jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCC3=CC=C(C=C3)O
The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
SMILES: CC(C)N(C)S(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)N2C(=O)C=C(N(C2=O)C)C(F)(F)F
The molecule is a member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isopropyl group, while the other has been substituted by a 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoyl group. An important BASF herbicide, not registered in Europe but sold in USA, Canada and several other countries to control weeds in a wide range of food crops. Often mixed with other products such as glyphosate. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monochlorobenzenes, a member of monofluorobenzenes and a member of sulfamides. It derives from a uracil.
SMILES: CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2
The molecule is an aminoquinoline that consists of quinoline in which the hydrogen at position 2 is substituted by a 4-methylpiperazin-1-yl group. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a serotonergic agonist. It is a N-alkylpiperazine, a N-arylpiperazine and an aminoquinoline.
SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
The molecule is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (+)-catechin.
SMILES: C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O
The molecule is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3' and 4' respectively. It has a role as a plant metabolite. It derives from an aurone. It is a conjugate acid of an aureusidin-6-olate.
SMILES: O.O.O.O.O.O.[Cl-].[Cl-].[Ca+2]
The molecule is a hydrate that is the hexahydrate form of calcium chloride. It is a calcium salt, a hydrate, an inorganic chloride and a halide mineral. It contains a calcium dichloride.
SMILES: C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O
The molecule is a 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of 1,3-thiazoles, a nitrile, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug.
SMILES: CCCCC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\CCCC(=O)O)O
The molecule is a HETE having a (9S)-hydroxy group and (5Z)-, (7E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,7,11,14-tetraenoic acid.
SMILES: C[C@@H]([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O
The molecule is the 1-O-phospho derivative of L-fuculose. It derives from a L-fuculose. It is a conjugate acid of a L-fuculose 1-phosphate(2-).
SMILES: CC1=C(C(=CC2=C1OC(=O)C3=C(C(=C(C(=C3O2)C=O)O)Cl)C)O)CC=C(C)C
The molecule is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. It has a role as an antimalarial and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotricyclic compound, a polyphenol and an organochlorine compound.
SMILES: CC1=NN(N=N1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C
The molecule is a pivaloyloxymethyl ester, a member of cephams, an oxime O-ether, a member of tetrazoles and a member of 1,3-thiazoles.
SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C
The molecule is a diamino-1,3,5-triazine that is N-tert-butyl-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine.
SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O
The molecule is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying two additional hydroxy substituents at positions 4 and 5 as well as a phenyldiazenyl substituent at position 3. The disodium salt is the biological stain 'acid red 29'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthalenediols. It is a conjugate acid of a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.
SMILES: C1CCC(CC1)C2=CC3=C(C=C2)N4CC[NH2+][C@@H]5C4=C3CCC5
The molecule is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-tetrindole. It is an enantiomer of a (R)-tetrindole(1+).
SMILES: C(C[C@@H](C(=O)O)N)CNO
The molecule is a member of the class of hydroxylamines that is L-ornithine in which one of the N(5)-amino hydrogens is replaced by a hydroxy group. It is a L-ornithine derivative, a member of hydroxylamines and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-hydroxy-L-ornithine zwitterion.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
The molecule is an amino trisaccharide in which two galactose residues, linked alpha(1->4), are linked beta(1->3) to an N-acetylgalactosamine residue. It is an amino trisaccharide and a galactosamine oligosaccharide.
SMILES: CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O
The molecule is a 14,15-EET in which the epoxy moiety has 14R,15S-configuration. It is a conjugate acid of a (14R,15S)-EET(1-). It is an enantiomer of a (14S,15R)-EET.
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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
SMILES: C1=CC(=CN=C1)NC(=O)C2=CC(=CC(=C2)C(=O)NC3=CN=CC=C3)C(=O)NC4=CN=CC=C4
The molecule is a tricarboxylic acid triamide resulting from the formal condensation of the each carboxy group or benzene-1,3,5-tricarboxylic acid with the primary amino group of a molecule of 3-aminopyridine. It is a tricarboxylic acid triamide and a secondary carboxamide. It derives from a benzene-1,3,5-tricarboxylic acid.
SMILES: CC(C(=O)C1=CC=CC=C1)NC
The molecule is an aromatic ketone that is propiophenone in which the hydrogen alpha- to the keto group has been replaced by a methylamino group. It is an aromatic ketone and a secondary amino compound.
SMILES: CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
The molecule is a benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound and a benzenedicarboxamide.
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)OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O
The molecule is a mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->3) and alpha(1->6), to the residue proximal to that at the reducing end is also linked alpha(1->6) a fourth D-mannose residue.
SMILES: CCOC(=O)/C=C\\C
The molecule is a but-2-enoate ester obtained by the formal condensation of isocrotonic acid with ethanol. It has a role as a metabolite. It derives from an isocrotonic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)O
The molecule is a branched amino trisaccharide comprising an N -acetyl-alpha-D-galactosamine residue at the reducing end, to which are (1->3)- and (1->6)-linked two N -acetyl-alpha-D-glucosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: CCCCCCCCC(C(CCCCCCCC(=O)[O-])O)O
The molecule is a long-chain fatty acid anion that is the conjugate base of 9,10-dihydroxystearic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 9,10-dihydroxyoctadecanoic acid.
SMILES: C[C@H](C(=O)O)[NH3+]
The molecule is an alaninium that is the conjugate acid of D-alanine. It has a role as a human metabolite. It is a conjugate acid of a D-alanine. It is an enantiomer of a L-alaninium.
SMILES: CC(C/C=C/C=C/CCC(=C)CC(C)C/C(=C/C(=O)O)/C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O
The molecule is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, an alpha,beta-unsaturated monocarboxylic acid and a secondary carboxamide.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCC)O
The molecule is a D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is docosananoyl and the D-galactosyl component has beta anomeric configuration. It has a role as a mouse metabolite. It derives from a docosanoic acid.
SMILES: C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\\C)OC)(NC(=O)O2)O
The molecule is an organic heterotetracyclic compound and 19-membered macrocyclic lactam that is maytansine in which one of the hydrogens of the terminal N-acetyl group is replaced by a sulfanylmethyl group. It has a role as an antineoplastic agent and a tubulin modulator. It is an alpha-amino acid ester, a carbamate ester, an epoxide, an organic heterotetracyclic compound, an organochlorine compound, a thiol and a maytansinoid. It derives from a maytansine.
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4.Cl
The molecule is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of the hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains a rolapitant(1+).
SMILES: C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2]
The molecule is a ruthenium coordination entity consisting of ruthenium(II) bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It contains a 2,2'-bipyridine.
SMILES: COC(=O)COC(=O)/C=C/C1=CC(=C(C=C1)O)O
The molecule is a cinnamate ester obtained by the condensation of trans-caffeic acid with methyl hydroxyacetate. It is isolated from the leaves of Parthenocissus tricuspidata and exhibits antioxidant activity. It has a role as a radical scavenger and a plant metabolite. It is a cinnamate ester, a member of catechols and a methyl ester. It derives from a trans-caffeic acid and a glycolic acid.
SMILES: COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O
The molecule is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an oroxylin A 7-O-beta-D-glucuronide.
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)OS(=O)(=O)O)O)O)CO)O)NC(=O)C)O)O)O
The molecule is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate and an amino trisaccharide.
SMILES: CCCC[C@@H](/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O
The molecule is a 16-HETE(1-) that is the conjugate base of 16(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(S)-HETE. It is an enantiomer of a 16(R)-HETE(1-).
SMILES: C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6
The molecule is a dihydroagarofuran sesquiterpenoid that is the 15-acetoxy derivative of orbiculin G. It is isolated from Microtropis japonica and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from an orbiculin G.
SMILES: C(C(=O)[O-])NCP(=O)(O)[O-]
The molecule is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups of glyphosate. It is a conjugate base of a glyphosate and a glyphosate(1-).
SMILES: [C@@H]([C@H](C(=O)O)O)(C(=O)O)O
The molecule is a tartaric acid. It is a conjugate acid of a L-tartrate(1-). It is an enantiomer of a D-tartaric acid.
SMILES: CCCCCCCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O
The molecule is an O-acylcarnitine having 3-hydroxydecanoyl 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]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (4R)-4-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (4R)-4-hydroxypentanoic acid. It is a conjugate acid of an ascr#9(1-).
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)O
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-asparagine. It derives from a L-tyrosine and a L-asparagine.
SMILES: C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O
The molecule is dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-xylose.
SMILES: C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C
The molecule is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a methyl group at position 4 and oxo groups at positions 3, 7 and 11 (the 4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic and anti-inflammatory activity. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid, a steroid acid, a monocarboxylic acid and an ergostanoid.
SMILES: C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O
The molecule is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C
The molecule is a glycopeptidolipid consisting of L-lysine, to the N-2 of which is attached an N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetylmuramoyl moiety connected to the amino terminus of the dipeptide L-alanyl-D-isoglutamine, and to the N-6 of which is attached a stearoyl group. It has a role as an epitope. It is a N-acetyl-beta-D-glycosaminyl glycopeptide, a glycopeptidolipid and a glucosamine oligosaccharide.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O
The molecule is a D-galactosyl-N-acylsphingosine in which the glycosidic bond has beta-configuration and the ceramide N-acyl group is specified as octanoyl. It is a N-acyl-beta-D-galactosylsphingosine and a C8 beta-D-glycosyl N-acylsphingosine.
SMILES: CC1=CC(=C(C=C1)C)N
The molecule is a primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals. It is a dimethylaniline and a primary arylamine.
SMILES: CCS(=O)(=O)NC1=CC(=C(C=C1C(=S)N)F)N2C(=O)N(C(=N2)C(F)(F)F)C
The molecule is a thiocarboxamide that is benzenecarbothioamide substituted by a fluoro, 4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl, and (ethanesulfonyl)nitrilo groups at positions 3,4 and 6, respectively. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a sulfonamide, a member of triazoles, a thiocarboxamide and a member of monofluorobenzenes.
SMILES: CC(CCCC(C)CCCC(C)CO)CCCC(C)CC(=O)O
The molecule is a hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of phytanic acid. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid, a methyl-branched fatty acid and a hydroxy fatty acid. It derives from a phytanic acid. It is a conjugate acid of an omega-hydroxyphytanate. It derives from a hydride of a phytane.
SMILES: C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
The molecule is a citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It contains a tofacitinib.
SMILES: CC(=C[C@@H]1[C@H](C1(C)C)C(=O)[O-])C
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3. It is a conjugate base of a (+)-trans-chrysanthemic acid.
SMILES: CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O
The molecule is an amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity. It has a role as an antimicrobial agent, an antifungal agent, an immunosuppressive agent, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor, an apoptosis inducer, an antineoplastic agent and a fungal metabolite. It is a sphingoid, an alpha-amino fatty acid and a non-proteinogenic alpha-amino acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O
The molecule is a monocarboxylic acid anion that is the conjugate base of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine.
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)O)NC(=O)C
The molecule is a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose.
SMILES: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C=NC3=C(N2CO)C(=O)NC(=N3)N
The molecule is a 5,6-dihydrofolic acid that is (6S)-5,6-dihydrofolic acid substituted at position 5 by a hydroxymethyl group. It is a 5,6-dihydrofolic acid and a hemiaminal.
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2OC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a steroid lactone that is a derivative of ergostanoid, isolated from the culture extract of Aspergillus ochraceus. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a steroid lactone and a 3beta-hydroxy steroid.
SMILES: C[C@H](CC[C@@H](C(C)C(=O)[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3. It is a conjugate base of a (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O)O
The molecule is trianion of UDP-alpha-D-galacturonate arising from deprotonation of carboxy and diphosphate groups. It is a conjugate base of an UDP-alpha-D-galacturonic acid.
SMILES: C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid, a 27-hydroxy steroid and a cyprinol. It derives from a hydride of a 5beta-cholestane.
SMILES: C1=CC=C(C=C1)NC=O
The molecule is a member of the class of formamides that is formamide in which one of the amino hydrogens is replaced by a phenyl group. It is a member of formamides and an aromatic amide. It derives from a formamide.
SMILES: CCCC(C1=CC(=CC(=C1)C2=CC=C(C=C2)C(F)(F)F)OCC3=CC=CC=C3)C(=O)OCC
The molecule is a biphenylyl carboxylate ester, a member of (trifluoromethyl)benzenes, a benzyl ether, an aromatic ether and an ethyl ester. It contains a benzyloxy group.
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
The molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
The molecule is an amino trisaccharide consisting of beta-D-galactopyranosyl. 2-acetamido-alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Gal-(1->3)-alpha-D-GalNAc.