mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[N+]1(C)CCC[C@H]1C([O-])=O</smiles> is an amino acid betaine that is L-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It has the role of plant metabolite. It has the role of food component. It has the role of human blood serum metabolite. Its functional parent is L-prolinium.  It is also related to or classified as alkaloid . It is also related to or classified as N-methyl-L-alpha-amino acid, amino-acid betaine.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)O</smiles> is an azo compound that is azobenzene in which one phenyl group is substituted at position 4 by a hydroxy group, while the other phenyl group is substituted at position 2 by a carboxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has a role as a MALDI matrix material. It is an azo compound, a member of phenols and a monocarboxylic acid. It derives from an azobenzene.
The molecule <smiles>CCOP(=S)(OCC)SCCl</smiles> is chlormephos. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organochlorine insecticide, organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)C3=C4C(=CSC4=NC=N3)C5=CC=CC=C5</smiles> is 4-(5,6-dimethyl-1-benzimidazolyl)-5-phenylthieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)F</smiles> is 1-(4-fluorophenyl)-4-hydroxy-3-pyrazolecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(C4=CC=C(C(O)=C4)O)=O)=O)[C@H]([C@H]3O)O</smiles> is 3,4-dihydroxybenzoyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CC(C)(C)C2=CC=CC(NC(=O)C3=CN(C)N=C3C(F)F)=C12</smiles> is A member of the class of indanes that is indane substituted by methyl groups at positions 1,1 and 3R and by a [3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl]amino group at position 4. It is a fungicide that is a Complex II succinate dehydrogenase inhibitor, which is a functional part of the tricarboxylic acid cycle and linked to the mitochondrial electron transport chain. It exhibits high efficacy against major plant diseases including Brown Rust on wheat, Net Blotch on barley, and Black Scurf on potato. It has the role of fungicide. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazoles, organofluorine pesticide, indanes.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by removing two protons from the phosphate group of arbutin 6-phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3</smiles> is N-[(5S,6S,9S)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)[C@H]1CCC[NH2+]1</smiles> is an optically active form of prolinium having D-configuration. It has the role of human metabolite. It is a conjugate acid of D-proline. It is also related to or classified as prolinium .
The molecule <smiles>O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1</smiles> is an inorganic anion that is a linear coordination complex of gold(I) bound to two thiosulfate ligands. It is also related to or classified as gold coordination entity, trivalent inorganic anion, inorganic anion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](CCC([O-])=O)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> is L-glutamyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC1=CC(CCCCC)=CC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(3-pentylphenyl)amino]octyl moiety at O-1. It has the role of epitope. It is also related to or classified as alpha-galactosylsphingamide.
The molecule <smiles>S(C=1N=CC=CC1C(=O)N)C</smiles> is 2-(methylthio)nicotinamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCN1C(=CC=N1)C(=O)NC2=NC=C(C=C2)Cl</smiles> is N-(5-chloro-2-pyridinyl)-2-ethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@H](O)[C@]1([H])C(C)(C)CCC[C@@]23C</smiles> is A sesquiterpenoid that is (1R,3aR,4S,8aS)-1,5,5,8a-tetramethyldecahydro-1,4-methanoazulene substituted by a hydroxy group at position 9S. It has the role of insect attractant. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>Oc1c(Cl)cc(Cl)c(Cl)c1O</smiles> is 3,4,6-trichlorocatechol. It is a conjugate acid of 3,4,6-trichlorocatechol(1-). It is also related to or classified as trichlorocatechol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@H](O5)OP(=O)(O)OC[C@@H]6[C@H]([C@@H]([C@@H]([C@H](O6)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)CO)O)O)CO)O)O)CO)O)O)O)O)O</smiles> is a polymannosidic phosphodiester in which one secondary phosphoryl is linked as mannose 6-phosphate and the other as alpha-hemiacetal phosphate. It is a mannan derivative and a polysaccharide phosphate.
The molecule <smiles>OC[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is L-xylulose 1-phosphate. Its functional parent is L-xylulose. It is also related to or classified as xylulose phosphate.
The molecule <smiles>C[C@@H](O)CSCCS([O-])(=O)=O</smiles> is conjugate base of (R)-2-hydroxypropyl-CoM. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](CC4=CNC5=C4C=CC=C5)N)=O)=O)[C@H]([C@H]3O)O</smiles> is L-tryptophyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O[C@@H]%14O[C@H](CO)[C@@H](O[C@@H]%15O[C@H](CO)[C@H](O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14NC(C)=O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O[C@@H]%14O[C@H](CO)[C@@H](O[C@@H]%15O[C@H](CO)[C@H](O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14NC(C)=O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a nonacosasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tridecasaccharide units via (1->3) and (1->6) glycosidic linkages. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>COC1=C(C=CC(=C1)C=C2CCC(=CC3=CC(=C(C=C3)O)OC)C2=O)O</smiles> is 2,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-1-cyclopentanone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)O)O)O)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O</smiles> is A tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a conjugate acid of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-).   It is also related to or classified as tetrasaccharide . It is also related to or classified as monocarboxylic acid, carbohydrate acid.
The molecule <smiles>CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl</smiles> is chlorfenvinfos. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as dichlorobenzene . It is also related to or classified as organic phosphate, organochlorine insecticide, organophosphate insecticide, organochlorine acaricide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and icosanoyl (arachidoyl) respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:3. It derives from an alpha-linolenic acid and an icosanoic acid.
The molecule <smiles>CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A derivative of beta-D-glucuronic acid in which a methyl group is present at the anomeric position. Its functional parent is beta-D-glucuronic acid. It is also related to or classified as D-glucuronic acid.
The molecule <smiles>C=12C(=C3C(=C(C(=CC3=CC1C[C@H](OC2=O)C[C@@H](C[C@@H](CCCCCO)O)O)OC)C4=C(C5=C(C=6C(O[C@@H](CC6C=C5C=C4OC)C[C@@H](C[C@@H](CCCCCO)O)O)=O)O)O)O)O</smiles> is A binaphthopyran resulting from the oxidative coupling at position 8 of two molecules of monapinone E. Its functional parent is monapinone E. It is also related to or classified as binaphthopyran, naphtho-alpha-pyrone.
The molecule <smiles>[SiH3]C1=CC=CC=C1</smiles> is an organosilicon compound that is benzene in which a hydrogen is replaced by a silyl group. It has the role of reducing agent. It is also related to or classified as benzenes, organosilicon compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O</smiles> is A 3-oxo Delta(4)-steroid that is 3-oxochola-4,6-dien-24-oic acid carrying an additional hydroxy group at the 12alpha-position. Its functional parent is chola-4,6-dien-24-oic acid. It is a conjugate acid of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 12alpha-hydroxy steroid.
The molecule <smiles>CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl</smiles> is flufenerim. It is also related to or classified as organochlorine insecticide, pyrimidinamine insecticide, organofluorine insecticide, aminopyrimidine.
The molecule <smiles>C1[C@H]([C@@H]1N)C2=CC=CC=C2.Cl</smiles> is a hydrochloride obtained by combining (1R,2S)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1R,2S)-tranylcypromine(1+). It is an enantiomer of a (1S,2R)-tranylcypromine hydrochloride.
The molecule <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])C[C@H]([C@]([C@@H]4[N+]#[C-])(C)C=C)Cl)[H])=CN3</smiles> is A hapalindole that is hapalindole U in which the pro-R hydrogen at position 8 has been replaced by a chlorine. It is produced by the cyanobacterium Fischerella ambigua. It is also related to or classified as hapalindole . It is also related to or classified as isocyanide . It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1</smiles> is fenazaquin. It has the role of acaricide. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor. It is also related to or classified as quinazolines.
The molecule <smiles>C=1(C(=CC=CC1Cl)Cl)C=2C(=C(C=CC2)O)O</smiles> is A hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2,6-dichlorophenyl group. Its functional parent is biphenyl-2,3-diol. It is also related to or classified as dichlorobenzene . It is also related to or classified as hydroxybiphenyls . It is also related to or classified as catechols .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O</smiles> is 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. Its functional parent is chol-4-en-24-oic acid. It is a conjugate acid of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate. It is also related to or classified as 7alpha-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 12alpha-hydroxy steroid.
The molecule <smiles>COC1=CC2=C(C=C1)C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C=CC(=C9)OC)C1=C(C=C8CCN7)OCO1</smiles> is an isoquinoline alkaloid that is a dimer of 10-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an aromatic ether, a biaryl, an isoquinoline alkaloid, a member of isoquinolines and an oxacycle. It derives from a (-)-annonaine.
The molecule <smiles>C12=C(C=3C(=CC(=CC3C=C1C[C@H](OC2=O)C[C@@H](C[C@@H](CCCCCO)O)O)OC)O)O</smiles> is A naphthopyran that is 3,4-dihydronaphtho[2,3-c]pyran-1-one which is substituted by a (2R,4R)-2,4,9-trihydroxynonyl group at position 3 and a methoxy group at position 7. Published in Acta Pharm. Sin. B, 2013, 3, 163-166. See also J. Antibiot., 2011, 64, 503-508.  It is also related to or classified as primary alcohol . It is also related to or classified as delta-lactone . It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as naphtho-alpha-pyrone, aromatic ether.
The molecule <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])CC[C@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3</smiles> is A hapalindole that is hapalindole H in which the octahydronaphthalene ring junction carbons both have S configuration instead of R. It is also related to or classified as hapalindole . It is also related to or classified as isocyanide . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>CCCCCCCCCNC(=O)CCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(hexanoylamino)-8-(hexylamino)-8-oxo-octyl moiety at O-1. It has the role of epitope. It is also related to or classified as alpha-galactosylsphingamide.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]</smiles> is an organic cation obtained by protonation of the six free amino groups of neomycin C; major species at pH 7.3. It is a conjugate acid of neomycin C. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C.O</smiles> is Glycodeoxycholic Acid (hydrate). It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N</smiles> is a dipeptide formed from two L-methionine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-methionine.
The molecule <smiles>CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> is A member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has the role of xenobiotic. It has the role of radioopaque medium. It has the role of environmental contaminant. It is a conjugate acid of amidotrizoic acid anion.   It is also related to or classified as organoiodine compound . It is also related to or classified as acetamides, benzoic acids.
The molecule <smiles>[H]C(C=C)=CC(O)=O</smiles> is A pentadienoic acid with the double bonds at positions 2 and 4. It is a conjugate acid of penta-2,4-dienoate. It is also related to or classified as pentadienoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=CC(=CC2=C1C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O)N(CC)CC</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome. It is also related to or classified as organic cation, xanthene dye.
The molecule <smiles>[C@@H](O)(P(O)(=O)[O-])C[NH3+]</smiles> is A (2-amino-1-hydroxyethyl)phosphonate zwitterion that has (R)-configuration; major microspecies at pH 7.3. It is also related to or classified as (2-amino-1-hydroxyethyl)phosphonate zwitterion .
The molecule <smiles>CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)S(C)(=O)=O</smiles> is an member of the class of biphenyls that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups. Its functional parent is 2,2',5,5'-tetrachlorobiphenyl.  It is also related to or classified as dichlorobenzene . It is also related to or classified as sulfone . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1cc2ccc(=O)oc2cc1O</smiles> is A  hydroxycoumarin that is umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light. It has the role of antioxidant. It has the role of ultraviolet filter. It has the role of plant metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as purine ribonucleoside triphosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and 9Z-octadecenoyl (oleoyl) respectively. It is a conjugate acid of a 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>C=1(C(C(C(C(C(C)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of colupulone(1-). It is also related to or classified as beta-bitter acid .
The molecule <smiles>C1(C(C[C@H](C(=O)[O-])[NH3+])=O)=CC=C(C(=C1N)O)C</smiles> is zwitterionic form of 3-hydroxy-4-methyl-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. Its functional parent is 3-hydroxy-D-kynurenine zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1cccc(OC)c1N2C(C)=O)[C@@]34[H]</smiles> is an indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1. It is also related to or classified as indole alkaloid.
The molecule <smiles>CCOC(=O)C=C1N(C(=O)CS1)CC(=O)NC2=CC=CC=C2OC(F)F</smiles> is 2-[3-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-4-oxo-2-thiazolidinylidene]acetic acid ethyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C(=O)C)[C@@H](N)C[C@H]1N)[C@H]3OC[C@](O)([C@H](NC)[C@H]3O)C</smiles> is 6'-Oxo-G418. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CCOC1=CC(CCC(C)=O)=CC=C1O</smiles> is A methyl ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by ethoxy and hydroxy groups, respectively. It is a preservative with antimicrobial activity and a good safety profile that has been approved for use in cosmetics. It is structurally similar to zingerone, a phytochemical found in the root of the ginger plant Zingiber officinale. It has the role of antimicrobial cosmetic preservative. It has the role of antibacterial agent. It has the role of antifungal agent. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, methyl ketone.
The molecule <smiles>N[C@@H](Cc1nc(I)[nH]c1I)C(O)=O</smiles> is an iodoamino acid that is L-histidine in which the imidazole ring is substituted by iodine at positions  2- and 5(4). It is also related to or classified as iodoamino acid, non-proteinogenic L-alpha-amino acid, L-histidine derivative.