jablonkagroup/chebi_20 huggingface dataset:
SMILES: C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCCO
The molecule is a hydroxy fatty acid anion that is the conjugate base of 26-hydroxyhexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and an omega-hydroxy fatty acid anion. It is a conjugate base of a 26-hydroxyhexacosanoic acid.
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\\COP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment. It has a role as an Escherichia coli metabolite. It is a polyprenyl glycosyl phosphate and a N-acyl-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
SMILES: CCCCCCCCC(C)CC(=O)CC1=CC(=CC(=O)O1)O
The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 4-methyl-2-oxododecyl group.
SMILES: CCCCC/C=C\\C=C\\C(CCCCCCCC(=O)[O-])O
The molecule is a HODE(1-) that is the conjugate base of 9-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a 9-HODE.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
The molecule is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a steroid glucosiduronic acid and a beta-D-glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 3-O-(beta-D-glucuronide)(1-).
SMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC
The molecule is a piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of a donepezil.
SMILES: C(=[N-])=[N-]
The molecule is an organic nitrogen anion formed from cyanamide by loss of its two protons. It is a conjugate base of a cyanamide.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)[O-])C(=O)[O-])NC(=O)[C@H](CS)[NH3+])O)O)O
The molecule is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of bacillithiol; major species at pH 7.3. It is a conjugate base of a bacillithiol.
SMILES: [NH4+].[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+2]
The molecule is a compound of ammonium, iron and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It is a metal sulfate, an iron molecular entity and an ammonium salt. It contains an iron(2+).
SMILES: C1C[C@H](N=C1)C(=O)O
The molecule is a 1-pyrroline-5-carboxylic acid in which the chiral centre has S configuration. It is a conjugate acid of a (S)-1-pyrroline-5-carboxylate. It is an enantiomer of a (R)-1-pyrroline-5-carboxylic acid.
SMILES: C[C@H](CCC[C@H](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@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C
The molecule is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA.
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N
The molecule is a kanamycin that is kanamycin A in which the 3''-amino group is replaced by a hydroxy group. It derives from a kanamycin A. It is a conjugate acid of a kanamycin D(3+).
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
The molecule is a glucotriose consisting of alpha-D-glucopyranose, D-glucopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is a glucotriose and a partially-defined glycan. It derives from a nigerose.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O
The molecule is a branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetylbeta-D-glucosamine, all linked (1->3), with an alpha-L-fucose residue (1->4)-linked to each N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diglyceride in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid.
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\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion that is the dianion of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate.
SMILES: C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-epicatechin. It has a role as a metabolite. It is a catechin, a gallate ester and a polyphenol. It derives from a gallic acid and a (+)-epicatechin.
SMILES: C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]6[C@H](O[C@@H]([C@@H]6O)N7C=NC8=C7C=CC(=C8)O)CO)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[Co]
The molecule is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has a role as a cofactor. It is a conjugate acid of a 5-hydroxybenzimidazolylcob(I)amide(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)[NH3+]
The molecule is an organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3-amino-2,3-dideoxy-scyllo-inosose.
SMILES: CC1(C2=C(C=CC(=C2OC)OC)C3=C4C1=NC=CC4=CC(=C3)OC)O
The molecule is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has a role as a plant metabolite. It is an aporphine alkaloid, a polyether, an aromatic ether and a tertiary alcohol.
SMILES: C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1
The molecule is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid. Ochratoxin B differs from the more naturally abundant ochratoxin A in the absence of the dihydroisocoumarin chlorine atom. It has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion. It inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 mug/ ml but lacks the genotoxic activity of ochratoxin A, even at higher concentrations. It has a role as an Aspergillus metabolite, a Penicillium metabolite, a mycotoxin and a calcium channel blocker. It is a phenylalanine derivative, a N-acyl-L-phenylalanine and a member of isochromanes.
SMILES: C[C@@H](C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F
The molecule is a dipeptide consisting of alanylphenylglycine derivatised as a 3,5-difluorophenylacetamide at the amino terminal and a tert-butyl ester at the carboxy terminal. A gamma-secretase inhibitor. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dipeptide, a difluorobenzene, a carboxylic ester and a tert-butyl ester.
SMILES: CCCCCCCCC/C=C\\C(=O)NC1CC1
The molecule is an enamide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of cyclopropylamine. It is an enamide, a fatty amide and a secondary carboxamide. It derives from a cyclopropylamine.
SMILES: CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=CC=C4)OC
The molecule is a C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic linkage. It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a member of chromones, a C-glycosyl compound, a cinnamate ester and a secondary alcohol.
SMILES: COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O
The molecule is a member of the class of chalcones that is isoliquiritigenin in which one of the hydroxy groups at position 2' is replaced by a methoxy group. It has a role as a metabolite. It is a member of chalcones, a monomethoxybenzene and a member of phenols. It derives from an isoliquiritigenin.
SMILES: CC(=CCC1=C(C(=C(C2=C1OC3=CC(=C(C=C3C2=O)O)O)O)C(C)(C)C=C)O)C
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols.
SMILES: CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O
The molecule is a benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid. It has a role as a metabolite. It is a member of benzophenones, a carboxylic ester and a member of phenols. It derives from a demethylsulochrin. It is a conjugate acid of a sulochrin(1-).
SMILES: [O-][W](=O)(=O)[O-]
The molecule is a divalent inorganic anion obtained by removal of both protons from tungstic acid. It is a divalent inorganic anion and a tungsten oxoanion. It is a conjugate base of a hydrogentungstate.
SMILES: CC(C)C1=C2CC[C@@H]3[C@@]4(C2=C(C=C1)OC4)CCCC3(C)C
The molecule is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14 at an epoxy group across positions 11 and 17. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a cyclic ether and an organic heterotetracyclic compound.
SMILES: CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5
The molecule is an organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an antileishmanial agent. It is an organic heterotricyclic compound, a monomethoxybenzene and a monocarboxylic acid amide.
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O
The molecule is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-).
SMILES: CCCCC[C@@H]1[C@@H](O1)C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)OO
The molecule is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 8S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate.
SMILES: CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
The molecule is a capsaicinoid. It has a role as a non-narcotic analgesic, a voltage-gated sodium channel blocker and a TRPV1 agonist.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 12-hydroxylauric acid. It is a conjugate acid of an oscr#20(1-).
SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O
The molecule is the monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group. It has a role as a human metabolite, an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a monoiodotyrosine. It is a tautomer of a 3-iodo-L-tyrosine zwitterion.
SMILES: C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+]
The molecule is an organic sodium salt having tazobactam(1-) as the counterion; used in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It contains a tazobactam(1-).
SMILES: C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3N4CC(C4)F)N)CO
The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
SMILES: CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC
The molecule is a monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a quinolone, a monohydroxyquinoline, a member of indanes, a secondary alcohol and a secondary amino compound. It is a conjugate base of an indacaterol(1+).
SMILES: C([C@H](C(=O)O)O)C(=O)O
The molecule is an optically active form of malic acid having (R)-configuration. It is a conjugate acid of a (R)-malate(2-). It is an enantiomer of a (S)-malic acid.
SMILES: CC1=C(C2=C(C3=C1OC4=C([C@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O
The molecule is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid, a member of phenols and an ether.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#10. It is a conjugate acid of an oscr#10-CoA(4-).
SMILES: CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCC(=O)[O-]
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid.
SMILES: C(C(=O)[C@@H](C(=O)O)O)OP(=O)(O)O
The molecule is the ketoaldonic acid phosphate formed formally from L-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It derives from a L-erythronic acid. It is a conjugate acid of a (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.
SMILES: CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCC=CCCCCCC
The molecule is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as octadec-11-enoyl. It has a role as a Mycoplasma genitalium metabolite.
SMILES: C(C(O)P(=O)(O)[O-])[NH3+]
The molecule is a zwitterion resulting from a transfer of a proton from the phosphonate to the amino group of (2-amino-1-hydroxyethyl)phosphonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 1-hydroxy-2-aminoethylphosphonic acid.
SMILES: C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O.Br
The molecule is a hydrobromide salt prepared from N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist and a prodrug. It contains a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
SMILES: CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an antiparasitic agent, an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a hepatotoxic agent, a prodrug, a pyrimidine synthesis inhibitor, an immunosuppressive agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a tyrosine kinase inhibitor. It is a monocarboxylic acid amide, a member of isoxazoles and a member of (trifluoromethyl)benzenes.
SMILES: CC(=CCC[C@](C)(C=C)OC(=O)C)C
The molecule is a racemate comprising equimolar amounts of (R)- and (S)-linalyl acetate. It forms a principal component of the essential oils from bergamot and lavender. It has a role as a flavouring agent, an antimicrobial agent and a food component. It contains a (R)-linalyl acetate and a (S)-linalyl acetate.
SMILES: CCC(C1=CC=CC=C1)C(=O)O
The molecule is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid.
SMILES: COC1=CC=CC(=C1O)C(=O)O
The molecule is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has a role as a metabolite.
SMILES: CSCCC(C(C(=O)[O-])O)C(=O)[O-]
The molecule is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(2-methylthioethyl)malic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-methylthioethyl)malic acid.
SMILES: CCCCC(=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 acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a pentanoyl-CoA.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCC)O
The molecule is a ceramide that is the N-tetracosanoyl derivative of C17-sphingosine. It is a N-acylheptadecasphingosine, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a C17 sphingosine(1+) and a tetracosanoic acid.
SMILES: C(COP(=O)(O)OC[C@@H](C(=O)O)N)N=C(N)NP(=O)(O)O
The molecule is a phosphoramide consisting of L-lombricine having a phospho group attached to the guanidine. It derives from a L-lombricine. It is a conjugate acid of a N-phosphonato-L-lombricine(2-). It is an enantiomer of a N-phospho-D-lombricine.
SMILES: CC(C)(C)C#C/C=C/C[NH+](C)CC1=CC=CC2=CC=CC=C21
The molecule is an organic cation that is the conjugate acid of terbinafine, obtained by protonation of the amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a terbinafine.
SMILES: CN/C(=[N+](/CCC[C@@H](C(=O)[O-])[NH3+])\\O)/N
The molecule is an L-arginine derivative in which the omega-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is a L-arginine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-argininium(1+).
SMILES: CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)O
The molecule is an acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cinnamoyl-CoA.
SMILES: C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@H]5[C@H](O5)[C@H]6C(O6)(C)C
The molecule is a tirucallane terpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone and a tirucallane triterpenoid.
SMILES: CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
The molecule is a sulfonamide and a thienothiazine. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC(=O)O
The molecule is an O-acylcarnitine having (9Z)-17-carboxyheptadec-9-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
The molecule is a steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate sulfate(2-).
SMILES: C[C@H]1C[C@]2([C@H]([C@H]1OC(=C)C)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)OC(=C)C)OC(=O)/C=C/C4=CC=CC=C4
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester and a lathyrane diterpenoid.