mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])S(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of 3-sulfino-L-alanine, arising from deprotonation of the sulfino and carboxy groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-sulfino-L-alanine. It is a conjugate acid of a 3-sulfinato-L-alaninate(2-).
The molecule <smiles>CCCCCCCCC(OO)\C=C\CCCCCCC([O-])=O</smiles> is A hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroperoxy-8E-octadecenoic acid. The major species at pH 7.3. It is also related to or classified as hydroperoxyoctadecenoate, hydroperoxy fatty acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3S,9S,10S)-16-(dimethylamino)-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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@](C)(CCC[C@@H](C)C(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is an acyl-CoA(4-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of human metabolite. It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) .
The molecule <smiles>C[C@@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=C(C=C3)O</smiles> 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.
The molecule <smiles>CCCCCCCCCCCC(=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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lauric (dodecanoic) acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a lauroyl-CoA(4-).
The molecule <smiles>O=C(N)C1=CC=C(C(=C1)CC)N2N=C(C=3C2=NC=CC3N4C=NC(=C4)C=5C=NN(C5)C)C(C)C</smiles> is pimitespib is a specific inhibitor of heat shock protein 90 (Hsp90) subtypes alpha and beta, with potential antineoplastic and chemo/radiosensitizing activities. Upon oral administration, pimitespib specifically binds to and inhibits the activity of Hsp90 alpha and beta; this results in the proteasomal degradation of oncogenic client proteins, which inhibits client protein dependent-signaling, induces apoptosis, and inhibits the proliferation of cells overexpressing HSP90alpha/beta. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1N=C(NC3=O)[O-])O)O)O</smiles> is a polyanionic polymer derived from oxidised coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It has a role as a coenzyme. It is a dialkyl phosphate anion, a carboxylic acid anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-).
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(C)=O</smiles> is A N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as acetyl; major species at pH 7.3. It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>CCOC1=CC=C2N(C(=O)[C@@]3(CC[C@@H](CC3)OCCN3CCOCC3)C2=C1)S(=O)(=O)C1=C(OC)C=C(C=C1)C(=O)NC(C)(C)C</smiles> is A vasopressin V2 receptor antagonist that has been shown to improve hyponatremia in patients with cirrhosis, congestive heart failure, and syndrome of inappropriate antidiuresis. It has the role of aquaretic. It has the role of vasopressin receptor antagonist. It is also related to or classified as secondary carboxamide .   It is also related to or classified as sulfonamide . It is also related to or classified as benzamides, monomethoxybenzene, oxaspiro compound, morpholines, aromatic ether.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=C(C=C(C(=C2O)OC)C3=CC=C(C=C3)O)OC)O)O)C</smiles> is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 5 and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene.
The molecule <smiles>C1=CC=C2C(=C1)N=CN2C(=O)C3=C(C=C(C=C3)Cl)Cl</smiles> is a member of the class of benzamides obtained by the formal condensation of 1H-benzimidazole and 2,4-dichlorobenzoic acid. It is a member of benzimidazoles, a member of benzamides and a dichlorobenzene. It derives from a 2,4-dichlorobenzoic acid and a 1H-benzimidazole.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)[NH+](C1)C</smiles> is an organic cation obtained by deprotonation of the tertiary amino group of festuclavine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a festuclavine.
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/CC1=C(C(=CC(=C1)C(=O)O)OC)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide comprised of a backbone of N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while to the N-acetyl-beta-D-glucosamine residue at the reducing end is also linked (1->6) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,2,2'-trilinoleoyl-1'-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,2,2'-trilinoleoyl-,1'-monolysocardiolipin.
The molecule <smiles>O=C(O)C1OC(OC2C(NC(=O)C)C(O)OC(C)C2NC)C(NC(=O)C)C(NC(=O)C)C1OC3OC(CO)C(O)C(O)C3NC(=O)C</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronic acid, and 2-acetamido-2,4,6-trideoxy-4-(methylamino)-beta-L-galactopyranose joined in sequence by a (1->4) and (1->3) glycosidic bonds. It has the role of epitope. It is also related to or classified as acetamides, monocarboxylic acid, amino trisaccharide.
The molecule <smiles>C(C[NH+]=C(N)N)C(=O)[O-]</smiles> is zwitterionic form of 3-guanidinopropanoic acid having an anionic carboxy group and a protonated imine nitrogen. It is a tautomer of a 3-guanidinopropanoic acid.
The molecule <smiles>CC1CC2=C(C1NC3=NC(=NC(=N3)N)C(C)F)C=C(C=C2)C</smiles> is a member of the class of indanes that is 2,5-dimethylindane in which the hydrogen at position 3 has been replaced by one of the primary amino groups of 6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine. It is a member of indanes, a diamino-1,3,5-triazine, a secondary amino compound and an organofluorine compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10R)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2S)-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]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)OC(=O)C=C(C)C)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>CC[C@H](C)C(=O)C/C=C\\C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-3 (XIII). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
The molecule <smiles>C(CCCCCC/C=C/[C@@H](C[C@H]1[C@@H](CCCCC)O1)O)([O-])=O</smiles> is (12S,13R)-epoxy-(10R)-hydroxy-(8E)-octadecenoate(1-). It is also related to or classified as octadecanoid anion, epoxy fatty acid anion, hydroxy fatty acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> is A 7alpha,24-dihydroxycholesterol in which has S configuration at position 24. It has the role of human metabolite. It is also related to or classified as 7alpha,24-dihydroxycholesterol .
The molecule <smiles>N[C@H](CS)C([O-])=O</smiles> is the D-enantiomer of cysteinate(1-). It has the role of fundamental metabolite. It is a conjugate acid of D-cysteinate(2-). It is also related to or classified as cysteinate(1-) .
The molecule <smiles>Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1</smiles> is A member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has the role of antiinfective agent. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as monochlorobenzenes, imidazole antifungal drug, conazole antifungal drug, imidazoles.
The molecule <smiles>C[C@@]12CC(=O)O[C@@]13[C@@](C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C\\6/[C@H]([C@](/C(=C/C(=[NH+]3)[C@H]2CCC(=O)[O-])/N6)(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])(C)O</smiles> is a precorrin carboxylic acid anion that is the hexaanionic form of precorrin-3B. It is a conjugate base of a precorrin-3B. It is a conjugate acid of a precorrin-3B(7-).
The molecule <smiles>CCCCCCCCCCOS(=O)(=O)O</smiles> is an alkyl sulfate that is the sulfuric ester of decanol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a decan-1-ol. It is a conjugate acid of a decyl sulfate.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)CN</smiles> is a tripeptide composed of one glycine and two L-phenylalanine residues joined in sequence It has a role as a metabolite.
The molecule <smiles>C1(=O)NC(=NC2=C1C(=CN2[C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)CN[C@H]4C=C[C@@H]([C@@H]4O)O)N</smiles> is major species at pH 7.3. It is also related to or classified as nucleoside 5'-monophosphate(2-) .
The molecule <smiles>C1=2C=3C(C(C1=CC(=CC2)OCCN(CC)CC)=O)=CC(=CC3)OCCN(CC)CC.Cl.Cl</smiles> is the dihydrochloride salt of tilorone. It is used as an antiviral drug to treat influenza, herpes infection, viral hepatitis, acute respiratory viral infections and SARS. It has the role of antineoplastic agent. It has the role of antiviral drug. It has the role of interferon inducer. It has the role of nicotinic acetylcholine receptor agonist. It has the role of anti-inflammatory agent. It is also related to or classified as hydrochloride.
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-[[(2S,3S,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](C(=O)O)N)[S]</smiles> is a cysteinyl radical derived from D-cysteine. It has a role as a fundamental metabolite. It is a D-amino acid radical and a cysteinyl radical. It derives from a D-cysteine. It is an enantiomer of a L-cysteinyl radical.
The molecule <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(O2)O)O)O)O)O)O)O)O</smiles> is a glycosylglucose formed by an alpha-(1->6)-linkage between D-galactose and D-glucose. It has a role as a plant metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an elastin-laminin receptor agonist.
The molecule <smiles>[H][C@@](C)(CCC[C@@H](C)C(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has R configuration. It is a conjugate acid of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-). It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA .
The molecule <smiles>C=1(C(=CC=2C=CC=CC2N1)C(O)=O)C=3NC([C@@](N3)(C)C(C)C)=O</smiles> is A 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has R-configuration. It is the more active enantiomer of imazaquin. It has the role of herbicide. It is a conjugate acid of (R)-imazaquin(1-). It is also related to or classified as 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid .
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC</smiles> is a diterpene alkaloid with formula C34H47NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a benzoate ester, an acetate ester, a bridged compound, a diol, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol and a tertiary amino compound. It derives from a hydride of an aconitane.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. 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/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=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 acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(C)=O</smiles> is A N-acylsphingosine 1-phosphate in which the N-acyl group is specified as acetyl. Its functional parent is N-acetylsphingosine. It is a conjugate acid of N-acetylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>C(/C=C\C/C=C\C/C=C\CCCC([O-])=O)C(C(C/C=C\CC)O)=O</smiles> is 14-keto-15-hydroxy-(5Z,8Z,11Z,17Z)-icosatetraenoate(1-). It is also related to or classified as hydroxy fatty acid anion, oxo fatty acid anion, icosanoid anion.
The molecule <smiles>CCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.[I-]</smiles> is a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic iodide salt. It contains a C3-indocyanine cation.
The molecule <smiles>[H]C1(OC(OC2C(O)C(N)C(O)OC2COC3OC(C)C(NC)C(OC4OC(C(=O)O)C(OC5OC(CO)C(O)C(O)C5NC(=O)C)C(NC(=O)C)C4NC(=O)C)C3NC(=O)C)C(O)C(O)C1O)C(O)CO</smiles> is alpha-D-GlcNAcp-(1->4)-beta-D-(2,3-diNAc)ManAp-(1->3)-beta-L-(4NMe)FucNAcp-(1->6)-[L-alpha-D-Hepp-(1->4)]-alpha-D-GlcNp. It has the role of epitope. It has the role of bacterial metabolite. It is also related to or classified as acetamides, monocarboxylic acid, amino pentasaccharide.
The molecule <smiles>CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of tamulosin and hydrogen chloride. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It contains a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin hydrochloride.
The molecule <smiles>CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C.[Cl-]</smiles> is an organic chloride salt having 1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium as the counterion. Used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat. It is a pyridinium salt and an organic chloride salt. It contains an amprolium(1+).
The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N</smiles> is a ribose monophosphate that is 4-(beta-D-ribofuranosyl)aminobenzene carrying a single monophospate substituent at position 5'. It is a ribose monophosphate, a C-glycosyl compound and a substituted aniline. It is a conjugate acid of a 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate(2-).
The molecule <smiles>C12=C(NC(=O)N1)N=C(NC2=O)[O-]</smiles> is a urate(1-). It is a conjugate base of a 7H-purine-2,6,8-triol. It is a conjugate acid of a 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide. It is a tautomer of a 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate, a 2,8-dihydroxy-1H-purin-6-olate and a 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate.
The molecule <smiles>CC1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O</smiles> is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine. It has a role as an antiviral agent and a Mycoplasma genitalium metabolite. It is a N-glycosyl-1,2,4-triazine and a nucleoside analogue. It derives from a 6-azathymine.
The molecule <smiles>C(=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)\CCCC([O-])=O</smiles> is (5Z,8Z,11Z,13E,15S,17Z)-15-hydroperoxy-5,8,11,13,17-eicosapentaenoate(1-). It is also related to or classified as icosanoid anion, hydroperoxy fatty acid anion.
The molecule <smiles>C1=2C=3C(C(C1=CC(=CC2)OCC[NH+](CC)CC)=O)=CC(=CC3)OCC[NH+](CC)CC</smiles> is an ammonium ion derivative resulting from the protonation of the two tertiary amino groups of tilorone. It is a conjugate acid of tilorone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@H](O)[C@H]([NH3+])CO</smiles> is A cationic sphingoid resulting from the protonation of the amino group of L-erythro-sphingosine; major species at pH 7.3. It is a conjugate acid of L-erythro-sphingosine. It is also related to or classified as cationic sphingoid.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
The molecule <smiles>C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N</smiles> is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a cyano group. It has a role as an antimetabolite, an antineoplastic agent, a bacterial metabolite and an apoptosis inducer. It is a N-glycosylpyrrolopyrimidine, a nitrile, a ribonucleoside and an antibiotic antifungal agent.
The molecule <smiles>CS(=O)(=O)OCCCCOS(=O)(=O)C</smiles> is a methanesulfonate ester that is butane-1,4-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. An alkylating antineoplastic agent, it is used for the treatment of chronic myeloid leukemia (although it has been largely replaced by newer drugs). It is also used as an insect sterilant. It has a role as an insect sterilant, an antineoplastic agent, a teratogenic agent, a carcinogenic agent and an alkylating agent. It derives from a butane-1,4-diol.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O</smiles> is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.
The molecule <smiles>C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@H]([C@@H](C[C@]1([C@H](CC)O)[H])O)O</smiles> is plasmodiophorol C(1-). It is also related to or classified as octadecanoid anion, hydroxy fatty acid anion.
The molecule <smiles>[H][C@@](C)(CCC[C@H](C)C(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration. It has the role of human metabolite. It is a conjugate acid of (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-). It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(C)=O</smiles> is A N-acylsphingosine that has an acetamido group at position 2. It is also related to or classified as N-acylsphingosine .