mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C(C(C(C(/C=N/O)O)O)O)O)O</smiles> is a pentol consisting of 1-(hydroxyimino)hexane with five hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is an aliphatic aldoxime, a pentol and an aldohexose derivative.
The molecule <smiles>CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)[O-].C(CO)[NH3+]</smiles> is an organoammonium salt that is the ethanolamine salt of piroctone. It has a role as an antiseborrheic and a drug allergen. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains an ethanolaminium(1+) and a piroctone.
The molecule <smiles>CC1=CNN=C1</smiles> is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4. It has a role as an antidote, a protective agent and an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor. It derives from a hydride of a 1H-pyrazole.
The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)N)O)O</smiles> is a hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring. It has a role as a human metabolite. It is a hydroxyphenylalanine, a tyrosine derivative and a non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@@]1(O[C@H](C)\C=C\[C@@]2(O)[C@H](CO)CC(=O)CC2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Lauroside B. It has the role of metabolite. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)OC(=O)C</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of 19-O-acetylhoerhammericine. The major species at pH 7.3. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19-acetoxy group on CHEBI:144372. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-O-acetylhoerhammericine.
The molecule <smiles>C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O</smiles> is a third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections. It has a role as an antibacterial drug and a drug allergen.
The molecule <smiles>[H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)CCCC2=C</smiles> is Atractylenolide III. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O</smiles> is a tertiary alcohol and a quaternary ammonium ion. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug.
The molecule <smiles>C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O</smiles> is a tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. It is a member of benzoic acids and a tetracarboxylic acid.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C=C[C@@H]3C=C[C@@H](O)CCC[C@@H](C1)O)CC(C)C</smiles> is Phomopsisin C. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>O=C(N1[C@H](CN(C(=O)/C=C/C2=CC=CC=C2)[C@H](C1)CC3=CC=CC=C3)CC4=CC(OC)=C5OCOC5=C4)/C=C/C6=CC=CC=C6</smiles> is Hancockiamide I. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N</smiles> is an amino cyclitol glycoside that is 4,6-diaminocyclohexane-1,2,3-triol having a 2,6-diamino-2,6-dideoxy-alpha-D-glucosyl residue attached at position 1 and a beta-D-ribosyl residue attached at position 2. It is an antibiotic produced by Streptomyces ribosidificus (formerly S. thermoflavus). It has a role as a metabolite, an antimicrobial agent and an antibacterial drug. It is an amino cyclitol glycoside and an aminoglycoside antibiotic. It is a conjugate base of a ribostamycin(4+).
The molecule <smiles>[H][C@@]12[C@H](CC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)(C)O)OC(C)=O</smiles> is (1R,2E,4R,7E,10S,11S,12R)-10-acetoxy-18-hydroxy-2,7-dolabelladiene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Ponceau S. It is a conjugate base of a Ponceau S (acid form).
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1OCC2=CC[C@@H]3[C@@](C2=C1)(CCC[C@@]3(C(=O)O)C)C</smiles> is Oidiodendronic acid. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an alpha-D-Galp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-D-Galp-(1->6)-D-Galp .
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O</smiles> is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide. It is a conjugate acid of a c-GMP-AMP(2-).
The molecule <smiles>[H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)(C)O</smiles> is (1R,2E,4R,7E,11S,12R)-18-hydroxy-2,7-dolabelladiene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC(=O)C1=NCCCC1</smiles> is a tetrahydropyridine compound, bearing an acetyl group in the 6-position. It has a role as a Maillard reaction product. It is a tautomer of a 6-acetyl-1,2,3,4-tetrahydropyridine.
The molecule <smiles>[O-]C(=O)\C=C\C=C\C([O-])=O</smiles> is A muconate that is the dianion obtained by the deprotonation of both the carboxy groups of trans,trans-muconic acid. It has the role of human xenobiotic metabolite. It is also related to or classified as muconate . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C1=CC=C2C(=C1)C=C(N2)/C=C/C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-2-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)NO</smiles> is conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine having an anionic carboxy group and protonated amiino and guanidino groups. It is the principal microspecies present at pH 7.3. It is a conjugate acid of a N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine.
The molecule <smiles>[H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)=C</smiles> is rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[C@H]1CC[C@@]2([C@H]1C[C@@H](CCC2=C)C(=C)C)OO</smiles> is a guaiane sesquiterpenoid that is guaia-10(15),11-diene substituted by a alpha-hydroperoxy group at position 1. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a guaiane sesquiterpenoid and a peroxol.
The molecule <smiles>C/C(=N\\N=C(N)N)/C=N/N=C(N)N</smiles> is a hydrazone obtained by formal condensation of the two carbonyl groups of methylglyoxal with the primary amino groups of two molecules of aminoguanidine. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It is a hydrazone and a member of guanidines. It derives from a methylglyoxal and an aminoguanidine. It is a conjugate base of a mitoguazone(2+).
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucoypranose and D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 25-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5alpha-cholane.
The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)CC[C@@]2(O)C(C)C</smiles> is rel-(1R,3E,7E,11R,12R)-12-Hydroxy-3,7-dolabelladiene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)C(=O)[O-]</smiles> is trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an imidazolyl carboxylic acid anion. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid.
The molecule <smiles>C1=C[C@@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCC\C=C/CCCCCCCC([O-])=O</smiles> is A tetradecenoate that is the conjugate base of myristoleic acid. It has the role of plant metabolite. It is also related to or classified as tetradecenoate .
The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)(C)O</smiles> is 2-((1S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulen-1-yl)propan-2-ol. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O</smiles> is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage. It has a role as an epitope.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O</smiles> is an optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-HIV agent, an anti-obesity agent, a bacterial metabolite, a hypoglycemic agent, a hepatoprotective agent and a plant metabolite.
The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C=C(CCCCC)C=C4C[C@@H]3O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Bequinostatin B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C</smiles> is the pteridine that is lumazine substituted with methyl groups at C-6 and -7 and with a 1-D-ribityl group on N-8. It has a role as an Escherichia coli metabolite and a cofactor. It derives from a lumazine and a ribitol. It is a conjugate acid of a 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-sn-glycerol.
The molecule <smiles>[H][C@]12CC\C(C)=C\C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2</smiles> is (1S,4S,5S,12R,15S)-15-Isopropenyl-4,9,12-trimethyl-5-oxa-tricyclo[10.3.0.0(4,6)]pentadec-9-ene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-])NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)[NH3+]</smiles> is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-6. It is the major species at pH 7.3. It is a conjugate base of a beta-casomorphin-6 (human).
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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino pentasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy groups at positions 2 and 3 of the mannosyl residue have been glycosylated by beta-D-xylopyranosyl and  alpha-D-mannopyranosyl residues respectively. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide, carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1</smiles> is marmesin.  It is also related to or classified as tertiary alcohol . It is also related to or classified as psoralens.
The molecule <smiles>[H][C@]12CC\C(C)=C/C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2</smiles> is rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O)O</smiles> is a trisaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted to the corresponding alpha-D-glucopyranoside, while that at position 1 has been converted into the corresponding beta-D-glucopyranoside. It is an oligosaccharide, a trisaccharide, an alpha-D-glucoside and a beta-D-glucoside.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)[O-])O)O</smiles> is a polyanionic polymer obtained by global deprotonation of all the carboxy groups of (1->4)-beta-D-mannuronic acid; major species at pH 7.3. It is a carbohydrate acid anion and a polysaccharide acid oxoanion. It is a conjugate base of a poly[(1->4)-beta-D-mannuronic acid].
The molecule <smiles>Cc1ccc(cc1)S([O-])(=O)=O</smiles> is an  arenesulfonate oxoanion that is the conjugate base of toluene-4-sulfonic acid. It is also related to or classified as arenesulfonate oxoanion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NC1=CC=C(C=C1)C=O)C</smiles> is 4-Acetamidobenzaldehyde. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CCC(=O)[O-])O)O)O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-succinyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-succinyl-ADP-D-ribose.
The molecule <smiles>[H][C@]12CC\C(C)=C\C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2</smiles> is (1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C(CCCO)CC/C=C/C(=O)O</smiles> is a monounsaturated fatty acid that is (2E)-non-2-enoic acid in which one of the hydrogens at position 9 is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>S1C2=C(N(C=O)C)C(=O)NC2=CSC1</smiles> is Pyrroloformamide C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexacosanoylglycine.
The molecule <smiles>[O-]C(=O)c1ccc(Cl)c(Cl)c1</smiles> is A chlorobenzoate obtained by deprotonation of the carboxy group of 3,4-dichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate.
The molecule <smiles>CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O</smiles> is a member of the class of prostaglandins B that is prosta-8(12),13-dien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B1(1-).
The molecule <smiles>CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C</smiles> is a member of the class of phenothiazines that is perazine substituted by a ethylsulfanyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines and a N-methylpiperazine. It derives from a perazine.
The molecule <smiles>[H][C@]12C[C@@]3(C)[C@H](C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2)OC(C)=O</smiles> is (1R,3S,4S,7E,11S,12S,14S)-14-Acetoxy-3,4-epoxy-7,18-dolabelladiene. It has the role of metabolite. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2</smiles> is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It is an enantiomer of a (S)-benalaxyl.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is A tripeptide composed of L-tyrosine, L-isoleucine, and L-leucine joined in sequence by peptide linkages. Its functional parent is L-leucine. Its functional parent is L-isoleucine. Its functional parent is L-tyrosine. It is also related to or classified as tripeptide .
The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2R,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CSCCC(=O)C(\[O-])=C\O</smiles> is conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group. It is also related to or classified as organic anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)[O-])C(=O)O)CCC7</smiles> is an X-rhodamine compound having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
The molecule <smiles>COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]#N.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)O</smiles> is an organosulfonate salt composed from 2-methoxy-4-nitrobenzene-1-diazonium and 5-sulfonaphthalene-1-sulfonate in a 1:1 ratio. Used for demostrating enterochromaffin in carcinoid tumours. It has a role as a histological dye. It contains a 2-methoxy-4-nitrobenzenediazonium.
The molecule <smiles>[H][C@@]12C[C@H](CCC)O[C@]1([H])c1cc(OC)c(OC)c(O)c1C(=O)O2</smiles> is Monocerin. It has the role of metabolite. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>O(C=1C=C2[C@@]3([C@@](CCC2=CC1C(C)C)(C(=C(CC3)C(O)=O)C)[H])C)C</smiles> is A tricyclic diterpenoid having formula C21H28O2, originally isolated from the roots of Tripterygium wilfordii. It has the role of plant metabolite. It is also related to or classified as aromatic ether, alpha,beta-unsaturated monocarboxylic acid, tricyclic diterpenoid.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C</smiles> is 1-[(4S,7R,8S)-5-[cyclohexyl(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-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc(OC)c(c1)C(O)CN</smiles> is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-amino-1-hydroxyethyl group. The immediate and active metabolite of midrodine, it is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. Midrodine is used (generally as its hydrochloride salt) as a prodrug for deglymidodrine, which acts as a peripheral vasoconstrictor in the treatment of certain hypotensive states. It has the role of sympathomimetic agent. It has the role of alpha-adrenergic agonist. It has the role of vasoconstrictor agent.  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, primary amino compound.
The molecule <smiles>C[NH+]1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=C/C(=O)[O-])\\C(=O)O</smiles> is an organoammonium salt consisting of equimolar amounts of ketotifen(1+) and fumarate(1-) ions. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is a non-bronchodilator anti-asthmatic drug. It has a role as an anti-asthmatic drug and a H1-receptor antagonist. It contains a fumarate(1-) and a ketotifen(1+).
The molecule <smiles>C1=CC=C(C(=C1)OCCCCN2C=CN=C2)Cl</smiles> is an aromatic ether that is 2-chlorophenol in which the phenolic hydrogen has been substituted by a 4-(1H-imidazol-1-yl)butyl group. It is an aromatic ether, a member of imidazoles and a member of monochlorobenzenes.