mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O</smiles> is a carbobicyclic compound that is prostaglandin I2 in which the endocyclic oxygen is replaced by a methylene group and in which the (1E,3S)-3-hydroxyoct-1-en-1-yl side chain is replaced by a (3R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl group. A synthetic analogue of prostacyclin, it is used as the trometamol salt (generally by intravenous infusion) for the treatment of peripheral vascular disease and pulmonary hypertension. It has a role as a platelet aggregation inhibitor and a vasodilator agent. It is a monocarboxylic acid, a secondary alcohol and a carbobicyclic compound.
The molecule <smiles>C1=CC=C(C(=C1)N)OS(=O)(=O)[O-]</smiles> is a phenylsulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-aminophenyl hydrogen sulfate.
The molecule <smiles>C(=C(/C(=O)O)\\O)(\\C(=O)O)/O</smiles> is a 2-hydroxydicarboxylic acid consisting of fumaric acid having two hydroxy groups at the 2- and 3-positions. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a fumaric acid. It is a conjugate acid of a dihydroxyfumarate(2-).
The molecule <smiles>CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is the N-acetyl derivative of D-glucosaminic acid. Its functional parent is D-gluconic acid. It is a conjugate acid of N-acetyl-D-glucosaminate. It is also related to or classified as gluconic acid derivative.
The molecule <smiles>C[C@@H]1[C@H]2C(=O)N[C@H](C3=N[C@@H](CO3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C</smiles> is a homodetic cyclic peptide that consists of L-threonine and L-valine and L-serine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
The molecule <smiles>[C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C=C(C=C3)C(C)C)C)[H]</smiles> is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite. It is also related to or classified as abietane diterpenoid, carbotricyclic compound, alpha,beta-unsaturated monocarboxylic acid, tricyclic diterpenoid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as myristoyl. It is a triacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)O)[C@@H](CO)O)O)O</smiles> is a trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope.
The molecule <smiles>CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65</smiles> is a member of the class of maleimides that is maleimide which is substituted at position 3 by an indol-3-yl group and at position 4 by a quinazolin-4-yl group, which in turn is substituted at position 2 by a 4-methylpiperazin-1-yl group. It is a potent and selective inhibitor of protein kinase C and has been investigated as an immunosuppresant in renal transplant patients. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an immunosuppressive agent and an anticoronaviral agent. It is a N-alkylpiperazine, a N-arylpiperazine, a member of indoles, a member of quinazolines and a member of maleimides.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC(=O)C(=O)OCC=C</smiles> is a diester obtained by the formal condensation of both the carboxy group of oxalic acid with the hydroxy groups of allyl alcohol and stearyl alcohol respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an allyl alcohol, an oxalic acid and an octadecan-1-ol.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1OC=3C(=CC=CC3)CO)CO</smiles> is an aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. It has the role of plant metabolite. Its functional parent is salicin.   It is also related to or classified as aromatic primary alcohol . It is also related to or classified as benzyl alcohols, aryl beta-D-glucoside, benzoate ester, monosaccharide derivative.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA(4-).
The molecule <smiles>O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(O)=C(C=C3)C(C)C)C)[H])(CO)C</smiles> is an abietane diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as phenols . It is also related to or classified as cyclic terpene ketone, abietane diterpenoid, tricyclic diterpenoid.
The molecule <smiles>COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[123I]</smiles> is an azabicycloalkane that is ecgonine methyl ester in which the N-methyl group is replaced by 3-fluoropropyl and the 3beta-hydroxy group is replaced by 4-((123)I)iodophenyl. Used for the imaging of dopamine transporters in the brain of adult patients with potential Parkinsonian Syndromes. It has a role as a radioactive imaging agent and a radiopharmaceutical. It is an azabicycloalkane, an organofluorine compound and a methyl ester. It derives from an ecgonine.
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)O)O)/C</smiles> is a member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. It has a role as a bacterial metabolite. It is an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and a member of rifamycins. It is a conjugate acid of a 27-O-demethylrifamycin SV(1-).
The molecule <smiles>COC1=C(C=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(OC)C=CC=C2F)=C1)C(O)=O</smiles> is an organic heterotricyclic compound that is 5H-pyrimido[5,4-d][2]benzazepine substituted by (4-carboxy-3-methoxyphenyl)amino, 2-fluoro-6-methoxyphenyl, and chloro groups at positions 2, 7 and 9, respectively. It is an aurora A kinase inhibitor (IC50 = ~1 nM). It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of Aurora kinase inhibitor.    It is also related to or classified as organochlorine compound .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as monomethoxybenzene, methoxybenzoic acid, organic heterotricyclic compound, secondary amino compound.
The molecule <smiles>[H]OC([O])=O</smiles> is hydroxidodioxidocarbon(.). It is a conjugate acid of trioxidocarbonate(.1-). It is also related to or classified as carbon oxoacid.
The molecule <smiles>[O-]I</smiles> is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a dihydroxyflavone and a kaempferol O-glucoside.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C79 mycolic acid having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.
The molecule <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)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residu joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-GalpNAc-(1->3)-beta-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>CC(C)(C)NC[C@H](COC1=CC=CC2=C1C[C@H]([C@H](C2)O)O)O</smiles> is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'S)-nadolol.
The molecule <smiles>[H][S+]([H])[H]</smiles> is sulfonium. It is a conjugate acid of hydrogen sulfide. It is also related to or classified as sulfonium compound, sulfur hydride, onium cation.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N</smiles> is the predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6. It has a role as a cardiovascular drug, a hematologic agent and a mitogen.
The molecule <smiles>C1C(=O)N(C(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-])CO</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group and at position 3 by a hydroxymethyl group. It has a role as an antiinfective agent, an antibacterial drug and a hepatotoxic agent. It is a nitrofuran antibiotic, an imidazolidine-2,4-dione, an organonitrogen heterocyclic antibiotic and a hydrazone. It derives from a semicarbazide.
The molecule <smiles>[C@H]1([C@@H]([C@@]2([C@@](C(=C1)C)(CC[C@@H](C2)C)[H])[H])/C=C/C)C(C3=C(C(C=4C=CC(=CC4)O)=CNC3=O)O)=O</smiles> is 8-epi-ilicicolin H.   It is also related to or classified as phenols . It is also related to or classified as octahydronaphthalenes, ilicicolin, monohydroxypyridine, pyridone, aromatic ketone, carbobicyclic compound.
The molecule <smiles>C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O</smiles> is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 3 and 5. It has been isolated from Anaxagorea luzonensis. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
The molecule <smiles>CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxydodecanoic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is lauroyl-CoA. Its functional parent is (S)-3-hydroxylauric acid. It is a conjugate acid of (S)-3-hydroxylauroyl-CoA(4-). It is also related to or classified as (S)-3-hydroxyacyl-CoA . It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <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</smiles> is a member of glucuronates and an UDP-amino sugar. It derives from a D-glucuronate. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid.
The molecule <smiles>O(C1=C(O)C(OC)=CC(=C1)C[C@@H]2NC[C@H](CC3=CC=CC=C3)[NH2+]C2)C</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Hancockiamide D. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O</smiles> is a member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a member of piperidines, a N-acylazetidine, a tertiary alcohol, an aromatic amine, a secondary amino compound, a difluorobenzene and an organoiodine compound. It is a conjugate base of a cobimetinib(1+).
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)C(O)=O)OC(=O)C)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)C)OCCCN)NC(C)=O)NC(C)=O</smiles> is A linear trisaccharide derivative consisting of 2-acetamido-4-O-acetyl-2-deoxy-beta-D-mannuronic acid, N-acetyl-alpha-L-fucosamine and N-acetyl-alpha-D-fucosamine residues all linked sequentially (1->3) with the N-acetylfucosamine residue linked glycosidically to a 3-aminopropyl group. A synthetic conjugation-ready CP8 trisaccharide bearing an amine linker, which effectively serves for immunological evaluation in Staphylococcus aureus vaccine development. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> is A triterpene that is docosahydropicene substituted by 8 methyl groups at positions 2, 2, 4a, 6a, 8a, 9, 12b and 14a. It has the role of metabolite. It is also related to or classified as triterpene .
The molecule <smiles>C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is lactic acid substituted by a 4-hydroxy-3,5-diiodophenyl group at position 3. It is an organoiodine compound, a member of phenols and a 2-hydroxy monocarboxylic acid. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(4-hydroxy-3,5-diiodophenyl)lactate.
The molecule <smiles>CC1=C([C@H]2C3=CC[C@@H]4[C@]5(CC[C@H]6[C@]([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)(CO[C@H](O6)CO)C)C)C</smiles> is a triterpenoid saponin thatr is the beta-D-glucopyranosyl ester of 3,23-O-hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-oic acid. Isolated from Ilex oblonga, it exhibits activity against TMV. It has a role as an antiviral agent and a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and an oxacycle.
The molecule <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C([O-])=CC(=C3)OC</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(C)C.[Cl-]</smiles> is an iminium salt composed of 4-([4-(dimethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a victoria blue 4R(1+).
The molecule <smiles>C1=CC(=S)NC=C1</smiles> is pyridine substituted at C-2 by a sulfanyl group. It has a role as a fluorescence quencher and an allergen. It is a member of pyridines and an aryl thiol.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)O)O</smiles> is a thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation. It has a role as a mouse metabolite. It is an epoxy monocarboxylic acid and a thromboxanes A. It is a conjugate acid of a thromboxane A2(1-).
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O</smiles> is A phylloquinone that consists of 1,4-naphthoquinone bearing a phytyl group at position 2. It is also related to or classified as phylloquinones.
The molecule <smiles>CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of pivaloyl-CoA; major species at pH 7.3. It is a short chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a pivaloyl-CoA.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O</smiles> is an organosulfate oxoanion resulting from the removal of a proton from the sulfate group of N-acetyl-beta-D-galactosamine 6-sulfate. It is a conjugate base of a N-acetyl-beta-D-galactosamine 6-sulfate.
The molecule <smiles>C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O</smiles> is a C20-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A12 in the presence of a beta-OH at C-2 (gibbane numbering). It is a dicarboxylic acid, a C20-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A14(2-).
The molecule <smiles>CC1=CC2=C(C=C1)N=C(NC(=O)CSC1=NC3=C(SCC3)C(=O)N1C1=CC=CC=C1)S2</smiles> is A thienopyridine that is 6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one substituted by {2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl}sulfanediyl and phenyl groups at positions 2 and 3, respectively. It is an ATP-competitive CK1delta inhibitor and also a Wnt/beta-catenin signal pathway inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of Wnt signalling inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic sulfide . It is also related to or classified as benzenes, thienopyridine, benzothiazoles.
The molecule <smiles>CC1=C(C2=C([C@H]([C@@]3(N2C[C@H]4[C@@H]3N4)OC)COC(=O)N)C(=O)C1=O)O</smiles> is a member of the family of mitomycins that is mitomycin A in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin A(1-).
The molecule <smiles>C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C</smiles> is A quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has the role of nicotinic acetylcholine receptor agonist. It has the role of muscle relaxant. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)OC[C@@H]6[C@@H]([C@@H]([C@H]([C@H](O6)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)CO)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide that is an undecasaccharide derivative in which two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl pentasaccharide chains are linked (1->3) and (1->6) to an N-acetyl-alpha-D-galactosamine residue at the reducing end. It is an amino oligosaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OC1=C(C(OCC=2C=CC=CC2)=O)C=C(O)C=C1</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with the hydroxy group of phenylmethanol. It has the role of plant metabolite. Its functional parent is 2,5-dihydroxybenzoic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester, benzyl ester.
The molecule <smiles>CCCCCC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCCC3)C4=CC=C(C=C4)N(C)C)OC)OC</smiles> is a member of the class of coumarins that is 5,7-dimethoxy-2H-chromen-2-one substituted by a pentyl group and a 1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl group at positions 4 and 8, respectively. It is a member of coumarins, an aromatic ether, a member of pyrrolidines and a tertiary amino compound.
The molecule <smiles>C=1(C(NC=2C=C(C=CC2)CO)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> is an aromatic primary alcohol resulting from the hydroxylation of the 3'-methyl group of the phenyl ring of torasemide. It is a metabolite of torasemide. It has the role of drug metabolite. It has the role of human xenobiotic metabolite. Its functional parent is torasemide. It is also related to or classified as aromatic primary alcohol .   It is also related to or classified as N-sulfonylurea . It is also related to or classified as aminopyridine, secondary amino compound.
The molecule <smiles>CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C</smiles> is an abietane diterpenoid with formula C20H26O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.