jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
The molecule is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine. It has a role as an antihypotensive agent and an alpha-adrenergic agonist.
SMILES: CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCCCC)O
The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 38:0(1-).
SMILES: CC(=O)C1=CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C
The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a methyl ketone.
SMILES: C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC
The molecule is an acylcholine in which the acyl group specified is sinapoyl. It has a role as a photosynthetic electron-transport chain inhibitor, an antioxidant and a plant metabolite. It derives from a trans-sinapic acid.
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-4-hydroxybenzoate.
SMILES: COC1=C(C=CC(=C1)CCC(=O)O)O
The molecule is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has a role as a human xenobiotic metabolite, a plant metabolite, a mouse metabolite and an antioxidant. It is a monocarboxylic acid, a phenylpropanoid and a member of guaiacols. It derives from a propionic acid. It is a conjugate acid of a dihydroferulate.
SMILES: C/C=C(\\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C
The molecule is a sesquiterpene lactone that is a 3alpha-hydroxy epimer of heliangin. Isolated from Eupatorium kiirunense, it exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an epoxide and a sesquiterpene lactone. It derives from a tiglic acid.
SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
The molecule is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has a role as a human metabolite. It is a member of retinals and an enal.
SMILES: CC1=C(C2=CC(=C(C=C2C(=O)C1=O)O)O)O
The molecule is a naphthoquinone that is naphthalene-1,4-dione substituted by hydroxy groups at positions 2, 6 and 7 and a methyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
SMILES: C1=CC(=CC(=C1)Cl)[N+](=O)[O-]
The molecule is a C-nitro compound that is nitrobenzene in which one of the meta- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes.
SMILES: C1=C(C2=C(N1)N=C(NC2=O)N)C[NH2+][C@@H]3[C@H]([C@H]([C@H]4[C@@H]3O4)O)O
The molecule is an organic cation that is the conjugate acid of epoxyqueuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an epoxyqueuine.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OCC(=O)O
The molecule is a steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a steroid acid, a 3-oxo-Delta(4) steroid and a monocarboxylic acid.
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3[O-])O
The molecule is a phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is a conjugate base of a nataloe-emodin.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
SMILES: CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O
The molecule is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18R stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a rat metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E2(1-).
SMILES: C1=C(C(=C(C(=C1SC[C@@H](C(=O)O)N)O)O)SC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
The molecule is an L-tyrosine derivative that is L-DOPA in which the hydrogens at positions 2 and 5 on the phenyl ring are replaced by cysteinyl groups. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a S-conjugate, a S-organyl-L-cysteine, a L-tyrosine derivative, a tricarboxylic acid, a triamine, an aryl sulfide and a member of catechols. It derives from a L-dopa.
SMILES: CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3NC2=O
The molecule is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group has been replaced by a p-(dimethylamino)phenyl group. SU 4312 is a vascular endothelial growth factor (VEGF) receptor protein tyrosine kinase 1/2 and platelet derived growth factor (PDGF) receptor inhibitor. It also inhibits the neuronal nitric oxide synthase (NOS) and exhibits neuroprotection against NO-mediated neurotoxicity. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a vascular endothelial growth factor receptor antagonist. It is a member of oxindoles, a tertiary amino compound and a substituted aniline.
SMILES: C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C
The molecule is a macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a member of 1,3-thiazoles, a beta-hydroxy ketone, a lactam, a macrocycle and an epoxide.
SMILES: C1=C(C=C(C(=CC1=O)[O-])O)C(=O)O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of stipitatic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a stipitatic acid. It is a conjugate acid of a stipitatate(2-).
SMILES: C1=C(C(=CC(=O)C1=O)O)CC(C(=O)O)N
The molecule is a non-proteinogenic alpha-amino acid that is alanine substituted at position 3 by a 2-hydroxy-1,4-benzoquinon-5-yl group. It is a non-proteinogenic alpha-amino acid and a member of monohydroxy-1,4-benzoquinones. It is a tautomer of a topaquinone zwitterion.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
The molecule is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of gamma-linolenic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a gamma-linolenic acid.
SMILES: C[C@@H]([C@@H]([C@H](C(=O)COP(=O)(O)O)O)O)O
The molecule is a deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a L-rhamnulose. It is a conjugate acid of a L-rhamnulose 1-phosphate(2-).
SMILES: CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]
The molecule is an organic chloride salt having 6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium as the cation. Used with methyl green to selectively demonstrate RNA (red) in contrast to DNA (green) with the Unna-Pappenheim method. It has a role as a histological dye. It is an iminium salt and an organic chloride salt. It contains a pyronin Y cation.
SMILES: C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8C[C@@H](N[C@H](C8=C(C=C7O)O)C)C)O
The molecule is a dimeric isoquinoline alkaloid isolated from Ancistrocladus abbreviatus and has been shown to exhibit anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It is an isoquinoline alkaloid, a polyphenol, a ring assembly, a member of isoquinolines, an aromatic ether, a methoxynaphthalene and a member of naphthols.
SMILES: CC(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
The molecule is a glycosyl alditol derivative consisting of beta-D-galactopyranose and N-acetyl-D-galactosaminitol joined in sequence by a (1->3) glycosidic bond. It is a glycosyl alditol derivative and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosaminitol.
SMILES: CC(CCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O
The molecule is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 19. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a long-chain fatty acid, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 19-hydroxyleukotriene B4(1-).
SMILES: C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)O)O
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.
SMILES: CO[C@@H]1CO[C@H]([C@@H]([C@H]1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6
The molecule is a member of the class of cleistanthins that is the 4-O-3,4-di-O-methyl-beta-D-xylopyranoside of 1,3-dihydronaphtho[2,3-c]furan-4-ol which is substituted by an oxo group at position 1, methoxy groups at positions 6 and 7, and a 1,3-benzodioxol-5-yl group at position 9. It is one of the toxic principles in Cleistanthus collinus. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a xylose derivative and a member of cleistanthins.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)O)O)O
The molecule is alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp in which the configuration of the anomeric carbon of the galactose residue at the reducing end is beta.
SMILES: C[N+]1(CCCCC1)CC2=CC=C(C=C2)C(=O)NCCO
The molecule is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by an (N-methylpiperidinio)methyl group. It has a role as a hapten. It is a monocarboxylic acid amide, a piperidinium ion and a member of benzamides.
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)C
The molecule is an L-valine derivative in which one of the amino hydrogens of L-valine has been replaced by an acetyl group. It is a N-acetyl-L-amino acid and a L-valine derivative. It is a conjugate acid of a N-acetyl-L-valinate.
SMILES: C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO
The molecule is a tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). It is a tetracyclic diterpenoid and a cyclic terpene ketone.
SMILES: C1=CC=C(C=C1)CC(=O)O
The molecule is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It derives from an acetic acid. It is a conjugate acid of a phenylacetate.
SMILES: C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
The molecule is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (R)-enantiomer of fenticonazole. It is a conjugate base of a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole.
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O
The molecule is a steroid glucosiduronic acid that is 5alpha-androstane-3beta,17beta-diol having a single beta-D-glucuronic acid residue attached at position 17. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid and a 3beta-hydroxy steroid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-).
SMILES: C1=CC=C(C(=C1)O)O
The molecule is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-).
SMILES: C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)N
The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucosyl and beta-D-glucuronosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.
SMILES: C1[C@H](C(=O)N[C@@H]1COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=N)N)CC(=O)O
The molecule is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by carboxymethyl and hydroxymethyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4'-carbamimidoylbiphenyl-4-yl group (the S,S-diastereoisomer). A figrinogen receptor antagonist. It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a monocarboxylic acid, a carboxamidine and a member of pyrrolidin-2-ones.
SMILES: CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and myristoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid.
SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-])O
The molecule is conjugate base of prostaglandin A1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin A1.
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C
The molecule is a pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an ursane.
SMILES: CN1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
The molecule is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is a conjugate base of a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine.
SMILES: C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)C)O
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide, an acetate ester and a tertiary alpha-hydroxy ketone.
SMILES: C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid. It has a role as a plant metabolite. It is a cyclitol carboxylic acid and a cinnamate ester. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a trans-5-O-caffeoyl-D-quinate.
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is heptadecanoyl. It has a role as a mouse metabolite. It derives from a heptadecanoic acid.
SMILES: C1=CC(=CC=C1C=O)S(=O)(=O)[O-]
The molecule is an arenesulfonate that is the conjugate base of 4-formylbenzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-formylbenzenesulfonic acid.
SMILES: C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@@H]2CC[C@H]([C@]4(C3)CCC(=O)O4)[C@@](C)(CO)O)C)C)C(=O)O
The molecule is a tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an oxaspiro compound, a tetracyclic triterpenoid, a gamma-lactone, a diol and a monocarboxylic acid.
SMILES: C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]
The molecule is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium salt, an atracurium besylate and an organosulfonate salt. It contains a cisatracurium.
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
The molecule is a glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from a D-glucopyranuronic acid.
SMILES: C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br
The molecule is an indolyl carbohydrate that is the alpha-D-glucoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-glucoside. It derives from an indoxyl.
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O
The molecule is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and a henicosanoic acid.
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC(CNC(=O)C=C(C)C)C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34
The molecule is an alkaloid ester obtained by formal condensation of cystodytin D with elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an enamide, an enone, an organic heterotetracyclic compound, an alkaloid ester and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid, an elaidic acid and a cystodytin D.
SMILES: C/C=C(/C)\\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O
The molecule is an azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system. It is an azabicycloalkane, a diester and a 2-methylbut-2-enoic acid. It derives from an angelic acid and an isocrotonic acid.
SMILES: CC(=CCC/C(=C/CCC(=O)C)/C)C
The molecule is a monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including Nelumbo nucifera. It has a role as a flavouring agent, a fragrance, a volatile oil component and a plant metabolite. It contains a geranyl group.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OC[C@@H]5[C@@H]([C@@H]([C@H](C(O5)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O
The molecule is a seven-membered branched galactosamine oligosaccharide that consists of a branched tetrasaccharide unit alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc, attached by a glycosidic linkage to position 6 of the GalNAc residue of the trisaccharide alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-D-GalNAc. It has a role as an epitope. It is a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)O
The molecule is a hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a hydroxy monocarboxylic acid and a tertiary alcohol.
SMILES: C1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl
The molecule is a salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety. It has a role as a drug allergen. It is a member of salicylanilides and a dichlorobenzene. It derives from a salicylanilide.
SMILES: CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCC
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 dodecanoyl (lauroyl). It derives from a dodecanoic acid.
SMILES: C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
The molecule is a 3-oxo steroid that is cortisone in which the double bond between positions 4 and 5 has been reduced to a single bond. It is a 3-oxo steroid, an 11-oxo steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisone.
SMILES: C1=CC=C(C=C1)C#N
The molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is a member of benzenes and a nitrile.
SMILES: C(CN)CP(=O)(O)O
The molecule is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 3-aminopropyl group. It is a partial agonist of GABAB receptors. It has a role as a GABAB receptor agonist. It is a primary amino compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a tautomer of a (3-aminopropyl)phosphonic acid zwitterion.