mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1Cl</smiles> is Griseophenone B. It is a conjugate acid of griseophenone B(2-). It is also related to or classified as benzophenones.
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)C3=CC=CC=N3)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-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>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC(=C(C=C3)C(=O)O)O</smiles> is a member of the class of pteroic acids that is 7,8-dihydropteroic acid carrying a phenolic hydroxy substituent at the position ortho to the carboxylic acid function. It has a role as a bacterial xenobiotic metabolite. It is a member of pteroic acids and a monohydroxybenzoic acid. It derives from a 7,8-dihydropteroic acid.
The molecule <smiles>Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)c2n1</smiles> is A glucosiduronic acid derivative formed by linkage of beta-D-glucosiduronic acid with the 5'-oxygen of abacavir. One of the two major metabolites of abacavir in humans (the other is the 5'-carboxylic acid, CHEBI:64192). It has the role of metabolite. Its functional parent is abacavir. It is also related to or classified as glucosiduronic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4S,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>O1C(OCC1)OCCOCCOC</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 2-(2-methoxyethoxy)ethoxy group.   It is also related to or classified as ortho ester . It is also related to or classified as dioxolane, diether.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate.
The molecule <smiles>CC1=C2[C@@]([C@@H](C(=N2)C=C3[C@@]([C@@H](C(=CC4=NC(=CC5=C(C(=C1[N-]5)CC(=O)[O-])CCC(=O)[O-])C(=C4CC(=O)[O-])CCC(=O)[O-])[N-]3)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt(II)-factor III; major species at pH 7.3. It is a conjugate base of a cobalt(II)-factor III.
The molecule <smiles>COc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O</smiles> is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a methyl group at position 8 and hydroxy groups at positions 5, 7 and 2'. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is isoflavone. It is also related to or classified as 2'-hydroxyisoflavones .  It is also related to or classified as 7-hydroxyisoflavones . It is also related to or classified as methoxyisoflavone.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl. It is a member of lipid As and a tetradecanoate ester. It is a conjugate acid of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-).
The molecule <smiles>C=C/C=C/C(=O)O</smiles> is a pentadienoic acid with the double bonds at positions 2 and 4. It is a pentadienoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a penta-2,4-dienoate.
The molecule <smiles>[U+6]</smiles> is uranium(6+). It is also related to or classified as monoatomic hexacation . It is also related to or classified as uranium cation.
The molecule <smiles>CC1=C(C(=NN1C(C)(C)C)C)C=NOC(=O)NC2=CC=C(C=C2)OC</smiles> is N-(4-methoxyphenyl)carbamic acid [(1-tert-butyl-3,5-dimethyl-4-pyrazolyl)methylideneamino] ester. It is also related to or classified as substituted aniline, methoxybenzenes.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O</smiles> is a flavonolignan isolated from milk thistle, Silybum marianum, that has been shown to exhibit antioxidant and antineoplastic activities. It has a role as an antioxidant, an antineoplastic agent, a hepatoprotective agent and a plant metabolite. It is a flavonolignan, a polyphenol, an aromatic ether, a benzodioxine and a secondary alpha-hydroxy ketone.
The molecule <smiles>O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12</smiles> is A member of the class of  2,5-diketopiperazines that is piperazine-2,5-dione substituted by 1H-indol-3-ylmethyl groups at positions 3 and 6 respectively. Isolated from  Penicillium species, it exhibits antibacterial activity. It has the role of antibacterial agent. It has the role of Penicillium metabolite.  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indole alkaloid.
The molecule <smiles>COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O</smiles> is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5 and a methoxy group at position 7 respectively. It has a role as a plant metabolite and an antidote. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
The molecule <smiles>COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O</smiles> is an organic heteropentacyclic compound whose skeleton comprises a xanthene ring system ortho-fused to a dihydrofuranofuran moiety. The parent of the class of sterigmatocystins. It has a role as a metabolite.
The molecule <smiles>NC(CO)C(=O)NNCc1ccc(O)c(O)c1O</smiles> is A carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide has no antiparkinson actions when given alone. It has the role of antiparkinson drug. It has the role of dopaminergic agent. It has the role of EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as catechols . It is also related to or classified as carbohydrazide . It is also related to or classified as primary amino compound.
The molecule <smiles>C1CC2=NC1=CC3=CC=C(N3)C=C4CCC(=N4)C=C5C=CC(=C2)N5</smiles> is a tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another. It is a tetrapyrrole fundamental parent and a member of bacteriochlorins.
The molecule <smiles>CC1=CC2=C(C(O1)OC)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O</smiles> is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3 and an oxo group at position 10. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as a Chaetomium metabolite and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of catechols, a cyclic ether, a cyclic ketone, a monocarboxylic acid and an organic heterotricyclic compound.
The molecule <smiles>COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1OC)c1ccccc1</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3 and 7 and methoxy groups at positions 5 and 6. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as secondary alpha-hydroxy ketone .   It is also related to or classified as dihydroflavonols . It is also related to or classified as dimethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>CC(C)C1(O)CCC(C)=CC1</smiles> is A terpineol that is 1-menthene carrying a hydroxy substituent at position 4. It has the role of antioxidant. It has the role of volatile oil component. It has the role of antibacterial agent. It has the role of antiparasitic agent. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as terpineol.
The molecule <smiles>C(=O)(NC1=CC=C(C=C1)N2N=C(C=C2C3=CC=4C(=C5C(=CC4)C=CC=C5)C=C3)C(F)(F)F)CN</smiles> is A member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respectively. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of apoptosis inducer.    It is also related to or classified as organofluorine compound . It is also related to or classified as glycine derivative, phenanthrenes, pyrazoles, aromatic amide, antibiotic antifungal drug.
The molecule <smiles>Oc1cc(O)cc(c1)C1=C(Cc2ccc(O)c(O)c2)COC1=O</smiles> is A butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 3,4-dihydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has the role of Penicillium metabolite.  It is also related to or classified as butenolide . It is also related to or classified as polyphenol.
The molecule <smiles>C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC(=CC=C3)C(F)(F)F)C(=O)NCC4=CC=CO4</smiles> is 2-(1H-benzimidazol-2-yl)-N-(2-furanylmethyl)-3-[3-(trifluoromethyl)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CC(C)C1=C(C=C2C[C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O</smiles> is a diterpenoid of icetexane type isolated from roots of Salvia lanigera and has been shown to exhibit antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a diterpenoid, a carbotricyclic compound, a member of phenols and a tertiary alcohol.
The molecule <smiles>C1=CC=C(C=C1)[C@@](CC2=CC=CC=C2)([C@H](CN(C)C)C)OC(CC)=O</smiles> is levopropoxyphene. It has the role of antitussive. It is also related to or classified as 1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate .
The molecule <smiles>C(C(CS)C(=O)O)S</smiles> is a sulfur-containing carboxylic acid consisting of isobutyric acid having mercapto substituents on both beta-carbons. It is a dithiol and a sulfur-containing carboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-mercapto-2-mercaptomethylpropanoate(1-).
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is an amino disaccharide consisting of beta-D-galactofyanosyl and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-acetyl-D-glucosamine. Its functional parent is beta-D-galactofuranose. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>N[C@H](C(O)=O)C(=O)COP(O)(O)=O</smiles> is an optically active form of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid having (2S)-configuration. It is a conjugate acid of (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-). It is also related to or classified as 2-amino-3-oxo-4-(phosphonooxy)butanoic acid .
The molecule <smiles>CC(=O)ONC1=NC2=C(N1C)C=CC3=C2C=CC=N3</smiles> is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an acetoxyamino group at position 2. The active metabolite of the dietary carcinogen 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine (IQ). It has a role as a rat metabolite, a human xenobiotic metabolite and a carcinogenic agent. It is an imidazoquinoline and a N-acetoxyarylamine.
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)CO)O)O)O)O</smiles> is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-L-fucopyranoside. It is a glycoside, a beta-L-fucoside and a glycosylgalactose. It derives from an alpha-D-galactose.
The molecule <smiles>Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methyl group at position 8. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has the role of antitubercular agent. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>CCCCCCCCCCCC(=O)CC(O)=O</smiles> is A C14, long-chain fatty acid carrying an oxo- group at position 3. Its functional parent is tetradecanoic acid.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as 3-oxo fatty acid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)NC(=O)C</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-N-acetyl-alpha-D-perosamine. It is a conjugate base of a GDP-N-acetyl-alpha-D-perosamine.
The molecule <smiles>Oc1ccc(CC2=C(C(=O)OC2)c2cc(O)cc(O)c2)cc1</smiles> is A butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 4-hydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has the role of Penicillium metabolite.  It is also related to or classified as butenolide . It is also related to or classified as polyphenol.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-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>COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)OC)O</smiles> is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7, a methoxy group at position 5 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic and inhibitory activity against prostaglandin biosynthesis. It has a role as an antineoplastic agent, a prostaglandin antagonist and a plant metabolite. It is a ketone and a member of guaiacols.
The molecule <smiles>CC1=C(SC=N1)CCO</smiles> is a 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alcohol and a member of 1,3-thiazoles. It derives from a 5-(2-hydroxyethyl)-1,3-thiazole. It derives from a hydride of a thiazole.
The molecule <smiles>C1CCC(CC1)C2=CC=C(C=C2)OCC(CN3CCN(CC3)C4=CC=CC=N4)O</smiles> is an aromatic ether that consists of glycerol in which the hydrogen of the 1-hydroxy group is substituted by a 4-cyclohexylphenyl moiety and the 3-hydroxy function is substituted by a 4-(pyridin-2-yl)piperazin-1-yl group. It has a role as an antiviral agent. It is an aminopyridine, a N-alkylpiperazine, a N-arylpiperazine and an aromatic ether. It derives from a glycerol.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O</smiles> is a proanthocyanidin consisting of (+)-catechin and (+)-gallocatechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin and a (+)-gallocatechin.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]4NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O</smiles> is A linear amino tetrasaccharide that consists of four 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is also related to or classified as amino tetrasaccharide, carbohydrate acid derivative.
The molecule <smiles>CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1</smiles> is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as 1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate .
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-triphosphate in which the pyrimidine element is 5-methyluracil. It is a conjugate acid of a TTP(4-).
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#16 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#16 and a (3R)-3,10-dihydroxydecanoic acid.
The molecule <smiles>Cc1c(O)cc(O)c2c1occc2=O</smiles> is A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 8. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is chromone. It is also related to or classified as chromones, resorcinols.
The molecule <smiles>C(C(=O)[C@H](C(=O)O)O)OP(=O)(O)O</smiles> is the ketoaldonic acid phosphate formed formally from D-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It is a conjugate acid of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.
The molecule <smiles>CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O</smiles> is a member of the class of 1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a chloro group at position 6. It is an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is an organothiophosphate insecticide, an organochlorine insecticide, a carbamate ester and a member of 1,3-benzoxazoles.
The molecule <smiles>Oc1ccc(cc1)C1=C(Cc2ccc(O)c(O)c2)COC1=O</smiles> is A butenolide that is furan-2(5H)-one substituted by a 3,4-dihydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has the role of Penicillium metabolite.  It is also related to or classified as butenolide . It is also related to or classified as polyphenol.
The molecule <smiles>[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]</smiles> is A monoterpenoid indole alkaloid that is strychnidine bearing a keto substituent at the 10-position. It has the role of rodenticide. It has the role of avicide. It has the role of neurotransmitter agent. It has the role of cholinergic antagonist. It has the role of glycine receptor antagonist. It is also related to or classified as organic heteroheptacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)O</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-isoleucine. It is a L-isoleucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-isoleucinate.
The molecule <smiles>CC[P+](CC)(CC)[Au-]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an S-glycosyl compound consisting of 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose with the sufur atom coordinated to (triethylphosphoranylidene)gold. It is administered orally for the treatment of active progressive rheumatoid arthritis. It has the role of immunosuppressive agent. It has the role of antirheumatic drug. It has the role of EC 1.8.1.9 (thioredoxin reductase) inhibitor. It is also related to or classified as gold coordination entity, S-glycosyl compound.
The molecule <smiles>CCC(C(=O)C)C(=O)O</smiles> is a 3-oxo monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and oxo groups respectively.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O</smiles> is A linear amino trisaccharide that consists of three 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is also related to or classified as amino trisaccharide, carbohydrate acid derivative.
The molecule <smiles>C(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@H]([C@@H](/C=C/CC/C=C(/CCCCCCCCC)\C)O)NC(=O)C(CCCCCCCCCCCCCCCC)O</smiles> is cerebroside D. It has the role of fungal metabolite. It is also related to or classified as glycosylceramide.
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@H](O)[C@@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@H]3O)CO)CO</smiles> is A mannotriose consisting of two beta-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-mannobiose. It is also related to or classified as mannotriose.
The molecule <smiles>CCC(C(=O)O)(C(=O)O)C(=O)O</smiles> is A acid that is propane in which three carboxy groups are attached at the C-1 position. It is a conjugate acid of 1,1,1-propanetricarboxylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CO/N=C(/C1=NSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]</smiles> is a fourth-generation cephalosporin antibiotic having (4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.