jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1C(=NC2=C(N1)N=C(NC2=O)N)C(C)O
The molecule is a dihydropterin that is 7,8-dihydropteridin-4-one substituted at positions 2, 6 and 7 by amino, 1-hydroxyethyl and methyl groups respectively. It has a role as a bacterial metabolite. It is a dihydropterin, an aromatic amine and a secondary alcohol.
SMILES: CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O
The molecule is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1 and 5; a hydroxy function at C-25 is acetylated. It is a 23,24-dihydrocucurbitacin and a tertiary alpha-hydroxy ketone.
SMILES: CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as eicosyl and linolenyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.
SMILES: CCCCCCCC/C=C\\CCOS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion that is the conjugate base of (3Z)-dodec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dodec-3-en-1-yl hydrogen sulfate.
SMILES: CCCCCCCCCCCCCCC(=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 cholesterol ester obtained by the formal condensation of cholesterol with pentadecanoic acid. It has a role as a mouse metabolite. It derives from a pentadecanoic acid.
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)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)O)CO)O)O)O)O
The molecule is a linear tetrasaccharide comprising three successive D-galactosyl residues and a glucosyl residue at the reducing end joined by sequential alpha-(1->4)-, beta-(1->3)- and beta-(1->4)-linkages.
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)CCN)O
The molecule is an acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A. It derives from a beta-alanine. It is a conjugate acid of a beta-alanyl-CoA(3-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O
The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
SMILES: C[C@]12CCC[C@]([C@@H]1CC[C@@]3([C@@H]2CCC4=COC=C43)C)(C)C(=O)O
The molecule is a tetracyclic diterpenoid that is 3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan substituted by methyl groups at positions 3b, 6 and 9 and a carboxy group at position 6. Isolated from Spongia, it exhibits inhibitory activity against androgen receptor. It has a role as a metabolite and an androgen antagonist. It is a tetracyclic diterpenoid, a monocarboxylic acid and a cyclic ether.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as tetracosanoyl. It is a conjugate base of a N-tetracosanoylsphingosine 1-phosphate.
SMILES: C[C@H](CCC(=O)NCC(=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 the 3-O-sulfo derivative of glycolithocholic acid. It is a steroid sulfate and a bile acid glycine conjugate. It derives from a glycolithocholic acid. It is a conjugate acid of a sulfoglycolithocholate(2-) and a sulfoglycolithocholate anion.
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[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH+](C)C)O
The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-alpha-D-mycaminose.
SMILES: C1=CC(=C(C=C1S(=O)(=O)O)O)O
The molecule is a benzene ring substituted with a sulphonic acid group at position C-1, and hydroxy groups at C-3 and C-4. It has a role as a metabolite. It is a conjugate acid of a 3,4-dihydroxybenzenesulfonate.
SMILES: C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]
The molecule is tetracarboxylate anion of tetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a tetrahydropteroyltri-L-glutamic acid.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC8=CNC=N8)N
The molecule is a forty-four membered polypeptide consisting of L-His, Gly, L-Glu, Gly, L-Thr, L-Phe, L-Thr, L-Ser, L-Asp, L-Leu, L-Ser, L-Lys, L-Gln, L-Met, L-Glu, L-Glu, L-Glu, L-Ala, L-Val, L-Arg, L-Leu, L-Phe, L-Ile, L-Glu, L-Trp, L-Leu, L-Lys, L-Asn, Gly, Gly, LPro, L-Ser, L-Ser, Gly, L-Ala, L-Pro, L-Pro, L-Ser, L-Lys, L-Lys, L-Lys, L-Lys, L-Lys, and L-Lys-NH2 residues joined in sequence. Used as an adjunct to diet and exercise for the treatment of adults with type II diabetes. It has a role as a glucagon-like peptide-1 receptor agonist, a hypoglycemic agent and a neuroprotective agent. It is a polypeptide and a peptidyl amide.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)N)N)O
The molecule is an amino acid amide that is L-tyrosine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-tyrosine derivative.
SMILES: C1=CC=C2C(=C1)C=CO2
The molecule is a benzofuran consisting of fused benzene and furan rings. It is the parent compound of the class of 1-benzofurans. It is a benzofuran and a member of 1-benzofurans.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@H]([C@H](C)N)O
The molecule is a sphingoid that is 1-deoxysphinganine having cis-double bonds at positions 6, 9, 12, and 15. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a 1-deoxysphinganine.
SMILES: CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)[O-]
The molecule is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-phenylalanine. It is an enantiomer of a N-acetyl-L-phenylalaninate.
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N
The molecule is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.
SMILES: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
The molecule is a nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. It is a member of 2-benzofurans, a nitrile, an organofluorine compound, a cyclic ether and a tertiary amino compound. It is a conjugate base of a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N
The molecule is a tripeptide composed of L-leucine, L-aspartic acid and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-serine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCCCC)O
The molecule is a C20 dihydroceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a C20 dihydroceramide and a N-(ultra-long-chain-acyl)-sphingoid base.
SMILES: CCCCCCCCCCCCCCC/C=C/[C@H](C(=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/CC/C=C(\\C)/CCCCCC)O)O
The molecule is a glucosylceramide isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite and an antimicrobial agent.
SMILES: CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)C
The molecule is a stilbenoid derivative isolated from Macaranga alnifolia and Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a stilbenoid, an organic heterotricyclic compound, a member of resorcinols and a cyclic ether.
SMILES: CC1C23C4=C([C@@](C(=N4)/C=C\\5/C(=C([C@@]([N-]5)(CC6=C([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])C)CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-].[Co]
The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5A.
SMILES: C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N
The molecule is an alkaloid isolated from the marine dinoflagellates and cyanobacteria that causes paralytic shellfish poisoning. It has a role as a neurotoxin, a toxin, a sodium channel blocker and a marine metabolite. It is a carbamate ester, a member of guanidines, an alkaloid, a pyrrolopurine and a ketone hydrate.
SMILES: CC(C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)C=O
The molecule is an ergot alkaloid that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 2-methyl-3-oxopropyl group (the 4R,5R diastereoisomer). It is an ergot alkaloid, an organic heterotricyclic compound and an aldehyde. It is a conjugate base of a dihydrochanoclavine-I aldehyde(1+).
SMILES: C[Se]C[C@@H](C(=O)O)[NH3+]
The molecule is an L-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-L-selenocysteine. It is an enantiomer of a Se-methyl-D-selenocysteinium.
SMILES: CCC(C)C(C(=O)O)O
The molecule is a branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2. It is a branched-chain fatty acid, a short-chain fatty acid and a 2-hydroxy fatty acid. It is a conjugate acid of a 2-hydroxy-3-methylpentanoate.
SMILES: C(/C=C/C(=O)O)C(=O)O
The molecule is a pentenedioic acid that is pent-2-ene substituted by carboxy groups at positions 1 and 5. It has a role as a human metabolite. It is a conjugate acid of a glutaconate(1-).
SMILES: CCCC(=O)SCC[N+](C)(C)C
The molecule is a quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity.
SMILES: CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
The molecule is a hydroxypiperidine that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor and an anti-HIV agent. It is a member of piperidines and a tertiary amino compound. It derives from a duvoglustat.
SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E)-docosapentaenoyl. It has a role as a rat metabolite and a mouse metabolite.
SMILES: CC1=C(SC(=N1)C(=O)O)CCOP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
The molecule is an 1,3-thiazolemonocarboxylic acid that is ADP in which one of the diphosphate hydrogens has been replaced by a 2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethyl group. It derives from an ADP. It is a conjugate acid of an ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-).
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O
The molecule is the N(6)-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate. It has a role as a fundamental metabolite. It derives from a succinic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a N(6)-(1,2-dicarboxylatoethyl)-AMP(4-).
SMILES: C1=CC=C(C(=C1)O)OC(=O)/C=C\\C=C(/C(=O)O)\\[O-]
The molecule is a 6-oxo monocarboxylic acid anion. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid.
SMILES: CCCCCCCCCCCC(=O)CC(=O)O
The molecule is a C14, long-chain fatty acid carrying an oxo- group at position 3. It is a long-chain fatty acid and a 3-oxo fatty acid. It derives from a tetradecanoic acid.
SMILES: CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
The molecule is a (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has a role as a phytotoxin and a metabolite. It is an enantiomer of a (6R,9S)-vomifoliol.
SMILES: CP(=O)(CCC(=O)C(=O)O)O
The molecule is a butyric acid derivative having an oxo group at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. It derives from a butyric acid. It is a conjugate acid of a 4-(hydroxymethylphosphinyl)-2-oxobutyrate.
SMILES: C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3
The molecule is a benzophenanthridine alkaloid that is sanguinarine bearing a methoxy substituent at position 10. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine.
SMILES: C(C=O)S(=O)[O-]
The molecule is an organosulfinate oxoanion resulting from the deprotonation of the sulfino group of sulfinoacetaldehyde. The major species at pH 7.3. It is a conjugate base of a sulfinoacetaldehyde.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine(1-).
SMILES: CCCCCCCC(=O)OC
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has a role as a metabolite. It is a fatty acid methyl ester and an octanoate ester.
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
The molecule is a UDP-N-acetyl-mannosaminouronic acid in which the N-acetyl-mannosaminouronic acid fragment has D-configuration. It derives from a N-acetyl-D-mannosaminouronic acid. It is a conjugate acid of an UDP-N-acetyl-D-mannosaminouronate(3-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)OC)NC(=O)C)CO)O)O
The molecule is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-octacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid.
SMILES: CC1=NC=C(C(=C1O)C[NH2+][C@@H](CCCCNC(=O)C)C(=O)[O-])COP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion that is the dianion of N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.
SMILES: C1=CC=C2C(=C1)N[C@@H]3C(=N2)C=CC=C3C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of (10aS)-10,10a-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (10aS)-10,10a-dihydrophenazine-1-carboxylic acid.
SMILES: CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O
The molecule is a hydrate that is the hemihydrate form of canagliflozin. Used for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a canagliflozin.
SMILES: C1C(=CC(=O)O1)N(CC2=CN=C(C=C2)Cl)CC(F)F
The molecule is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-chloropyridin-3-yl)methyl, 2,2-difluoroethyl, and 5-oxo-2,5-dihydrofuran-3-yl groups, respectively. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests in a variety of crops. It has a role as a nicotinic acetylcholine receptor agonist and an insecticide. It is a butenolide, a monochloropyridine, an organofluorine insecticide, an enamine and a tertiary amino compound.
SMILES: C([C@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O
The molecule is a D-idofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration at the anomeric centre. It is an enantiomer of an alpha-L-idofuranose.
SMILES: COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O
The molecule is a member of the class of hydroxyisoflavans that is isoflavan substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. Isolated from Glycyrrhiza uralensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a plant metabolite and a phytoalexin. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan.
SMILES: COC(=O)C(C1CCCCN1)C2=CC=CC=C2
The molecule is a amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a piperidin-2-yl group. It is a member of piperidines, a methyl ester and a beta-amino acid ester.
SMILES: CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O
The molecule is an aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has a role as an Escherichia coli metabolite. It is an aminopyrimidine and an alkyl diphosphate. It is a conjugate acid of a 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-).
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. It has a role as a phytoestrogen and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a daidzein. It is a conjugate acid of a formononetin(1-).
SMILES: CSCCCC/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 a thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group. It derives from a butylglucosinolate. It is a conjugate base of a glucoerucin.
SMILES: CCCCNC(=O)[C@H](C)NC(=O)[C@@H](C1=CC=C(C=C1)O)N
The molecule is a dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-alanine derivative.
SMILES: C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O
The molecule is a dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a hypoglycemic agent, an antineoplastic agent, an EC 3.5.2.6 (beta-lactamase) inhibitor and a prodrug. It is a benzoate ester, a member of benzoic acids, a member of phenols and a member of salicylates. It derives from a salicylic acid.
SMILES: CCN(CC)CCOC1=C(C(=CC=C1)OCCN(CC)CC)OCCN(CC)CC
The molecule is a tertiary amine non-depolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group. It has a role as a muscle relaxant, a cholinergic antagonist and a drug allergen.
SMILES: CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)O[C@H]3O)/C
The molecule is a sesterterpenoid isolated from the marine sponge Luffariella variabilis and which has been shown to exhibit inhibitory activity towards phospholipase A2. It has a role as a metabolite, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a butenolide, a lactol and a sesterterpenoid.
SMILES: CC(=O)CC1=CC=CC=C1
The molecule is a propanone that is propan-2-one substituted by a phenyl group at position 1. It is a member of propanones and a methyl ketone.
SMILES: CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O
The molecule is a macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from Streptomyces filipinensis. It has a role as a bacterial metabolite and a fluorescent probe. It is a macrolide, a polyol and an olefinic compound.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
The molecule is a glycosyl glycoside consisting of beta-D-galactopyranose and D-galactopyranose residues joined by a (1->1) glycosidic bond. It is a glycosyl glycoside and a partially-defined glycan. It derives from a beta-D-galactose and a D-galactopyranose.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3C(C(=NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)N)N)COP(=O)(O)O)O
The molecule is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O
The molecule is a pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a D-ribosylnicotinate.