MonarchInit/C3PO huggingface dataset:
hydroxyflavonoid (CHEBI:71968)
Definition: Any flavonoid in which one or more ring hydrogens are replaced by hydroxy groups.
Example SMILES structures:
O1[C@@H](OC=2C=3C[C@@H](O)[C@@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
S(OC=1C(O)=CC(C=2OC=3C4=C(C2O)C=C(OC4=CC(=O)C3)C)=CC1O)(O)(=O)=O
O1[C@@H](C[C@](C2=C1C=C(O)C=C2)(C3=C(O)C(C(=O)CCCCCCCCCCC)=C(O)C=C3O)[H])C4=CC=C(O)C=C4
S(OCC=1OC=2C3=C(C(O)=C(OC3=CC(=[OH+])C2)C4=CC(O)=C(O)C(O)=C4)C1)(O)(=O)=O
O1C(C(O)C(O)C(O)C1OC=2C=C3[O+]=C(C(O)=CC3=C(O)C2)C4=C(O)C(O)=C(O)C=C4)C(O)=O
O1C(OC=2C=C3[O+]=C(C(O)=CC3=C(O)C2)C4=CC(O)=C(O)C=C4)C(O)C(O)C(O)C1
[O+]1=C(C2=CC(O)=C(O)C(O)=C2)C=CC=3C1=CC(O)=CC3O
O1C=2C=3C(C=CC2C(=O)C=C1C4=CC(O)=CC=C4)=CC=CC3
O1C(C2=CC(O)=C(O)C=C2)=CC=C3C1=CC(=O)C=C3O
O1C(CC(C2=C1C=C(O)C=C2)C3=C(O)C(C(=O)CCCCCCCCCCC)=C(O)C=C3O)C4=CC=C(O)C=C4
O1[C@@H](CCC=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3
O1[C@@](CCC2=C1C(=C(O)C=C2C)C)(C3=CC=4OCOC4C=C3O)[H]
O1C(C2=C(O)C=CC(O)=C2)=CC(=O)C=3C1=CC=CC3
O1[C@@](CCC2=C1C(=C(O)C(=C2)C)C)(C3=CC=4OCOC4C=C3O)[H]
O1C(C(O)C(O)C(O)C1OC=2C=C3[O+]=C(C(O)=CC3=C(O)C2)C4=CC(O)=C(O)C=C4)C(O)=O
O1C(C2=CC(O)=CC(O)=C2)=CC(=O)C=3C1=CC=CC3
C1=CC(=CC(=C1)OS(O)(=O)=O)C2=C(C=C3C(C=C(C=C3O2)[OH2+])=O)O
O1C2=C3C(=C(C)C(=C2)O)[C@@H]([C@@H](C)O[C@@H]3C[C@@H]1C4=CC=C(O)C=C4)C
Cc1c(O)ccc2CC[C@H](Oc12)c1ccc(O)cc1
Oc1ccc(cc1)[C@@H]1CCc2ccc(O)cc2O1
C12=C(CC[C@H](O1)C3=CC=CC=C3)C=CC(=C2)O
C1(=CC(=O)C2=C(O1)C=C(O)C=C2)C=3C=CC=CC3
Oc1ccc(cc1)-c1ccc2c(O)cc(O)cc2[o+]1
Oc1ccc(cc1)-c1[o+]c2cc(O)c(O)c(O)c2cc1O
COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Oc1ccc2oc(cc(=O)c2c1)-c1ccccc1
CC(C)=CCc1cc([C@@H]2CCc3ccc(O)cc3O2)c(CC=C(C)C)c(O)c1O
[H][C@@]1(CC(=O)c2c(O)cc3O[C@]4(C[C@]([H])(c5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5O4)c3c2O1)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
[H][C@@]1(CC(=O)c2c(O)cc3O[C@]4(C[C@]([H])(c5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5O4)c3c2O1)c1ccc(O)c(O)c1)c1ccc(O)cc1
OC1Cc2ccccc2OC1c1ccccc1
aurones (CHEBI:72576)
Definition: Any member of the class of 1-benzofurans with an arylmethylidene substituent at position 2. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds.
Example SMILES structures:
C12=C(C(=C(C=C1)O)O)OC(C2=O)(O)CC3=CC(=C(C=C3)O)O
C=1C=C(C=CC1CC2(C(C3=C(C=C(C=C3O2)O)OC4C(C(C(C(CO)O4)O)O)O)=O)O)O
C=1C=C(C=CC1/C=C\2/C(C=3C=CC(=CC3O2)OC4C(C(C(C(CO)O4)O)O)O)=O)O
C1=CC=CC2=C1C(=O)/C(=C/C3=CC=C(C(=C3)O)O)/O2
O/1C=2C(=C(OC)C(O)=C(OC)C2)C(=O)\C1=C/C3=CC=C(OC)C=C3
O1C(O)(CC2=CC(O)=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3
Oc1cc2O\C(=C/c3ccccc3)C(=O)c2c2OCOc12
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(O)(C(=O)C3=C(O)C2)CC4=CC=C(O)C=C4)CO
O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(C(=O)C3C=C2)=CC4=CC=C(O)C=C4)C)C
O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(O)(C(=O)C3=C(O)C2)CC4=CC=C(O)C=C4)CO
O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(=O)C(OC3C=C(O)C2)(O)CC4=CC=C(O)C=C4)CO
Oc1cc(O)c2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
O1C(O)(CC2=CC=C(O)C=C2)C(=O)C=3C1=CC(O)=CC3O
O1C2=C(C(=O)C1=CC3=CC(OC)=C(O)C=C3)C=CC(O)=C2
O1C(O)(CC2=CC(O)=C(OC)C(O)=C2)C(=O)C=3C1=CC(O)=CC3O
O1C2=C(C(=O)C1=CC3=CC=4OCOC4C=C3)C=CC=5OC=CC25
O1C(OC)(CC2=CC=CC=C2)C(=O)C3=C1C4=C(OC=C4)C=C3
O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C3=C(O/C(/C3=O)=C/C4=CC(OC)=C(OC)C(OC)=C4)C=C(O)C2C)C
O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C3C(OC(C3=O)=CC4=CC=C(O)C=C4)=C(C(O)=C2)C)C
O1C(O)(CC2=CC(O)=C(O)C(O)=C2)C(=O)C=3C1=CC(O)=CC3O
O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=CC=CC2)/C=C/3\OC=4C(C3=O)=CC=CC4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
O/1C2=C(C(O)=C(C(O)=C2)C)C(=O)\C1=C\C3=CC(O)=C(O)C=C3
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3O/C(/C(=O)C3C=C2)=C\C4=CC(O)=C(O)C=C4)CO
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O/C(/C(=O)C3C=C2)=C\C4=CC(O)=C(O)C=C4)CO
O1C(C(O)C(O)C(O)C1OC=2C3=C(O/C(/C3=O)=C\C4=CC(O)=C(O)C(O)=C4)C=C(O)C2)CO
O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(C(=O)C3C=C2)=CC4=CC(O)=C(O)C=C4)COC(=O)C
O1C=2C(=C(OC)C=C3OC=CC23)C(=O)C1=CC4=CC=CC=C4
O1C=2C(C(=O)C1=CC3=CC=C(O)C=C3)=C(O)C=C(O)C2
O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C1=CC3=C(CC=C(C)C)C(O)=C(O)C=C3
O=C/1C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)C=C(O)C(=C2O\C1=C/C4=CC=C(OC)C=C4)OC
Oc1cc2O\C(=C/c3cc(Br)c(O)c(Br)c3O)C(=O)c2c(O)c1
O=C1c2ccccc2O\C1=C/c1ccccc1
Oc1ccc(\C=C2/Oc3cc(O)ccc3C2=O)cc1
COc1c2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2ccc1O
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)\C(Oc3c2)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Oc1ccc(\C=C2/Oc3c(ccc(O)c3O)C2=O)cc1O
COc1cc2O\C(=C/c3ccc(OC)c(OC)c3)C(=O)c2c(OC)c1
COc1cc2O\C(=C/c3ccc(OC)c(O)c3)C(=O)c2c(OC)c1
Oc1cc2OC(O)(Cc3ccc(O)c(O)c3)C(=O)c2c(O)c1
O=C1c2ccc3occc3c2O\C1=C/c1ccccc1
COC1=CC(=CC(=C1O)OC)C=C2C(=O)C3=C(C=C(C=C3O2)O)O
coumestans (CHEBI:72577)
Definition: Members of the class of benzofurochromene with a 6H-[1]benzofuro[3,2-c]chromene skeleton and its substituted derivatives. They are the 3,4-didehydroderivatives of pterocarpans.
Example SMILES structures:
COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
CC(C)=CCC1=C(C=CC=2C3=C(C=4C=CC(=CC4OC3=O)O)OC12)O
O1C2=C(C=3C1=CC=4OCOC4C3)C(OC=5C2=C(OC)C(O)=C(OC)C5)=O
O1C2=C(C=3C1=CC=4OCOC4C3)C(OC5=C2C=CC(O)=C5)=O
O1C(C=CC=2C1=CC=3OC4=C(C3C2)C(OC5=C4C=CC(O)=C5)=O)(C)C
O1C2=C(C=3C1=CC(O)=C(OC(=O)C)C3)C(OC=4C2=CC(O)=C(OC(=O)C)C4)=O
O1C2=C(C=3C1=CC=4OCOC4C3)C(OC5=C2C=C6C(OC=C6)=C5)=O
O1C(CC=2C1=CC=3OC(=O)C4=C(OC=5C4=CC=6OCOC6C5)C3C2)C=C
O1C(CCC2=C1C=C3C(OC(=O)C4=C3OC=5C4=CC=6OCOC6C5)=C2O)(C)C
O1C2=C(C3=C1C=C(O)C=C3)C(OC=4C2=C(O)C=C(O)C4)=O
O1C2=C(C=3C1=CC(O)=CC3O)C(OC4=C2C=CC(O)=C4)=O
O1C2=C(C3=C1C=C(O)C=C3)C(OC=4C2=CC(O)=C(O)C4)=O
O1C2=C(C=3C1=CC(OC)=C(OC)C3)C(OC4=C2C=CC(O)=C4)=O
O1C2=C(C3=C1C=C(OC)C=C3OC)C(OC4=C2C=CC(O)=C4)=O
O1C2=C(C3=C1C=C(O)C=C3)C(OC4=C2C=CC(OC)=C4)=O
O1C2=C(C3=C1C=C(OC)C=C3)C(OC4=C2C=CC(O)=C4)=O
O1C2=C(C=3C1=CC(O)=C(OC)C3)C(OC4=C2C=CC(O)=C4)=O
O1C2=C(C3=C1C=C(O)C=C3)C(OC4=C2C=CC(OC)=C4O)=O
O1C2=C(C=3C1=CC(OC)=CC3O)C(OC4=C2C=CC(O)=C4)=O
O1C2=C(C3=C1C=C(O)C=C3)C(OC4=C2C(OC)=CC(O)=C4)=O
O1C=2C3=C(OC(=O)C2C4=C1C=C(O)C=C4)C(CC=C(C)C)=C(O)C=C3
O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=O)C4=C(OC5=C4C=CC(O)=C5)C3C=C2)CO
O1C(C(O)C(O)C(O)C1OC2=CC=3OC(=O)C4=C(OC5=C4C=CC(O)=C5)C3C=C2)CO
O1C(C(O)CC=2C1=CC=3OC4=C(C3C2)C(OC5=C4C=CC(O)=C5)=O)(C)C
O1C(C(O)C(O)C2=C1C=C3OC(=O)C4=C(OC5=C4C=CC(O)=C5)C3=C2)(C)C
O1C(C=CC2=C1C=C3OC(=O)C4=C(OC5=C4C=CC(O)=C5)C3=C2OC)(C)C
O1C2=C(C=3C1=CC(O)=C(O)C3)C(OC=4C2=C(O)C=C(O)C4)=O
O1C=2C3=C(OC)C(=C(OC)C=C3OC(=O)C2C4=C1C=C(O)C=C4)CC=C(C)C
O1C2=C(C=3C1=CC(O)=C(O)C3)C(OC=4C2=C(C=CC4)C)=O
O1C2=C(C=3C1=CC=4OCOC4C3)C(OC5=C2C=CC(OC)=C5)=O
O1C2=C(C=3C1=CC=4OCOC4C3)C(OC5=C2C=CC(O)=C5OC)=O
O1C2=C(C=3C1=CC=4OCOC4C3)C(OC=5C2=CC(O)=C(OC)C5)=O
O1C2=C(C=3C1=CC=4OCOC4C3)C(OC=5C2=CC(OC)=C(O)C5)=O
O1C(CCC=2C1=CC=3OC(=O)C4=C(OC5=C4C=CC(O)=C5)C3C2)(C)C
O1C2=C(C=3C1=CC(OC(=O)C)=C(OC(=O)C)C3)C(OC4=C2C=CC(OC(=O)C)=C4)=O
Oc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21
COc1c(CC=C(C)C)c(O)cc2OCc3c(oc4cc(O)c(CC=C(C)C)cc34)-c12
COc1ccc-2c(OCc3c-2oc2c4C=CC(C)(C)Oc4c(O)cc32)c1
O=c1oc2ccccc2c2oc3ccccc3c12
CC(=O)Oc1ccc2c(c1)oc1c2c(=O)oc2cc(OC(C)=O)ccc12
COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12
CC(C)=CCc1cc2c3oc4cc(O)ccc4c3c(=O)oc2cc1O
CC1(C)CCc2c(O1)ccc1c2oc2c1c(=O)oc1cc(O)ccc21
rotenones (CHEBI:72581)
Definition: Members of the class of rotenoid which consists of a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton and its substituted products.
Example SMILES structures:
CC(=C)C1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC
O1[C@@]2([C@](C(=O)C3=C1C=4C[C@H](OC4C=C3)C(C)C)(C=5C(OC2)=CC(OC)=C(OC)C5)[H])[H]
O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C=4C1=C5C(OC(C=C5)(C)C)=C(OC)C4
O1C2C(C=3C(OC2)=CC(O)=C(OC)C3)C(=O)C4=C1C=5CC(OC5C=C4)C(CO)=C
O1C2C(O)(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C6=C(OC(C=C6)(C)C)C=C5
O1C2C(OC)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=C5OC=CC5=C4
O(C(C1OC2=C(C1)C=3OC4C(C(=O)C3C=C2)C=5C(OC4)=CC(OC)=C(OC)C5)(C)C)C6OC(C(O)C(O)C6O)CO
O1C(CC=2C=3OC4=C(C(=O)C3C(O)=CC12)C=5C(OC4OC)=CC(OC)=C(OC)C5)C(C)=C
O(C(C1OC2=C(C1)C=3OC4C(C(=O)C3C=C2)C=5C(OC4)=CC(OC)=C(OC)C5)(CO)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO[C@@H]7OC[C@H](O)C(O)C7O
O1C2C(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C=C6OC=CC6=C5
O1C2C(O)(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C=C6OC=CC6=C5
O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=C(OC)C=C4
O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=C5OC=CC5=C4
O1C2=C(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C(OC)=C6OC=CC6=C5
O1C2C(O)(C(=O)C3=C1C=4CC(OC4C=C3)C(CO)C)C=5C(OC2)=CC(O)=C(OC)C5
O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=5CC(OC5C=C4)C(C)=C
O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C5=C(OC(C=C5)(C)C)C=C4
O1[C@]2([C@](C=3C(OC2)=CC(OC)=C(OC)C3)(C(=O)C4=C1C=5C[C@@H](OC5C=C4)C(CO)=C)[H])[H]
O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C(=C(O)C=C4)CC=C(C)C
O(C(C1OC2=C(C1)C=3OC4C(C(=O)C3C=C2)C=5C(OC4)=CC(OC)=C(OC)C5)(CO)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
O1C2=C(C=3C(OC2OC)=CC=CC3)C(=O)C4=C1C=C(O)C(=C4O)C
O1C2C(C(=O)C3=C1C=4CC(OC4C=C3)C(CO)C)C=5C(OC2)=CC(OC)=C(OC)C5
O1C(C=CC=2C=3OC4=C(C=5C(OC4)=CC(OC)=C(OC)C5)C(=O)C3C=CC12)(C)C
O1C2C(C(=O)C3=C1C=4CC(OC4C=C3)C(O)(CO)C)C=5C(OC2)=CC(OC)=C(OC)C5
O1C2C(C(O)C3=C1C4=C(OC=C4)C=C3)C=5C(OC2)=CC(OC)=C(OC)C5
O1C2C(O)(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C(OC)=C6OC=CC6=C5
O1C2C(O)(C(O)C3=C1C=4CC(OC4C=C3)C(CO)=C)C=5C(OC2)=CC(OC)=C(OC)C5
O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C(=C(O)C=C4)C(O)=O
O1C2=C(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C=C6OC=CC6=C5
O1C2C(O)(C=3C(OC2O)=CC(OC)=C(OC)C3)C(=O)C=4C1=CC(OC)=CC4O
O1C2C(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C5=C(OC=C5)C=C4O
[H][C@@]1(CC2=C3O[C@]4([H])COC5=C(C=C(OC)C(OC)=C5)[C@]4([H])C(=O)C3=CC=C2O1)C(C)=C
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1
[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1c(O)cc3OC(C)(C)C(O)C(OC)c3c1O2
COc1c2O[C@@H]3COc4cc5OCOc5cc4[C@@H]3C(=O)c2cc2ccoc12
COc1cc2OCC3Oc4cc(O)ccc4C(=O)C3c2cc1OC
CC(C)C1=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
CC(=CCC1=C(C=CC2=C1O[C@@H]3COC4=CC(=C(C=C4[C@@H]3C2=O)OC)OC)O)C
CC(C)C1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC
[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3OC(C)(C)C=Cc3c1O2
polyunsaturated fatty aldehyde (CHEBI:72692)
Definition: Any fatty aldehyde containing more than one double or triple bond located at any position in the aliphatic chain.
Example SMILES structures:
C(\C=C/C=C/CCC)CCCCCCCC([H])=O
C([H])(=O)/C=C/C=C/C=C/CC
CC(=C(C(=C(C(=C(C(=O)[H])[H])[H])[H])[H])[H])[H]
C/C=C/C=C/C=C/[C@H](C/C=C/C=O)O
C(/C=C/C=C/CCCCC)=O
O=C\C=C\C=C\C=C\C=C\C
O=CCCC/C=C/C=C/C
O=CCCCC/C=C/C=C/C=C/C=C/CC
O=CCCCCCCC/C=C/C\C=C\CCCCC
O=C\C=C\C=C\CCC
O=C\C=C\CCCCCCCCC/C=C\CCCC
O=C\C=C\C=C\C/C=C\CCCCC
O=C\C=C\C\C=C\CCCCC
O=C\C=C\C=C\CCCCCC
O(C(=O)/C=C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=O)\C)/C)C
O=C\C=C\CC/C=C\CCCCC
O=C\C=C\C=C\CCCCCCC
O=C/C=C\C(CCCCCCCCCC)=C
O=C/C=C\C=C\CCCCCCCCCC
O=CCCCCCCC=CCC=CCCCCC
O=CCCCCCC/C=C/C/C=C\C/C=C/CC
O=CCCCCCCCC/C=C/C=C/C=C/C
O=CCCCCCCCC/C=C/C=C/C=C\C
O=CCC\C=C\C=C\CCC/C=C\CCCC
O=CCCCCC/C=C\CC/C=C\C=C\CC
O=CCCCCCCCCCC#C/C=C\CC
O=CCC\C=C\C=C\CCC\C=C\CCCC
O=CCCCCCCCC/C=C/C=C\CCC
O=CCCCCCCC/C=C/C/C=C/C/C=C/CC
O=CCC/C=C\C/C=C\CC
O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C
O=C\C=C\C=C\C\C=C\CCCCC
O=C/C=C/C#CC#CC#CC
O=CCCCCCCC/C=C\C/C=C\C/C=C\CC
O=C\C=C\C=C\C=O
O=C/C=C/C=C\CC
O=C\C=C\C=C\C=C\CCCC
O=CCCCCCCCCC/C=C\C=C
O=C\C(=C\C(\C)=C\C)\C
O=C\C=C\C=C\C\C=C\CC
O=CCCCCCCCCC/C=C/C=C
O=CCC\C=C\CCC/C=C\CCCC
O=C/C=C\C=C\C=O
[H]C(=O)C([H])=C([H])C([H])=C([H])C([H])=C([H])CC
[H]C(=O)\C=C\C=C\C=C/CC
O=CCC/C=C/C=C
O=C\C=C\CC/C=C/C
O=C/C=C/C=C\CCC
O=C\C=C\CC/C=C\C
O=C\C=C\CCCC=C
O=CCCC/C=C/C=C
O=C\C=C\C=C\C/C=C\CC
O=C\C=C\C=C/C/C=C\CC
O=CCCCCCCC/C=C/C=C/CCCC
O=CCCCCC/C=C\CC\C=C\CCCC
O=CCCCCCCC/C=C\C=C\CCCC
O=CCCCCCCCC\C=C/C=C\CCC
O=CCCCCCCCCC/C=C\C=C/CC
O=CCCCCC/C=C\CC/C=C\CCCC
O=CCCCCCCC/C=C\C=C/CCCC
O=CCCCCCCCCC/C=C\C=C\CC
O=CCCCCCC/C=C/C/C=C\CCCC
O=CCCCCCCC/C=C/C=C\CCCC
O=CCCCCCCCCC/C=C/C=C\CC
O=CCC\C=C\C=C/CCCCCCCCC
O=CCCCC/C=C/CCC/C=C\CCCC
O=CCCCC/C=C/CCC/C=C/CCCC
O=CCCCCCCCCC/C=C/C=C/CC
O=C/C=C/C=C\C=C/CC
O=C/C(=C/CCCCCC/C=C\C/C=C\CCCCC)/CCCCC/C=C\CCCCCCCC
O=C/C(=C/CCCCCC/C=C\CCCCCCCC)/CCCCCCCCCCCCC
O=C/C(=C\CCCCCC/C=C\C/C=C\CCCCC)/CCCCCCCCCCCCC
O=C/C(=C/CCCCCC/C=C\CCCCCCCC)/CCCCC/C=C\C/C=C\CCCCC
O=C/C(=C/CCCCCC/C=C\C/C=C\CCCCC)/CCCCC/C=C\C/C=C\CCCCC
O=C/C(=C/CCCCCC/C=C\CCCCCCCC)/CCCCC/C=C\CCCCCCCC
O=C/C(=C/CCCCCCCCCCCCCC)/CCCCC/C=C\C/C=C\CCCCC
O=C/C=C/C=C/C=C/C=C/C=C/[C@H](O)C/C=C\C
O=C/C=C/C=C/C=C/C=C/C=C/C=C/C/C=C\C
O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O
O=C/C(=C/CCCCCCCCCCCCCC)/CCCCCCCCCCCCCCC
O=CCC[C@H](CC/C=C\CC/C=C\CCCCC)C
O=C/C(=C/CCCCCCCCCCCCCC)/CCCCC/C=C\CCCCCCCC
O=C/C(=C/CCCCCC/C=C\C/C=C\CCC)/CCCCCCCCCCCCCCC
O=C(C#CC#CCCCCCCCCCC)CC=O
O=C/C=C/C=C\CCCCC
C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)=C\C=C\C=C\C=C\C
O=CC=CCCC=CCC
[H]C(=O)C=C([H])CCCCCCCC([H])=CCC
[H]C(=O)CCCC([H])=CCC=C([H])CCCCC
CC\C=C/C\C=C/C\C=C/CCCCCCC=O
CC\C=C/C\C=C/CC=O
C(/C=C/C=C/C)([H])=O
O=C\C=C/C=C/CCCC
HEPE (CHEBI:72799)
Definition: A long-chain polyunsaturated fatty acid that is any icosapentaenoic acid bearing a single hydroxy substituent. An oxidation product of icosapentaenoic acid metabolism.
Example SMILES structures:
C(\CC)=C\C/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)O
C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O
C(=C\C=C\[C@H](CCCC(O)=O)O)\C/C=C\C/C=C\C/C=C\CC
OC(C/C=C\CCCC(O)=O)/C=C/C=C\C/C=C\C/C=C\CC
O[C@@H](CCCC(O)=O)[C@@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)C/C=C\CC
OC(C/C=C\C/C=C\CCCC(O)=O)/C=C/C=C\C=C\C(O)CC
O[C@@H](C/C=C\C/C=C\CCCC(O)=O)/C=C/C=C\C/C=C\CC
OC(CC)/C=C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(O)=O
O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/C(=O)C/C=C\C=C\[C@@H](O)CC
O[C@H](C/C=C\C/C=C\CC)/C=C/C=C\C/C=C\CCCC(O)=O
O[C@H]([C@H](O)/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(O)=O)CC
O[C@@H](CCCC(O)=O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@@H](O)C(O)C
O[C@@H](CCCC(O)=O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@@H](O)CCO
OC(CCCC(O)=O)C(O)/C=C/C=C/C=C/C\C=C/C=C\C(O)CC
OC(CCCC(O)=O)\C=C\C=C\C=C\C(O)C\C=C/C=C\C(O)CC
OC(C/C=C\CCCC(O)=O)/C=C/C=C\C/C=C\C=C\C(O)CC
O[C@H](C/C=C\CCCC(O)=O)/C=C/C=C\C/C=C\C/C=C\CC
O[C@@H](C/C=C\C/C=C\C/C=C\CC)/C=C/C=C\CCCC(O)=O
O[C@@H]([C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCC(O)=O)C/C=C\CC
O[C@H](CCCC(O)=O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C=C\[C@H](O)CC
S([C@H]([C@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\C/C=C\CC)C[C@H](N)C(=O)NCC(O)=O
OC(C/C=C\C/C=C\CCCCC)\C=C/C=C/C/C=C\C(O)=O
C(\CC)=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O
C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O
C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CC)O
C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O
C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)O
C(\CC)=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)O)O
homoflavonoid (CHEBI:73233)
Definition: Any organic heteropolycyclic compound characterized by addition of an extra carbon atom to the C6-C3-C6 backbone of the flavonoid skeleton. They are commonly found in the genus Ophioglossum.
Example SMILES structures:
COC1=CC2=C(C=C1)[C@H]([C@@H](CO2)CC3=CC(=C(C=C3)OC)OC)O
COC1=CC2=C(C=C1)C(=O)C(CO2)CC3=CC(=C(C=C3)OC)OC
COC1=C(C=C(C=C1)C=C2COC3=CC=CC=C3C2=O)OC
C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)OC(=O)[C@@H](NC(OC(C)(C)C)=O)CC=4C=CC=CC4)OC)OC)OC)OC
C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)O)OC)O)OC)O
O1CC(CC2=CC=C(O)C=C2)C(=O)C3=C1C(OC(=O)C)=C(OC)C=C3O
O1CC(CC2=CC=C(O)C=C2)C(=O)C=3C1=C(O)C(OC)=C(OC)C3O
O1CC(CC2=CC=C(O)C=C2)C(=O)C=3C1=CC(O)=CC3O
O1CC(CC2=CC(O)=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3OC
O1CC(CC2=CC=C(O)C=C2)C(=O)C3=C1C(O)=C(OC)C=C3O
O1CC(CC2=CC(O)=C(OC)C=C2)C(=O)C=3C1=CC(O)=CC3O
O1CC(CC2=CC(O)=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3OC
O1CC(CC2=CC=C(O)C=C2)C(=O)C3=C1C(OC)=C(OC)C=C3O
O1CC(C(O)C2=C1C=C(OC)C=C2)CC3=CC(OC)=C(OC)C=C3
O1CC(CC2=CC=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3
O1C[C@@H](CC2=CC=3OCOC3C=C2)C(=O)C=4C1=C(C(O)=C(C4O)C)C
O=C1C2=C(C(O)=C(O)C=C2OC3=C1C=C(/C(/O)=C\4/C(=O)C5=C(C(O)=C(O)C=C5OC4)C(=O)O)C(=C3C(=O)C)C)C(=O)O
Oc1cc(O)c2c(c1)oc1-c3ccc(O)c(O)c3COc1c2=O
CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO
CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO
CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO
CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO
OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(-c3ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c3)c(CO)c4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
OCc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1
OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc2-c4ccc(O)c(O)c4COc2c3=O)[C@H](O)[C@@H](O)[C@@H]1O
O[C@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1
O[C@@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1
Oc1ccc2C(=O)[C@H](Cc3ccc(O)c(O)c3)COc2c1
Oc1ccc(C[C@@]2(O)COc3cc(O)ccc3C2=O)cc1
COc1ccc-2c(COc3c-2oc2c(OC)c(OC)ccc2c3=O)c1O
Cc1c(O)cc2occ(Cc3ccc4OCOc4c3)c(=O)c2c1O
COc1ccc(Cc2coc3cc(O)c(C)c(O)c3c2=O)cc1
Cc1c(O)c(C)c2occ(Cc3ccc4OCOc4c3)c(=O)c2c1O
COc1ccc(Cc2coc3c(C)c(O)c(C)c(O)c3c2=O)cc1
Cc1c(O)cc2OCC(Cc3ccc4OCOc4c3)C(=O)c2c1O
COC1=CC2=C(C=C1)C(=O)C(=CC3=CC(=C(C=C3)OC)OC)CO2
N-acylurea (CHEBI:74266)
Definition: A member of the class of ureas that has the general formula R-CO-NH-CO-NH2 or R-CO-NH-CO-NH-CO-R', formally derived by the acylation of one or both of the nitrogens of a urea moiety.
Example SMILES structures:
C1C(=NC(=O)S1)NNC2=NC(=O)C(S2)CC(=O)NC(=O)N
CC1=C(SN=N1)C(=O)NC(=O)NC2=CC(=C(C=C2)F)Cl
COC1=CC=CC=C1NC(=O)NC(=O)C2=CC=CC=C2
CC1=CC(=C(N1CC(C)C)C)C=C(C#N)C(=O)OCC(=O)NC(=O)NCC=C
C1C2CC3(CC1CC(C3)C2)NC(=O)NC(=O)CCl
COC1=NC=CC(=C1C(=O)NC(=O)NC2=CC=CC=C2)C(F)(F)F
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
P(=CC(NC(N)=O)=O)(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
CC/C(=C/C)/C(=O)NC(N)=O
C(C(NC(N)=O)=O)(CC=C)C(C)C
CCC(C(C(NC(=O)N)=O)CC)C
C(C(NC(N)=O)=O)(CC)(CC)Br
C(C(NC(NC(C)=O)=O)=O)(CC)(CC)Br
C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)OCC
C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)O
OC(=O)[C@@H]1CC(=O)NC(=O)N1
O=C(NC(=O)N)C(C)C(O)=O
CNC(=O)NC(=O)C(O)=O
OC(=O)C1CC(=O)NC(=O)N1
OC(=O)[C@H]1CC(=O)NC(=O)N1
[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1
C=1(F)C(C(=O)NC(=O)NC2=CC(Cl)=C(C(=C2)Cl)OC3=NC=C(C=C3Cl)C(F)(F)F)=C(F)C=CC1
Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c1
Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1
Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\N=C(/C2CC2)c2ccc(Cl)cc2)cc1
Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\N=C(\C2CC2)c2ccc(Cl)cc2)cc1
Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F
FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl
Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F
FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1
NC(=O)NC(=O)c1ccccc1
CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O
CC(C)C(Br)C(=O)NC(N)=O
CC(C)[C@@H](Br)C(=O)NC(N)=O
CC(C)[C@H](Br)C(=O)NC(N)=O
CN1CC(O)N(C1=O)c1nnc(s1)C(C)(C)C
O-acyl-L-carnitine (CHEBI:75659)
Definition: An O-acylcarnitine in which the carnitine component has L-configuration.
Example SMILES structures:
O(C(=O)CCC/C=C/CCCCCCCC)[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
O([C@@H](C[N+](C([2H])([2H])[2H])(C)C)CC([O-])=O)C(=O)CC
O[C@@](C([N+](CC(=O)CCC)(C)C)([2H])[2H])(CC([O-])=O)[2H]
C([C@@H](CC([O-])=O)OC(CCCC)=O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
[C@H](OC(CCCC(=O)O)=O)(C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C)CC(=O)[O-]
[C@H](OC(CCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C[C@H](CC(=O)O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O
CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCC\C=C\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC(O)=O
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCC\C=C/CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(C)CCCC(C)CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCCCC(=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
[C@H](OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]
CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(C)CCCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C\C=C\C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\C=C\C(O)=O
CCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCC(O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCC\C=C/CCCCCC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)C=C
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CC(O)=O
CC(C(O)=O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\C=C\CC(O)=O
C\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(CC(O)=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCC(O)=O
CCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC(O)=O
C([C@@H](CC([O-])=O)OC(CC(CC)O)=O)[N+](C)(C)C
2-hydroxy fatty acid anion (CHEBI:76176)
Definition: A hydroxy fatty acid anion obtained by deprotonation of the carboxy group of any 2-hydroxy fatty acid.
Example SMILES structures:
O[C@H]([C@@H](CC)C)C([O-])=O
OC(C(CC)C)C([O-])=O
C(CCCCCC)CC(C(=O)[O-])O
OC(CCCCCC)C([O-])=O
C(C(C([O-])=O)O)C(C)C
OC(CCCC)C([O-])=O
C(CCCCCCCC(C(=O)[O-])O)CC
C(C(C(CCCCCCCCC)O)O)(=O)[O-]
C(CCCCCCC=C(C(=O)[O-])O)CC
C(\CCCCCCC(C(=O)[O-])O)=C\CCCCCCCC
C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)[O-]
C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)[O-])O
C(C(CCCCCC/C=C\CCCCCC)O)(=O)[O-]
CC(C)C(O)(O)C([O-])=O
CC(C)(O)C([O-])=O
C(CCCCCCCCCCCC(C(=O)[O-])O)CCCCCCC
C(CCCCCCCCCCCC(C(=O)[O-])O)CCCCCCCCCCCCC
C(CCCCCCCCCCCC)CCCCCCC[C@H](C([O-])=O)O
[O-]C(=O)[C@H](O)CC
[O-]C(=O)[C@H](O)CCCC
[O-]C(=O)[C@H](O)CCCCCC
[O-]C(=O)[C@H](O)C(CC)C
[H]C(C=C)=C(O)C([O-])=O
CC(C)C[C@@H](O)C([O-])=O
CC[C@H](C)[C@@H](O)C([O-])=O
C(CCCCCCCC)CCCCCCC[C@H](C([O-])=O)O
C(CCCCCCCC)CCCCCCC[C@@H](C([O-])=O)O
[H]\C(C=C)=C(/O)C([O-])=O
CCC(O)C([O-])=O
CCCCCCCCCCCCCCC(O)C([O-])=O
O\C(=C/C=C)C([O-])=O
CC[C@H](O)C([O-])=O
CCCCCCCCCCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCCCC[C@H](O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O
CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)C([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)C([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCC\C=C/CCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCC[C@H](O)C([O-])=O
omega-hydroxy fatty acid anion (CHEBI:76307)
Definition: A hydroxy fatty acid anion obtained by deprotonation of the carboxy group of any omega-hydroxy fatty acid; major species at pH 7.3.
Example SMILES structures:
OCCCCCCCCCC([O-])=O
C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCCCO
C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)[O-]
C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O
C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCO)O
C1(CCCCCCCC(=O)[O-])C(CCCCCCCCO)O1
[C@H]1(CCCCCCCC(=O)[O-])[C@@H](CCCCCCCCO)O1
[C@@H]1(CCCCCCCC(=O)[O-])[C@H](CCCCCCCCO)O1
C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)[O-]
C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)[O-]
C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1
C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC([O-])=O)O1
C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC([O-])=O)O1
C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1
[O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O
C(CCCCCCCCCCCCCCO)CCCCC([O-])=O
C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCO
C(CC/C=C\CCCCCCO)CCCCC([O-])=O
[O-]C(CCCC(/C=C/C=C\CCCCCCCCCO)=O)=O
OCCCCCC([O-])=O
OCCCCCCCCCCCC([O-])=O
C(CCCCCCCCCCO)CCCCC([O-])=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
OCCCCCCCCCCCCCCCCCCCCCC([O-])=O
OCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
OCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
OCCCCCCCCCCCCCCCC(O)CC([O-])=O
OCCCCCCCCCC(O)CC([O-])=O
OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O
OCCCCCCCCCCCCCC([O-])=O
OCCCCCCCC\C=C/CCCCCCCC([O-])=O
CC(CO)CCCCCCCCCCCCCC([O-])=O
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O
OCCCCCCCCCCCCCCC([O-])=O
OCCCCCCCCCCCCCCCCCC([O-])=O
C(/C=C\C=C\[C@H](CCCCCO)O)=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)O
C(\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC([O-])=O)O
C(=O)([O-])CCCC(/C=C/C=C\C/C=C\C/C=C\CCCCCO)O
C(\CC(/C=C/C=C\C/C=C\CCCCCO)O)=C\CCCC([O-])=O
C(=C\C(C/C=C\CCCCCO)O)/C=C\C/C=C\CCCC(=O)[O-]
C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCCO
[O-]C(CCCCCCCCCCC(CCCCCCO)O)=O
[O-]C(CCCCCCC/C=C\C[C@@H](CCCCCCO)O)=O
C(\CCO)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])O
2-lysophosphatidic acid (CHEBI:76629)
Definition: Any member of the class of lysophosphatidic acids which has a free hydroxy group at the 2-position of the glycerol moiety.
Example SMILES structures:
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(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)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C\C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
P(OCC(O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)(O)(O)=O
P(OCC(O)COC(=O)CCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC(C)C)(O)(O)=O
[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)OCC(O)COP(O)(O)=O
CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
O(C[C@H](COP(=O)(O)O)O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
O[C@H](COC(=O)CCCCCCCCCCCCCCCCCS)COP(O)(O)=O
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(O)=O
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(O)=O
C(CCCCCC)CCC(=O)OC[C@H](COP(O)(=O)O)O
CCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
N-sulfonylurea (CHEBI:76983)
Definition: A urea in which one of the hydrogens attached to a nitrogen of the urea group is replaced by a sulfonyl group. The N-sulfonylurea moiety is a key group in various herbicides, as well as in a number of antidiabetic drugs used in the management of type 2 diabetis mellitus.
Example SMILES structures:
CCCCCN(C(=O)NC(=O)NC1C2CC3CC1CC(C2)C3)S(=O)(=O)C
S1C=CC(=C1C(O)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O
O=C(NS(CC=1C=CC=CC1C(O)=O)(=O)=O)NC2=NC(=CC(=N2)OC)OC
C=1(N(C(N(N1)C(NS(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)N(C)C)=N1
C1=CC=C(C(=C1C(O)=O)S(NC(NC2=NC(=NC(=N2)N(C)C)OCC(F)(F)F)=O)(=O)=O)C
ClC1=CC=C(S(=O)(=O)NC(=O)NCC(=O)C)C=C1
ClC1=CC(=C(OC)C=C1)C(=O)NC[C@@H](C2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C
ClC1=CC(=C(OC)C=C1)C(=O)NC[C@](O)(C2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C
S(NC(=O)N1C(N(C(=N1)OC)C)=O)(C2=C(SC=C2C(=O)OC)C)(=O)=O
S(NC(=O)N1C(N(C(=N1)OC)C)=O)(C2=C(SC=C2C(=O)O)C)(=O)=O
C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)C(=O)O)(=O)=O)=O)OCC)NC
C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)C(=O)OC)(=O)=O)=O)OCC)NC
C=1(C(NC=2C=C(C=CC2)CO)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O
C=1(C(NC=2C=C(C(=CC2)O)C)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O
C=1(C(NC=2C=C(C=CC2)C(O)=O)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O
C1=C(N=C(N=C1OC)NC([N-]S(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C(Cl)=NN2C)C2=NOC[C@@H](C)O2)=N1
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C(Cl)=NN2C)C2=NOC[C@H](C)O2)=N1
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C(Cl)=NN2C)C2=NOCC(C)O2)=N1
COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2I)=N1
CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(=O)NC1=C2CCCC2=CC2=C1CCC2
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
O=C(NS(CC=1C=CC=CC1C(OC)=O)(=O)=O)NC2=NC(=CC(=N2)OC)OC
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)Cl)(=O)=O)=O)OC)C
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl
CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O
Cc1cnc(cn1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1
C1(=CC(=NC(=N1)NC(NS(C=2N(N=CC2C3=NN(N=N3)C)C)(=O)=O)=O)OC)OC
C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(O)=O)(=O)=O)=O)Cl
COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1
CC1=CC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2C(O)=O)=N1
C1=CC=C(C(=C1C(OC)=O)S(NC(NC2=NC(=NC(=N2)N(C)C)OCC(F)(F)F)=O)(=O)=O)C
S1C=CC(=C1C(OC)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O
COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)C(F)(F)F
C1(=NC(C)=NC(OC)=N1)N(C(=O)NS(C=2C(C(O)=O)=CC=CC2)(=O)=O)C
CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1
C=1(C(NC=2C=C(C=CC2)C)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O
C=1(NC(NS(C=2C(=CC=CC2)OCCCl)(=O)=O)=O)N=C(OC)N=C(N1)C
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
long-chain primary fatty alcohol (CHEBI:77396)
Definition: A long-chain fatty alcohol in which the hydroxy group is attached to a methylene (CH2) group.
Example SMILES structures:
CC(=O)O[C@H](CC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO
C(/C=C(/CCC=C(C)C)\C)C\C(\C)=C\CC\C(\C)=C\CC/C(/C)=C/CC\C(=C\CO)\C
C(CCCCCCCCCCCCCCC)O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
CCCCCCCCCCCCCCCCCC(=O)OCCO
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO
OCCCCCCCCCCCCCCCCO
OCCCCCCCCCCCCCCCC=O
CCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCO
C(CCCCCCCCC)CCCCCCCCO
CCCCCCCCCCCCCO
CCC\C=C/C=C/CCCCCCCCCO
CCCCCC\C=C/CCCCCCCCCCO
CCCCCCCC\C=C/CCCCCCCCO
CCCCC\C=C/C\C=C/CCCCCCCCO
CCCCCC\C=C/CCCCCCCCO
CCCCCCCCCCCCCCCCCCCCO
CCCCCCCC\C=C/CCCCCCCCCCCCO
CCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCO
CC(C)CCCCCCCCCCO
CCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCO
CC\C=C/C\C=C/C\C=C/CCCCCCCCO
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCO
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCO
CCCCCCCCCCCCCCCCCCCCCO
CCCC\C=C/CCCCCCCCCCCCO
CC(C)CCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCO
delta-lactam (CHEBI:77727)
Definition: A lactam in which the amide bond is contained within a six-membered ring, which includes the amide nitrogen and the carbonyl carbon.
Example SMILES structures:
O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[H])C=6C2=CC=CC6)[H]
O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C/C(/[C@](C5)(C3=CC1)[H])=C/CO)[H])C=6C2=CC(=C(C6)OC)OC)[H]
O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC=CC6)[H]
O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC(=C(C6)OC)OC)[H]
O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)([C@]3([C@@H](C1)O)[H])[H])=C\CO)[H])C=6C2=CC=CC6)[H]
O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)([C@]3(CC1)[H])[H])=C\CO)O)C=6C2=CC=CC6)[H]
C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O
C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O
[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H]
[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C(=C6)OC)OC)=O)[H])[H])[H])[H]
[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])O)[H])[H]
[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C=C6)O)=O)[H])[H])[H])[H]
[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC(=C6)O)=O)[H])[H])[H])[H]
[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN([C@H](C2)O)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H]
C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
C1[C@@]2(N3C(C[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])=O)[H]
OC([C@H]1NC([C@](CC1)(CN)O)=O)=O
C[C@H]([C@H](NC([C@H]1NC([C@](CC1)(CN)O)=O)=O)C(=O)O)O
O(C1N(C(=O)C(O)C(C1C2=CC=CC=C2)C3=CC=CC=C3)C)C
O([C@H]1N(C(=O)[C@@H](O)[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3)C)C
C1(OC2=C(O1)C(=O)NC(C)=C2)C(=O)CC(C)C
CC1=CC(=O)[C@]2([C@H](O2)C(=O)CC(C)C)C(=O)N1
CC1=CC(=O)[C@@]2([C@@H](O2)C(=O)CC(C)C)C(=O)N1
COC1=CC(=O)N(C)[C@@H](O)[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N
[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2
ClC1=C(Cl)C(=CC=C1)N1CCN(CCCCOC2=CC=C3CCC(=O)NC3=C2)CC1
O=c1cccc2[C@@H]3C[C@@H](Cn12)[C@H]1CCCN1C3
O=C1CCc2cccc3CCN1c23
C1=CC(N[C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@](CC4)(C(NC(C)(C)C)=O)[H])C)[H])[H])[H])C)[H])=O
C=1C(N[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](CC[C@]4([C@]3([H])CC2)[H])(C(=O)NC5=CC(=CC=C5C(F)(F)F)C(F)(F)F)[H])C)[H])[H])=O
CC(C)(C)OC(=O)N1CCCCC1=O
NC1CCCNC1=O
O=C1CCCCN1
CCc1cccc(C)c1N1C(C)COCC1=O
O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2
O=C1CC(=O)c2ccccc2N1
O=C(O)C1CCCC(=O)N1
BrCCCCN1CCCCC1=O
S1S[C@@]23N(C(=O)[C@]14N(C2=O)[C@]5(C(C4)=COC=C[C@@H]5OC(=O)C)[H])[C@]6(C(C3)=COC=C[C@@H]6O)[H]
C=1(C=C2C(=CC1)CCC(N2COC(CCCCCCCCCCC)=O)=O)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
monoalkylglycerophosphocholine (CHEBI:78196)
Definition: A glycerophosphocholine that is glycero-3-phosphocholine bearing a single alkyl substituent at an unspecified position (sn-1, sn-2, or sn-3).
Example SMILES structures:
[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O
[C@@H](COCCCCCCCCCC/C=C\CCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O
[C@](CO/C=C/CCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
[C@](CO/C=C\CCCCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
[C@](CO/C=C\CCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCC(OC)C/C=C\CCCCCCCCCCC)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCCC/C=C\CCCC)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCCCCCCCCCCCC)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCCCCCCCC)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCC)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCC)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCC=C)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCC/C=C/CCCCCC)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCC/C=C\CCCCCC)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCCCCCCCCC)(O)=O
P(OCC[N+](C)(C)C)(OCC(OCCCCCCCCCCCCCCCC)CO)([O-])=O
P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCCCCCCCCCC)([O-])=O
P(OC[C@H](OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)CO)(OCC[N+](C)(C)C)([O-])=O
CCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C
CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
CCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
[C@@H](COCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O
CCCCCCCCCCCCCCCCO[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
CCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
CCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
CCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
[C@@H](CO/C=C\CCCCCC/C=C\CCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O
C([C@@](CO/C=C\CCCCCCCCCCCCCCCC)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C
O(CC(COP(OCC[N+](C)(C)C)(=O)[O-])O)CCCCCCCCCCCCCCCCCC
fatty acid ethyl ester (CHEBI:78206)
Definition: A fatty acid ester that is the carboxylic ester obtained by the formal condensation of a fatty acid with ethanol.
Example SMILES structures:
CCC[C@H](O)CC(=O)OCC
CCC[C@@H](O)CC(=O)OCC
[H]C(C)=C([H])C(C)C(=O)OCC
CCCC(=O)CC(=O)OCC
O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CC
CCOC(=O)C(C)\C=C\C
CCOC(=O)C(C)\C=C/C
CCCC(O)CC(=O)OCC
CCOC(=O)C[C@@H](C)O
CCOC(CC(C)C)=O
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC
C(=C/C=C\CCCCC)\C(OCC)=O
[H]C(C)=CC([H])=CC(=O)OCC
CCCCCCCCCCCCCC(=O)OCC
CCOC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
CCOC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CCCCCCCCCCCCCCCCCCCC(=O)OCC
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC
CCCCCCCCCC\C=C/CCCCCCCC(=O)OCC
CCCCCC\C=C/CCCCCCCCCCCC(=O)OCC
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC
CCOC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
CCCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC
CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC
CCCCCCCCCCCCCCCC(=O)OCC
CCCCCC\C=C/CCCCCCCC(=O)OCC
CCOC(=O)CCCC\C=C/C\C=C/C\C=C/CC=C
CCCCCCCCCCCCCCCCCC(=O)OCC
CCOC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CCCCCCCC\C=C/CCCCCCCC(=O)OCC
CCCCCC\C=C/CCCCCCCCCC(=O)OCC
CCOC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CCCCCC(=O)OCC
CCCCCCC(=O)OCC
CC(CCCCCCCC(=C(C(=O)OCC)[H])[H])C
C(CCCCCCCC(=C(C(=O)OCC)[H])[H])C
CCOC(=O)CCCC=C
CCOC(=O)C(C)C
CCCCCC=CCC(=O)OCC
CCCCCCC\C=C\C(=O)OCC
CCCCCC=CC(=O)OCC
CCOC(=O)CCCCCCCC=C
CCCCCCCC(=O)OCC
CCCCCCCCCCCC(=O)OCC
CCCCCCCCCCC(O)CC(=O)OCC
O(C(CCCCCCCCC)=O)CC
CCCCCCCCC(=O)OCC
CCCC=CC(=O)OCC
CCOC(=O)CC=CCC
CCCC=CCCC(=O)OCC
C(C(=O)OCC)C(C)O
CCCCC(=CC(OCC)=O)[H]
CCOC(=O)C(C)CC
pyrimidinecarboxylic acid (CHEBI:78574)
Definition: Any pyrimidine that bears one or more carboxylic acid substituents.
Example SMILES structures:
CCCCSC1=NC(=O)C=C(N1)C(=O)O
CCOC(=O)C1=C(NC(=S)NC1C2=CC=C(O2)C3=C(C(=CC=C3)Cl)C)C
CCOC(=O)C1=C(NC(=O)NC1C2=C(C=CC(=C2)C)C)CNCC3=CC=C(C=C3)C
CC1=C([C@H](NC(=O)N1CC2=CC=CO2)C3=CC=C(C=C3)Br)C(=O)OC
CC1=C(C(NC(=S)N1)C2=CC=C(O2)C3=CC(=CC=C3)Cl)C(=O)OC
CCOC(=O)C1C(N(C(=S)N=C1C)C(=O)C)C2=CC=C(C=C2)Cl
CCOC(=O)C1=CN=C(N=C1NC2CCCCC2)N3C(=CC(=N3)C)C
CCOC(=O)C1=C(NC(=S)NC1C2=CC=CO2)C
CCCCSC1=NC=C(C(=N1)N)C(=O)OCC
CN1C(=O)C=C(NC1=O)C(=O)NN=CC2=CC=C(C=C2)F
CCOC(=O)C1=CN=C(N=C1NC2=CC=C(C=C2)O)N3C(=CC(=N3)C)C
CCOC(=O)C1=CN=C(N=C1N2CCOCC2)N3C(=CC(=N3)C)C
CCOC(=O)C1=CN=C(N=C1N)SCC2=NC(=NC(=N2)NC3=CC=CC=C3)N
CCOC(=O)C1=C(NC(=O)NC1C2=CC(=C(C=C2)O)O)CS(=O)(=O)C3=CC(=C(C=C3)F)C
CC1=C(C(NC(=O)N1C)C2=CC=CC=C2Cl)C(=O)OCC(C)C
CCOC(=O)C1=CN=C(NC1=O)N2C(=O)C=C(N2)C
C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CNC(=O)NC2=O)Br
CCOC(=O)C1=CN=C(N=C1N)SCC2=NC(=NC(=N2)NC3=CC=C(C=C3)C)N
CCOC(=O)C1=CN=C(N=C1N)SCC2=NC(=NC(=N2)NC3=CC=C(C=C3)F)N
CC1=CC(=NC(=N1)C(=O)NN=C(C)C2=CC=CC=C2)C
OC(=O)c1cc(=O)[nH]c(=O)[nH]1
OC(=O)[C@@H]1CC(=O)NC(=O)N1
OC(=O)c1c[nH]c(=O)[nH]c1=O
O=C1N(C(=O)NC(=O)C1=O)C(O)=O
S=C1NC(N)=C(C=N1)C(O)=O
OCC[N+](C)(C)C.O=C1NC(=CC(=O)N1)C([O-])=O
OC(=O)C1=CN=C(O)N=C1O
O=C(O)C1=NC=C(CCC=C)C=C1
O=C(OC)C1=NC=C(CCCCCCCCCCC2=CN=C(C(=O)OC)C=C2)C=C1
O=C(OC)C1=NC=C(CCCCCCCCC2=CN=C(C(=O)OC)C=C2)C=C1
O=C(OC)C1=NC=C(CCCCCCCCCCC2=CN=C(C(=O)O)C=C2)C=C1
O=C(OC)C1=NC=C(CCCC)C=C1
O=C(O)C1=NC=C([C@H](O)C2=CC=CC=C2)C=C1
O=C(OC)C1=NC=C(CCCCCCCCCC[C@H](O)C)C=C1
O=C(OC)C1=NC=C(CCCCCCCCCCC(=O)C)C=C1
O=C(OC)C1=NC=C(CCC=C)C=C1
O=C(OC)C1=NC=C([C@H](O)C2=CC=CC=C2)C=C1
O=C(OC)C1=NC=C([C@H](O)[C@@H](O)C)C=C1
O=C(OC)C1=NC=C([C@H](O)[C@@H](OC(=O)C)C)C=C1
O=C(O)C1=NC=C(CC2=CC=C(O)C=C2)C=C1
O=C(OC)C1=NC=C(C2OC2C)C=C1
O=C(O[C@H]([C@@H](O)C)C)C1=NC=C(CCCC)C=C1
O=C(O[C@@H]([C@@H](O)C)C)C1=NC=C(CCCC)C=C1
O=C(O[C@H]([C@H](O)C)C)C1=NC=C(CCCC)C=C1
O=C(O[C@@H]([C@H](O)C)C)C1=NC=C(CCCC)C=C1
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O
OC(=O)C1CC(=O)NC(=O)N1
OC(=O)[C@H]1CC(=O)NC(=O)N1
CCCC1=CN=C(C=C1)C(=O)O
(omega-1)-hydroxy fatty acid (CHEBI:78954)
Definition: A hydroxy fatty acid that is a straight-chain fatty acid in which one of the hydrogens attached to the carbon adjacent to the terminal methyl group (i.e. at the (omega-1) position) is replaced by a hydroxy group.
Example SMILES structures:
OC(CCCC(=O)O)C
C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O
C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O
C(CCCCCCC(C)O)CCCCC(O)=O
C1(CCCCCCCC(=O)O)C(CCCCCCC(O)C)O1
C(CCCCCCCCCCCCCCC(O)=O)CCC(C)O
OC(C)CCCCCCCCCCCCCCCCCCC(=O)O
OC(CCCCCCC/C=C\CCCCCCC(C)O)=O
C(=C\C/C=C\CCCC(C)O)\CCCCCCCC(=O)O
C[C@@H](O)CC(O)=O
C[C@H](O)CC(O)=O
OC(CCC/C=C\C/C=C\C/C=C\CCCCC(O)=O)C
CC(O)CC(O)=O
CC(O)CCCCCCCCCC(O)=O
CC(O)CCCCC(O)=O
C[C@@H](O)CCCCC(O)=O
C[C@H](O)CCCCC(O)=O
C[C@@H](O)CCCC\C=C\C(O)=O
C[C@@H](O)CC\C=C\C(O)=O
C[C@@H](O)CCCCCCC(O)=O
C[C@@H](O)CCCC(O)=O
C[C@@H](O)CCC\C=C\C(O)=O
C[C@@H](O)CCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCC(O)=O
C[C@@H](O)CCCCCCCC(O)=O
CC(O)CCCCCC\C=C\C(O)=O
CC(O)CCCCCCCCC(O)=O
CC(O)CCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCC(O)=O
C[C@@H](O)CCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCC(O)=O
C[C@@H](O)CCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCC(O)=O
CC(O)CCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCC(O)=O
C[C@@H](O)CCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCCC(O)=O
C[C@@H](O)CCCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCCCC(O)=O
C[C@@H](O)CCCCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCCCCC(O)=O
C[C@@H](O)CCCCCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCCCCCC(O)=O
C[C@@H](O)CCCCCCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCCCCCCC(O)=O
C[C@@H](O)CCCCCCCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCCCCCCCC(O)=O
C[C@@H](O)CCC(O)=O
C[C@@H](O)CCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCCCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
C[C@@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
CC(O)\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
CC(O)CCCCCCCCCCCCCC(O)=O
divalent inorganic anion (CHEBI:79388)
Definition: Any inorganic anion with a valency of two.
Example SMILES structures:
[O-][Se]([O-])(=O)=O
[S--]
[O-]S([S-])(=O)=O
[O-]S([O-])(=O)=O
[H]P([O-])([O-])=O
[O-]S([O-])=O
[O-][Mn]([O-])(=O)=O
O[As]([O-])[O-]
[H]OP([O-])[O-]
[H]P([O-])(=O)OP([H])([O-])=O
[N--][H]
[O]P([O-])[O-]
[O]P([O-])([O-])=O
[O]OP([O-])([O-])=O
[O-][Cr]123([O-])OO1.O2O3
[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O
OI(O)(O)([O-])([O-])=O
[H]O[Mn]([O-])([O-])=O
[H]O[V]([O-])([O-])=O
[O-][Cr]([O-])(=O)=O
[O-][Mo]([O-])(=O)=O
[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O
[H]O[Sb]([O-])([O-])=O
[O-][Re]([O-])(=O)=O
OP([O-])([O-])=O
OP([O-])(=O)OP(O)([O-])=O
[O-][W]([O-])(=O)=O
O[Si](O)([O-])[O-]
OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O
[B]1234[B]567[B]118[B]229[B]33%10[B]454[B]656[B]711[B]557[B]23([B-]8915)[B-]%10467
OP([O-])([O-])=[Se]
OP([O-])([S-])=S
OP([O-])([O-])=S
[Zn-2](Cl)(Cl)(Cl)Cl
monovalent inorganic anion (CHEBI:79389)
Definition: Any inorganic anion with a valency of one.
Example SMILES structures:
[Br-]
[O-]N=O
[I-]
[F-]
[O-]Cl=O
[O-][N+]([O-])=O
[Cl-]
[O-][Mn](=O)(=O)=O
[N-]=O
[H]P([H])([O-])=O
[O-]Cl
[O-]Br(=O)=O
[O-]I(=O)=O
[O-]I=O
[O-]I
O[As](O)[O-]
[O-][Br](=O)(=O)=O
[O-]Br=O
[O-]Br
[H]OP([O-])O[H]
[H][N-][H]
[NH-]O
[H]OP([O])([O-])=O
O[P][O-]
[H]OP([O])[O-]
[H]OP([O-])(=O)O[O]
[O]P([O-])[O-]
[B][O-]
[O-]F
[At-]
[O-]P(=O)=O
OP(O)(=O)OP(O)([O-])=O
O=[P-]
[H]O[Cr](=O)(=O)O[Cr]([O-])(=O)=O
[H]O[Cr]([O-])(=O)=O
OI(O)(O)(O)([O-])=O
[H]P([O-])(O[H])=O
[H]P(O)(=O)OP([H])([O-])=O
[H]O[Te]([O-])=O
[H]O[Mn]([O-])(=O)=O
[H]O[Mn]([O-])(=O)O[H]
[H]O[V]([O-])(=O)O[H]
[H]O[Mo]([O-])(=O)=O
[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O
[H]O[W]([O-])(=O)=O
[H]O[Te]([O-])(=O)=O
[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]
[H]O[Sb]([O-])(=O)O[H]
[H]OP([O-])(=O)O[H]
[O-]P=O
[O-][F+][O-]
O[Si](O)(O)[O-]
OP(O)(=O)OP(O)(=O)OP(O)([O-])=O
[O-]Cl(=O)(=O)=O
[O-]Cl(=O)=O
[O-]I(=O)(=O)=O
[O-][Re](=O)(=O)=O
[O-][Fe]=O
aliphatic nitrile (CHEBI:80291)
Definition: Any nitrile derived from an aliphatic compound.
Example SMILES structures:
OC[C@H]1O[C@@H](O[C@@]2(C[C@@H](O)C=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O
O1C2=C(C(C3CCC=CC3)C(=C1N)C#N)C(=O)CC(C2)(C)C
C(C#N)C(C(=O)O)N
C([C@@H](C#N)C)C
N[C@@H](CC#N)C(O)=O
CC(C)CC#N
C=CCC#N
COC1=CC(=O)N(C)[C@@H](O)[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N
CCC#N
NCCC#N
NC(CCC#N)C(O)=O
CC(N)C#N
N[C@@H](CCC(=O)NCCC#N)C(O)=O
C=CC#N
NC(CCC(O)=O)C#N
C(C#N)(C)C
CS(=O)(=O)CC#N
N#CCC#N
[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@@H](C[C@@]21[H])C#N)C(C)=O
CC#N
CCN(CC)C(=O)CC#N
N[C@@H](CCC(O)=O)C#N
N[C@H](CCC(O)=O)C#N
C[C@H](N)C#N
C[C@@H](N)C#N
CCCC#N
CCC(C)C#N
BrCC(Br)(CCC#N)C#N
C\C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N
[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)CC#N
O=C1CCC(C1)C#N
N#CCNCC#N
OC(=O)CNCC#N
CCCC(N)C#N
C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N
ClC(Cl)C#N
BrC(Br)C#N
ClC(Cl)(Cl)C#N
C(CCCCS(C)=O)CCCC#N
C(CCCCS(C)=O)CCC#N