc1ccc(Cl)nc1)C(\NC)=C\[N+]([O-])=O
[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)[N+]([O-])=O
Clc1ccccn1
Clc1ccc(CN2CCSC2=NC#N)cn1
Clc1ccc(CN2CCS\C2=N/C#N)cn1
CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1
CN1CCN(CC1)C(=O)O[C@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1
[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1
FC(F)(F)c1cnc(CNC(=O)c2c(Cl)cccc2Cl)c(Cl)c1
ClC1=NC=CC(NC(=O)NC2=CC=CC=C2)=C1
NC(=O)N=C1SCCN1Cc1ccc(Cl)nc1
Clc1ccc(CN2CCNC2=O)cn1
chloropyridine (CHEBI:39173)
Definition: Compounds containing a pyridine nucleus substituted with one or more chlorine atoms.
Example SMILES structures:
CC1=CC=C(S1)C=NNC2=NC(=C(C=C2Cl)Cl)Cl
C1(OCC(=C1)N(CC(F)F)CC=2C=CC(=NC2)Cl)=O
C(C(CO)O)N1C=C(I)C(C(=C1)I)=O
C1(=CC=C(C=C1)C(NC2=CC=C(C=C2C(=O)NC=3C=CC(=CN3)Cl)OC)=O)C(N(C)C)=N
N1(N=C(C=C1C(NC=2C(=CC(=CC2C(=O)NC)Cl)Cl)=O)Br)C=3N=CC(=CC3Cl)Cl
O=C1NCCC12CCN(CC2)C3=C(C4=CC=C(C5=CN(C)N=C5)C=C4)C=NC=C3Cl
N1=C(C=C(C(=C1C(=O)OC)Cl)N)C2=CC=C(C(=C2F)OC)Cl
C=1(N=C(C(=CC1Cl)Cl)Cl)O
C=1C(=C(N=C(C1Cl)O)Cl)O
C=1C(=C(N=C(C1O)O)Cl)O
C=1C(C(=NC(C1Cl)=O)Cl)=O
C=1C(C(=NC(C1O)=O)Cl)=O
N1=C(C=C(C(=C1C(=O)O)Cl)N)C2=CC=C(C(=C2F)OC)Cl
C1(=C(C(C(=O)OC)=NC(=C1Cl)Cl)Cl)N
C=1(C=C(C=NC1CNC(C=2C(=C(C(=C(C2F)F)OC)F)F)=O)C(F)(F)F)Cl
C1(=C(C=C(C=C1Br)Cl)C(=O)N[C@@H](C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl
C1(=C(C=C(C=C1Br)Cl)C(=O)N[C@H](C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl
C1(=C(C=C(C=C1Br)Cl)C(=O)NC(C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl
C[C@@H](NC(=O)C1=C(Cl)C(N)=NC=N1)C1=NC=C(S1)C(=O)NC1=NC=C(Cl)C(=C1)C(F)(F)F
ClC1=C(NC(=C(Cl)C1=O)C)C
ClC1=CC=CN=C1N([C@@H]1CCCNC1)C(=O)C1=CC=C(C=C1)N1N=NC2=CC=CN=C12
CC(C)NC(=S)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Cl)=CC(Cl)=C1
C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O
CC(OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O
C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1
CC(OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1
NC1=C(F)C(=NC(C(O)=O)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1
NC1=C(F)C(=NC(C(=O)OCC#N)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1
ClC1=NC(Cl)=CC(CO)=C1
ClC=1N=C(Cl)C=CC1N
ClC=1C(=O)NC=C(Cl)C1
ClC1=CN(CCC#N)C=C(Cl)C1=O
CC(C)C1=C2C(C)=NN(C)C2=NC(NNC(=O)NC2=CC(Cl)=NC(Cl)=C2)=C1
CC1=CC(Cl)=CC(C(=O)NC(C)(C)C)=C1NC(=O)C1=CC(OC2CS(=O)(=O)C2)=NN1C1=C(Cl)C=CC=N1
CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
C1(=C(C(C(=O)O)=NC(=C1Cl)Cl)Cl)N
CN(Cc1ccc(Cl)nc1)C(C)=NC#N
CN(Cc1ccc(Cl)nc1)C(\C)=N\C#N
CN(Cc1ccc(Cl)nc1)C(\C)=N/C#N
[O-][N+](=O)\N=C1/NCCN1CC1=CC=C(Cl)N=C1
[O-][N+](=O)\N=C1\NCCN1Cc1ccc(Cl)nc1
CCN(Cc1ccc(Cl)nc1)C(\NC)=C\[N+]([O-])=O
[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)[N+]([O-])=O
Clc1ccccn1
Clc1ccc(CN2CCSC2=NC#N)cn1
Clc1ccc(CN2CCS\C2=N/C#N)cn1
Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c1
COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl
FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl
CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1
CN1CCN(CC1)C(=O)O[C@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1
[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1
COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(nc12)C(F)(F)F
FC(F)(F)c1cnc(CNC(=O)c2c(Cl)cccc2Cl)c(Cl)c1
[O-][N+](=O)c1cc(c(Cl)c(c1Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F
ClC1=NC=CC(NC(=O)NC2=CC=CC=C2)=C1
C1=C(N=C(C=C1)Cl)C(Cl)(Cl)Cl
CON(C(=O)OC)c1ccccc1COc1nc(Cl)c(Cl)cc1Cl
COc1cc(C)c(C(=O)c2c(C)c(Cl)cnc2OC)c(OC)c1OC
Clc1cc(Cl)c(=O)[nH]c1Cl
NC(=O)N=C1SCCN1Cc1ccc(Cl)nc1
Clc1ccc(CN2CCNC2=O)cn1
CC(C)(C)c1ccc(cc1)C(=CC(=O)N1CCOCC1)c1ccc(Cl)nc1
CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
OC(=O)COc1nc(Cl)c(Cl)cc1Cl
mononitrophenol (CHEBI:39362)
Definition: A nitrophenol that is phenol carrying a single nitro substituent at unspecified position.
Example SMILES structures:
Oc1ccccc1[N+]([O-])=O
Oc1ccc(cc1)[N+]([O-])=O
C=1C([As](O)O)=CC([N+](=O)[O-])=C(C1)[O-]
C=1C(=O)C=C(C([O-])C1)[N+]([O-])=O
Oc1cccc(c1)[N+]([O-])=O
Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O
Cc1cc(O)ccc1[N+]([O-])=O
C1(=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O)O
N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O
OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
CCN(CC)C(=O)C(\C#N)=C\c1cc(O)c(O)c(c1)[N+]([O-])=O
CCOc1cc(cc(c1O)[N+]([O-])=O)\C=C(/C#N)C(=O)N(CC)CC
CCN(CC)C(=O)C(\C#N)=C\c1cc(OC)c(O)c(c1)[N+]([O-])=O
[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O
OC(=O)CCCCCNC(=O)c1ccc(O)c(c1)[N+]([O-])=O
OC(=O)CCCCCNC(=O)c1cc(I)c(O)c(c1)[N+]([O-])=O
OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O
Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O
Oc1c(I)cc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O
OC(=O)CNC(=O)CNC(=O)CCNC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O
Oc1ccc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O
OC(=O)c1cc(ccc1O)[N+]([O-])=O
C(=O)(O)CC1=CC(=C(C(=C1)Br)O)[N+]([O-])=O
Oc1c(Br)cc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O
OC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O
Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
NCCc1ccc(O)c(c1)[N+]([O-])=O
[H]C(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
Oc1cc(I)cc(c1)[N+]([O-])=O
COc1ccc(cc1O)[N+]([O-])=O
COc1cc(ccc1O)[N+]([O-])=O
Oc1c(I)cc(cc1I)[N+]([O-])=O
Nc1cc(ccc1O)[N+]([O-])=O
Nc1ccc(cc1O)[N+]([O-])=O
Nc1ccc(O)c(c1)[N+]([O-])=O
NC(Cc1ccc(O)cc1[N+]([O-])=O)C(O)=O
NC(Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O
N[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O
1,2,4-triazines (CHEBI:39410)
Definition: Any compound with a 1,2,4-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 2 and 4 of the core benzene ring structure.
Example SMILES structures:
N1=C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O
N1=C(C)C(NC(N1)=O)=O
C1=CC=C(C=C1)C2=CN=NC(=N2)C3=CC=CC=N3
C1=CC=C(C=C1)C2=CN=C(N=N2)C3=CC=CC=N3
CC1=NN2C(=NC1=O)NNC2=S
CC1=CC(=C(O1)C)C2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4
CC1=CC(=NN1C2=NC(=CN=N2)C3=CC=CC=C3)C
CC1=CC=C(O1)C=NNC2=NC(=O)NN=C2
C1=CC=C(C=C1)C2=C(N=NC(=N2)C3=CC=NC=C3)C4=CC=CC=C4
CC1=NNC(=NC1=O)NN=C(C)C(=O)O
[C@@H]1(N2C(NC(=O)C(=N2)C)=O)O[C@H](CO)[C@H](C1)O
N=1C(=C(N=NC1C=2N=CC=CC2)C3=CC=CC=C3)C4=CC=CC=C4
O(C1=CC=2N3N=CC=C3N=NC2C=C1)C(=O)N(C)C
FC(F)(F)C=1C=CC(=NC1)C2=NC(=C(N=N2)C)C
O=C1N=C2N(C(=O)N(C2=NN1C)C)C
[O-][N+]1=NC(=NC=2C1=CC=CC2)N
[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
CSc1nnc(c(=O)n1N)C(C)(C)C
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O
c1cnncn1
CC1=NNC(=O)N(C1)\N=C\c1cccnc1
O=c1cn[nH]c(=O)[nH]1
Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl
OS(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S(O)(=O)=O)-c1ccccn1
Cc1nnc(-c2ccccc2)c(=O)n1N
Cc1nnc(-c2ccccc2)c(=O)[nH]1
CC(C)(C)c1n[nH]c(=O)n(N)c1=O
N=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2OC(=O)C)OC(C)=O)COC(C)=O
C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5
branched-chain saturated fatty acid (CHEBI:39417)
Definition: Any saturated fatty acid with a carbon side-chain or isopropyl termination.
Example SMILES structures:
C(CCCCCC(CCC)C)CCCCC(O)=O
C(CCCCCC(CCCC)C)CCC(O)=O
OC(CCCCCCCCCCCCCCCC(C)C)=O
C([C@@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C)(=O)O
OC(C(CCCCCCCCCCCCCCCC)C)=O
C(O)(=O)CCCCCCCCC(CCC(C)C)C
CC(C)C(O)=O
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O
CCC(C)CC(O)=O
CCCC(C)C(O)=O
CCCCC(C)CCCCCC(C)CCCCCCCCCC(C)CC(O)=O
CC(C)CC(O)=O
CCC(C)C(O)=O
CC(C)CCCCCC(O)=O
CC(C)(C)CC(O)=O
CCC(C)(C)C(O)=O
CC(C)C(C)C(O)=O
CC(C)[C@@H](C)C(O)=O
CC(C)[C@H](C)C(O)=O
CC[C@H](C)C(O)=O
CC(C)CCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCC(O)=O
CCCC(CCC)C(O)=O
CC(C)CCCCCCCCCCC(O)=O
CC(C)(C)C(O)=O
CC[C@@H](C)C(O)=O
CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O
CC(C)CCCCCCCCCCCCCC(O)=O
CC(C)CCC(O)=O
CC(C)CCCCCCCCCC(O)=O
CCC(CO)C(O)=O
CCC(C)CCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CC(CO)CCCC(C)CCCC(C)CCCC(C)CC(O)=O
CC(CO)CCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCC(C)C(O)=O
CCCCCCC(C)CCCCCCCCCCC(O)=O
CCCCCCCCC(C)CC(O)=O
CCCCCCCCCCCCCCC[C@H](C)C(O)=O
straight-chain saturated fatty acid (CHEBI:39418)
Definition: Any saturated fatty acid lacking a side-chain.
Example SMILES structures:
C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC)COC(CCCCCCCCCCCCCCC)=O
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]
C(CCCCCCCCCCCCCCC(O)=O)CCC(C)O
OC(C)CCCCCCCCCCCCCCCCCCC(=O)O
CCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCC(O)=O
CCCCC(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
CCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCC(O)=O
C(CCCCCCCCCC)CCCCCCC(=O)O
CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCC(O)=O
CCCC(O)=O
CCCCCC(O)=O
CCCCCCCCCCCC(O)=O
C(CCCCCC)CCC(=O)O
C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCC(O)=O
CCCCCCC(O)=O
CC(=O)CCC(O)=O
CCCCCCCCCCCCC(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(O)=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
C[C@@H](O)CCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
tocol (CHEBI:39437)
Definition: A chromanol with a chroman-6-ol skeleton that is substituted at position 2 by a saturated or triply-unsaturated hydrocarbon chain consisting of three isoprenoid units.
Example SMILES structures:
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
CC1=C2C(=C(C(=C1C)OC(C(OC3=CC=C(C=C3)Cl)(C)C)=O)C)CC[C@](O2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
C/C(/CC/C=C(\C)/C(O)=O)=C\CC/C(/C)=C/CC[C@]1(C)CCC=2C=C(O)C(C)=C(C)C2O1
C/C(/CC/C=C(\C)/C(O)=O)=C/CC/C(/C)=C\CC[C@]1(C)CCC=2C(C)=C(O)C(C)=C(C)C2O1
O1C(CCC=2C1=C(C(=C(O)C2)C)C)(CCC=C(CCC=C(CCC=C(C)C)C)C)C
C[C@H](CCC[C@H](C)CCC[C@@]1(C)CCC=2C(C)=C(O)C(C)=C(C)C2O1)CCCC(C)C(O)=O
C/C(/CO)=C/CC/C(/C)=C/CC/C(/C)=C\CC[C@]1(C)CCC=2C(C)=C(O)C(C)=C(C)C2O1
O1C(CCC2=C1C(=CC(O)=C2)C)(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C
O1[C@](CCC[C@H](CCC[C@H](CCCC(C)C(O)=O)C)C)(CCC=2C1=C(C(=C(O)C2)C)C)C
O1C(CCCC(CCCC(CCCC(C)C)C)C)(CCC2=C1C(=C(C(OC(=O)CCC(OCCO)=O)=C2C)C)C)C
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
O1C(CCCC(CCCC(CCCC(C)C)C)C)(CCC2=C1C(=CC(O)=C2C)C)C
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1
O1[C@](CCCC(CCCC(CCCC(C)C)C)C)(CCC2=C1C(=CC(O)=C2C)C)C
O1C(CCCC(CCCC(CCCC(C)C)C)C)(CCC2=C1C(=C(C(OC(=O)C)=C2C)C)C)C
O1[C@@](CCC2=C1C(=CC(O)=C2)C)(CC/C=C(/CC/C=C(/CC/C=C(\C)/C(O)=O)\C)\C)C
O1[C@](CCC=2C1=C(C(=C(O)C2)C)C)(CC/C=C(/CC/C=C(/CC/C=C(/CO)\C)\C)\C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)ccc2O1
C12=C(C(C)=C(C(=C2CC[C@](O1)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C)OC(CCC([O-])=O)=O)C.[Ca+2].C12=C(C(C)=C(C(=C1CC[C@](O2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C)OC(CCC([O-])=O)=O)C
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3cccnc3)c(C)c(C)c2O1
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)\C=C(C)\C=C\C=C(C)\C=C\C3=C(C)CCCC3(C)C)c(C)c(C)c2O1
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1
[H][C@@]1(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1
CC(C)=CCC\C(=C/CC\C(C)=C\CC[C@@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O
CC(C)=CCC\C(=C/CC\C(C)=C\CC[C@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O
CC(C)CCCC(C)CCCC(C)CCCC1(C)Oc2c(C)c(C)c(O)cc2C=C1
CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
polyazaalkane (CHEBI:39474)
Definition: Any azaalkane in which two or more carbons in the chain are replaced by nitrogen.
Example SMILES structures:
NCCCN
NCCCNCCCCNCCCN
NCCCCNCCCCN
NCCCCNCCCN
NCCCNCCCN
NCCCCN
NCCC(O)CN
NCCCCCN
CCNCCNCC
NCCCN[13CH2][13CH2][13CH2][13CH2]N
[NH2+](CCCC[NH2+]CCCC[NH3+])CCC[NH3+]
[NH2+](CCC[NH2+]CCC[NH3+])CCCCNC(N)=[NH2+]
NCCN
NCCNCCCNCCN
NCCNCCN
NCN
CN(C)CCN(C)CCN(C)C
NCCCNCCNCCCN
NCCNCCNCCN
NCCCCCCN
NCCCCNCCN
NCCCNCCCNCCCN
NCCCCCCCCCCCCN
NCCNCCNCCNCCN
NCCCCNCCCNCCCN
NCCCCCNCCCN
C1N2CN3CN1CN(C2)C3
NCCCCCCCCN
NCCCNCCCN1CCCCCCCCCCCCCC1
NCCCNCCCNCCCNCCCN
NCCCCN(CCCN)CCCN
NCCCC[N+](CCCN)(CCCN)CCCN
NCCCNCCCCN(CCCN)CCCN
N(CCCNCC)CCCCNCCCNCC
aminoxyls (CHEBI:39477)
Definition: Radicals derived from hydroxylamines by removal of the hydrogen atom from the hydroxy group. The synonymous terms nitroxyl radicals and nitroxides erroneously suggest the presence of a nitro group.
Example SMILES structures:
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
CC1(C)CC(O)CC(C)(C)N1[O]
CC1(C)CC(=O)CC(C)(C)N1[O]
COC1CC(C)(C)N([O])C(C)(C)C1
CC1(C)CC(CC(C)(C)N1[O])C(O)=O
CC1(C)CC(N)CC(C)(C)N1[O]
CC(=O)NC1CC(C)(C)N([O])C(C)(C)C1
CC1(C)CC(CC(C)(C)N1[O])NC(=O)CI
CC1(C)CC(CC(C)(C)N1[O])N1C(=O)C=CC1=O
CC1(C)CC(CC(C)(C)N1[O])OC(=O)C1=CC=CC=C1
CC(=C)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1
CC(C)(C)N([O])C(C)(C)C
CC1(C)COCN1[O]
N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(O)=O)CC
N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(OC)=O)CC
N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(O)=O
N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(OC)=O
N([O])(S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+]
CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1[O]
N1([O])C(CCC1(C)C)(C)C
N1([O])C(C(CC1(C)C)C#N)(C)C
N1([O])C(C(CC1(C)C)C(=O)O)(C)C
N1([O])C(C(CC1(C)C)CN)(C)C
N1([O])C(C(CC1(C)C)NC(CI)=O)(C)C
N1([O])C(C(CC1(C)C)C(=O)N)(C)C
N1([O])C(C(CC1(C)C)N2C(C=CC2=O)=O)(C)C
N1([O])C(C(CC1(C)C)NC(CNC(CBr)=O)=O)(C)C
CC1(C)CCCC(C)(C)N1[O]
CC1(C)CC(N)(CC(C)(C)N1[O])C(O)=O
CC1(C)CC(CC(C)(C)N1[O])Nc1cc(NCCN)c(cc1[N+]([O-])=O)[N+]([O-])=O
CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC
D-hexose (CHEBI:4194)
Definition: A hexose that has D-configuration at position 5.
Example SMILES structures:
[13C]([13C@@H]([13C@H]([13C@@H]([13C@@H]([13CH2]O)O)O)O)O)(=O)[H]
O1[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H]1O)CO
C1([C@@H]([C@H]([C@@](O1)([C@@H](CO)O)[H])O)O)O
O1[C@@]([C@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[H]
O1[C@@H]([C@H](O)[C@@H](O)C1O)[C@H](O)CO
O1[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO
O1[C@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO
O1[C@H]([C@@H](O)[C@H](O)C1O)[C@H](O)CO
O1[C@@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO
O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CO
O1[C@H]([C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO
O1[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1O)CO
O1[C@H]([C@H](O)[C@H](O)C1O)[C@H](O)CO
O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)C1O)CO
O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
O1[C@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO
O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
O1[C@H]([C@@H](O)[C@@H](O)C1O)[C@H](O)CO
O1[C@@H]([C@@H](O)[C@H](O)C1O)[C@H](O)CO
O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
O1[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CO
C1([C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)O
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O
[C@H]1(O)C(O)O[C@H](C=O)[C@H]([C@@H]1O)O
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O
OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
[H][C@]1(O[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O
OC[C@H]1OC(O)[C@H](OP(O)(=O)O[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
O1[C@@H]([C@@H](O)[C@H](O)[13C@@H](O)[13C@H]1O)CO
mineral (CHEBI:46662)
Definition: In general, a mineral is a chemical substance that is normally crystalline formed and has been formed as a result of geological processes. The term also includes metamict substances (naturally occurring, formerly crystalline substances whose crystallinity has been destroyed by ionising radiation) and can include naturally occurring amorphous substances that have never been crystalline ('mineraloids') such as georgite and calciouranoite as well as substances formed by the action of geological processes on bigenic compounds ('biogenic minerals').
Example SMILES structures:
O1B(O[B-]2(OB(O[B-]1(O[H])O2)O[H])O[H])O[H].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O
[Fe+3].[O-]P([O-])(=O)[O-]
[O-]S([O-])(=O)=O.[Ba+2]
F[Sn]F
[OH-].[OH-].[OH-].[OH-].O=[Si]([O-])O[Si](=O)[O-].[Al+3].[Al+3]
[Al](O[Si](O[Si](O[Al]=O)=O)=O)=O.O.O
[Ni]=S=[Ni]=S=[Ni]
P(=O)([O-])([O-])[O-].[Mg+2].[NH4+].O.O.O.O.O.O
[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
[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2
[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2
[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
[S--].[Fe+3].[As-]
[Mg++].CCC([O-])=O.CCC([O-])=O
[S--].[S--].[Fe++].[Cu++]
[Fe++].[O-]C([O-])=O
[S--].[S--].[S--].[S--].[Fe++].[Fe+3].[Fe+3]
O.O.Cl[Cu]Cl
[Fe++].[S-][S-]
[Cl-].[Cl-].[Ca+2].O.O.O.O.O.O
Cl[Cu]Cl.O.O.O.O.O
[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O
[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
carbonate ester (CHEBI:46722)
Definition: Any carbonate that is carbonic acid in which the hydrogens have been replaced by organyl groups.
Example SMILES structures:
CC/C=C\CCOC(OC)=O
C=1(C=CC(=CC1)[N+]([O-])=O)COC(OC)=O
CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)OC(=O)O)[H])[H])[H])[H])[H])[H]
C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O
C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O
C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2OC(OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O
CCOC(=O)OC1=C(C(=O)N(C)C11CCN(CC1)OC)C1=C(C)C=C(Cl)C=C1C
O(CC)C(OCC)=O
O1CCOC1=O
ClC1OC(OC1Cl)=O
CCCCOC(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl
O=C1OC(=O)C=CO1
O=C1O[C@H]2C=C(C)[C@H]([C@@H]([C@H]2O1)O)O
O=C1O[C@@H]2C(=C[C@@H]([C@H]([C@@H]2O1)O)O)C
O=C1O[C@@H]2C=C(C#CC(=C)C)[C@@H]([C@H]([C@@H]2O1)O)O
O=C1O[C@H]2C(=C(CO)[C@@H]([C@@H]([C@H]2O1)O)O)/C=C/CCCCC
O=C1O[C@@H]2C(=C(/C=C/CCCCC)[C@H]([C@@H]([C@@H]2O1)O)O)CO
O=C1O[C@H]2C(=C(CO)[C@H]([C@@H]([C@H]2O1)O)O)/C=C/CCCCC
O=C1O[C@@H]2C(=C(CO)[C@H]([C@H]([C@@H]2O1)O)O)/C=C/C
O=C1O[C@H]2[C@@](O)(C#CC(=C)C)[C@@H](O)CC[C@H]2O1
O=C1O[C@@H]2C=C[C@@H]([C@]([C@@H]2O1)(O)C#CC(=C)C)O
O(CCC(C)=C)C(OCC)=O
O(C(C)C(O)=O)C(O)=O
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C
CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)Nc1ccccn1
[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)OCC)C(=O)OCCl
O=C(Oc1ccccc1)Oc1ccccc1
COC(=O)OC
[H]C1(COC(O)=O)c2ccccc2-c2ccccc12
CCOC(O)=O
CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1
C1(=C(C=CC(=C1)C)C)C=2C(NC3(C2OC(OCC)=O)CCC(CC3)OC)=O
[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)O\C=C\[C@H](C)C(=O)[C@@H](C)C\C=C\[C@H]1C=C(C)[C@H]2C