MonarchInit/C3PO huggingface dataset:
cinchona alkaloid (CHEBI:51323)
Definition: An alkaloid based on a cinchonan skeleton.
Example SMILES structures:
[C@@H](O)(C=1C=2C(=CC=C(C2)OC)N=CC1)[C@]3(N4C[C@@H]([C@H](C3)CC4)CC)[H]
[H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12
O[C@@H](C1N2CC(C(C1)CC2)C=C)C3=C4C(=NC=C3)C=CC(O)=C4
OC(C1N2CC(C(C1)CC2)C=C)C3=C4C(=NC=C3)C=CC(OC)=C4.O=C1NC(=O)NC(=O)C1(CC)C2=CC=CC=C2
O[C@H]([C@@]1(N2C[C@@H]([C@](C1)(CC2)[H])CC)[H])C=3C=4C(N=CC3)=CC=CC4
[H][C@]1(C[C@@H]2CC[N@]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12
O([C@@H]([C@]1(N2C[C@@H]([C@@](C1)(CC2)[H])C=C)[H])C3=C4C(=NC=C3)C=CC(OC)=C4)C(OCC)=O
OC([C@@H]1N2C[C@@H]([C@](C1)(CC2)[H])C=C)C3=C4C(=NC=C3)C=CC(OC)=C4
O[C@H]([C@@]1(N2C[C@@H](C(C1)CC2)C=C)[H])C3=C4C(=NC=C3)C=CC(OC)=C4
O[C@H](C1N2CC(C(C1)CC2)C=C)C=3C=4C(N=CC3)=CC=CC4
O[C@@H]([C@]1(N2C[C@@H](C(C1)CC2)C=C)[H])C=3C=4C(N=CC3)=CC=CC4
Cl.O[C@H]([C@]1(N2C[C@@H]([C@](C1)(CC2)[H])C=C)[H])C3=C4C(=NC=C3)C=CC(OC)=C4.O.O
OC(C1N2CC(C(C1)CC2)C=C)C=3C=4C(N=CC3)=CC=CC4
[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccccc12
[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(O)cc12
[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12
C1=2C([C@H]([C@]3(N4C[C@@H](C(C3)CC4)C=C)[H])OC(OCC)=O)=CC=NC1=CC=C(C2)OC
C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12
CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2c(NC(=O)c3cc([125I])c(cc3O)N=[N+]=[N-])cccc12
CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4CC)c2c1
CC[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
COC1=CC2=C(C=CN=C2C=C1)C([C@H]3CC4CCN3C[C@@H]4C=C)O
C=C[C@@H]1CN2CCC1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
metal sulfate (CHEBI:51336)
Definition: Sulfate salts where the cation is a metal ion.
Example SMILES structures:
O.O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O
O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O
O.O.O.O.O.[V+2]=O.S(=O)(=O)([O-])[O-]
[Zn+2].S(=O)([O-])([O-])=O.O.O.O.O.O.O
[O-]S([O-])(=O)=O.[Ba+2]
[Cu++].[O-]S([O-])(=O)=O
[Cu++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O
[Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O
[Mg++].[O-]S([O-])(=O)=O
O=[V++].[O-]S([O-])(=O)=O
[Zn++].[O-]S([O-])(=O)=O
[Ni++].[O-]S([O-])(=O)=O
[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
[Co++].[O-]S([O-])(=O)=O
[Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
[Be++].[O-]S([O-])(=O)=O
[Li+].[Li+].[O-]S([O-])(=O)=O
[Fe++].[O-]S([O-])(=O)=O
[NH4+].[NH4+].[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
[Tl+].[Tl+].[O-]S([O-])(=O)=O
[NH4+].[NH4+].O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
[NH4+].[NH4+].[Ni++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
O.O.[Mn++].[O-]S([O-])(=O)=O
O.O.O.O.[Mn++].[O-]S([O-])(=O)=O
[Mn++].[O-]S([O-])(=O)=O
O.[Mn++].[O-]S([O-])(=O)=O
[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
O.O.O=[V++].[O-]S([O-])(=O)=O
O.O.O.O=[V++].[O-]S([O-])(=O)=O
O.O.O.O.O.O.O=[V++].[O-]S([O-])(=O)=O
S(=O)(=O)([O-])[O-].O.O.O.O.O.O.[Cu+2]
penicillinate anion (CHEBI:51356)
Definition: Any anion formed by loss of a proton from the carboxy group of a penicillin.
Example SMILES structures:
[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)NCCCC
[H][C@@]1(N)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O
[H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O
C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
naphthohydroquinone (CHEBI:51475)
Definition: A hydroxynaphthalene that is naphthalene-1,4-diol and its C-substituted derivatives.
Example SMILES structures:
OC=1C2=C(C(=CC=C2)O)C(=C(C1)O)O
C=1(C(=C(C=2C(=CC=CC2C1O)C)O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C
OC(=O)c1cc(O)c2ccccc2c1O
C1(O)=C(C)C(=C(O)C2=CC=CC=C12)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O
Oc1ccc(O)c2ccccc12
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O
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\Cc1c(C)c(O)c2ccccc2c1O
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\Cc1cc(O)c2ccccc2c1O
OC(=O)c1ccc2c(O)ccc(O)c2c1
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\Cc1cc(O)c2ccccc2c1O
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\Cc1c(C)c(O)c2ccccc2c1O
Cc1cc(O)c2ccccc2c1O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O
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\Cc1c(C)c(O)c2ccccc2c1O
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\Cc1cc(O)c2ccccc2c1O
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\Cc1c(C)c(O)c2ccccc2c1O
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\Cc1cc(O)c2ccccc2c1O
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\Cc1c(C)c(O)c2ccccc2c1O
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\Cc1cc(O)c2ccccc2c1O
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\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O
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\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O
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\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O
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\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O
C=12C(O)=CC(=C(C1C=CC=C2)O)C\C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C
halometallate anion (CHEBI:51518)
Definition: An anionic coordination entity where halido ligands are coordinated to a metal centre.
Example SMILES structures:
Cl[Co--](Cl)(Cl)Cl
Cl[Cu--](Cl)(Cl)Cl
Cl[Au-](Cl)(Cl)Cl
Cl[Al-](Cl)(Cl)Cl
F[Al-](F)(F)F
Cl[Pt--](Cl)(Cl)Cl
Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl
F[Au-](F)(F)F
F[Au-](F)(F)(F)(F)F
Br[Au-](Br)(Br)Br
F[Ag-](F)(F)F
Br[Ni--](Br)(Br)Br
Cl[Ni--](Cl)(Cl)Cl
Cl[Ni-](Cl)Cl
F[Ni-](F)F
F[Ni--](F)(F)(F)(F)F
F[Ni-3](F)(F)(F)(F)F
Cl[Sn-](Cl)Cl
F[Be--](F)(F)F
F[Be-](F)F
F[W-3](F)(F)(F)(F)(F)(F)F
F[W--](F)(F)(F)(F)(F)(F)F
F[Ag-3](F)(F)(F)(F)F
Br[Ag--](Br)Br
Cl[Mo-3](Cl)(Cl)(Cl)(Cl)Cl
Cl[Mo--](Cl)(Cl)(Cl)(=O)=O
[H][O]([H])[Mo--](Cl)(Cl)(Cl)(Cl)Cl
F[Mo--](F)(F)(F)(F)(F)(F)F
F[Mo-4](F)(F)(F)(F)(F)(F)F
F[Mo-](F)(F)(F)(F)F
F[Mo-3](F)(F)(F)(F)F
F[Mo--]1(F)(F)(F)(=O)OO1
Cl[Fe-](Cl)Cl
Cl[Fe-](Cl)(Cl)Cl
F[Fe-4](F)(F)(F)(F)F
F[Fe-3](F)(F)(F)(F)F
F[Fe--](F)(F)(F)F
F[Fe-](F)(F)F
F[Fe--](F)(F)F
Br[Cr--](Br)(Br)Br
F[Cr-](F)(F)(F)(F)=O
F[Cr--](F)(F)(F)(F)=O
F[Cr-](F)(F)(F)F
F[Cr--](F)(F)(F)F
F[Cr-3](F)(F)(F)(F)F
F[Cr-4](F)(F)(F)(F)F
F[Cr--](F)(F)(F)(F)F
F[Cr-](F)(F)(F)(F)F
F[Mg--](F)(F)F
Cl[Os--](Cl)(Cl)(Cl)(Cl)#N
I[Hg-](I)I
I[Hg--](I)(I)I
Cl[Cd--](Cl)(Cl)Cl
Br[Bi-3](Br)(Br)(Br)(Br)Br
Cl[W-](Cl)(Cl)(Cl)(Cl)Cl
Cl[W--](Cl)(Cl)(Cl)(Cl)Cl
F[Al-3](F)(F)(F)(F)F
F[Mg-](F)F
I[Ru-](I)(I)(C#[O])C#[O]
I[Cr-](=O)(=O)=O
I[Mo-](I)(I)(I)=O
Br[Mo--](Br)(Br)(Br)(Br)=O
Br[Mo--](Br)(Br)(Br)(=O)=O
Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl
Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl
Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl
Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl
Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl
Cl[Pd--](Cl)(Cl)Cl
perhalometallate anion (CHEBI:51519)
Definition: A halometallate anion where all of the ligands coordinated to the metal atom are halido ligands.
Example SMILES structures:
Cl[Co--](Cl)(Cl)Cl
Cl[Cu--](Cl)(Cl)Cl
Cl[Au-](Cl)(Cl)Cl
Cl[Al-](Cl)(Cl)Cl
F[Al-](F)(F)F
Cl[Pt--](Cl)(Cl)Cl
Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl
F[Au-](F)(F)F
F[Au-](F)(F)(F)(F)F
Br[Au-](Br)(Br)Br
F[Ag-](F)(F)F
Br[Ni--](Br)(Br)Br
Cl[Ni--](Cl)(Cl)Cl
Cl[Ni-](Cl)Cl
F[Ni-](F)F
F[Ni--](F)(F)(F)(F)F
F[Ni-3](F)(F)(F)(F)F
Cl[Sn-](Cl)Cl
F[Be--](F)(F)F
F[Be-](F)F
F[W-3](F)(F)(F)(F)(F)(F)F
F[W--](F)(F)(F)(F)(F)(F)F
F[Ag-3](F)(F)(F)(F)F
Br[Ag--](Br)Br
Cl[Mo-3](Cl)(Cl)(Cl)(Cl)Cl
F[Mo--](F)(F)(F)(F)(F)(F)F
F[Mo-4](F)(F)(F)(F)(F)(F)F
F[Mo-](F)(F)(F)(F)F
F[Mo-3](F)(F)(F)(F)F
Cl[Fe-](Cl)Cl
Cl[Fe-](Cl)(Cl)Cl
F[Fe-4](F)(F)(F)(F)F
F[Fe-3](F)(F)(F)(F)F
F[Fe--](F)(F)(F)F
F[Fe-](F)(F)F
F[Fe--](F)(F)F
Br[Cr--](Br)(Br)Br
F[Cr-](F)(F)(F)F
F[Cr--](F)(F)(F)F
F[Cr-3](F)(F)(F)(F)F
F[Cr-4](F)(F)(F)(F)F
F[Cr--](F)(F)(F)(F)F
F[Cr-](F)(F)(F)(F)F
F[Mg--](F)(F)F
I[Hg-](I)I
I[Hg--](I)(I)I
Cl[Cd--](Cl)(Cl)Cl
Br[Bi-3](Br)(Br)(Br)(Br)Br
Cl[W-](Cl)(Cl)(Cl)(Cl)Cl
Cl[W--](Cl)(Cl)(Cl)(Cl)Cl
F[Al-3](F)(F)(F)(F)F
F[Mg-](F)F
Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl
Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl
Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl
Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl
Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl
Cl[Pd--](Cl)(Cl)Cl
fluorometallate anion (CHEBI:51527)
Definition: An anionic coordination entity where fluorido ligands are coordinated to a metal centre.
Example SMILES structures:
F[Al-](F)(F)F
F[Au-](F)(F)F
F[Au-](F)(F)(F)(F)F
F[Ag-](F)(F)F
F[Ni-](F)F
F[Ni--](F)(F)(F)(F)F
F[Ni-3](F)(F)(F)(F)F
F[Be--](F)(F)F
F[Be-](F)F
F[W-3](F)(F)(F)(F)(F)(F)F
F[W--](F)(F)(F)(F)(F)(F)F
F[Ag-3](F)(F)(F)(F)F
F[Mo--](F)(F)(F)(F)(F)(F)F
F[Mo-4](F)(F)(F)(F)(F)(F)F
F[Mo-](F)(F)(F)(F)F
F[Mo-3](F)(F)(F)(F)F
F[Mo--]1(F)(F)(F)(=O)OO1
F[Fe-4](F)(F)(F)(F)F
F[Fe-3](F)(F)(F)(F)F
F[Fe--](F)(F)(F)F
F[Fe-](F)(F)F
F[Fe--](F)(F)F
F[Cr-](F)(F)(F)(F)=O
F[Cr--](F)(F)(F)(F)=O
F[Cr-](F)(F)(F)F
F[Cr--](F)(F)(F)F
F[Cr-3](F)(F)(F)(F)F
F[Cr-4](F)(F)(F)(F)F
F[Cr--](F)(F)(F)(F)F
F[Cr-](F)(F)(F)(F)F
F[Mg--](F)(F)F
F[Al-3](F)(F)(F)(F)F
F[Mg-](F)F
perfluorometallate anion (CHEBI:51528)
Definition: An anionic coordination entity where all of the ligands coordinated to the metal atom are fluorido ligands.
Example SMILES structures:
F[Al-](F)(F)F
F[Au-](F)(F)F
F[Au-](F)(F)(F)(F)F
F[Ag-](F)(F)F
F[Ni-](F)F
F[Ni--](F)(F)(F)(F)F
F[Ni-3](F)(F)(F)(F)F
F[Be--](F)(F)F
F[Be-](F)F
F[W-3](F)(F)(F)(F)(F)(F)F
F[W--](F)(F)(F)(F)(F)(F)F
F[Ag-3](F)(F)(F)(F)F
F[Mo--](F)(F)(F)(F)(F)(F)F
F[Mo-4](F)(F)(F)(F)(F)(F)F
F[Mo-](F)(F)(F)(F)F
F[Mo-3](F)(F)(F)(F)F
F[Fe-4](F)(F)(F)(F)F
F[Fe-3](F)(F)(F)(F)F
F[Fe--](F)(F)(F)F
F[Fe-](F)(F)F
F[Fe--](F)(F)F
F[Cr-](F)(F)(F)F
F[Cr--](F)(F)(F)F
F[Cr-3](F)(F)(F)(F)F
F[Cr-4](F)(F)(F)(F)F
F[Cr--](F)(F)(F)(F)F
F[Cr-](F)(F)(F)(F)F
F[Mg--](F)(F)F
F[Al-3](F)(F)(F)(F)F
F[Mg-](F)F
1,3-benzoxazoles (CHEBI:51548)
Definition: Compounds based on a fused 1,3-oxazole and benzene bicyclic ring skeleton.
Example SMILES structures:
CCOC(=O)C(C1N=C(N=C2N1C3=CC=CC=C3O2)N)C(=O)OCC
C1=CC=C2C(=C1)NC(O2)C3=CC(=C(C=C3)Cl)Cl
C=1(C=CC(=CC1)NC(NC=2C=CC=C(C2)C3=NC=4C(O3)=CC=C(C4)C)=S)Cl
C=1C(N(C)C(=O)[C@H](OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F
C=1C(N(C)C(=O)C(OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F
C=1C(N(C)C(=O)[C@@H](OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F
OC1=C(C=CC=C1)C1=NC2=C(O1)C=CC=C2
CC[C@@H](OC1=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=CC=CC=C3O2)=CC=C1)C(O)=O
CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)[S@@](=O)C(F)(F)F)C1CC1
CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)[S@](=O)C(F)(F)F)C1CC1
CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)S(=O)C(F)(F)F)C1CC1
Oc1nc2cc(Cl)ccc2o1
OCn1c2ccc(Cl)cc2oc1=O
c1ccc2ocnc2c1
Cc1nc2ccccc2o1
[I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12
[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC
[I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC
[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC
CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1
[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC
[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC
[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC
[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC
[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC
[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O
Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1-c1nc2ccccc2o1
CCc1ccc(cc1)-c1nc2cc(NC(=O)c3cccc(c3)[N+]([O-])=O)ccc2o1
CC(C(O)=O)c1ccc2oc(nc2c1)-c1ccc(Cl)cc1
C[C@H](C(O)=O)c1ccc2oc(nc2c1)-c1ccc(F)cc1
OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1
CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O
C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1
CC(C)N1N=C(C2=C1N=CN=C2N)C1=CC2=C(OC(N)=N2)C=C1
C1=CC=C2C(=C1)NC(=C3C=C(C=CC3=O)NC(=O)COC4=CC=C(C=C4)Cl)O2
dihydrofuran (CHEBI:51659)
Definition: Compounds containing a mono-unsaturated furan ring skeleton.
Example SMILES structures:
C(C)(SC1=C(OCC1)C)=O
C12=C3C(=C(C4=C1O[C@@H](C4(C)C)C)O)C(C(=C(C3=C(C=C2C)O)[O-])O)=O
C=12C3=C(C([C@]4(C1O[C@@H](C4(C)C)C)O)=O)C(=C(C(=C3C(C=C2C)=O)[O-])OC)O
O1C(O)C=2C(CCC2C1)CC(O)=O
CC1=C(CCO1)SSC1=C(C)OCC1
O1C2(C(CCC=C2CC)(C)C)C=CC1C
O1[C@]2([C@]1(CCC(=CCCC(=CC3OCC(=C3CC2)C)C)C)[H])C
SC=1CCOC1C
O=C(O[C@@H]1[C@H](O)[C@H](C(C)C)[C@@]2([C@H]1[C@H]3OCC4=C3[C@](CC[C@@H]4O)(C)CC2)C)C
O=C1C2=C3O[C@H](O)C4=C3[C@](CC[C@@H]4O)(C)CC[C@]2(C)[C@H]([C@H]1OC)C(C)C
O=C1[C@]2(O)[C@@](CC[C@]3(C=4[C@@H]2OCC4[C@@H](O)CC3)C)(C)[C@H]([C@H]1O)C(C)C
O1[C@@H](C=2[C@@H](O)[C@H]3O[C@H]3[C@@H](C2C1)O)C(O)CCC
O=C1OC(CC(O)C2OC(C1)C=C2)C
O=CC1=C(OC[C@@H]1C)C
O=C1C=2OC[C@@H](C2[C@H]3[C@]1(CC=C(CCC=C(C)CCC(C(=CC3)C)O)C)C)C
O=C1OC=C2[C@]13C(=O)C=4[C@H]5[C@]([C@@H](C(=O)C)CC5)(C)CCC4[C@]3(CC[C@@H]2O)C
O=C1[C@@H](O)C2=C3OCC4=C3[C@](CC[C@@H]4O)(C)CC[C@@]2([C@H]1C(C)C)C
O1C2(O)C=3CC[C@H]([C@@](C3C1)(CCC(C)=CCC[C@]4([C@@H]2O4)C)C)C
O=C(/C=C/C)[C@H]1OC(/C=C/C)=C(C1)O
O=C(O)C1=C(OC[C@H]1[C@H](C(=O)C)C)C(CC)C
O=C1OC=C2C1=CC3=C(CC(C3)(C)C)[C@@H](C2)C
O1[C@@H](C=2[C@@H](O)[C@H]3O[C@H]3[C@@H](C2C1)O)/C=C/CCCCCCCC
O=C(C[C@H]1OCC2=C1[C@@H](O)[C@H]3O[C@H]3[C@@H]2O)CCCCCCCC
O1[C@H]2C=3[C@](CC[C@]4([C@@H]2[C@H](O)[C@H](O)[C@@H]4C(C)C)C)(CC[C@@H](C3C1)O)C
O1[C@H]2C=3[C@](CC[C@]4([C@@H]2[C@H](O)[C@H](O)[C@@H]4C(CO)C)C)(CC[C@@H](C3C1)O)C
O1C2(O)C=3C(O)C[C@@H]([C@](C3C1)(CCC(C)=CCC[C@]4([C@H]2O4)C)C)C
O=C1C(NC(=O)/C=C/C2=CO[C@@H](C2)OC(=O)C)=C(O)CC1
C1CC=CO1
CC1=CCCO1
CC1=COCC1
CC1COC=C1
C[C@@H]1COC=C1
Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O
C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C1=C3[C@@](C)(CC[C@@H](O)[C@]23C)[C@@H](O)O1)C=C
C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C1=C3[C@@](C)(CC[C@@H](O)[C@]23C)CO1)C=C
CC#CC#C\C=C1OC2(OC=CC2O)C=C\1
C[C@@H]1O[C@H](C=C1)[C@H](N)C(O)=O
haloketone (CHEBI:51838)
Definition: A ketone containing a halo group.
Example SMILES structures:
C(C(C(C)C)Cl)(=O)C=1C=CC(=CC1)C(C)C
ICC(=O)CBr
ICC(=O)C(Br)Br
BrC(Br)C(=O)C
FC(F)(F)C(=O)CCCCCCCCCCCCCCC
BrC(C(=O)CCCCCCCCC)CC
ClC1=C([C@@H](O)CC1=O)[C@H](O)C
Cl[C@@H]1C(=O)C=C([C@@H]1O)C(O)C
ClC1=C(/C=C/C)[C@@H](O)CC1=O
CC(=O)CCl
Oc1ccc(cc1O)C(=O)CCl
CC(=O)CBr
BrCC(=O)c1ccccc1
COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@]3(C2)C=C(Br)C(=O)[C@H](Br)[C@H]3O)C=C1Br
CCCCC\C=C/C[C@@]1(OC(C)=O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
CC(=O)Nc1ccc(cc1)C(=O)CCl
CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
CC[C@](C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
CC[C@@](C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)CCl
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl
Cc1ccc(cc1)S(=O)(=O)CC1(Br)Cc2ccccc2C1=O
COc1ccc(cc1)C(=O)C(Br)CS(=O)(=O)c1ccc(C)cc1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(F)(F)F
Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
alpha-haloketone (CHEBI:51839)
Definition: A haloketone in which the halogen and oxo substituents are on adjacent carbon atoms.
Example SMILES structures:
C(C(C(C)C)Cl)(=O)C=1C=CC(=CC1)C(C)C
ICC(=O)CBr
ICC(=O)C(Br)Br
BrC(Br)C(=O)C
FC(F)(F)C(=O)CCCCCCCCCCCCCCC
BrC(C(=O)CCCCCCCCC)CC
ClC1=C([C@@H](O)CC1=O)[C@H](O)C
Cl[C@@H]1C(=O)C=C([C@@H]1O)C(O)C
ClC1=C(/C=C/C)[C@@H](O)CC1=O
CC(=O)CCl
Oc1ccc(cc1O)C(=O)CCl
CC(=O)CBr
BrCC(=O)c1ccccc1
COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@]3(C2)C=C(Br)C(=O)[C@H](Br)[C@H]3O)C=C1Br
CCCCC\C=C/C[C@@]1(OC(C)=O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
CC(=O)Nc1ccc(cc1)C(=O)CCl
CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
CC[C@](C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
CC[C@@](C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)CCl
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl
Cc1ccc(cc1)S(=O)(=O)CC1(Br)Cc2ccccc2C1=O
COc1ccc(cc1)C(=O)C(Br)CS(=O)(=O)c1ccc(C)cc1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(F)(F)F
Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
isothiocyanate (CHEBI:52221)
Definition: An organosulfur compound with the general formula R-N=C=S.
Example SMILES structures:
S=C=NCCOP(O)(=O)O
S(CCCCCCN=C=S)C
CON1C=C(C=2C1=CC=CC2)CN=C=S
COC1=CC=CC2=C1C(=CN2)CN=C=S
S(CCCCCCCCN=C=S)C
S=C=NCCC=C
C=CCCCN=C=S
S(/C=C\CCN=C=S)C
S(CCCCCN=C=S)C
S(SCCCCN=C=S)CCCCN=C=S
S=C=NCc1ccccc1
S(CCCCN=C=S)C
S(CCCCCCCN=C=S)C
OCCCN=C=S
N(C[C@H](C=C)O)=C=S
S=C=NC1CCCCC1
S=C=NCCc1ccccc1
S=C=Nc1cccc2ccccc12
C1=CC(=CC=C1NC=2C=CC(N=C=S)=CC2)[N+](=O)[O-]
N(=C=S)CCCCS(=O)C
N(=C=S)CCCC[S@](=O)C
N(=C=S)CCCC[S@@](=O)C
CCCCN=C=S
Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3cc(ccc23)N=C=S)c1Br
[Cl-].CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC
CCN(CC)c1ccc2c(-c3cc(ccc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC
Cc1ccc(cc1N=C=S)N=C=S
Cc1c(cccc1N=C=S)N=C=S
OC(=O)c1ccc(cc1)N=C=S
C=CCN=C=S
CN=C=S
COc1cc(CN=C=S)cc(OC)c1OC
CCN=C=S
S=C=Nc1ccccc1
C1CC1N=C=S
N(CCCS(C)=O)=C=S
C(CCCCS(C)=O)CCCN=C=S
7-hydroxyflavonol (CHEBI:52267)
Definition: Any flavonol carrying a 7-hydroxy substituent.
Example SMILES structures:
C12=C(C(=CC(=C2C(C(=C(O1)C=3C=CC(=C(C3)O)O)O)=O)O)O)CC=4C5=C(C(=CC4O)O)C(C(=C(O5)C=6C=CC(=C(C6)O)O)O)=O
O=C1C=2C(OC(C=3C=CC(=CC3)O)=C1OC4C(O)C(O)C(C(O4)COC(CC(=O)O)=O)O)=CC(=CC2O)O
C1(OC2=CC(O)=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)OC(COC(C)=O)C(O)C(O)C1O
O1C(C2=CC(=CC=C2)C(=O)C3=CC=CC=C3)=C(O)C(=O)C=4C1=CC(O)=CC4O
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O
Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(cc(=O)c2c1O)-c1ccccc1
CC(C)=CCc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O
CC(C)=CCc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1
CC(C)=CCC\C(C)=C\Cc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1
COc1ccc(cc1)-c1oc2c(c(O)cc(O)c2c(=O)c1O)C(C)(C)C=C
COc1c(oc2c(c(O)cc(O)c2c1=O)C(C)(C)C=C)-c1ccccc1
COc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)-c1ccccc1
CC(C)=CCc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1
CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C=C2O
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
Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12
Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O
Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O
CC(C)=CCc1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O
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
COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
CC1CC(NC1=O)c1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O
CC(C)=CCc1ccc(cc1O)-c1oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c(=O)c1O
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(C[C@H](O)C(C)=C)c(O)c3)c(O)c(=O)c2c1O
CC(C)=CCc1c(O)c2CCC(C)(C)Oc2c2c1oc(-c1ccc(C[C@H](O)C(C)=C)c(O)c1)c(O)c2=O
CC(C)=CCc1ccc(cc1O)-c1oc2c(CC=C(C)C)c(O)c3CCC(C)(C)Oc3c2c(=O)c1O
COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
CC(C)=CCC\C(C)=C\Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Oc1cc(O)c2c(c1)oc(-c1ccccc1O)c(O)c2=O
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
COc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O
haloindole (CHEBI:52507)
Definition: A compound based on an indole skeleton, containing one or more halogen atoms
Example SMILES structures:
C=1(C=CC2=C(C1)NC=C2/C=C/C=3C=NC=CC3)F
C1(=CNC2=C1C=C(C=C2)Br)CC(C(O)=O)N
C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)O)=N)C(C(=O)O)=N)Cl
O=C(C1=CNC2=C1C=CC=C2)C3=N[C@@H](C4=CNC5=CC(Br)=CC=C54)CN3
O=C(C1=CNC2=C1C=CC=C2)C3=NC(C4=CNC5=CC(Br)=CC=C54)=CN3
C=1(NC(=NC1)C(=O)C=2C=3C=CC(=CC3NC2)O)C=4C=5C=CC(=CC5NC4)Br
C=1C=CC(=C2NC=C(C12)Cl)NS(C3=CC=C(C=C3)S(N)(=O)=O)(=O)=O
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC2=CNC3=C2C=C(Cl)C=C3)NC(=O)C(NC(=O)[C@H](CCCN)NC1=O)C(O)C(N)=O)C(C)C
C[C@H](COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C)OC(=O)[C@H](C)N
C[C@@H](O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C
BrC1=C(Br)C2=C(C=CC(Br)=C2)N1C1=C(C#N)C2=CC(Br)=CC(Br)=C2N1
COC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCC1=C(NC2=C1C=C(F)C=C2F)C1=CC=CC=C1
FC1=CC2=C(C=C1)C(=CN2)C1=CCN(CCN2C3=CC=CC4=C3N(CCC4)S2(=O)=O)CC1
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
C[N+](C)(C)\C=C\C1=CNC2=C1C=CC(Br)=C2
OC(=O)Cc1c[nH]c2cccc(Cl)c12
OCC1OC(C(O)C(O)C1O)N1C=C(CC2=CC=C(C=C2)C2CC2)C2=C(F)C=CC=C12
OC(=O)C1=CNC2=C1C=C(C(Cl)=C2)C1=CC=C(C=C1)C1(O)CCC1
C1(=CNC2=C1C=C(C=C2Br)Br)C#N
C1(=C(NC2=C1C=C(C=C2)Br)Br)Br
C1=CNC2=C1C=C(C=C2)Br
C1(=CNC2=C1C=C(C=C2)Br)Br
OC(=O)Cc1c[nH]c2ccc(Cl)cc12
OC(=O)Cc1c[nH]c2c(Cl)cccc12
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O
N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
Cln1ccc2ccccc12
Brn1ccc2ccccc12
NC(Cc1c[nH]c2c(Cl)cccc12)C(O)=O
N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12
Fc1ccc2[nH]ccc2c1
CCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)Oc1c[nH]c2ccc(Br)c(Cl)c12
CN(C)S(=O)(=O)n1cnc(n1)S(=O)(=O)n1c(C)c(Br)c2ccc(F)cc12
CC1(Br)C(Sc2ccccc2[N+]([O-])=O)=Nc2ccccc12
N1C=C(C2=C1C=CC(=C2Cl)Br)OC(=O)C
N1C=C(C2=C1C=CC(=C2)Br)O
N1C=C(C2=C1C=CC(=C2)Br)OC(CCCCCCCCC)=O
N1C=C(C2=C1C=CC(=C2Cl)Br)O
N1C=C(C2=C1C=CC(=C2Cl)Br)O[C@]3([C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](O3)CO)[H]
CN(C)C(C(=O)C=1C=2C=C(C(=CC2N(C1)C)Cl)C(=O)N3[C@H](C)CN([C@H](C3)C)CC4=CC=C(F)C=C4)=O
C1=C(C)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)OP(=O)(O)OC3=CNC4=C3C(=C(C=C4)Br)Cl)=O)=O
1-acyl-sn-glycero-3-phosphoserine (CHEBI:52603)
Definition: An sn-glycerophosphoserine compound having an acyl substituent at the 1-hydroxy position.
Example SMILES structures:
P(OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)(OCC(N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)(OCC(N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O
N-acylsphingosine (CHEBI:52639)
Definition: The parent compounds of the ceramide family, composed of sphingosine having an unspecified fatty acyl group attached to the nitrogen.
Example SMILES structures:
C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO
C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)CO
[C@]([C@@](/C=C/C=C/CCCCCCCCC)(O)[H])(NC(=O)C(CCCCCCCCCCCCCCCCCCCC)O)([H])CO
C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO)CO
C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)CO
[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO
[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO
[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(C)=O
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)C(O)CCCC
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
N-acylethanolamine (CHEBI:52640)
Definition: An ethanolamine substituted at nitrogen by an acyl group.
Example SMILES structures:
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO
O([C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O)[C@@H](CCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)NCCO)\C)C
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCC(C(C(=O)NCCO)C)=O)C
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCCCC(CC(=O)NCCO)=O)C
C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC(NCCO)=O)O1
C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(NCCO)=O)O1
C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(NCCO)=O)O1
C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O)O1
C(CCCO)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O
C(=C\CCCCC(NCCO)=O)\C/C=C\C/C=C\C/C=C\CC
C(CCCCCCCCCCCCCCCCCCCCC)(NCCO)=O
C(CCCCCCCCCCCCC/C=C\CCCCCCCC)(NCCO)=O
O[C@@H](CCCC(=O)NCCO)\C=C/C=C/C=C/[C@H](O)C/C=C\CCCCC
OC(C(O)C/C=C\C/C=C\CCCC(=O)NCCO)C/C=C\CCCCC
O=C(NCCO)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
OC(CCCCC)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
OC(CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
OC(CCCC(=O)NCCO)C(O)C/C=C\C/C=C\C/C=C\CCCCC
OC(C(O)C/C=C\C/C=C\CCCCC)C/C=C\CCCC(=O)NCCO
O=C(NCCO)CCCCCC=CCC=CCC=CCC=CCC
O=C(NCCO)CCCCCCCCCCC/C=C\CCCCCCCC
O=C(NCCO)CCCC/C=C\C/C=C\C/C=C\CCCCC
O=C(NCCO)CCCCCCCCCCCCCCCCCCCCCCC
O=C(NCCO)CCCCCCCCCCCCCCCC
O=C(NCCO)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
O=C(NCCO)CCCCCCCCCCCCCC
O=C(NCCO)CCCCCCCCCCCCCCCCCCCCCC
OC(C(O)C(O)C(=O)NCCO)C(O)CO
OC(C(=O)NCCO)C
O=C(NCCO)CCC/C(=C(\C/C(=C(\C/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H]
S(\C=C\C(=O)NCCO)C
O1[C@H]([C@H]1C/C=C\C/C=C\C/C=C\CCCCC)CCCC(=O)NCCO
O1[C@H]([C@H]1C/C=C\C/C=C\CCCCC)C/C=C\CCCC(=O)NCCO
O=C(NCCO)CCC/C=C\C/C=C\C/C=C\C/C=C\C(CCCCCC)(C)C
O=C(NCCO)/C(=C/CC/C=C/CCCCCCCCCCCCC)/C
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)NCCO
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)NCCO
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO
CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)NCCO
CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCO
CCCCCCCCCCCCCCCC(=O)NCCO
CCCCCC\C=C/CCCCCCCC(=O)NCCO
CCCCCCCC\C=C/CCCCCCCC(=O)NCCO
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
CCCCCCCC\C=C/CCCCCCCCCC(=O)NCCO
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)NCCO
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O
CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCO
CCCCCCCCCCCCCCCCCCCC(=O)NCCO
CCCCCCCCCCCCCC(=O)NCCO
CCCCCCCCCCCC(=O)NCCO
CCCCCCCCCCCCCCCCCC(=O)NCCO
CCCCCCCCCC(=O)NCCO
CCCCCCCC(=O)NCCO
CCCCCC(=O)NCCO
CCCC(=O)NCCO
CCCCCCCCC=CCC=CCC=CCCCC(=O)NCCO
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO
CCCCCC=CCC=CCCCCCCCC(=O)NCCO
imidazolines (CHEBI:53095)
Definition: Diazoline compounds having the nitrogen atoms at the 1- and 3-positions and a double bond at an unspecified position.
Example SMILES structures:
CC(C)(C)N=C1C(=CC=C2C1=NC3(N2O)CCCCC3)[N+](=O)[O-]
CCCCN=C1C(=CC=C2C1=NC3(N2O)CCCCC3)[N+](=O)[O-]
CN1C2=CC=CC=CC2=[N+](C13C=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-])C
C1CCC(CC1)N=C2C(=CC=C3C2=NC4(N3O)CCCCC4)[N+](=O)[O-]
C1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C
[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C
[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C)C(C)C
O=C(C1=CNC2=C1C=CC=C2)C3=N[C@@H](C4=CNC5=CC(Br)=CC=C54)CN3
C=1(C(=CC(=CN1)C)C(O)=O)C=2NC([C@@](N2)(C)C(C)C)=O
C=1(C(=CC(=CN1)C)C(O)=O)C=2NC([C@](N2)(C)C(C)C)=O
C=1(C(=CC(=CN1)C)C(O)=O)C=2NC(C(N2)(C)C(C)C)=O
Br.S(C=1NCCN1)C
S=C1N(CCN1)C
Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
C1CC(C2=NCCN2)c2ccccc2C1
Clc1cccc(Cl)c1NC1=NCCN1
O1C2=C(O[C@@](C=3NCCN3)(C1)[H])C=CC=C2
O1C2=C(O[C@](C=3NCCN3)(C1)[H])C=CC=C2
C1CN=CN1
ClCC1=NCCN1
O1C2=C(OC(C=3NCCN3)C1)C=CC=C2
COC1(COc2ccccc2O1)C1=NCCN1
Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
C1(=NC=C(C=C1C(=O)O)COC)C2=NC(C(N2)(C)C(C)C)=O
C1(=NC=C(C=C1C(=O)O)COC)C=2NC([C@](N2)(C)C(C)C)=O
C1(=NC=C(C=C1C(=O)O)COC)C2=NC([C@@](N2)(C)C(C)C)=O
C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1
[O]N1C(C([N+](=C1C=2C=CC(=CC2)C(=O)O)[O-])(C)C)(C)C
diazoline (CHEBI:53123)
Definition: A five-membered organic heteromonocyclic compound containing two nitrogen atoms and a double bond.
Example SMILES structures:
CC(C)(C)N=C1C(=CC=C2C1=NC3(N2O)CCCCC3)[N+](=O)[O-]
CCCCN=C1C(=CC=C2C1=NC3(N2O)CCCCC3)[N+](=O)[O-]
CN1C2=CC=CC=CC2=[N+](C13C=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-])C
C1CCC(CC1)N=C2C(=CC=C3C2=NC4(N3O)CCCCC4)[N+](=O)[O-]
C1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C
[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C
[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C)C(C)C
O=C(C1=CNC2=C1C=CC=C2)C3=N[C@@H](C4=CNC5=CC(Br)=CC=C54)CN3
C=1(C(=CC(=CN1)C)C(O)=O)C=2NC([C@@](N2)(C)C(C)C)=O
C=1(C(=CC(=CN1)C)C(O)=O)C=2NC([C@](N2)(C)C(C)C)=O
C=1(C(=CC(=CN1)C)C(O)=O)C=2NC(C(N2)(C)C(C)C)=O
Br.S(C=1NCCN1)C
S=C1N(CCN1)C
Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
C1CC(C2=NCCN2)c2ccccc2C1
Clc1cccc(Cl)c1NC1=NCCN1
O1C2=C(O[C@@](C=3NCCN3)(C1)[H])C=CC=C2
O1C2=C(O[C@](C=3NCCN3)(C1)[H])C=CC=C2
C1CN=CN1
ClCC1=NCCN1
O1C2=C(OC(C=3NCCN3)C1)C=CC=C2
COC1(COc2ccccc2O1)C1=NCCN1
Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
C1(=NC=C(C=C1C(=O)O)COC)C2=NC(C(N2)(C)C(C)C)=O
C1(=NC=C(C=C1C(=O)O)COC)C=2NC([C@](N2)(C)C(C)C)=O
C1(=NC=C(C=C1C(=O)O)COC)C2=NC([C@@](N2)(C)C(C)C)=O
C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1
[O]N1C(C([N+](=C1C=2C=CC(=CC2)C(=O)O)[O-])(C)C)(C)C
polychlorobiphenyl (CHEBI:53156)
Definition: A biphenyl compound containing between 2 and 10 chlorine atoms attached to the two benzene rings.
Example SMILES structures:
OC1=C(C=C(C=C1[N+]([O-])=O)Cl)C2=C(O)C([N+](=O)[O-])=CC(=C2)Cl
Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C=CC(Cl)=C1Cl
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl
ClC1=C(OC2=C(Cl)C=C(Cl)C=C2)C(O)=C(C3=C(O)C(Cl)=CC(=C3)Cl)C(=C1)Cl
ClC1=C(OC2=C(Cl)C=C(Cl)C=C2)C(O)=CC(=C1C3=C(O)C(Cl)=CC(=C3)Cl)Cl
ClC1=C(OC2=C(Cl)C=C(Cl)C=C2)C(C3=C(O)C(Cl)=CC(=C3)Cl)=CC(=C1O)Cl
ClC1=C(OC)C=C(C2=C(O)C=C(OC)C(=C2C)Cl)C3=C1C[C@@H]4C(C=5C=C(O)C=C(C5C([C@@]4(C3=O)O)=O)O)(C)C
ClC1=C(O)C=C(O)C2=C1C([C@H]3CC=4C(Cl)=C(OC)C=C(C4C([C@]3(C2=O)O)=O)C5=C(O)C=C(OC)C(=C5C)Cl)(C)C
ClC1=C(O)C=C(O)C2=C1C([C@H]3CC=4C(Cl)=C(OC)C=C(C4C([C@]3(C2=O)O)=O)C5=C(OC)C=C(OC)C(=C5C)Cl)(C)C
ClC1=C(O)C=2C(=O)[C@]3(O)C(=O)C4=C(C5=C(OC)C=C(OC)C(=C5C)Cl)C=C(OC)C(=C4C[C@@H]3C(C2C=C1O)(C)C)Cl
ClC1=C(O)C(Cl)=C2C([C@H]3CC=4C(Cl)=C(OC)C=C(C4C([C@]3(C(C2=C1O)=O)O)=O)C5=C(O)C=C(OC)C(=C5C)Cl)(C)C
ClC1=C(O)C(Cl)=C2C([C@H]3CC=4C(Cl)=C(OC)C=C(C4C([C@]3(C(C2=C1O)=O)O)=O)C5=C(OC)C=C(OC)C(=C5C)Cl)(C)C
BrC1=C(O)C(Cl)=C(O)C2=C1C([C@H]3CC=4C(Cl)=C(OC)C=C(C4C([C@]3(C2=O)O)=O)C5=C(OC)C=C(OC)C(=C5C)Cl)(C)C
ClC1=C(OC)C=C(C2=C(OC)C=C(OC)C(=C2C)Cl)C3=C1C[C@@H]4C(C=5C=C(O)C=C(C5C([C@@]4(C3=O)O)=O)O)(C)C
Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl
Clc1ccc(Cl)c(c1Cl)-c1c(Cl)ccc(Cl)c1Cl
Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl
Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl
Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl
Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl
Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl
Clc1cccc(c1)-c1cc(Cl)ccc1Cl
Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl
Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl
Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl
Clc1ccc(-c2ccccc2)c(Cl)c1Cl
Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl
Clc1ccc(Cl)c(-c2ccccc2)c1Cl
Clc1ccc(cc1)-c1ccccc1Cl
Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl
Clc1ccc(Cl)c(c1)-c1ccccc1
Clc1cccc(Cl)c1-c1ccccc1
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1cc(Cl)cc(c1)-c1ccccc1
Clc1ccc(cc1)-c1ccc(Cl)cc1
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1
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(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl
Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
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
isocyanates (CHEBI:53212)
Definition: Organonitrogen compounds that are derivatives of isocyanic acid; compounds containing the isocyanate functional group -N=C=O (as opposed to the cyanate group, -O-C#N).
Example SMILES structures:
CCCCN=C=O
O=C=NC1CCCCC1
C1(N(C(N1CCCCCCN=C=O)=O)CCCCCCN=C=O)=O
O=C=NCC=C
CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O
O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1
Cc1ccc(cc1N=C=O)N=C=O
Cc1c(cccc1N=C=O)N=C=O
O=C=NCCCCCCN=C=O
Cc1ccc(cc1)N=C=O
O=C=Nc1ccccc1
O=C=Nc1ccc(Cc2ccccc2)cc1
CCCCCCN=C=O
CN=C=O
N1(C(N(C(N(C1=O)CCCCCCN=C=O)=O)CCCCCCN=C=O)=O)CCCCCCN=C=O
N(CCCCCCNC(N(C(NCCCCCCN=C=O)=O)CCCCCCN=C=O)=O)=C=O
Cc1ccc(Cc2ccc(cc2)N=C=O)cc1
CC1(C)CCCC(C)(CN=C=O)C1
COc1cc(ccc1N=C=O)[N+]([O-])=O
O=C=NCCc1ccccc1
Cc1ccc(C)c(c1)N=C=O
Cc1ccc(cc1C)N=C=O
Cc1ccccc1N=C=O
Cc1cccc(N=C=O)c1C
CCN=C=O
pyridochromene (CHEBI:53792)
Definition: An organic heterotricyclic compound composed of a pyridine ring fused to a chromene.
Example SMILES structures:
CC1=CC(=NC2=C1C(=O)OC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)S(=O)(=O)N5CCCC5
CC1=CC(=NC2=C1C(=O)OC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)OC
CC1=C2C(=C3C(=C1)C(=CC(=O)O3)C(F)(F)F)CCCN2
C1CCN(CC1)CC(=O)N2CCCC3=C2C(=O)OC4=C3C=C(C=C4)OCC5=CC=CC=C5
CC1=CC(=NC2=C1C(=O)OC3=CC=CC=C32)NC(=O)CC4=CC=CC=C4
C1CC2=C(C(=O)OC3=C2C=C(C=C3)O)N(C1)C(=O)CN4CCN(CC4)CC5=CC=CC=C5
CCCCCC1=CC2=C(C3=C(CN(CC3)C)C(=O)O2)C(=C1)O
O=C1C2=C(OC=3C1=CC=CN3)C(Cl)=CC(=C2)C=4NN=NN4
O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CN=C4)C)(C)C
O1C(C2(C(C(CC(C2)C)C)C3=C1C=CNC3=O)C)C
O1[C@@H]([C@@]2([C@@]([C@H](C[C@H](C2)C)C)(C3=C1C=CN(O)C3=O)[H])C)C
O1C2=C(C=C(C(C)C)C=C2)C(=O)C=3C1=NC(N)=C(C3)C([O-])=O
O1C=2C(CCC)=C3N=C(C=C(NC)C3=CC2C(=O)C=C1C(O)=O)C(O)=O
O1C2=C(C=C(N3C=CC=C3)C=C2)C(=O)C4=C1N=CC=C4
O=C1N(OC)C=CC2=C1[C@H]3[C@](C[C@H](C)[C@@H]([C@@H]3C)O)(C)[C@@H](O2)C
O=C1C2=C(O)C3=C(O)C=4C5=C6N(OC(C6=CC=C5)=O)CC4C=C3O[C@]2(C(=O)OC)[C@@H](O)CC1
O=C1NC=C(C2=CC=C(O)C=C2)C3=C1[C@H]4[C@@H](C[C@H](C)[C@H]([C@@H]4C)O)[C@@H](O3)C
O=C1C2=C(C(OC)=C(O)C=C2OC3=C1C=NC(=C3)C)C(=O)O
O=C1NC=C(C2=CC=C(O)C=C2)C3=C1[C@H]4[C@@H](C[C@H](C)C[C@@H]4C)[C@@H](O3)C
O=C1NC=C(C2=CC=C(O)C=C2)C3=C1[C@H]4[C@@H](C[C@H](C)C[C@@H]4C)[C@H](O3)C
O=C1N(O)C=CC2=C1[C@@H]3[C@@](C[C@@H](C)C[C@H]3C)(C)[C@H](O2)CC
O1C2=C(/C(=C\3/C4=C(OC5=C3C=CC=C5)C=NC=C4)/C6=C1C=CC=C6)C=CN=C2
O=C1NC=CC2=C1[C@H]3[C@@](C[C@H](C)C[C@@H]3C)(C)[C@H](O2)C
O=C1N(OC)C=CC2=C1[C@H]3[C@](C[C@H](C)C[C@@H]3C)(C)[C@@H](O2)C
O=C1C2=C(OC3=C1C=NC(=C3)C)C=C(OC)C=C2C(=O)OC
O=C1C2=C(OC3=C1C=NC(=C3)C)C(OC)=C(OC)C=C2C(=O)OC
O=C1C2=C(OC3=C1C=NC(=C3)C)C(OC(=O)C)=C(OC)C=C2C(=O)OC
O=C1C2=C(OC3=C1C=NC(=C3)CO)C=C(O)C=C2C(=O)OC
O=C(O)C1=NC2=C(O)C(O)=C3O[C@]4(CC[C@H]5[C@]([C@@H]4CC3=C2C=C1)(CCCC5(C)C)C)C
O=C1C2=C(O)C3=C(C=4C5=C6N(OC(C6=CC=C5)=O)CC4C=C3O)O[C@@]2(C(=O)OC)[C@@H](O)CC1
O=C1N(OC)C=C(C2=CC=CC=C2)C3=C1[C@@H]4[C@@H](CCC[C@H]4C)[C@@H](O3)/C=C/C
O=C1C2=C(O)C3=C(OC)C=4C5=C6N(OC(C6=CC=C5)=O)CC4C=C3OC2(C(=O)OC)[C@@H](O)[C@@H]7[C@H]1O7
O=C1C2=C(O)C3=C(O)C=4C5=C6N(OC(C6=CC=C5)=O)CC4C=C3O[C@@]2(C(=O)OC)[C@@H](O)CC1
O=C1C2=C(OC(=C1C)C)C=3C(=CC(C)=NC3)C=C2
O=C(O)C1=C2C3=NC(=CC=C3COC2=CC(=C1)O)C
O=C(OC)C1=C2C3=NC(=CC=C3COC2=CC(=C1)O)C
O=C(O)C1=C2C3=NC(=CC=C3COC2=CC(=C1)OC)C
O=C(O)C1=C2C(OCC=3C2=NC(=CC3)C)=C(O)C(=C1)OC
O=C1C2=C(NC3=C1[C@@]45NC(=O)[C@]6(CCCN6C4=O)C[C@@H]5C3(C)C)C7=C(OC(C)(C)C=C7)C=C2
O=C1N(O)C=C(C2=CC=CC=C2)C3=C1C4C(CCCC4C)C(O3)/C=C/C
O=C1C2=C(O)C3=C(C=4C5=C6N(OC(C6=CC=C5)=O)CC4C=C3O)O[C@]2(C(=O)OC)[C@@H](O)CC1
O=C1NC=C(C2=CC=C(O)C=C2)C3=C1[C@@H]4[C@@](C[C@@H](C)C[C@H]4C)(C)[C@H](O3)CC
O=C1N(OC)C=CC2=C1[C@H]3[C@@H](C[C@H](C)C[C@@H]3C)[C@@H](O2)C
O=C1O[C@@H]2N([C@@H](/C=C/C)[C@@H]([C@@H](NC3=C(C(=O)O)C=CC=C3)C4=C5OC([C@H](O)C(C5=CC(=C4/C=C/C=C/C)CC=C(C)C)=O)(C)C)C=6C2=C7OC([C@H](O)C(C7=CC6CC=C(C)C)=O)(C)C)C8=C1C=CC=C8
O=C1C2=C(O)C3=C(OC)C=4C5=C6N(OC(C6=CC=C5)=O)CC4C=C3OC2(C(=O)OC)[C@@H](O)CC1
CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O
C=1(N=C2C(CC=3C=C(C=CC3O2)C(C)C(OCC(N(C)C)=O)=O)=CC1)C
CC(C1=CC2=C(C=C1)OC3=C(C2)C=CC=N3)C(=O)O
Cc1cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c2cn1
C1=CC=C2C(=C1)C3=C(C(C(=C(N3)N)C#N)C4=CC=C(C=C4)Br)C(=O)O2
oxazolidinone (CHEBI:55374)
Definition: An oxazolidine containing one or more oxo groups.
Example SMILES structures:
C1=C2C(=CNC2=CC=C1C[C@@H]3NC(=O)OC3)CCN(C)C
N1(C([C@@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
O=C1NCCO1
N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CC=3C4=C(C=CC=C4)C=CC3
N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CCC=3C4=C(C=NC3)C=CC=C4
N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC=C2)C(F)(F)F)=O)C(=O)NCC=3C4=C(C=NC3)C=CC=C4
O1C(C(=O)N(CC=C)C1=O)C
O1C(CN2CCOCC2)CN(N)C1=O
C=1C(=CC=C(C1Cl)CN2C(C(CO2)(C)C)=O)Cl
[H][C@]1(CO)CN(C(=O)O1)C1=CC(C)=CC=C1
[H][C@@]1(CO)CN(C(=O)O1)C1=CC(C)=CC=C1
CC1=CC=CC(=C1)N1CC(CO)OC1=O
O1CCN(N)C1=O
O1NC(=O)CC1
CCC1(C)OC(=O)NC1=O
O1C2C3N(CCC=C3C(C2O)CC)C1=O
O1C23C(NC1=O)C4CC(C2)CC(C3)C4
O[C@H](C(C(=O)N1[C@H](COC1=O)CC2=CC=CC=C2)(C)C)CCCCC
O[C@@H](C(C(=O)N1[C@@H](COC1=O)CC2=CC=CC=C2)(C)C)CCCCC
CCN1OC[C@@H](NC(=O)C2=C(C)C=C(C=C2)C2=NO[C@@](C2)(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C1=O
CCN1OC[C@@H](NC(=O)C2=C(C)C=C(C=C2)C2=NO[C@](C2)(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C1=O
CCN1OC[C@H](NC(=O)C2=C(C)C=C(C=C2)C2=NO[C@](C2)(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C1=O
CCN1OC[C@H](NC(=O)C2=C(C)C=C(C=C2)C2=NO[C@@](C2)(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C1=O
CCN1OCC(NC(=O)C2=C(C)C=C(C=C2)C2=NOC(C2)(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C1=O
CC1(C)CON(CC2=CC=C(Cl)C=C2Br)C1=O
C[C@@H]1ON(CCC2=CNC=N2)C(=O)[C@H]1NC(=O)C1=CC=CC=C1O
O=C1N/C(=C\C(=O)/C=C(/CCCCCCC)\C)/O[C@H]1CCCC
O=C1O[C@H](/C=C/CC[C@H](O)C)[C@H]2N1C[C@H](O)C=C2C
O=C1O[C@@H](/C=C/C=C/[C@H](O)C)[C@H]2N1C[C@H](O)C=C2C
O=C1OC(=CC(=O)NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2N1CCC2
O=C1N/C(=C\C(=O)/C=C(/CCCCCC)\C)/O[C@H]1CCCC
O=C1N/C(=C\C(=O)/C=C(/CCCCCCC)\C)/O[C@H]1CCCCC
O=C1O[C@H](/C=C/CCC(=O)C)[C@H]2N1C[C@H](O)C=C2C
O=C1O[C@@H]2[C@@H](O)/C(=C\C)/C=3[C@@H]2N1C[C@H](O)C3
O=C1O[C@@H](/C=C/CCC(O)C)[C@H]2N1CC[C@@H]([C@@H]2C)O
O=C1O[C@H](/C=C/C=C/[C@H](O)C)[C@H]2N1C[C@H](O)C=C2C
O=C1O[C@@H]2[C@@H](O)/C(=C\CO)/C=3[C@@H]2N1CCC3
O1C(C(N(C1=O)C)C)C2=CC=CC=C2
C1ON(CC=2C=CC=CC2Cl)C(C1(C)C)=O
CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1
O1CC(N(CC1)C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(C=4SC(=CC4)Cl)=O)=O
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
[H]C(=NN1CC(CN2CCOCC2)OC1=O)c1ccc(o1)[N+]([O-])=O
CCC1(C)OC(=O)N(C)C1=O
CCN1C(=O)OC(C)(C)C1=O
C[C@H]1[C@H](OC(=O)N1C)c1ccccc1
C1(=C(C=C(C(=C1)N2C(OC(C2=O)=C(C)C)=O)F)Cl)OC3CCCC3
COCC(=O)N(N1CCOC1=O)c1c(C)cccc1C
C1=C(C=CC(=C1F)C2=CN=C(C=C2)C=3N=NN(N3)C)N4C(O[C@H](C4)CO)=O
N1(C(C(C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
N1(C([C@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
C1=C(C=CC(=C1F)C2=CN=C(C=C2)C=3N=NN(N3)C)N4C(O[C@H](C4)COP(O)(=O)O)=O
CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1
CCOC(=O)[C@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1
CCOC(=O)[C@@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1
CC1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C
C[C@@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C
C[C@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C
CC1(C(=O)NC(=O)O1)C
[H][C@]1(CC(=O)NO1)[C@H](N)C(O)=O
CN1C(=O)OC(C)(C)C1=O
maleimides (CHEBI:55417)
Definition: Compounds containing a cyclic dicarboximide skeleton in which the two carboacyl groups on nitrogen together with the nitrogen itself form a 1H-pyrrole-2,5-dione structure.
Example SMILES structures:
C1COCCN1C2=C(C(=O)N(C2=O)C3=CC=CC=C3Cl)Cl
CC1=CC=CC=C1N2C(=O)C(=C(C2=O)Cl)N3CCCCCC3
COC1=C(C=C(C=C1)CCNC2=C(C(=O)N(C2=O)CCC3=CC=CC=C3)Cl)OC
CC1CCCN(C1)C2=C(C(=O)N(C2=O)C3=CC=C(C=C3)OC)Cl
CC1=CC(=C(C=C1)N2C(=O)C(=C(C2=O)Cl)NCCO)C
CN1CCN(CC1)C2=C(C(=O)N(C2=O)C3CCCCC3)Cl
CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F
COC1=CC(=C(C=C1)OC)N2C(=O)C(=C(C2=O)Cl)N3CCCCC3
C1C2=C(CCC1)C(N(C2=O)C=3C=CC(=CC3)Cl)=O
N([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)C(CCOCCOCCOCCOCCNC(CCN4C(C=CC4=O)=O)=O)=O
O=C1NC(=O)C=C1
FC1=CC2=C3N(CCN(C2)C(=O)N2CCCCC2)C=C(C3=C1)C1=C(C(=O)NC1=O)C1=CN=C2C=CC=CN12
CC1(C)CC(CC(C)(C)N1[O])N1C(=O)C=CC1=O
N1([O])C(C(CC1(C)C)N2C(C=CC2=O)=O)(C)C
CCN1C(=O)CC(SC[C@H](N)C(O)=O)C1=O
CCN(CC)C1=CC=C2C(OC(=O)C(=C2C)C2=CC=C(C=C2)N2C(=O)C=CC2=O)=C1
O=C1N(C(=O)C=C1C(C)C)CCC(=O)O
O=C1OC(=O)C2=C1[C@@H](CC=3C(=O)NC(C3C[C@@H](C2)CC)=O)CCC
O=C1NC(=O)C(=C1O)C(=O)[C@]2([C@H]3[C@H](C=C([C@H]2CCC)C)C[C@H](C)CC3)C
O=C1NC(=O)C(=C1C(=O)C2C3[C@](O)(C=C[C@H]2C)C[C@H](C(=O)O)C[C@@H]3C)[C@H](C=C)CCCCC
O=C1NC(=O)C2=C1[C@@H](CC=3C(=O)NC(C3C[C@@H](C2)CC)=O)CCC
O=C1NC(=O)C2=C1CC(O)C2
O(N1C(O)=CC=C1O)C(=O)C2CCC(CC2)CN3C(=O)C=CC3=O
FC1=CC(Cl)=C(OCC#C)C=C1N1C(=O)C2=C(CCCC2)C1=O
O=C1C=CC(=O)N1CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45
Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
CC(C)=CC1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
CCN1C(=O)C=CC1=O
C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(NCCN4C(C=CC4=O)=O)=O
Brc1ccc(cc1)N1C(=O)C2=C(CCCC2)C1=O
O=C1CCC(=O)N1OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O
O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]cn1
Brc1ccc2c(c[nH]c2c1)C1=C(C(=O)NC1=O)c1c[nH]cn1
Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2cc(Br)ccc12
C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1=CC(=O)NC1=O
[H][C@]12CC[C@@]3(C)[C@@H](CC[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@H](O)CC[C@]21C)C1=CC(=O)NC1=O
N[C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(O)=O)C(O)=O
O=C1C=CC(=O)N1c1ccc2c(c1)oc(=O)c1ccccc21
Fc1ccc(cc1)N1C(=O)C(Cl)=C(Cl)C1=O
C1(=C(C2=CNC3=C2C=CC=C3)C(=O)NC1=O)C4=NC(N5CCN(CC5)C)=NC6=C4C=CC=C6
C1=C2C(CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]32[H])C)(NCCCCCCN5C(C=CC5=O)=O)[H])[H])[H])=CC(=C1)OC
N1C(C(=C(C1=O)NC2=CC=C(C(=C2)Cl)O)C3=CC=CC=C3[N+]([O-])=O)=O
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C(C=C(C=C4)Cl)Cl
CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54
CN(C)C1=C(C(=O)N(C1=O)C2=CC(=C(C=C2)Cl)Cl)Cl
C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54
C1=CC=C(C=C1)NC2=C(C(=O)NC2=O)C3=CN(C4=CC=CC=C43)CCCN5C=CN=C5
7-hydroxyisoflavones (CHEBI:55465)
Definition: A hydroxyisoflavone compound having a hydroxy group at the 7-position.
Example SMILES structures:
CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
Oc1ccc2c(c1)occ(-c1ccccc1)c2=O
C1=C(C(=O)C=2C=CC(O)=C(C2O1)CC=C(C)C)C=3C=CC(O)=CC3
O(C1=C(C=C2OC=C(C(=O)C2=C1)C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)O)C
ClC1=C(C=2C(=O)C3=C(OC2)C=C(O)C=C3)C=CC(Cl)=C1
COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O
COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O
COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
COC1=C(CC=C(C)C)C(=C(O)C=C1O)C1=COC2=CC(O)=CC=C2C1=O
COc1ccc(cc1)-c1coc2cc(O)c(OC)cc2c1=O
CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O
OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O
Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
CC(C)=CCc1c(O)ccc(c1O)-c1coc2cc(O)cc(O)c2c1=O
COc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O
COc1cc2c(cc1O)occ(-c1ccc(O)cc1)c2=O
OC1=CC=C2C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)=C1
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1occ(-c1ccc(O)cc1)c2=O
COc1cc2c(cc1O)occ(-c1cc3OCOc3cc1OC)c2=O
COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O
Oc1cc(O)c2c(c1)occ(-c1ccc3OCOc3c1)c2=O
COc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O
COc1c(O)cc(cc1CC=C(C)C)-c1coc2cc(O)ccc2c1=O
CC1(C)Oc2c(O)cc(cc2C=C1)-c1coc2cc(O)ccc2c1=O
CC(C)(O)CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O
CC(C)=CCc1c(O)c(O)ccc1-c1coc2cc(O)cc(O)c2c1=O
CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
CC(C)=CCc1c(O)c(CC(O)C(C)=C)c(O)c2c1occ(-c1ccc(O)c(O)c1)c2=O
CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O
COc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O
Cc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O
CC(C)=CCc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O
CC1(C)CCc2c(O)ccc(C3COc4cc(O)cc(O)c4C3=O)c2O1
CC1(C)Oc2c(O)cc(cc2C=C1)-c1coc2cc(O)cc(O)c2c1=O
Oc1cc(O)c2c(c1)occ(-c1ccc(O)c(O)c1)c2=O
CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O
Oc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O
COc1ccc(cc1O)-c1coc2cc(O)cc(O)c2c1=O
Oc1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O
COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O