MonarchInit/C3PO huggingface dataset:
octadecadienoic acid (CHEBI:25627)
Definition: Any straight-chain, C18 polyunsaturated fatty acid having two C=C double bonds.
Example SMILES structures:
C(/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])CCCCCCC(O)=O
C(O)(=O)CCCCCCC/C=C\C/C=C\CCCCCF
C(O)(=O)CCCC/C=C/C/C=C/CCCCCCCC
OC(CCCCC)/C=C/C(=O)CCCCCCCCC(O)=O
O(C(CCCCCCC(O)=O)/C=C/C=C/C(O)CCCCC)C
OC(=O)CCCCCCCCCC/C=C\C/C=C\CC
OC(=O)CCCCCCCCCCC/C=C/CCC=C
OC(=O)CCC/C=C\CC/C=C\CCCCCCCC
OC(CCCCCCC(O)=O)/C=C/C=C/C(O)CCCCC
O[C@H](CCCCCCC(O)=O)/C=C\[C@@H](O)/C=C\CCCCC
OC(CCCCCCCC(O)=O)/C=C/C=C/C(O)CCCC
OC(CCCCC)C(O)C/C=C\C/C=C\CCCCC(O)=O
OC(CCCCC(O)=O)C(O)C/C=C\C/C=C\CCCCC
OC(C(O)C/C=C\CCCCC(O)=O)C/C=C\CCCCC
O[C@H](C/C=C\CCCCC)\C=C\CCCCCCC(O)=O
O[C@@H](C/C=C\CCCCCCCC(O)=O)CC/C=C\CC
OC(CCCCC(O)=O)CC/C=C\C/C=C\CCCCC
O[C@@H](CCCCCCC(O)=O)/C=C\C/C=C\CCCCC
OC(CCCCC)\C=C\C=C\CCCCCCCC(O)=O
O[C@H](CCC)C/C=C\C/C=C\CCCCCCCC(O)=O
O(O)C(CCCCC)\C=C\C=C\CCCCCCCC(O)=O
O(O)C(CCCCCCCC(O)=O)/C=C/C=C/CCCCC
OC(CCCCCCCC(O)=O)/C=C/C(O)C(O)C/C=C/CC
OC(=O)CCCCCCC/C=C/CCCC/C=C/CC
CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
O=C(CCCCCC)C=CC=CC(=O)CCCCCC(O)=O
OC(C=CCCCCCCCCCCCCC)=C(O)C(O)=O
O(O)C(CCCCCCCC(O)=O)/C=C/C=C\CCCCC
OC(C(O)CC)CC=CCC=CCCCCCCCC(O)=O
OC(CCCCCCCC(O)=O)C=CC(O)C(O)CC=CCC
O=C(CCCCCCCC(O)=O)C=CC=CCCCCC
OC(CCCCCCCC(O)=O)/C=C/C(=O)CC/C=C\CC
OC(=O)CCCCCCCC/C=C\C/C=C\CCCC
O[C@@H](CCCCCCCC(O)=O)[C@H](O)[C@H](O)/C=C\C/C=C\CC
OC(CCCCCCCC(O)=O)C(O)/C=C/C(O)C/C=C\CC
O[C@@H](CCCCCCCC(O)=O)/C=C/[C@H](O)[C@@H](O)C/C=C\CC
O[C@@H](CCCCCCCC(O)=O)/C=C/[C@@H](O)[C@@H](O)C/C=C\CC
OC(=O)CCCCCCCC/C=C/CC/C=C/CCC
OC(=O)CCCCCCCC/C=C\CC/C=C\CCC
OC(=O)CCCCCCCCCCCCC=CCC=C
OC(=O)CCCCCCC/C=C/C=C(/[N+]([O-])=O)\CCCCCC
OC(=O)CCCCCCCCCC/C=C/CC/C=C/C
OC(=O)CCCCCCC\C=C/C=C\CCCCCC
O[C@@H](CCCCCCCC(O)=O)\C=C\C=C\CCCCC
OC(CCCCCC)/C=C/C=C/CCCCCCC(O)=O
CCCCCCCCC\C=C/C\C=C/CCCC(O)=O
C(CC=C=CCCCC(O)=O)CCCCCCCCC
CCCCCC\C=C\C=C/CCCCCCCC(O)=O
CCCCC\C=C/C\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O
[H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC
[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC
C(CC=[C@]=C([H])CCCC(O)=O)CCCCCCCCC
C(CC=[C@@]=C([H])CCCC(O)=O)CCCCCCCCC
CCCCC\C=C/C=C/CCCCCCCCC(O)=O
CCCCC\C=C/C=C/C(O)CCCCCCCC(O)=O
CCCCC\C=C\C\C=C\CCCCCCCC(O)=O
CCCCC\C=C/C=C/[C@H](O)CCCCCCCC(O)=O
CCCCCCCC\C=C/C\C=C/CCCCC(O)=O
CCCCC\C=C/C=C\CCCCCCCCC(O)=O
CCCCC\C=C\C\C=C/CCCCCCCC(O)=O
CC/C=C\C/C=C\CC(C(CCCCCCCC(O)=O)O)O
OC(=O)CCCCCCC\C=C\C=C\CCCCCC
CCCCCC=CCC=CCCCCCCCC(=O)O
CCCCC[C@@H](C=CC=CCCCCCCCC(=O)O)O
octadecatrienoic acid (CHEBI:25633)
Definition: Any trienoic fatty acid having eighteen carbons.
Example SMILES structures:
CCCC\C=C\C=C\C=C/CCCCCCCC(O)=O
OC(CCCCCCCC(O)=O)/C=C/C=C/C=C/C(=O)CC
C(CCCCCC(=O)O)C/C=C/CC(/C=C(/C=C/CCO)\O)=O
OC(=O)CCCCCCCC/C=C/C=C/C/C=C/CC
OC(=O)CCCCCCC/C=C/C/C=C/C=C/CCC
OC(=O)CCCCCCC/C=C/C/C=C\C/C=C\CC
OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
O[C@@H](CCCCCC(O)=O)[C@@H](O)/C=C\C/C=C\C/C=C\CC
O[C@@H](CCCCC)/C=C/C=C\C/C=C\CCCCC(O)=O
OC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(O)=O
O(O)C(CCCCC)/C=C/C=C\C/C=C\CCCCC(O)=O
O(O)[C@H](CCCCCC/C=C\C/C=C(/O)\C/C=C\CC)C(O)=O
O(O)C(CCCCCCCC(O)=O)/C=C/C=C/C/C=C\CC
O=C(CCCCCCCC(O)=O)/C=C/C=C/C=C/C(O)CC
OC(=O)CC\C=C\CC/C=C/CC/C=C\C/C=C\CC
OC(CCC/C=C\C/C=C\C/C=C\CCCCC(O)=O)C
O[C@@H]([C@H](O)/C=C\C=C\CCCCC(O)=O)/C=C\CCCCC
OC(=O)CCCCCCC/C=C\CC(=O)/C=C(\O)/C=C/CCO
OC(=O)CCCCCCC/C=C/C=C/C=C\CCCC
OC(=O)CCC/C=C/CC/C=C/C\C=C\CCCCC
OC(=O)CCCC/C=C/CC/C=C/CC/C=C/CCC
OC(=O)C\C=C\CCCC/C=C\C/C=C\CCCCC
OC(=O)CCCCCC/C=C/C=C/C=C/CCCCC
OC(=O)CCCCCC\C=C/C=C/C=C\CCCCC
OC(=O)CCCCCCCC/C=C/C=C/C=C/CCC
OC(=O)\C=C\CCCCC/C=C\C/C=C\CCCCC
OC(=O)CCCCCCC/C=C\C/C=C/C/C=C/CC
OC(=O)CCC/C=C\CC/C=C\C\C=C\CCCCC
OC(=O)CCC/C=C/C\C=C\C\C=C\CCCCCC
OC(=O)CCCCCCC/C=C/C/C=C/C/C=C\CC
OC(=O)CCCCCCC\C=C\C=C/C=C\CCCC
OC(=O)CCCCC/C=C\C=C/C/C=C\CCCCC
OC(=O)CCCCC/C=C/C=C\C/C=C\CCCCC
OC(=O)CCCCCCC/C=C/C/C=C\C/C=C/CC
OC(=O)CCCCCCC/C=C\C/C=C\C/C=C/CC
OC(=O)CCCCCCC/C=C\C/C=C/C/C=C\CC
O[C@H](C/C=C\CCCCC)/C=C/C=C/CCC(=O)CC(O)=O
OC(=O)CCCCCCC/C=C/C=C/C(OO)C/C=C\CC
OC(=O)CCCCCCC/C=C\CC(=O)/C=C(\O)/C=C\CCO
OC(=O)CCCCCCC/C=C\C=C\C=C\CCCCO
OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCO
OC(CCCCCC/C=C/C/C=C\C/C=C\CC)C(O)=O
OC(=O)CCCCCCC/C=C\C/C=C\C=C\C(O)CC
OC(=O)CCCCCCC\C=C/C=C/C(=O)C/C=C\CC
O=C1N(C(=O)C=2N=CN=NC2N1C)C
OC(CCC1(CC)C(=O)NC(=O)NC1=O)(C)C
CC\C=C/C\C=C/C\C=C/[C@H](O)[C@H](O)CCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O
[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC
CCCC\C=C\C=C/C=C/CCCCCCCC(O)=O
CCCC\C=C\C=C\C=C\CCCCCCCC(O)=O
[H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC
[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC
[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O
CCC\C=C/C\C=C\C=C/CCCCCCCC(O)=O
C(CC=C=CCCCC(O)=O)CCCCCC\C=C\C
C(CC=[C@]=C([H])CCCC(O)=O)CCCCCC\C=C\C
C(CC=[C@]=C(CCCC(O)=O)[H])CCCCCC\C=C\C
CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O
CC\C=C/CC\C=C\C=C/CCCCCCCC(O)=O
CC(O)\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
CCCCC\C=C/C\C=C/CC\C=C/CCCC(O)=O
CCCCC\C=C/C=C/C=C/CCCCCCC(O)=O
CCCC\C=C/C=C/C=C\CCCCCCCC(O)=O
CC/C=C\CC\C=C\C=C(/CCCCCCCC(O)=O)\O
CC/C=C/C/C=C/C=C/C(CCCCCCCC(=O)O)O
omega-3 fatty acid (CHEBI:25681)
Definition: A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the omega-3 position, i.e., the third bond from the methyl end of the fatty acid.
Example SMILES structures:
O(C(=O)\C(=C(\C(=C(\C(=C(\C(=C(\C(C(C(C(C(C(C(C(C(C(C([H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])/[H])\[H])/[H])\[H])/[H])\[H])/[H])\[H])[H]
CC\C=C/C\C=C/C\C=C/CCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O
C(CCC(O)=O)CCCCCC/C=C\C/C=C\C/C=C\CC
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(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
CC\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
organochlorine insecticide (CHEBI:25705)
Definition: Any organochlorine pesticide that has been used as an insecticide.
Example SMILES structures:
N12C(=[N+](C([C-](C1=O)C3=CC(=CC(=C3)Cl)Cl)=O)CC=4SC(=NC4)Cl)C(=CC=C2)C
C1=CC(C=2NC(=C(C2C#N)Br)C(F)(F)F)=CC=C1Cl
Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
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
ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(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
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
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
CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1
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
FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
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
[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
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
organomercury compound (CHEBI:25706)
Definition: A compound containing at least one carbon-mercury bond.
Example SMILES structures:
CC[Hg]Cl
[O-]C(=O)c1ccc([Hg])cc1
CC(=O)O[Hg]c1ccccc1
OC(=O)c1ccc([Hg]Cl)cc1
OC(=O)c1ccc([Hg])cc1
C[Hg]
C[Hg]C
[Hg+]c1ccccc1
CC[Hg+]
OS(=O)(=O)c1ccc([Hg]Cl)cc1
[O-]S(=O)(=O)c1ccc([Hg]Cl)cc1
CC[Hg]Sc1ccccc1C(O)=O
CC[Hg]Sc1ccccc1C([O-])=O
CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O
[Hg](C#[N+][O-])C#[N+][O-]
Nc1ccc(cc1[Hg])S(N)(=O)=O
O[Hg]c1ccc(cc1)C(O)=O
C[Hg+]
[Hg]c1ccccc1
OS(=O)(=O)c1ccc([Hg])cc1
COC(CNC(N)=O)C[Hg]Cl
COC(C)C[197Hg]Cl
COC(CNC(N)=O)C[203Hg]Cl
[H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O
C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)O)[Hg]O)C4=CC=CC=C4C(O)=O)=O)Br
[Na+].CC[Hg]Sc1ccccc1C([O-])=O
organometallic compound (CHEBI:25707)
Definition: A compound having bonds between one or more metal atoms and one or more carbon atoms of an organyl group.
Example SMILES structures:
CC[Hg]Cl
[O-]C(=O)c1ccc([Hg])cc1
[H][Sn]([H])(CCCC)CC(O)CC
[H][Sn](CCCC)(CCCC)CC(O)CC
[H][Sn]([H])([H])CC(O)CC
C[Cd]C
[H][Sn]([H])([H])CCCC
[S-]C(=S)N(C)C.[Na+]
[H][Sn]([H])(CCCC)CCCC
[H][Sn]([H])(c1ccccc1)c1ccccc1
[H][Sn](CCCC)(CCCC)CCCC
c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1
CC(=O)O[Hg]c1ccccc1
OC(=O)c1ccc([Hg]Cl)cc1
OC(=O)c1ccc([Hg])cc1
C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)n1cncn1
CC[Pb](CC)(CC)CC
C[Pb](C)(C)C
c1ccc(cc1)[Pb](c1ccccc1)(c1ccccc1)c1ccccc1
C[Sn](C)(C)C
c1ccc(cc1)[Sn-](c1ccccc1)c1ccccc1
O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
[H][Sn](c1ccccc1)(c1ccccc1)c1ccccc1
[H][Sn]([H])(C)C
C[Sn]C
N#C[Cr-3](C#N)(C#N)(C#N)(C#N)C#N
C12C3C4C5C1[Cr]23451234C5C1C2C3C45
C[Hg]
C[Hg]C
[Hg+]c1ccccc1
[O]#C[Cr-4](C#[O])(C#[O])C#[O]
[O]#C[Cr](C#[O])(C#[O])C#[O]
[O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
[O]#C[Cr--](C#[O])(C#[O])(C#[O])C#[O]
CC[Hg+]
OS(=O)(=O)c1ccc([Hg]Cl)cc1
[O-]S(=O)(=O)c1ccc([Hg]Cl)cc1
CC[Hg]Sc1ccccc1C(O)=O
CC[Hg]Sc1ccccc1C([O-])=O
CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O
Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
[Hg](C#[N+][O-])C#[N+][O-]
CC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)O[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1)c1ccccc1
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1
Nc1ccc(cc1[Hg])S(N)(=O)=O
O[Hg]c1ccc(cc1)C(O)=O
C[Hg+]
[Hg]c1ccccc1
OS(=O)(=O)c1ccc([Hg])cc1
Br[Mg]c1ccccc1
CC[Mg]Cl
[Li]CC
[Li]CCCC
[Li]c1ccccc1
[Li]C1c2ccccc2-c2ccccc12
[Li]C=C
[Li]C#CC
[Li]C#C
[Li]C(F)=C(F)F
[H]C([H])=C([Li])F
[Li]C(C)=C
[Li]C
Cl[Mg]c1ccccc1
C[Mg]Cl
CC[Zn]CC
C[Zn]C
CN(C)c1ccc2c3c(C4=[N](c5ccccc5S4)[Ir]3345[Cl][Ir]678([Cl]3)c3c(C9=[N]6c6ccccc6S9)c(=O)oc6cc(ccc36)N(C)C)c(=O)oc2c1.CN(C)c1ccc2c4c(C3=[N]5c4ccccc4S3)c(=O)oc2c1.CN(C)c1ccc2c7c(C3=[N]8c4ccccc4S3)c(=O)oc2c1
[Zn](c1ccccc1)c1ccccc1
C[Zn]1234C5C1C2C3C45
CC(C)[P-](C(C)C)(C(C)C)[Rh++](Cl)(=C(c1ccccc1)c1ccccc1)[P-](C(C)C)(C(C)C)C(C)C
CN1CCN(C)C1=[Rh]1234(C#[O])C5C1C2C3C45
C[Rh++](I)(I)([P-](c1ccccc1)(c1ccccc1)c1ccccc1)[P-](c1ccccc1)(c1ccccc1)c1ccccc1
CCN(CC)c1ccc2c([Ir](O\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5n4C)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4n3C)c(=O)oc2c1
CCN(CC)c1ccc2c([Ir](O\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5s4)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4s3)c(=O)oc2c1
[Na+].C#[C-]
[Na+].[Na+].[C-]#[C-]
COC(CNC(N)=O)C[Hg]Cl
COC(C)C[197Hg]Cl
COC(CNC(N)=O)C[203Hg]Cl
[Li]C(=C)OCC
[H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O
[H][Sn](C)(C)C
CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)O)[Hg]O)C4=CC=CC=C4C(O)=O)=O)Br
[Na+].CC[Hg]Sc1ccccc1C([O-])=O
organoselenium compound (CHEBI:25712)
Definition: An organoselenium compound is a compound containing at least one carbon-selenium bond.
Example SMILES structures:
C(CC[Se+](C)C)(C(O)=O)N
[C@@H](CC[Se+](C)C)(C(O)=O)N
[Se]([Se]CCN)CCN
C[Se][Se]C
[Se-][C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
[Se-][C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO
[Se-][C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C
NC(CC[Se]CC(N)C(O)=O)C(O)=O
[Se](CCC(C(O)=O)N)[Se]CCC(C(O)=O)N
C[Se]CCC(N)C(O)=O
N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O
C[Se]C[C@H](N)C(O)=O
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
N[C@@H](C[Se](O)=O)C(O)=O
[C@H](CC[Se+](C)C)(C(O)=O)N
NC(C[Se][Se]CC(N)C(O)=O)C(O)=O
C([C@H](CC[Se]C)N)(O)=O
C[Se]CC[C@@H](N)C(O)=O
c1cc[se]c1
C[Se]C
C[Se]C[C@@H](N)C(O)=O
CC(C)c1cccc(C(C)C)c1N=[U]123456789([Se]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C
C[SeH]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
C[Se](O)=O
N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
C[Se]O
O=c1n([se]c2ccccc12)-c1ccccc1
C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H](N)C(O)=O)n1)C([O-])=O
Cn1cnc(N)c1C(N)=[Se]
CCCC[Se]C(=O)CCCC
C[Se]CC(N)C(O)=O
N[C@@H](CC[SeH])C(O)=O
organosilicon compound (CHEBI:25713)
Definition: An organosilicon compound is a compound containing at least one carbon-silicon bond.
Example SMILES structures:
CC1CCC(=C1)O[Si](C)(C)C
[Si](O)(O[Si](O[Si](O[Si](O)(C)C)(C)C)(C)C)(C)C
[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)(C)C
[Si](CCCCCCCC)(OCC)(OCC)OCC
C[Si](C(C(C(S(O)(=O)=O)([2H])[2H])([2H])[2H])([2H])[2H])(C)C
[Si](O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)OC(C)C)(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
[Si](O[Si](C)(C)C)(O[Si](C)(C)C)(O[Si](C)(C)C)C
C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C
[Si](C(O)C#C)(C)(C)C
N[SiH3]
C[Si](C[C@@H](C(O)=O)N)(C)C
CCCCCCCCC(=O)O[Si](C)(C)C
S(C[Si]12OCCN(CCO1)CCO2)CC(C)C
[Si](OC(C(O[Si](C)(C)C)C)CO[Si](C)(C)C)(C)(C)C
[SiH3]C1=CC=CC=C1
[Si](OCC=C(C)C)(C(C)C)(C)C
[Si](OC(=O)CCCCCCCCCCC)(C)(C)C
[Si](CC)(CC)(CC)[H]
[Si](OCCCCCC)(C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
S(C[Si]([Si]([Si]([Si]([Si](CSC)(C)C)(C)C)(C)C)(C)C)(C)C)C
[Si](C)(C)(C)C#CC#CC#CCCCCCCCCCCCC
ClCCC/C=C\[Si](CC)(CC)CC
[Si](OC[C@@H](CCO)C)(C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
[Si](C1C=CCC=C1)(C2C=CCC=C2)(C3C=CCC=C3)CCCCCCCC
S(C[Si]([Si]([Si]([Si](CSC)(C)C)(C)C)(C)C)(C)C)C
[Si](OCCCCCCO)(C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
[Si]1(O[Si](O[Si](O1)(C)C)(C)C)(C)C
Cl[Si](Cl)(Cl)CCl
[Si]1(O[Si](O[Si](O1)(C2=CC=CC=C2)C)(C3=CC=CC=C3)C)(C4=CC=CC=C4)C
[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C
[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C
CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(C)(C)C
[2H]C([2H])([2H])[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
C[Si](C)(O)O
[H]C(=O)[Si](C)(O)O
[H]C(=O)[Si](O)(O)O
C[Si](O)(O)CO
OC[Si](O)(O)O
C[Si](O)(O)O
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
[C-]#[Si+]
C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc1ccccc1
C[Si](C)(O[Si](C)(C)c1ccccc1)c1ccccc1
CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1
C[Si](C)(C)c1ccc(O)cc1
CC[Si](C)(C)C
C[N@@+]1([O-])CC[C@@H](CC1)[Si](C)(C)c1ccccc1
CC(C)O[Si](C)(C)C
C[Si](C)(C)OCc1ccccc1
C[Si](C)(C)Oc1nc(O[Si](C)(C)C)c2n(cnc2n1)[Si](C)(C)C
C[Si](C)(C)O[Si](C)(C)C
C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
COCCO[Si](CCCl)(OCCOC)OCCOC
Cc1sc(c(C(=O)NCC=C)c1C)[Si](C)(C)C
C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1
C[Si](C)(C)C[C@](O)(Cn1cncn1)c1ccc(F)cc1
C[Si](C)(C)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
CCCCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C
C[Si](C)(C)n1ccnc1
CN(C(=O)C(F)(F)F)[Si](C)(C)C
C[Si](C)(C)O\C(=N\[Si](C)(C)C)C(F)(F)F
C[Si](C)(C)N[Si](C)(C)C
C[Si](C)(C)Cl
CCN(CC)[Si](C)(C)C
CC(C)(C)[Si](C)(C)Cl
C[Si](C)(C)C
C[Si](CCCS(O)(=O)=O)(C)C
C[Si](C)(C)CCC(O)=O
[Si](N([Si](C)(C)C)C=1N(C(O[Si](C)(C)C)=CN1)C)(C)(C)C
S1SC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1
[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C
[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C
COCCOCCOCCOCCO[Si](C)(C)C
[Si](OC=1C=C(C(O[Si](C)(C)C)=O)C=CC1OC)(C)(C)C
[Si](O[Si](O[Si](C)(C)C)(C)C)(C)(C)C
hexadecanoate ester (CHEBI:25835)
Definition: A fatty acid ester obtained by condensation of the carboxy group of palmitic acid with a hydroxy group of an alcohol or phenol.
Example SMILES structures:
C(CCCCCCCCCC)CCCCC(OC(C)(C)C)=O
C(CCCCCCCCCC)CCCCC(OCCCC)=O
C(CCCCCCCCCC)CCCCC(OCCO)=O
C=1(\C=C\C(=C\C=C\C(\C)=C/COC(CCCCCCCCCCCCCCC)=O)\C)C(C)(C)CCCC1C
C1CCC(=C(\C=C\C(=C/C=C/C(=C/COC(CCCCCCCCCCCCCCC)=O)/C)\C)C1(C)C)C
CCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCC
[H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O
CCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCC(=O)OCC(O)CCCCCCCCCCCCCC
CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCC(=O)OCCCCCCCC
CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC
CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC
CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCC(=O)OCC
CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O
[C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
C([C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)O
pentahydroxyflavone (CHEBI:25883)
Definition: A hydroxyflavone substituted by five hydroxy groups.
Example SMILES structures:
C=12C=C(C=C(C1C(C(=C(O2)C=3C=C(C(=C(C3)O)O)O)O)=O)O)OC
C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C=C5)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
Oc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(O)cc2o1
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C=C2O
COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O
C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O
COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Oc1cc(O)c2c(c1)oc(cc2=O)-c1cc(O)c(O)c(O)c1
OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(O)c2o1
Oc1cc(O)c2c(c1)oc(cc2=O)-c1cc(O)c(O)cc1O
CC(C)=CCC\C(C)=C\Cc1c(O)c(O)c(CC=C(C)C)cc1-c1oc2cc(O)cc(O)c2c(=O)c1O
CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1O
O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
OC[C@H]1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O
C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O
COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O
O[C@H]1[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
O[C@H]1[C@H](Oc2cc(O)cc3oc(-c4cc(O)c(O)c(O)c4)c(O)c(=O)c23)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(-c2cc(O)c(O)c(O)c2)c(O)c3=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2cc(O)c(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
OC[C@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@H](Oc2cc(cc(O)c2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@H](Oc2c(O)cc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O
Oc1ccc2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
phenylethanolamines (CHEBI:25990)
Definition: An ethanolamine compound having a phenyl (substituted or unsubstituted) group on the carbon bearing the hydroxy substituent.
Example SMILES structures:
C1(=CC=C(C=C1)OC)C(CNC(C)CCC=2C=CC(=CC2)[N+]([O-])=O)O
CN[C@@H](C)[C@H](O)c1ccccc1
NCC(O)c1ccccc1
CNCC(O)c1ccccc1
NCC(O)c1ccc(O)cc1
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1
NC[C@H](O)c1ccc(O)cc1
NC[C@@H](O)c1ccc(O)cc1
CN[C@@H](C)[C@@H](O)c1ccccc1
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C
C1=CC=CC(=C1)C(C2CCCCC2)(CN3CC[N+](CC3)(C)C)O.S(OC)(=O)(=O)[O-]
Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C
Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C
Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C
CC(C)NC[C@H](O)c1ccc(O)c(O)c1
[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1
[H]C(=O)Nc1cc(ccc1O)C(O)CNC(C)Cc1ccc(OC)cc1
CC(C)NCC(O)c1cc(O)cc(O)c1
C[C@H](N)[C@H](O)c1cccc(O)c1
CNC[C@H](O)c1cccc(O)c1
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
CC(C)(C)NCC(O)c1cc(O)cc(O)c1
phenylhydrazines (CHEBI:25996)
Definition: Any member of the class of  hydrazines carrying a phenyl substituent.
Example SMILES structures:
CC(=O)C(=NNC1=CC(=CC=C1)Cl)N2CCOCC2
CC1=CC=CC=C1NN=C(C(=O)C)N2CCOCC2
C1=CC=C(C=C1)CN(C2=CC=CC=C2)NC(=S)NC3=CC=CC=C3F
C1=CC=C(C=C1)NN=C2C(=NN(C2=N)C3=CC=CC=C3)N
C1=CC=C(C=C1)NN=CC(=NNC2=CC=CC=C2)[C@H]([C@@H](CO)O)O
C1=CC=C(C=C1)NN=C(C=O)C(=O)C2=CC=C(C=C2)Cl
CC1(CC(=O)C(=NNC2=CC=C(C=C2)Cl)CO1)C
CC1=CC(=C(C=C1)C)NNC(=S)N
CC1=CC=CC=C1NNC(=S)N
CC1=CC(=CC=C1)NNC(=O)C2CCC2
CC1=CC=C(C=C1)NN=C(C=O)C(=O)C2=CC=NC=C2
C1CCCN(CC1)C(=N)C(=NNC2=CC=CC=C2)C#N
CC1=C(C=C(C=C1)NNC(=O)C2=CC=NO2)Cl
C1=CC(=CC=C1NN=C2C(=NN=C2N)N)F
CCCCCC(CCCCC)(C(=O)NNC1=CC=CC=C1)O
C1=CC=C(C=C1)C(=O)C(=NNC2=CC=C(C=C2)Cl)C#N
CC1=CC=C(C=C1)NN=C2COC(CC2=O)(C)C
C1CCCN(CC1)C(=N)C(=NNC2=CC(=CC=C2)F)C#N
C1=CC=C(C=C1)N2C(=N)C(=NNC3=CC=CC=C3F)C(=N2)N
C1=CC(=CC=C1NN=C(C#N)C(=S)N)Cl
C1COCCN1C2=CC=C(S2)C=NN(C3=CC=CC=C3)C4=CC=CC=C4
C1=CC=C(C=C1)NNC=C2C=CC=CC2=O
CC1=C(C=CC(=C1)Cl)NNC(=S)N
CCN(CC)C(=N)C(=NNC1=CC=CC=C1)C#N
CC1=NC(=NNC2=CC=CC=C2)N=C1N=NC3=CC=CC=C3
CC1=CC2=NC=C(C(=O)N=C2C=C1)NNC3=CC=CC=C3
C1=CC(=CC=C1NN=C2C(=NN=C2N)N)Cl
CC1=CC=CC=C1NN=C2CCCNC2=O
CCOC(=O)C1=C(C(=NNC2=CC=CC=C2C)N=C1C)C
COC(=O)NN=CC1=CC(=NNC2=CC=CC=C2Cl)C=CC1=O
CCNC(=S)NNC1=CC=CC=C1
CCN(CC)C1=CC(=O)C(=CNN(C2=CC=CC=C2)C3=CC=CC=C3)C=C1
CN(C1=CC=CC=C1)N=CC2=CC(=C(C=C2OC)OC)OC
CC1=C(C=CC(=C1)Cl)NNC(=O)C2=C(N=NS2)C
CCOC(=O)C(=NNC1=CC=CC=C1)C2=CSC(=N2)NC3=CC=C(C=C3)C
CC1=CC=C(C=C1)NN=C2CCCNC2=O
C1=CC(=CC(=C1)Cl)NN=CC2=CC=NC=C2
NNc1ccc(CO)cc1
S=C(NNC1=CC=CC=C1)\N=N\C2=CC=CC=C2
O=C\1\C(=N\NC2=CC=CC=C2)\C(=O)C=C/C1=N\NC3=CC=CC=C3
O=C(NNC1=CC=CC=C1)C
O=C(NN(C1=CC=CC=C1)C2=CC=CC=C2)NN
NNc1ccccc1
O=NN(c1ccccc1)c1ccccc1
O=C(NNc1ccccc1)NNc1ccccc1
NNc1ccc(Cl)cc1
NNc1ccc(cc1)[N+]([O-])=O
NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
CC1=NOC(=O)C\1=N/Nc1ccccc1Cl
CN(N=O)c1ccc(cc1)N=O
NC(=O)NNc1ccccc1
CC1=NC(=NNC2=CC=CC=C2)C(=O)C=C1
phosphonic acids (CHEBI:26069)
Definition: HP(=O)(OH)2  (phosphonic acid) and its P-substituted derivatives.
Example SMILES structures:
OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
OCCP(O)(O)=O
CC(O)CP(O)(O)=O
OC(=O)P(O)(O)=O
OC(P(O)(O)=O)P(O)(O)=O
C(CCCCCN)(P(=O)(O)O)(P(=O)(O)O)O
C(NC1CCCCCC1)(P(=O)(O)O)P(=O)(O)O
C(C(P(=O)(O)O)P(=O)(O)O)(CC(O)=O)C(O)=O
P(CNC(=O)C)(O)(=O)O
P([C@H](N)C)(O)(=O)O
P([C@H](NC(=O)C)C)(O)(=O)O
C([C@](CP(=O)(O)O)(C(O)=O)O)C(O)=O
CCP(O)(O)=O
C(N)CCP(=O)(O)O
[C@H](C(=O)O)(N)CCP(=O)(O)O
C(P(=O)(O)O)CN
OC(=O)CP(O)(O)=O
P(O)(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O
OC(=O)[C@H]1CN(C\C=C\P(O)(O)=O)CCN1
[H]C(=O)CP(O)(O)=O
P(O)(O)(=O)C(N)C
P(O)(O)(=O)CCNC(=O)C
P(=O)([O-])([O-])C1OC1C.[Na+].[Na+]
P(=O)(O)([O-])CCCN(O)C=O.[Na+]
P(=O)(O)(O)C[C@H](O)CN(O)C(=O)C
P(=O)(O)(O)[C@H](O)C#N
P(=O)(O)(O)[C@H](O)CNC(=O)C
Nc1ccccc1SCCCCP(O)(O)=O
P(=O)(O)(N(NC(=O)[C@@H](N)CCCN=C(N)N)C)C(O)C(=O)OC
ClCC(P(=O)(O)O)=O
S(CC[C@@H](P(O)(O)=O)N)C
P(O)(O)(=O)CCCCCCCCCCCCCC
N1(C2=C(C(N)=NC=N2)N=C1)CCOCP(O)(=O)O
NCCCC(O)(P(O)(O)=O)P(O)(O)=O
OC(=O)CNCP(O)(O)=O
NC(CP(O)(O)=O)C(O)=O
NCP(O)(O)=O
C[C@@H]1O[C@@H]1P(O)(O)=O
NC1(CC1)P(O)(O)=O
Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1
OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)CP(O)(O)=O
C[C@H](N)P(O)(O)=O
CCCCP(O)(O)=O
OP(O)(=O)CP(O)(O)=O
ON(CCCP(O)(O)=O)C=O
OP(O)=O
CP(O)(O)=O
C[C@H](O)CP(O)(O)=O
OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
CC(O)(P(O)(O)=O)P(O)(O)=O
[C@H]1([C@@H](O1)C)P(=O)(O)O.C(CO)(CO)(CO)N
OP(O)(=O)CCCl
OCP(O)(O)=O
NCC(O)P(O)(O)=O
OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O
OC(=O)CN(CC(O)=O)CP(O)(O)=O
C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O
C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O
CN(C)CCP(O)(O)=O
CNCCP(O)(O)=O
C(P(O)(O)=O)(P(O)(=O)O)(CCN)O
[Na+].[Na+].O.C(P(O)([O-])=O)(P([O-])(=O)O)(CCN)O.O.O.O.O
CC(=O)N(O)CCCP(O)(O)=O
OP(O)(=O)C=O
C[C@H](O)[C@@H](SC[C@H](N)C(O)=O)P(O)(O)=O
C[C@H](O)[C@@H](S)P(O)(O)=O
C[C@H](O)[C@@H](O)P(O)(O)=O
NC(c1ccccc1)P(O)(O)=O
[Na+].C(P(=O)(O)[O-])(P(=O)(O)O)(CC1=CN=CC=C1)O
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-]
CC(OC1=CC=C(C=C1)O)(P(=O)(O)O)P(=O)(O)O
polar amino acid (CHEBI:26167)
Definition: Any amino acid whose side chain is capable of forming one or more hydrogen bonds.
Example SMILES structures:
NC(CS)C(O)=O
N[C@H](CCCNC(N)=N)C(O)=O
N[C@H](CCC(O)=O)C(O)=O
N[C@@H](Cc1c[nH]cn1)C(O)=O
N[C@@H](CCC(O)=O)C(O)=O
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
N[C@H](CS)C(O)=O
C[C@H](O)[C@@H](N)C(O)=O
N[C@@H](CCCNC(N)=N)C(O)=O
N[C@H](CO)C(O)=O
N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
NCCCC[C@@H](N)C(O)=O
C[C@@H](O)[C@H](N)C(O)=O
N[C@@H](CC(O)=O)C(O)=O
O=C(O)[C@H](N)CCC(=O)N
N[C@@H](CO)C(O)=O
CC(CCNC(N)=N)C(N)C(O)=O
N[C@@H](CC(N)=O)C(O)=O
N[C@H](CC(O)=O)C(O)=O
N[C@@H](CS)C(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
NC(CO)C(O)=O
N[C@@H](Cc1ccc(O)cc1)C(O)=O
NCCCC[C@H](N)C(O)=O
N[C@@H](CCC(N)=O)C(O)=O
NC(Cc1ccc(O)cc1)C(O)=O
NC(CCC(O)=O)C(O)=O
OC(=O)[C@](N([2H])[2H])(C(C(CN=C(N)N)([2H])[2H])([2H])[2H])[2H]
O(C(=O)[C@@](N([2H])[2H])(C(C(O[2H])=O)([2H])[2H])[2H])[2H]
OC(=O)[C@@](N)(C(C(C(O)=O)([2H])[2H])([2H])[2H])[2H]
OC(=O)[C@@H](N)CC1=C(C(=C(O)C(=C1[2H])[2H])[2H])[2H]
NC(CC(N)=O)C(O)=O
NC(CC(O)=O)C(O)=O
O=C([O-])[C@@H]([NH3+])[C@@H](CCNC(=[NH2+])N)C
NCCCCC(N)C(O)=O
NC(Cc1c[nH]cn1)C(O)=O
NC(Cc1c[nH]c2ccccc12)C(O)=O
N[C@H](Cc1c[nH]cn1)C(O)=O
OC([C@@H](CC(N)=O)N)=O
NC(CCC(N)=O)C(O)=O
N[C@H](Cc1ccc(O)cc1)C(O)=O
NC(CCCNC(N)=N)C(O)=O
polyprenol (CHEBI:26199)
Definition: Any member of the class of  prenols possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of more than one isoprene units.
Example SMILES structures:
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
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
CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
OCC[C@H](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/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)/C)/C)/C)/C)/C)/C)/C)C
OCC[C@H](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/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)/C)/C)/C)/C)/C)/C)/C)/C)C
OCC[C@H](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/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)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
OCC[C@H](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/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)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C/CO
CC(C)=CCC\C(C)=C\CO
OC\C=C(\CC\C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC\C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C)/C)/C)/C)/C)/C
CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO
OC(CCC(O)C(O)(C)C)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C)C)C)C)C
OC(C(O)CO)(CC/C=C(/CC/C=C(/CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCC=C(C)C)C)C)C)C)C)\C)\C)C
OC(C(O)CO)(CC/C=C(/CC/C=C(/CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCC=C(C)C)C)C)C)C)C)C)\C)\C)C
O1C(CCC1C(O)(C)C)(CCCC(O)(CCCC(O)(CCCC(O)(CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)C)C)C)C
OC(C(O)CC/C(=C/CO)/C)(CC/C=C(/CC/C=C(/CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCC(O)C(O)(C)C)C)C)C)C)\C)\C)C
OC(C(O)CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCC=C(C)C)C)C)C)C)C)C)C)C)C)C)C
OC(CCC=C(C)C)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C)C)C)C)C
OC(CCC=C(C)C)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C
OC(CCC=C(C)C)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCC/C(=C/CC/C(=C/CO)/C)/C)C)C)C)C)C)C
OC(CCC(O)C(O)(C)C)(CCCC(O)(CCCC(O)(CCCC(O)(CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)C)C)C)C
OC(CCC=C(C)C)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCC/C(=C/CC/C(=C/CO)/C)/C)C)C)C)C)C)C)C
[H]C(CO)=C(C)CCC=C(C)C
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO
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\CO
[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C
C(=C\CO)(\CCC=C(C)C)/C
CC(C)=CCC\C(C)=C/CC\C(C)=C\CO
CC(C)=CCC\C(C)=C/CC\C(C)=C/CO
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
C(/C=C(\CC/C=C(\CC/C=C(\CC/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)/C)/C)/C)O
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
propanones (CHEBI:26292)
Definition: A ketone that is propane carrying at least one oxo substituent.
Example SMILES structures:
CC(C)=O
OCC(=O)COP(O)(O)=O
P(OCC(=O)COC(=O)CCCCC)(O)(O)=O
P(OCC(=O)COC(=O)CCCCCCC)(O)(O)=O
P(OCC(=O)COC(=O)CCCCCCCCC)(O)(O)=O
CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O
CC(=O)CN
OCC(O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O
CC(=O)CO
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O
C(=O)(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)O
COCC(=O)CO
C(O)C(COCC)=O
CCCOCC(=O)CO
CC(=O)Cc1ccccc1
CCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCC\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCC\C=C/C\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O
CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(=O)COP(O)(O)=O
[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
amidine (CHEBI:2634)
Definition: Derivatives of oxoacids RnE(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR. In organic chemistry an unspecified amidine is commonly a carboxamidine.
Example SMILES structures:
P(=O)(N=C(N(CC)CC)C)(C)F
P(=O)(N=C(N(CC)CC)C)(OC)F
P(=O)(N=C(N(CC)CC)C)(OCC)F
OC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCN\C=N\C1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O
O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O
N=C(N)C=C
CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C
CC1=N[C@@H](CCN1)C(O)=O
C1CC(C2=NCCN2)c2ccccc2C1
CN(C)\C=N\c1ccc(Cl)cc1C
NC(=N)N1CCc2ccccc2C1
NS(=N)c1ccccc1
N(c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1
NP(=N)(c1ccccc1)c1ccccc1
[H]C(N)=N
CC(N)=N
CN(C)C=Nc1cccc(O)c1
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
NC(=N)c1ccccc1
CC\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\N)=N\CC
NC(N)=N
[H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=N
C(CCCOC1=CC=C(C=C1)C(N)=N)COC2=CC=C(C=C2)C(N)=N
NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1
CC1=N[C@@H]([C@@H](O)CN1)C(O)=O
CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
N[C@@H](CCCCC(N)=N)C(O)=O
NC(=N)N1CC(O)c2ccccc2C1
NC(=N)c1c[nH]c2nc(N)[nH]c(=O)c12
[H][C@]1(CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=NO
CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
[H][C@@]1(COc2ccc(cc2)-c2ccc(cc2)C(N)=N)C[C@@H](CC(O)=O)C(=O)N1
CNC(NCCSCc1csc(CN(C)C)n1)=C[N+]([O-])=O
Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O
NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1
CCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
Fc1ccc(c(\C(NC(=O)Cc2ccccc2)=N\OCC2CC2)c1F)C(F)(F)F
NC(=NO)c1ccccc1
CN=CNc1ccc(C)cc1C
CN1CCCN=C1\C=C\c1cccs1
CON=CNC(=O)c1ccc(cc1C)C1=NOC(C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
CON=CNC(=O)c1ccc(cc1C)C1=NO[C@@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
CON=CNC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
CC(=N)NCC1=CC(CN)=CC=C1
C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N
CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C
quinic acid (CHEBI:26493)
Definition: A cyclitol carboxylic acid.
Example SMILES structures:
C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)O)O)C(O)=O
O(C1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CC(O)(C[C@H]1OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)=O)C(=O)/C=C/C4=CC(O)=C(O)C=C4
C=1C=C(C(=CC1/C=C/C(=O)O[C@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
C1=CC(OC)=C(C=C1/C=C/C(OC2C(CC(CC2O)(O)C(O)=O)O)=O)O
O([C@@H]1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C[C@](O)(C[C@H]1O)C(=O)O)C(=O)/C=C/C3=CC(O)=C(O)C=C3
O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
O(C(=O)/C=C\C1=CC(O)=C(O)C=C1)[C@@]2(C[C@](O)(C[C@]([C@@]2(O)[H])(O)[H])C(O)=O)[H]
C1=CC(=C(C=C1/C=C/C(O[C@@H]2[C@H](O)C[C@](C[C@H]2O)(C(OC)=O)O)=O)O)O
[C@@]1(C(OC)=O)(C[C@H]([C@H](O)[C@@H](C1)O)OC(=O)\C=C\C2=CC(=C(C=C2)O)O)O
O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C\C2=CC(OC)=C(O)C=C2
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O
O([C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O)C(=O)/C=C/C2=CC=C(O)C=C2
O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C\C2=CC(=O)C(=O)C=C2
O(C1CC(O)(CC(O)C1O)C(OCCCC)=O)C(=O)/C=C\C2=CC(O)=C(O)C=C2
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O
O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C\C2=CC(O)=C(O)C=C2
O(C1(CC(OC(=O)/C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1)C(O)=O)C
O(C1(C[C@@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@H](O)C1)C(O)=O)C(=O)/C=C/C3=CC(O)=C(O)C=C3
O([C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O)C(=O)/C=C/C2=CC(OC)=C(O)C=C2
OC1(CC(O)C(O)C(O)C1)C(O)=O
COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O
O([C@@H]1CC(O)(C[C@@H](O)[C@H]1O)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
O(C1[C@H](O)CC(O)(C[C@H]1O)C(O)=O)C(=O)/C=C/C2=CC(OC)=C(O)C=C2
O([C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O)C(O)=O)C(=O)/C=C/C3=CC=C(O)C=C3
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)=O
O(C1C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)CC(O)(C1)C(OC)=O)C(=O)/C=C/C3=CC(O)=C(O)C=C3
O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O
O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
[C@@H]1([C@@H](C[C@@](C(O)=O)(O)C[C@H]1O)OC(/C=C/C=2C=C(C(O)=CC2)O)=O)OC(/C=C/C=3C=C(C(O)=CC3)O)=O
OC1CC(O)(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C1OC(=O)CCc1ccc(O)c(O)c1)C(O)=O
C1=C(C(=C(C=C1/C=C/C(O[C@H]2[C@H](O)C[C@@](C[C@H]2O)(C(O)=O)O)=O)OC)O)OC
COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(OC)c2)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1
COc1cc(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)ccc1O
C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)OC(=O)/C=C/C3=CC(=C(O)C=C3)OC)O)C(O)=O
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
quinolinemonocarboxylic acid (CHEBI:26512)
Definition: Any aromatic carboxylic acid that contains a quinoline moiety that is substituted by one carboxy substituent.
Example SMILES structures:
OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1
OC(=O)c1cc(O)c2cccc(O)c2n1
CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12
C1(C=2C=CC(=CC2N(C=C1C(=O)O)CC)C3=CC=NC=C3)=O
C1(C=2C=CC(=C(C2N(C=C1C(=O)O)C3CC3)OC(F)F)C4=CC5=C(C=C4)[C@H](NC5)C)=O
CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12
C=1(C2=C(C=C(C1F)NC3CCCCC3)N(C=C(C2=O)C(O)=O)CC)N
C=1(C(=CC=2C=CC=CC2N1)C(O)=O)C=3NC([C@@](N3)(C)C(C)C)=O
C=1(C(=CC=2C=CC=CC2N1)C(O)=O)C=3NC([C@](N3)(C)C(C)C)=O
C=1(C(=CC=2C=CC=CC2N1)C(O)=O)C=3NC(C(N3)(C)C(C)C)=O
OC1C=Cc2c(O)cc(nc2C1O)C(O)=O
COC1=CC(=NC2=C(O)C=CC=C12)C(O)=O
OC(=O)c1cc(O)c2ccc(O)c(O)c2n1
CC1=C(C(O)=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F
C12=C(N=CC=C1C(O)=O)C=CC=C2
OC(=O)c1cc(O)c2ccccc2n1
OC(=O)c1ccc2ccccc2n1
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNC(=O)C3)=C(F)C=C2C1=O
OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O
COc1cccc2c(O)cc(nc12)C(O)=O
C1=C(C(=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)CC
OC(=O)c1cc(=O)[nH]c2ccccc12
COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
COc1c(N2CCN[C@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
COc1c(N2CCN[C@@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1
OC(=O)c1cc(O)c2ccc(Cl)cc2n1
COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C
OC(=O)c1c(O)[nH]c2ccccc2c1=O
C1(=CC=C2C(=C1C(=O)O)N=CC(=C2)Cl)Cl
Cc1cnc2c(C(O)=O)c(Cl)ccc2c1
C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1
aldehydic acid (CHEBI:26643)
Definition: A monocarboxylic acid derived from any dicarboxylic acid that has a retained name by the formal reduction of one of the carboxy groups to a formyl group. The resulting structure, also known as a semialdehyde, may be named by replacing the ending '...ic acid' of the retained name of the dicarboxylic acid by the ending '...aldehydic acid'. Aldehydic acids therefore contain one carboxy group and one aldehyde group.
Example SMILES structures:
C(CCCCCCCCCC(=O)[H])CCCCC(O)=O
OC(C[C@H](C([H])=O)O)=O
C(/C(=C/C=C(/C(O)=O)\O)/C)=O
C(CCCCCCCCCCC(=O)O)(=O)[H]
N\C(=C\C=C/C=O)C(O)=O
[H]C(=O)[C@@H](N)CCC(O)=O
[H]C(=O)\C=C(C[C@H](N)C(O)=O)/C=C(/O)C(O)=O
[H]C(=O)CCC(O)=O
CC(=O)N[C@@H](CCC=O)C(O)=O
[H]C(=O)C(O)=O
[H]C(=O)C(\C)=C(\O)/C=C(/O)C(O)=O
[H]C(=O)CCCCCCCCC(O)=O
[H]C(=O)C(\CC(O)=O)=C/C=C(\O)C(O)=O
[H]C(=O)CC[C@H](N)C(O)=O
[H]C(=O)C([H])=C([H])C([H])=C(O)C(O)=O
[H]C(=O)c1ccccc1C(O)=O
N[C@@H](C\C(C=O)=C\C=C(\O)C(O)=O)C(O)=O
[H]C(=O)CCC[C@H](N)C(O)=O
[H]C(=O)CC(O)=O
[H]C(=O)\C=C\C(C(O)=O)=C(\O)C(O)=O
OC(=O)C(\O)=C/C(=C\C=O)C(O)=O
[H]C(=O)C[C@H](N)C(O)=O
C(=C\C(=C/C=O)\O)\C(=O)O
[H]C(=O)C([H])=C([H])C(C(O)=O)=C(N)C(O)=O
OC(=O)CCCCC=O
[H]C(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O
N[C@@H](C[C@@H](O)C=O)C(O)=O
C[C@@H](C=O)C(O)=O
[H]C(=O)C(\C)=C/C=C(/O)C(O)=O
[H]C(=O)CCCC(O)=O
OC(=O)\C=C\C(O)=C\C=O
[H]C(=O)\C=C/C=C(/O)C(O)=O
[H]C(=O)\C=C\C=C(/O)C(O)=O
[H]C(=O)C(\Cl)=C/C=C(/N)C(O)=O
OC(=O)CCCCCCCCCCCCCCCCCCCCC=O
OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O
OC(=O)CCCCCCCC=O
[H]C(=O)C(\C)=C(/O)\C=C(/O)C(O)=O
OC(=O)c1ccc(C=O)o1
[H]C(=O)C(C)=C(O)C([H])=C(O)C(O)=O
N\C(C(O)=O)=C(\C=C/C=O)C(O)=O
short-chain fatty acid (CHEBI:26666)
Definition: An aliphatic monocarboxylic acid with a chain length of less than C6. If any non-hydrocarbon substituent is present, the compound is not normally regarded as a short-chain fatty acid.
Example SMILES structures:
OC(C(CC)C)C(O)=O
OC(C[C@@H](CC)O)=O
OC(C[C@H](CC)O)=O
OC(CC(CC)O)=O
OC(=O)CC=C(C)C
CCC/C(=C/C(O)=O)/C
CC(C)C(O)=O
CCC(C)CC(O)=O
CCCC(C)C(O)=O
[H]C(C)=CC(O)=O
CCCCC(O)=O
CC(C)CC(O)=O
CCC(O)=O
CCCC(O)=O
CCC(=O)C(O)=O
OC(=O)C#C
OCCC(O)=O
OC(=O)CC=C
OC(=O)CCC=C
[H]C(CC)=CC(O)=O
[H]C(C=C)=CC(O)=O
[H]\C(C)=C\C(O)=O
[H]\C(C)=C(/C)C(O)=O
[H]C(C)=C(C)C(O)=O
CCC(C)C(O)=O
CC(C)=CC(O)=O
OC(=O)\C=C\C=C
CC\C=C\C(O)=O
CC\C=C/C(O)=O
[H]C(CC(O)=O)=CC
C\C=C/CC(O)=O
C\C=C\CC(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
[H]\C(C)=C/C(O)=O
CC(C)(C)C(O)=O
CC[C@@H](C)C(O)=O
OCCCCC(O)=O
CC[C@H](C)[C@@H](O)C(O)=O
[H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C
[H]C(CCC)=C([H])C(O)=O
C[C@@H](O)CCC(O)=O
CCC(CO)C(O)=O
OCCC(O)C(O)=O
OCC(O)CC(O)=O
C(/C=C/CCC)(O)=O
O[C@H]([C@@H](CC)C)C(O)=O
[H]\C(C)=C(\C)C(O)=O
tetrachlorobenzene (CHEBI:26888)
Definition: Any member of the class of chlorobenzenes carrying four chloro groups at unspecified positions.
Example SMILES structures:
C1(O)=C(C(=C(C(=C1)Cl)Cl)Cl)Cl
C1(O)=C(C(=C(C=C1Cl)Cl)Cl)Cl
OC1=C(Br)C2=C(C=C1Br)C1(OC(=O)C3=C1C(Cl)=C(Cl)C(Cl)=C3Cl)C1=CC(Br)=C(O)C(Br)=C1O2
Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl
Clc1ccc(Cl)c(Cl)c1Cl
Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
Oc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Oc1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl
Oc1ccc(cc1)-c1c(Cl)c(Cl)c(O)c(Cl)c1Cl
Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl
Oc1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1Cl
Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl
Oc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1Cl
Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl
Clc1cc(Cl)c(Cl)c(Cl)c1
Clc1cc(Cl)c(Cl)cc1Cl
Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl
Oc1c(Cl)c(Cl)cc(Cl)c1Cl
Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl
Oc1c(Cl)c(Cl)cc(c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl
OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1Cl
OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12
OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(O)c(I)c2oc2c(I)c(=O)c(I)cc12
threonine derivative (CHEBI:26987)
Definition: An amino acid derivative resulting from reaction of threonine at the amino group or the carboxy group, or from the replacement of any hydrogen of threonine by a heteroatom. The definition normally excludes peptides containing threonine residues.
Example SMILES structures:
N[C@@H]([C@H](O)CF)C(O)=O
NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)[C@H](O)C)[C@H]3O
C(CCCCCCC/C=C\CCCCCCCC)(N[C@H](C(O)=O)[C@H](O)C)=O
[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)OC([C@@H](C(=O)O)N)C
O1CCN(CC1)CC2=CC=C(C=C2)C#CC3=CC=C(C(=O)N[C@@H]([C@H](O)C)C(=O)NO)C=C3
C[C@H]([C@H](NC([C@H]1NC([C@](CC1)(CN)O)=O)=O)C(=O)O)O
O=C(N[C@H](C(=O)N[C@@H](CC(C)C)B(O)O)[C@H](O)C)C1=NC(C2=CC=CC=C2)=CC=C1
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(O)=O
N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O
C\C=C(/N)C(O)=O
C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C(O)=O)[C@@H](C)O)=O
CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
OC(=O)[C@@H](N)[C@H](O)CO
C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O
C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O
[C@H]1([C@H]([C@H]([C@H](O)[C@H](O1)CO)O)O)O[C@@H]([C@@H](C(O)=O)N)C
CO[C@H](C)[C@H](N)C(O)=O
C[C@@H](O)[C@H](NC(C)=O)C(O)=O
N[C@@H]([C@H](O)CCl)C(O)=O
C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC(C)[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O
C[C@@H](O)[C@H](N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
C[C@@H](O)[C@@H]1N\C(OC1=O)=N/c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
C[C@@H](O)[C@H](NC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
C[C@@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(C)c(C)cc2nc2c1nc(=O)[nH]c2=O)[C@H](N)C(O)=O
C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O
C[C@@H](O)[C@H](NC(=O)Nc1nc(S)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O
N(C1=NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)SC)C(N[C@H](C(O)=O)[C@H](O)C)=O
C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@H](N)C(O)=O
O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)[C@H](O)C
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]([C@H](N)C(O)=O)C)NC(C)=O)O)O)CO
transition element atom (CHEBI:27081)
Definition: An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell.
Example SMILES structures:
[98Mo] [66Zn] [60Ni] [59Co] [55Mn] [Fe] [Mn] [Cd] [Hg] [U] [Zn] [Co] [V] [W] [Cr] [Ni] [Mo] [Cu] [Au] [Ag] [Ru] [Os] [Eu] [Sc] [Y] [La] [Ac] [Ti] [Zr] [Hf] [Nb] [Rf] [Ta] [Db] [Sg] [Tc] [Bh] [Hs] [Rh] [Mt] [Pd] [Pt] [Ds] [Rg] [Ce] [99Tc] [Nd] [Pm] [Sm] [Gd] [Tb] [Dy] [Er] [Tm] [Yb] [Lu] [Th] [Pa] [Np] [Pu] [Am] [Cm] [Bk] [Cf] [Es] [Fm] [Md] [No] [Lr] [Cn] [Ho] [Ir] [Pr] [Re] [51Cr] [93Nb] [183W] [111Cd] [113Cd] [89Y] [57Fe] [139La] [95Mo] [45Sc] [151Eu] [65Zn]
trichlorobenzene (CHEBI:27096)
Definition: Any member of the class of chlorobenzenes carrying three chloro substituents at unspecified positions.
Example SMILES structures:
C1(=C(C(=C(C(=C1Cl)Cl)O)C#N)Cl)C#N
OC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1
OC(=O)C1=CC(Cl)=C(Cl)C(Cl)=C1
COc1c(Cl)cc(Cl)cc1Cl
CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F
OC(=O)COc1cc(Cl)c(Cl)cc1Cl
Clc1ccc(Cl)c(Cl)c1
Oc1cc(Cl)c(Cl)cc1Cl
Oc1c(Cl)cc(Cl)cc1Cl
Oc1c(Cl)cc(Cl)c(Cl)c1O
Oc1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Oc1c(Cl)cc(c(Cl)c1Cl)-c1ccc(Cl)c(Cl)c1Cl
Oc1c(Cl)cc(Cl)c(Cl)c1-c1cc(Cl)cc(Cl)c1Cl
Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl
Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)ccc(Cl)c1Cl
Oc1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1Cl
Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl
Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl
Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)cc(Cl)cc1Cl
Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl
Clc1ccc(-c2ccccc2)c(Cl)c1Cl
Clc1ccc(Cl)c(-c2ccccc2)c1Cl
Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl
Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Oc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1Cl
Oc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl
Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl
Oc1c(Cl)cc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1Cl
COP(=O)(OC)O\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl
Clc1cccc(Cl)c1Cl
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
Clc1cc(Cl)cc(Cl)c1
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Oc1cc(Cl)c(Cl)c(Cl)c1-n1cc(Cl)c(Cl)c1Cl
[O-][N+](=O)c1ccc(cc1)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1CNC(=O)c1ccccc1
NCc1c(O)c(Cl)cc(Cl)c1Cl
Oc1c(Cl)c(Cl)cc(c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl
Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1Cl
Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
C1=CC(=C(C(=C1Cl)C(O)=O)Cl)Cl
Clc1ccc(S\N=N\c2cc(Cl)c(Cl)cc2Cl)cc1
C1=C(C(=C(C(=C1Cl)OC)C(O)=O)Cl)Cl
C1(=CC=C(C(=C1Cl)CC(O)=O)Cl)Cl
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
CON(C(C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F
CON([C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F
CON([C@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F
trimethoxyflavone (CHEBI:27124)
Definition: A methoxyflavone that is flavone substituted by three methoxy groups.
Example SMILES structures:
O1C=2C(=C(O)C(OC)=C(OC)C2)C(=O)C=C1C3=CC(O)=C(OC)C=C3
C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)O)OC)O)O
C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C(=C3)OC)O)OC)O)OC
COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(OC)=C2O
C1(=O)C=C(C2=CC=C(C=C2)OC)OC3=C1C(O)=C(C(=C3O)OC)OC
COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1
COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O
COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccccc1
COc1c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c(OC)c1OC
COc1cc(O)c2c(oc(-c3cccc(Cl)c3O)c(OC)c2=O)c1OC
COc1cc(ccc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC
COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
COc1ccc(cc1OC)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1
COc1cc(OC)c2c(c1)oc(-c1ccccc1)c(OC)c2=O
COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc(O)cc2o1
COc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(OC)c(OC)c2o1
COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(O)c(OC)c1
COc1ccc(cc1O)-c1oc2cc(O)c(OC)c(O)c2c(=O)c1OC
COc1ccc2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1O
COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1O
COc1cc(O)c2c(c1)oc(-c1ccc(O)c(OC)c1)c(OC)c2=O
COc1cc(cc(O)c1OC)-c1oc2cc(O)cc(O)c2c(=O)c1OC
COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c(O)c2=O
COc1ccc(cc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1O
COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1
COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)cc1O)c(OC)c2=O
COc1ccc(cc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC
COc1ccc(cc1)-c1cc(=O)c2c(OC)c(O)c(OC)cc2o1
COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccc(O)cc1
COc1cc(c(O)cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
COc1ccc(cc1)-c1oc2cc(O)c(OC)c(O)c2c(=O)c1OC
COc1ccc(cc1)-c1oc2c(OC)c(OC)cc(O)c2c(=O)c1O
COc1cc(ccc1O)-c1cc(=O)c2c(O)c(O)c(OC)c(OC)c2o1