mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NCCCNCCCCNCCCN</smiles> is A polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. It has the role of antioxidant. It has the role of immunosuppressive agent. It has the role of fundamental metabolite. It is also related to or classified as tetramine, polyazaalkane.
The molecule <smiles>O=C1/C(=C(\O)/C=C/C=C/C)/[C@H]2[C@@](O)(C)C([C@@]1([C@@H](C3=CC(OC)=C(O)C=C3)C2)C)=O</smiles> is Sorbicatechol A.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>CC(C1=NC(=NC(=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C2=CC=C(C=C2)F)N(S(=O)(=O)C)C)C.CC(C1=NC(=NC(=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C2=CC=C(C=C2)F)N(S(=O)(=O)C)C)C.[Ca+2]</smiles> is an organic calcium salt that is the hemicalcium salt of rosuvastatin. It has a role as an anti-inflammatory agent, a CETP inhibitor and a cardioprotective agent. It is an organic calcium salt and a N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine. It contains a rosuvastatin(1-).
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CC[C@@H](C4)O)C)N)C</smiles> is a 3beta-sterol that is cholesterol substituted at position 7 by an amino group. It has a role as an antibacterial agent. It is a cholestanoid, a 3beta-sterol, a primary amino compound and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)N</smiles> is an aromatic amine that is the 4-amino derivative of diphenylamine. It has a role as an allergen. It is a secondary amino compound and an aromatic amine. It derives from a diphenylamine.
The molecule <smiles>N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of L-lysine. It has the role of Escherichia coli metabolite. It is a conjugate acid of fructosyllysinate. It is also related to or classified as fructosamine . It is also related to or classified as glyco-amino acid.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-chloro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of a methylmalonate(1-).
The molecule <smiles>OC(=O)C(=O)C=Cc1c(O)cc([nH]c1=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxoprop-1-en-1-yl group at position 5. Its functional parent is picolinic acid. It is a conjugate acid of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate. It is also related to or classified as oxo dicarboxylic acid, pyridone.
The molecule <smiles>CN(C)C(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> is N-[(2R,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N=C(NC2=O)N</smiles> is a purine ribonucleoside 2'-monophosphate having guanine as the nucleobase. It has a role as an EC 3.1.27.3 (ribonuclease T1) inhibitor. It is a conjugate acid of a guanosine 2'-monophosphate(2-).
The molecule <smiles>[H]C(=CCCCCCCC)C(O)=O</smiles> is A decenoic acid having its double bond in position 2. It is also related to or classified as decenoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CN1C2=CC=CC=C2C(C3=CC=CC=C31)(C#N)C(=O)NCCC(=O)O</smiles> is an N-methylated dihydro acridine carrying carbonitrile and N-carboxyethylcarbamoyl substituents at C-9. It has a role as a hapten.
The molecule <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\[C@@H](CCC(=O)OC)OC(C)=O</smiles> is clavulone III. It is also related to or classified as methyl ester .  It is also related to or classified as acetate ester . It is also related to or classified as clavulone.
The molecule <smiles>[C@H](NC([C@H](CC(O)=O)N)=O)(CCCNC(N)=N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C(N[C@H](C(O)=O)CC(C)C)=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC5=CC=C(C=C5)O)=O)C(C)C)=O</smiles> is A ten amino acid peptide formed by renin cleavage of angiotensinogen. Angiotensin I has no direct biological function except that high levels can stimulate catecholamine production. It is metabolized to its biologically active byproduct angiotensin II, a potent vasoconstrictor, by angiotensin converting enzyme (ACE) through cleavage of the two terminal amino acids. It has the role of neurotransmitter agent. It has the role of human metabolite. It is also related to or classified as angiotensin.
The molecule <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-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>O=C(O)/C=C/C=C/[C@H]1C(=C[C@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)CO)C)C</smiles> is Tanzawaic acid H. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is sodium cyanotriphenylborate. It is also related to or classified as organic sodium salt, tetraorganoborate salt.
The molecule <smiles>C1=C(C=C(C(=C1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O</smiles> is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 4'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from an alpha-D-glucose.
The molecule <smiles>NC1CC1</smiles> is A primary aliphatic amine that consists of cyclopropane bearing a single amino substituent. It has the role of mouse metabolite. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>[13C](=O)(N)N</smiles> is a (13)C-modified compound that is urea in which the carbon is present as its (13)C isotope. It is a (13)C-modified compound and a one-carbon compound.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> is 3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C</smiles> is 3-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O</smiles> is clavulone II. It has the role of antineoplastic agent. It is also related to or classified as methyl ester .  It is also related to or classified as acetate ester . It is also related to or classified as clavulone.
The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)O)C=C(C1=N)S(=O)(=O)O</smiles> is an arenesulfonic acid that is 3-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]-6-iminocyclohexa-1,4-diene-1-sulfonic acid in which the hydrogens ortho to the amino functions are replaced by phenyl groups. The disodium salt is the biological stain 'acid fuchsin'. It is an arenesulfonic acid, an imine and a primary arylamine. It is a conjugate acid of an acid fuchsin(2-).
The molecule <smiles>C1=C(C(=O)NC(=O)C1=O)O</smiles> is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by hydroxy groups. A metabolite of the agrochemical, chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a hydroxypyridine, a pyridone and an enol. It is a conjugate acid of a 3,6-dihydroxypyridine-2,5-dione(1-).
The molecule <smiles>C/C(=C/CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO</smiles> is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has a role as a plant metabolite. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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=C1OC(=CC=2C1=C(O)C=C(O)C2)C[C@H](OC(=O)C3=C(O)C=C(O)C=C3C[C@H](OC(=O)C[C@H](OC(=O)C4=C(O)C=C(O)C=C4C[C@H](OC(=O)C[C@H](O)C)C)C)C)C</smiles> is Ascotrichester C. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
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)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@@H](C(O4)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)CO)O)O)O)O)O</smiles> is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->3) a fifth D-mannose residue.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 24:0 in which the acyl group is specified as tetracosanoyl and is located at position 1. It is a lysophosphatidylcholine 24:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a tetracosanoic acid.
The molecule <smiles>CCOCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-haloxyfop-etotyl.
The molecule <smiles>O=C1O[C@H](/C(=C/[C@H]2C[C@@H](O)[C@H](O)CC2)/C)[C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]([C@H]3O[C@](CC(N4[C@H]1CCCC4)=O)(O)[C@@H](C[C@@H]3OC)C)OC)C)C)CC=C)C</smiles> is 9-Deoxo-31-O-demethyl FK506. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C</smiles> is cortancyl. Its functional parent is prednisone. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as acetate ester . It is also related to or classified as 11-oxo steroid .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 20-oxo steroid, steroid ester.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)[O-]</smiles> is a coumarate that is the conjugate base of 4-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 4-coumaric acid.
The molecule <smiles>C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(C(=O)C=CC4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-2,7-dien-1-one substituted by an oxo group at position 1. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an enone.
The molecule <smiles>[H+].[Cl-].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C</smiles> is fluorescent dye useful for cell cycle determination. It is cell-permeable, and interacts with DNA and RNA by intercalation or electrostatic attractions respectively. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as hydrochloride, aminoacridines.
The molecule <smiles>CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O[C@H]5C[C@H]([C@H]([C@@H](O5)C)O)N)O</smiles> is a carbopolycyclic compound that is (3S)-3-ethyl-6,8-dihydroxy-3,4-dihydrotetraphene-1,7,12(2H)-trione substituted at position 8 by a 3-amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl group. It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a member of phenols, an aminoglycoside, a deoxy hexoside, a carbopolycyclic compound and a member of p-quinones.
The molecule <smiles>Cl[C@@]12C(=O)C=3C(O)=C(C(=O)C(C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)=O)=[N+]=[N-])C</smiles> is A80915D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group. It has a role as an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxypentanoate.
The molecule <smiles>CC(=O)CCC[C@@H](C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O</smiles> is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-5'-oxoaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-5'-oxoaverantin.
The molecule <smiles>COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl</smiles> is Dacthal. It is also related to or classified as methyl ester . It is also related to or classified as diester .
The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@H](C(O)=O)[C@H](CC)C)=O)CCC4)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O</smiles> is A 12 amino acid peptide fragment of neurotensin. It has the role of human metabolite. It is also related to or classified as peptide .
The molecule <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-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>O=C(OC(/C=C\1/C=C(C)C=2C13OC3CCN2)C(OC(=O)C)C)C(C)C</smiles> is Kobutimycin A.  It is also related to or classified as gitoxigenin . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>C1CCN(C(C1)C(=O)O)O</smiles> is an N-hydroxy-alpha-amino-acid resulting from the formal N-hydroxylation of the amino group of piperidine-carboxylic acid (pipecolic acid). It is a N-hydroxy-alpha-amino-acid and a piperidinemonocarboxylic acid. It derives from a pipecolic acid.
The molecule <smiles>C1=NN(C(=O)C(=C1N)Cl)C(=O)/C(=C/C=C/C(=O)O)/O</smiles> is an organochlorine compound and a pyridazinone. It derives from a muconic acid. It is a conjugate acid of a 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-).
The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C</smiles> is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane.
The molecule <smiles>O=C1O[C@H]([C@@H](O)[C@@H]2C[C@](C=3C(=O)O[C@H](C3)CCCCCC)(C(=O)O)[C@@]4(C2)C(=O)O[C@@H](C4)O)CC=C1</smiles> is Penicillactone A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> is (2S,3S,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C([C@H](C[C@H]2C(=C)C)O)C)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-S hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP2C19 and CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, a member of resorcinols, an olefinic compound and a secondary alcohol.
The molecule <smiles>C1=CC(C2=CC=C(N=NC3=CC(=C4C(=C3N)C=CC=C4)S([O-])(=O)=O)C=C2)=CC=C1N=NC5=CC(=C6C(=C5N)C=CC=C6)S([O-])(=O)=O.[Na+].[Na+]</smiles> is an indicator dye that is blue-violet at pH 3.0 and red at pH 5.0. Its functional parent is 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid). It is also related to or classified as bis(azo) compound.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is an adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is coenzyme A. It is a conjugate acid of 3'-dephospho-CoA(2-). It is also related to or classified as adenosine 5'-phosphate.
The molecule <smiles>CC(=O)C1=CC(=C(C(=C1)OC)O)OC</smiles> is a member of the class of acetophenones that is 1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug, a non-narcotic analgesic, a peripheral nervous system drug and a plant metabolite. It is a member of acetophenones, a dimethoxybenzene and a member of phenols.
The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC(O)=O</smiles> is fructosylglycine. It has the role of human metabolite. It is a conjugate acid of fructosylglycinate. It is also related to or classified as fructosamine . It is also related to or classified as glycine derivative, glyco-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O</smiles> is 1-palmitoylglycerone 3-phosphate. Its functional parent is dihydroxyacetone. It is a conjugate acid of 1-palmitoylglycerone 3-phosphate(2-). It is also related to or classified as 1-acylglycerone 3-phosphate .
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O)/C)O)(C)C</smiles> is a 2-trans-abscisic acid with (S)-configuration at the chiral centre. It is a conjugate acid of a (S)-2-trans-abscisate. It is an enantiomer of a (R)-2-trans-abscisic acid.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@H]7O[C@@H]([C@H](O[C@H]8O[C@H]([C@H](O)[C@H](C8)O)C)CC7)C)C)CC5)C)C(=O)C[C@@](O)(C)C4)O</smiles> is Langkocycline A2.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O)O</smiles> is a 3-hydroxytetradecanoic acid that has R configuration at position 3. It plays an intermediate role in fatty acid biosynthesis. It is a 3-hydroxytetradecanoic acid and a (3R)-3-hydroxy fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoate. It is an enantiomer of a (S)-3-hydroxytetradecanoic acid.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=C3[C@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2S,3R)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2R,3S)-cis-epsilon-viniferin.
The molecule <smiles>C1(C=C(C(C(=C1)Cl)=O)O)=O</smiles> is A member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a chloro group and hydroxy group at positions 2 and 6, respectively. It is a conjugate acid of 2-chloro-6-hydroxy-1,4-benzoquinone(1-). It is also related to or classified as organochlorine compound . It is also related to or classified as monohydroxy-1,4-benzoquinones .
The molecule <smiles>CC[C@H](CO)O</smiles> is a butane-1,2-diol of R-configuration. It is an enantiomer of a (S)-butane-1,2-diol. It derives from a hydride of a butane.
The molecule <smiles>O=C1OCC2C=C(C34OC5C(C)C(C3C(C=CC4CC(C(OC2C(O)COC=CC6=C(CC1)C(=O)OC6=O)=O)OC)C5)O)C</smiles> is Coloradocin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>C1=CC(=CC=C1C(C(=O)/C=C\\C(=C(\\C(=O)O)/[O-])\\Cl)C(Cl)(Cl)Cl)Cl</smiles> is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a mouse metabolite. It derives from an octa-2,4-dienoate.
The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-methionine with the amino group of L-asparagine. It derives from a L-methionine and a L-asparagine.
The molecule <smiles>[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1</smiles> is A maleate salt obtained by combining acetophenazine with two molar equivalents of maleic acid. It has the role of phenothiazine antipsychotic drug. It is also related to or classified as maleate salt.
The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2OC(=C1)CO</smiles> is Nigerasperone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.