mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)([O-])[O-])O)O</smiles> is dianion of N-acetyl-D-glucosamine 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-acetyl-D-glucosamine 6-phosphate.
The molecule <smiles>C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2C[C@H](CC3)C(=C)C4)(C)C</smiles> is a diterpene that is the enantiomer of atisane which has undergone formal dehydrogenation to indroduce an exocyclic double bond at position 16. It has a role as a plant metabolite. It is a diterpene, a polycyclic hydrocarbon and an olefinic compound.
The molecule <smiles>C1CC(C=CC1CC(C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3. It is a tautomer of a tetrahydrotyrosine.
The molecule <smiles>CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3</smiles> is an acetate ester obtained by formal acetylation of the tertiary hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as a plant metabolite. It is a furanocoumarin and an acetate ester.
The molecule <smiles>C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]</smiles> is a HEPES that is ethanesulfonate substituted by a 4-(2-hydroxyethyl)piperazin-4-ium-1-yl group at position 2. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
The molecule <smiles>OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)c(O)c1</smiles> is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite. It has the role of plant metabolite.  It is also related to or classified as catechols . It is also related to or classified as monohydroxybenzoic acid, aromatic ketone.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is luteolin substituted by a alpha-L-rhamnosyl residue at position 7 via a glycosidic linkage. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, an alpha-L-rhamnoside and a trihydroxyflavone. It derives from a luteolin.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)O</smiles> is an omega-6 fatty acid that is tetratriacontanoic acid having four double bonds located at positions 19, 22, 25 and 28 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoate.
The molecule <smiles>C1CC(=O)NC1C(=O)O</smiles> is an oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle. It has a role as a human metabolite. It is a pyrrolidinemonocarboxylic acid, a member of pyrrolidin-2-ones and an oxoproline. It is a conjugate acid of a 5-oxoprolinate.
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7.  It induces autophagy in leukaemia cells. It has the role of metabolite. It has the role of antineoplastic agent. It is a conjugate acid of apigenin-7-olate. It is also related to or classified as trihydroxyflavone.
The molecule <smiles>CNCCO</smiles> is an ethanolamine compound having an N-methyl substituent. It is also related to or classified as ethanolamines.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and an ergostanoid.
The molecule <smiles>OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)cc1</smiles> is A monohydroxybenzoic acid that is 2-hydroxybenzoic acid substituted by a 2-(4-hydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite. It has the role of plant metabolite.   It is also related to or classified as phenols . It is also related to or classified as monohydroxybenzoic acid, aromatic ketone.
The molecule <smiles>COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of pyridazines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)C(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)C)CC(=O)N)CC(C)C)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC(C)C</smiles> is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an antimicrobial agent and an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is a cyclodepsipeptide and a macrocycle.
The molecule <smiles>CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCCO4)C</smiles> is a member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a benzodioxine, a member of pyrazoles and a member of resorcinols.
The molecule <smiles>C=1C=CC=C2NC(=C(C12)CC(O)=O)O</smiles> is A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a conjugate acid of 2-hydroxy-(indol-3-yl)acetate. It is also related to or classified as indole-3-acetic acids, hydroxyindoles.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a lysophosphatidylethanolamine 20:3 in which the acyl group is specified as (5Z,8Z,11Z)-icosatrienoyl and is located at position 2. It has a role as a mouse metabolite. It is a lysophosphatidylethanolamine 20:3 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>CC(CCCCC(C)C(=O)O)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 8-hydroxy-2,7-dimethyloctanoic acid. It is a dicarboxylic acid and a phthalic acid monoester.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3\C(OC(=O)c23)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an isobenzofuranone that is thunberginol F attached to a beta-D-glucopyranosyl group at position 4 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite. Its functional parent is thunberginol F. It is also related to or classified as beta-D-glucoside . It is also related to or classified as catechols . It is also related to or classified as gamma-lactone . It is also related to or classified as isobenzofuranone, monosaccharide derivative.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a dipeptide formed from L-alanyl and L-glutamine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gln zwitterion.
The molecule <smiles>C[C@H](CC(C(C)C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
The molecule <smiles>C[C@H]1[C@@H](NC2=C(N1)N=C(NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydromethanopterin.
The molecule <smiles>C1=CC(=C(C=C1O)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl</smiles> is a member of the class of hydroxybiphenyls that is phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group. It is a member of monochlorobenzenes, a tetrachlorobenzene and a member of hydroxybiphenyls.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.[Br-]</smiles> is a quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an aclidinium.
The molecule <smiles>CC1(C(C1C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F)/C=C\\C(F)(F)F)C</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of 2,2-dimethyl-3-[(1Z)-3,3,3-trifluoroprop-1-en-1-yl]cyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-(methoxymethyl)benzyl alcohol. It is an unspecified mixture of isomers at the cyclopropane ring; the trifluoropropenyl side-chain has Z configuration. It is an insecticide with rapid knock-down activity. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a tetrafluorobenzene and a member of cyclopropanes.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]3Cc4cccc(O)c4C(=O)O3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of  dihydroisocoumarins that is  hydrangenol attached to a  3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is hydrangenol. It is also related to or classified as phenols . It is also related to or classified as disaccharide derivative, dihydroisocoumarins.
The molecule <smiles>C1=CC(=CC=C1[N+](=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)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O</smiles> is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a C-nitro compound, a carbohydrate acid derivative, a glycoside, an amino nonasaccharide and an oligosaccharide sulfate.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a metabolite. It is a glucosiduronic acid, an O-acyl carbohydrate and an indolyl carbohydrate. It derives from a beta-D-glucuronic acid and an indole-3-carboxylic acid.
The molecule <smiles>C[C@H](CCC(=O)[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 bile acid anion that is the conjugate base of cholic acid. It has a role as a human metabolite and a mouse metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a cholic acid.
The molecule <smiles>CC(CC(C(=O)O)N)N</smiles> is a diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions. It is a diamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate base of a 2,4-diazaniumylpentanoate. It is a conjugate acid of a 2,4-diaminopentanoate.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@H]2O)O</smiles> is A glycosylxylose consisting of a beta-D-galactopyranose residue and a beta-D-xylopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is beta-D-xylose. It is also related to or classified as glycosylxylose.
The molecule <smiles>CCC(C)C(=O)NC1CCC(=O)N(CCc2ccccc2)C1=O</smiles> is Julocrotine. It has the role of metabolite. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>[H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O</smiles> is 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid. Its functional parent is oxalic acid. Its functional parent is picolinic acid. It is a conjugate acid of 5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate. It is also related to or classified as dihydroxypyridine.
The molecule <smiles>C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a cholestanoid that is (5alpha)-cholestan-26-oic acid in which the hydrogens at position 3 are replaced by an oxo group. It is a cholestanoid, a member of dafachronic acids and a 3-oxo-5alpha-steroid.
The molecule <smiles>O1[SiH]2O[SiH]3O[SiH]4O[SiH]1O[SiH]5O[SiH](O2)O[SiH]6O[SiH](O5)O[SiH](O4)O[SiH](O3)O6</smiles> is a silsesquioxane cage consisting of two ten-membered rings of alternating silicon and oxygen atoms, with each silicon atom in one ring joined to a silicon in the second ring by a bridging oxygen atom and with a hydrogen atom attached to all ten silicon atoms.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC=C(C=C3)O)O)/C)C</smiles> is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of chalcones, a chromenol and a polyphenol.
The molecule <smiles>CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1</smiles> is 5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene.  It is also related to or classified as acetate ester . It is also related to or classified as acetylenic compound . It is also related to or classified as 2,2'-bithiophenes.
The molecule <smiles>C1=CN=CC=C1C(=O)NN</smiles> is a carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine. It has a role as an antitubercular agent and a drug allergen. It derives from an isonicotinic acid.
The molecule <smiles>C1=CC2=C(C=C1Br)C(=CN2)CC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is a tautomer of a 5-bromotryptophan.
The molecule <smiles>[H][C@@]12O[C@]1([C@@H](O)\C=C(/C)[C@@H](O)C\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@@H]2O</smiles> is arthrobotrisin C. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position.  It is also related to or classified as oligosaccharide . It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC=3C(O)=CC=CC3)C=C(O)C=C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O</smiles> is a trihydroxyflavone that is apigenin substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from an apigenin.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2)C(=O)/C=C/C3=CC=CC=C3)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{3-[(2E)-3-phenylprop-2-enoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CSCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihomomethionine; major species at pH 7.3. It is a dihomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-dihomomethionine.
The molecule <smiles>[H][C@@]12O[C@]1([C@@H](O)\C=C(/C)[C@@H](O)C\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O</smiles> is arthrobotrisin B. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[As](C)C</smiles> is an arsine that is arsane in which each of the hydrogens is substituted by a methyl group. It derives from a hydride of an arsane.
The molecule <smiles>C=C1[C@H](COC1=O)O</smiles> is a member of the class of butan-4-olides that is 3-methylidenebutan-4-olide carrying an additional hydroxy substituent at position 4 (the 4R-enantiomer) It has a role as a plant metabolite, an antifungal agent and an antibacterial agent. It is a butan-4-olide, an enoate ester and a secondary alcohol.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an 1-acyl-sn-glycero-3-phosphoserine(1-) in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is a mycolate ester formed by esterification of (21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid with the 6-OH of D-glucose; produced by Mycobacterium phlei. It is a monosaccharide derivative and a mycolate ester.
The molecule <smiles>C1CNC[C@H]1OC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)O[C@H]4CCNC4)C5=CC=C(C=C5)F)C6=CC(=C(C=C6)F)F</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3',4'-difluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxylic acid with the primary amino group of 4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-amine. It is an beta-catenin/BCL9 protein-protein interaction inhibitor. It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It is a difluorobenzene, a member of monofluorobenzenes, a member of pyrrolidines, an aromatic ether, a secondary carboxamide and a diether. It is a conjugate base of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite and an anti-inflammatory agent. It is a hydroxy monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule <smiles>OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O</smiles> is 2,3,5-trichloromaleylacetic acid. Its functional parent is 2-hexenedioic acid.  It is also related to or classified as organochlorine compound . It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.[Ca+2]</smiles> is a hydrate that is the tetrahydrate form of cadmium nitrate. It is a hydrate, a calcium salt and an inorganic nitrate salt. It contains a calcium nitrate.
The molecule <smiles>[H][C@@]12O[C@]1([C@@H](O)\C=C(/C)C[C@@H](O)\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O</smiles> is arthrobotrisin A. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1(=NC(=NC(=N1)N)N)N</smiles> is a trimer of cyanamide, with a 1,3,5-triazine skeleton. It has a role as a xenobiotic metabolite. It derives from a cyanamide. It is a conjugate base of a melamine(1+).
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[NH3+])OC</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernosamine.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)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)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)[O-])[O-])[O-])[O-]</smiles> is cyclic tetraadenylate; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.
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)CO)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-alpha-D-glucose in which the hydroxy group at position 3 has been glycosylated by a beta-L-fucosyl group. It is an amino disaccharide and a member of acetamides.