jablonkagroup/chebi_20 huggingface dataset:
SMILES: C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
The molecule is the furanose form of D-fructose 1,6-bisphosphate. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranose 1,6-bisphosphate(4-).
SMILES: CC(=CCC/C(=C/CC/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)/C)/C)C
The molecule is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of farnesoic acid. It is an unsaturated fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a farnesoic acid and a coenzyme A.
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@H]([C@@H]1O)C=C(C)C
The molecule is a sterol 3-beta-D-glucoside that is 16,23-epoxycholest-24-ene-3,22-diol substituted by a 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage (the 3beta,5beta,16beta,22R,23S stereoisomer). Isolated from bulbs of Ornithogalum saundersiae, it exhibits inhibitory activity on proliferation of human peripheral blood lymphocytes. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a cyclic ether, a sterol 3-beta-D-glucoside, a trisaccharide derivative and a 22-hydroxy steroid.
SMILES: C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O
The molecule is the bitartrate salt of pentolinium. It has a role as an antihypertensive agent. It contains a pentolinium ion.
SMILES: C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC(=C(C=C4)O)O
The molecule is an arsonium ion consisting of tetraphenylarsonium having two hydroxy groups at positions 3 and 4 on one of the phenyl rings. It is a polyatomic cation and an arsonium ion. It derives from a hydride of a tetraphenylarsonium.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCSCCC(=O)OC)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
The molecule is a tripartite compound comprising an alpha-D-Gal unit linked to beta-D-GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]ethyl; 2-{[2-(methoxycarbonyl)ethylsulfanyl]}ethyl) moiety. It is a glycoside, a disaccharide derivative, a methyl ester and an organic sulfide.
SMILES: C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
The molecule is a Delta(4)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(4)-dafachronate.
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a galloyl-beta-D-glucose compound having a galloyl group at the 1-position. It is a gallate ester and a galloyl beta-D-glucose.
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN=CN4
The molecule is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite.
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C
The molecule is a sterol 3-beta-D-glucoside having 24-methylenecholesterol as the sterol component. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a 24-methylenecholesterol.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)CC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-).
SMILES: C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
The molecule is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine.
SMILES: C(CC(=O)N)C(C(=O)O)N
The molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.
SMILES: C(=C\\C(=O)O)\\C(=O)O
The molecule is a butenedioic acid in which the double bond has cis- (Z)-configuration. It has a role as a plant metabolite, an algal metabolite and a mouse metabolite. It is a conjugate acid of a maleate(1-) and a maleate.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is a C-glycosyl compound that is isovitexin in which the hydrogen at position 8 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone and a C-glycosyl compound. It derives from an isovitexin.
SMILES: C=CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur. It is a conjugate acid of a glucobrassicanapin(1-).
SMILES: CC/C=C\\C/C=C\\C=C\\C(C(/C=C/C=C\\C(CCCCCC(=O)O)O)O)O
The molecule is a docosanoid that is (8Z,10E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 12 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T2(1-).
SMILES: C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)[C@H]([C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=C(NC3=CC=CC=C32)Cl)C4=CC=C(C=C4)O)OC)C)C)/C
The molecule is a chondramide that is chondramide A in which the hydrogen at position 2 of the indole moiety has been replaced by a chlorine. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, an organochlorine compound, a member of indoles and a member of phenols. It derives from a chondramide A.
SMILES: C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfo-D-fructofuranose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose.
SMILES: CC1=CC2=C(C=C1C)N(C(=N2)N)CCCCC(=O)O
The molecule is a 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position. It has a role as an epitope. It is a dimethylbenzimidazole and a monocarboxylic acid.
SMILES: CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)OC)C
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a polyphenol, a member of pterocarpans and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.
SMILES: CC(=O)OCC(C(=O)C1=CC(=C(C=C1)OC)OC)OC2=CC=CC=C2OC
The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of veratrone with acetic acid. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a veratrone.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H](C(O8)O)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O)O)O
The molecule is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence.
SMILES: CC1=CCC(=CC1)C(C)CCC=C(C)C
The molecule is a sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group. It is a sesquiterpene and a cyclohexadiene.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O
The molecule is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a hexacosanoic acid.
SMILES: C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)[O-])C(=O)O
The molecule is conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3. It is a conjugate base of a N-benzoyl-4-hydroxyanthranilic acid.
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)OCCCCCN)O)O)O)O)NC=O
The molecule is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a tetrasaccharide derivative.
SMILES: CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC
The molecule is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as octanoyl. It derives from an octanoic acid.
SMILES: C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
The molecule is a quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has a role as a muscle relaxant and a nicotinic acetylcholine receptor agonist. It derives from a hydride of a decane.
SMILES: C([C@@H]1[C@H]([C@@H]([13C@H]([13C@H](O1)O)O)O)O)O
The molecule is a D-glucose that is alpha-D-glucose-in which the carbon atoms at positions 1 and 2 have been replaced by the (13)C isotope. It has a role as a human metabolite. It is a D-glucose and a (13)C-modified compound.
SMILES: CC(=O)NC(CCP(=O)(C)O)C(=O)O
The molecule is a member of acetamides and a member of phosphinic acids. It derives from a glufosinate. It is a conjugate acid of a N-acetylphosphinothricin(2-).
SMILES: C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC3=C(C=C2)OCO3
The molecule is an olefinic compound that is 2,3-dimethylbuta-1,3-diene substituted by a 4-hydroxyphenyl and a 1,3-benzodioxol-5-yl group. It has been isolated from Terminalia sericea. It has a role as an antibacterial agent and a plant metabolite. It is a member of benzodioxoles, a member of phenols and an olefinic compound.
SMILES: CCC/C(=N\\OCC(C)OC1=CC=C(C=C1)Cl)/C2=C(CC(CC2=O)C3CCCSC3)O
The molecule is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-[2-(4-chlorophenoxy)propoxy]butanimidoyl group at position 2 and by a thian-3-yl group at position 5. It is a herbicide used for the control of grass weeds in rice. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an oxime O-ether, a member of monochlorobenzenes, an aromatic ether, an enol, an organosulfur heterocyclic compound and a cyclic ketone.
SMILES: CC1C(C/C=C/C=C/C=C/C(CC(=O)NC2=CC3=C(C(=C2O)CC/C=C(\\C1O)/C)SCC(=O)N3)OC)OC(=O)C4(CC4)NC(=O)C5=CCCCC5
The molecule is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 18. It is isolated from Streptomyces sp. TC-1190 and exhibits growth inhibitory effects on a series of human tumour cell lines. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound, a member of phenols, a secondary alcohol and a cyclopropanecarboxylate ester.
SMILES: CC(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)[O-]
The molecule is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-D-glucosaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a N-acetyl-D-glucosaminic acid.
SMILES: CC/C=C\\C[C@H](/C=C/C=C\\C=C\\C=C\\C(C(CCCC(=O)[O-])O)O)O
The molecule is an icosanoid anion that is the conjugate base of (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a lipoxin anion, an icosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid.
SMILES: CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It derives from an arachidonic acid.
SMILES: Cl[Pd]Cl
The molecule is a palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has a role as a catalyst.
SMILES: C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)\\C)O[C@@H]1C(C)C
The molecule is a milbemycin originally isolated from Streptomyces hygroscopicus with formula C33H48O7 that has insecticidal and anthelmintic proerties. It has a role as an insecticide, an anthelminthic drug and a nematicide.
SMILES: C(/C=C\\C(=O)[O-])C(=O)C(=O)[O-]
The molecule is an oxo dicarboxylate obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid. It derives from a hex-2-enedioate. It is a conjugate base of a (Z)-5-oxohex-2-enedioic acid.
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
The molecule is a urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position. It has a role as a metabolite. It is a sulfonamide, a member of ureas and a member of benzyl alcohols.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
The molecule is a quercetin O-glucoside that is quercetin attached to a beta-D-sambubiosyl residue at position 3 via a glycosidc linkage. It has a role as an antioxidant and a plant metabolite. It is a quercetin O-glucoside, a disaccharide derivative and a tetrahydroxyflavone.
SMILES: CC[C@@](C)(C(=O)C(=O)[O-])O
The molecule is the (S)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is a conjugate base of a (S)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoate.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)OS(=O)(=O)O)O)O
The molecule is a disaccharide derivative that is 4-O-(D-galactopyranosyl)-D-glucopyranose in which the hydroxy group at position 2 of the galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a disaccharide derivative, a partially-defined glycan and an oligosaccharide sulfate.
SMILES: COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\\C5=CC=C(C=C5)O)O)O)O)O)O
The molecule is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and an aromatic ether. It derives from a cis-4-coumaric acid and a malvidin.
SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
The molecule is a catechin that is a flavan substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7 (the trans isomaer). It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a flavan-3,3',4',5,5',7-hexol.
SMILES: C[C@H](C1=CC=CC=C1)N2C=NC=C2C(=O)O
The molecule is ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic.
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
The molecule is the 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis. It has a role as an antibacterial drug, a protein synthesis inhibitor, an environmental contaminant and a xenobiotic.
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
The molecule is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a trihydroxyflavone, a cinnamate ester and a glycosyloxyflavone. It derives from an isoorientin and a trans-sinapic acid.
SMILES: CC1=CCC(=CC1)[C@H](C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
The molecule is a sesquarterpene that is 1,4-cyclohexadiene bearing a methyl substituent at position 1 and a 6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl group at position 4. It is a cyclohexadiene and a sesquarterpene.
SMILES: C1=CC(OC1=O)(CC(=O)O)C(=O)O
The molecule is a 5-oxo-2-furylacetic acid having a carboxy group at the 2-position. It is a furoic acid and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-).
SMILES: C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@]1(OC3)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C
The molecule is a hexacyclic triterpenoid that is D:A-friedooleanan-29-oic acid substituted by a hydroxy group at position 3 and an epoxy group across positions 3 and 24 (the (3beta,20alpha stereoisomer). Isolated from Salacia macrosperma and Tripterygium wilfordii, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a hexacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic hemiketal. It derives from a hydride of a friedelane.
SMILES: C1=CC=C2C(=C1)N=CS2
The molecule is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.
SMILES: CC(=O)CN(CC(=O)C)N=O
The molecule is a nitrosamine that is iminodiacetone that is substituted by a nitroso group at the N-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are not susceptible). It has a role as a carcinogenic agent. It is a nitrosamine and a ketone.
SMILES: CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](CCS)N
The molecule is a dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the alpha-nitrogen of N(epsilon)-acetylated L-lysine.
SMILES: CCCCOC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]
The molecule is an organic bromide salt of butropium. It is a drug which suppresses spasm of smooth muscles of internal organs, inhibits gastric acid secretion and relieves abdominal pain. It is used in the treatment of spasmodic pains associated with gastritis, gastric ulcers and cholelithiasis. It has a role as an antispasmodic drug and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt. It contains a butropium.
SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-].Cl
The molecule is a hydrochloride salt resulting from the mixture of equimolar amounts of metronidazole and hydrogen chloride. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, an antitrichomonal drug and a prodrug. It contains a metronidazole(1+).
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of biochanin A 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a biochanin A 7-O-beta-D-glucoside.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O
The molecule is a glucotriose that is beta-D-glucose in which the hydroxy groups at positions 2 and 4 have each been converted to the corresponding beta-D-glucoside. It is a beta-D-glucoside and a glucotriose.
SMILES: COC(=O)[C@H](CC1=CC=C(C=C1)O)N
The molecule is an L-tyrosyl ester that is the methyl ester of L-tyrosine. It is a methyl ester and a L-tyrosyl ester.
SMILES: C(=C(\\C=C(/C(=O)[O-])\\[O-])/C(=O)[O-])\\C(=O)O
The molecule is a tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxy-cis,cis-muconic acid.
SMILES: C[C@@H]\\1/C=C/C(=C/[C@H](C/C=C/C(=C\\CC[C@@H](/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C1)/C(=C/C=C(\\C)/CNC(=O)[C@H](CO)NC=O)/C)C)OC)/C)OC)/C
The molecule is a macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has a role as a marine metabolite and an antineoplastic agent. It is a macrolide, an ether and a member of formamides. It derives from a L-serine.
SMILES: CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl
The molecule is an ethyl ester resulting from the formal condesnation of the carboxy group of flufenpyr with ethanol. It is used as a contact herbicide for the control of broad-leaved weeds. It acts as a protoporphyrinogen oxidase inhibitor, causing protoporphyrins to accumulate, damaging the membrane structure and cellular function. No longer approved for use in the European Union. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an ethyl ester, an aromatic ether, a pyridazinone, a member of monofluorobenzenes and a member of monochlorobenzenes. It derives from a flufenpyr.
SMILES: CCOCC
The molecule is an ether in which the oxygen atom is linked to two ethyl groups. It has a role as an inhalation anaesthetic, a non-polar solvent and a refrigerant. It is a volatile organic compound and an ether.
SMILES: C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O)C)CO
The molecule is a hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta, 16alpha and C-30 positions and an oxolane bridge across positions 13 and 28. It is a bridged compound, a cyclic ether, a triol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.
SMILES: CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O
The molecule is a tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6. It has a role as an antibacterial drug. It is a member of tetracyclines, a tertiary alpha-hydroxy ketone and a primary carboxamide.