mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=12C(=C3C(=CC(=C(C3=CC1CC(OC2=O)CC(OC)=O)C=4C5=CC6=C(C(=C5C(=CC4OC)O)O)C(OC(C6)CC(OC)=O)=O)OC)O)O</smiles> is A binaphthopyran resulting from the formal oxidative dimerisation at position 6 of two molecules of methyl (9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydro-1H-naphtho[2,3-c]pyran-3-yl)acetate.  It is also related to or classified as methyl ester . It is also related to or classified as polyketide . It is also related to or classified as phenols . It is also related to or classified as binaphthopyran, aromatic ether, ring assembly.
The molecule <smiles>OC[C@@H](O)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A major heartwood norlignan characterised by a core trans-3-p-hydroxyphenyl-1-phenylpropene structural unit. It is also related to or classified as norlignan.
The molecule <smiles>O(C(C(OC(=O)C)C(OC(=O)C)C#N)C(OC(=O)C)COC(=O)C)C(=O)C</smiles> is 2,3-di(acetyloxy)-3-cyano-1-[1,2-di(acetyloxy)ethyl]propyl acetate. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. It has the role of antiviral agent. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor. It has the role of anti-HIV-1 agent. It has the role of apoptosis inducer. It is a conjugate acid of xanthohumol(1-). It is also related to or classified as chalcones . It is also related to or classified as polyphenol, aromatic ether.
The molecule <smiles>CCCCCCCCCCCCCC(=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</smiles> is a cholesterol ester obtained by the formal condensation of the hydroxy group of cholesterol with the carboxy group of myristic acid. It has a role as a mouse metabolite.
The molecule <smiles>[C@@H]1(CCC(C[C@@H](C(O[C@H]([C@@H](C=CC(O1)=O)O)C)=O)C2([C@H]3CC(CC[C@@H](OC(C=C[C@H]([C@@H](OC3=O)C)O)=O)C)=O)C(O[C@H](CC2=O)C)=O)=O)C</smiles> is A macrodiolide consisting of two (3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl attached to position 1 of (6S)-6-methyldihydro-2H-pyran-2,4(3H)-dione. Isolated from a culture of Acaulium sp. H-JQSF associated with the isopod Armadillidium vulgare. It has the role of bone density conservation agent. It has the role of osteogenesis regulator.   It is also related to or classified as secondary alcohol . It is also related to or classified as triketone, macrodiolide, cyclic ketone.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O</smiles> is a branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a phytanate. It derives from a hydride of a phytane.
The molecule <smiles>Cl[H].Cl[H].NCCN</smiles> is A hydrochloride that is the dihydrochloride of ethylenediamine. It has the role of allergen. Its functional parent is ethylenediamine. It is also related to or classified as hydrochloride.
The molecule <smiles>C(OC[C@@H](C([O-])=O)[NH3+])(CCC([O-])=O)=O</smiles> is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-serine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion, dicarboxylic acid anion.
The molecule <smiles>C1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)CC2=CC=CS2</smiles> is N-[[(1-oxo-2-thiophen-2-ylethyl)hydrazo]-sulfanylidenemethyl]-3-phenyl-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>OP([O-])(=O)OP([O-])([O-])=O</smiles> is A trivalent inorganic anion obtained by removal of all three protons from diphosphoric acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of diphosphate(4-). It is also related to or classified as diphosphate ion, trivalent inorganic anion.
The molecule <smiles>C=12C(=C3C(=CC(=CC3=CC1C=C(OC2=O)CC(C)=O)O)O)O</smiles> is this is compound 4 in pmid:31045362.  It is also related to or classified as phenols . It is also related to or classified as naphtho-alpha-pyrone, heptaketide.
The molecule <smiles>C(CCCCCCC(CC(=O)O)O)CCCCCCO</smiles> is a dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 16. It is a dihydroxy monocarboxylic acid, a 3-hydroxy fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 3,16-dihydroxyhexadecanoate.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1C(C)C)CC(C)C</smiles> is Cyclo(L-Val-L-Leu). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O</smiles> is the open chain form of L-tagatose 6-phosphate. It is a conjugate acid of keto-L-tagatose 6-phosphate(2-). It is also related to or classified as L-tagatose 6-phosphate .
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO</smiles> is Quercetin-3-beta-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1COC(=CO1)C2=NN=C(O2)NC(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCOC(=O)C1=CC(=C(NC1=O)N2CCN(CC2)C3=CC=C(C=C3)OC)C#N</smiles> is 5-cyano-6-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxo-1H-pyridine-3-carboxylic acid ethyl ester. It is also related to or classified as piperazines, pyridines.
The molecule <smiles>CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a conjugate acid of (3R,5S)-fluvastatin(1-). It is also related to or classified as (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid . It is also related to or classified as statin (synthetic).
The molecule <smiles>CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O</smiles> is dianion of N-phosphocreatine arising from deprotonation of the phospho and carboxy groups and protonation of the guanidino group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as organic phosphoramidate anion.
The molecule <smiles>CC(C)(C(=O)O)O/N=C(/C1=NSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)[O-]</smiles> is a fifth-generation cephalosporin antibiotic having (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of infections with gram-negative bacteria that have become resistant to conventional antibiotics. It is a cephalosporin and a member of thiadiazoles.
The molecule <smiles>OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is A D-tagatose 6-phosphate that is in the open-chain keto-form. Its functional parent is keto-D-tagatose. It is a conjugate acid of keto-D-tagatose 6-phosphate(2-). It is also related to or classified as D-tagatose 6-phosphate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is (11Z)-icos-11-enoic acid which carries a hydroxy group at position 2. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a long-chain fatty acid. It derives from an (11Z)-icos-11-enoic acid. It is a conjugate acid of a 2-hydroxygondoate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O</smiles> is a member of the class of chitobioses consisting of N-acetyl-D-glucosamine having a beta-D-glucosaminyl residue attached at the 4-position. It is a conjugate base of a beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine(1+).
The molecule <smiles>C(/C=C/C(=O)C(=O)[O-])C(=O)[O-]</smiles> is the oxo dicarboxylate dianion that is hex-3-enedioate oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate base of a 2-oxohex-3-enedioic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O</smiles> is the D-enantiomer of N-acetylgalactosamine. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-acetyl-D-hexosamine and a N-acetylgalactosamine.
The molecule <smiles>O1[C@H]([C@H](NC(=O)C)[C@@H](O)C[C@]1(OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide consisting of N-acetylneuraminic acid and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is also related to or classified as acetamides, amino disaccharide, neuraminic acids.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialohexaosylceramide consisting of a branched heptasaccharide made up from one sialyl residue, two galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.
The molecule <smiles>CC1=CC(=O)[C@]2([C@@H]([C@@H]1O)O2)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a class I yanuthone that is 7-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a primary alcohol and a secondary alcohol. It derives from a 7-deacetoxyyanuthone A.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O</smiles> is the D-erythro-stereoisomer of isocitric acid. It is a conjugate acid of a D-erythro-isocitrate(3-). It is an enantiomer of a L-erythro-isocitric acid.
The molecule <smiles>OC1CC([O-])=CC(=O)C1</smiles> is an organic anion that is the conjugate base of dihydrophloroglucinol, obtained by deprotonation of the enolic hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC3=CN=CN3)C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a tetrapeptide composed of L-asparagine, L-tryptophan, L-cysteine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-tryptophan, a L-cysteine and a L-histidine.
The molecule <smiles>CCCCCCCCCCCCCCC(C)C(=O)O</smiles> is a methyl-branched fatty acid that is hexadecanoic (palmitic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoate.
The molecule <smiles>C(CCNC(=O)CC[C@@H](C(=O)O)N)CN</smiles> is a gamma-glutamylputrescine, a L-glutamine derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a gamma-L-glutamylputrescinium(1+).
The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O</smiles> is a digalacturonic acid in which an alpha-D-galactopyranuronic acid unit is joined to a D-galactopyranuronic acid unit via an alpha-(1->4)-linkage. It is a conjugate acid of an alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-).
The molecule <smiles>COC1=C(C=C(C=C1)C=CC(=O)C2C(=O)NC(=O)N(C2=O)CCC3=CCCCC3)OC</smiles> is LSM-24504. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding beta-D-galactopyranoside and beta-D-glucopyranoside, respectively. It is a trisaccharide, a beta-D-glucoside and a beta-D-galactoside. It derives from a beta-D-Galp-(1->2)-beta-D-Galp.
The molecule <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@H](CC4=CC=CC=C4)CC(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (R)-2-benzylsuccinyl-CoA. It is a conjugate base of a (R)-2-benzylsuccinyl-CoA.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC[C@@H]4[C@@H]5[C@H]([C@@H](O4)N6C=NC7=C(N=CN=C76)N)OP(=O)(O5)[O-])O)N</smiles> is a linear 5'-hydroxy-diadenylate with a cyclic 2',3' phosphate terminus; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.
The molecule <smiles>C[C@@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O</smiles> is a monocarboxylic acid that is (S)-hydratropic acid substituted at position 3 on the phenyl ring by a benzoyl group. A cyclooxygenase inhibitor, it is used to relieve short-term pain, such as muscular pain, dental pain and dysmenorrhoea. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid and a member of benzophenones. It derives from a (S)-hydratropic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCC(=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 a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (7Z)-3-oxohexadecenoyl-CoA(4-).
The molecule <smiles>C[C@@H]1C[C@H]2C(=C(C1)C[C@H]3CCC[C@H](N3)CC4=C5CCCN([C@H]5C[C@H](C4)C)C(=O)C)CCCN2C(=O)C</smiles> is an alkaloid that consists of piperidine substituted by [1-acetyl-7-methyl-1,2,3,4,6,7,8,8a-octahydroquinolin-5-yl]methyl moieties at positions 2 and 6 respectively. Isolated from Lycopodium hamiltonii, it exhibits acetylcholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an alkaloid, a member of isoquinolines, a member of acetamides and a member of piperidines.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is beta-D-glucosaminyl-(1->4)-D-glucosamine. It is also related to or classified as N,N'-diacetylchitobioses.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)C(=O)C=C1NC(=O)C(=CC2=CC(=C(C=C2)OC)O)S1</smiles> is 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-thiazolidinone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@]1(O)CCC3)CCC2</smiles> is Pelopurin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(CC(=O)[O-])C(=N)N</smiles> is a monocarboxylic acid anion that is the conjugate base of creatine, obtained by deprotonation of the carboxy group. It is a conjugate base of a creatine and a creatine zwitterion.
The molecule <smiles>CCSCCSP(=O)(OC)OC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an acaricide, an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-(ethylsulfanyl)ethanethiol.
The molecule <smiles>C1[C@H](NC(=O)NC1=O)C(=O)[O-]</smiles> is a dihydroorotate that is the conjugate base of (S)-dihydroorotic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-dihydroorotic acid.
The molecule <smiles>C[C@H]1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5-methyltetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-methyltetrahydrosarcinapterin.
The molecule <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)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)CC</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
The molecule <smiles>CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl)OC</smiles> is a pyrimidine compound having a 2-methoxy-4-(4-methylpiperazin-1-yl)anilino group at the 2-position, a 3-(acryloylamino)phenoxy group at the 4-position, and a chloro substituent at the 5-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of pyrimidines, a member of piperazines and an organochlorine compound.
The molecule <smiles>C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-]</smiles> is the tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an EDTA(2-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9S,10R)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O)F</smiles> is 2-[(2S,3S,6R)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl</smiles> is a dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group. It is a dichlorobiphenyl and a member of monochlorobenzenes.
The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is 2',4',5',7'-tetrabromofluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has a role as a fluorochrome and a histological dye. It is an organobromine compound and an organic sodium salt. It contains a 2',4',5',7'-tetrabromofluorescein(2-).
The molecule <smiles>COC1=NC=CC(=N1)C2=C(N=CN2C3CCC(CC3)O)C4=CC=C(C=C4)F</smiles> is a member of the class of imidazoles carrying 4-hydroxycyclohexyl, 4-fluorophenyl and 2-methoxypyrimidin-4-yl substituents at positions 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of cyclohexanols, a member of imidazoles, a member of pyrimidines, an aromatic ether, a member of monofluorobenzenes and a secondary alcohol.
The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is 4-aminoazobenzene-3,4'-disulfonic acid in which the protons of both of the sulfo groups have been replaced by sodium ions. It is used as a biological stain. It was formerly used as a food coloring agent (E105), but its use in food or drinks is now forbidden. It has a role as a histological dye. It contains a 4-aminoazobenzene-3,4'-disulfonate.
The molecule <smiles>C1CCC(C1)NC(=O)NC[C@H]2[C@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> is 1-cyclopentyl-3-[[(2R,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)[C@]1(C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-40611. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 4-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.