mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of N-acetylglucosamine having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl residue attached at the 4-position. It is an oligosaccharide sulfate, a trisaccharide derivative and a glucosamine oligosaccharide.
The molecule <smiles>N[C@H](CCCNC(N)=N)C(O)=O</smiles> is A D-alpha-amino acid that is the D-isomer of arginine. It has the role of EC 4.1.1.19 (arginine decarboxylase) inhibitor. It has the role of mouse metabolite. It is a conjugate acid of D-argininate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as arginine .
The molecule <smiles>CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C=O</smiles> is a cyclic ketone and a ketoaldehyde. It has a role as an angiogenesis inhibitor. It derives from a cyclohexanone and a fumagalone.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O</smiles> is (20S)-20-hydroxypregn-4-en-3-one. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 20-hydroxypregn-4-en-3-one .
The molecule <smiles>C1=CC(=CC=C1CONC=NC2=C3C=CSC3=NC=N2)Cl</smiles> is N-[(4-chlorophenyl)methoxy]-N'-(4-thieno[2,3-d]pyrimidinyl)methanimidamide. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O</smiles> is A sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has the role of bacterial metabolite. It is a conjugate acid of pentalenolactone D(1-). It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCC1CCCCC1CC</smiles> is a cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a cyclohexane.
The molecule <smiles>CNCC([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC(=C(C=C5NC4=C(C2)C(=O)OC)OC)O</smiles> is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an indole alkaloid, an aromatic ether, a member of phenols, a methyl ester and an organic heteropentacyclic compound. It derives from a jerantinine A.
The molecule <smiles>CC1=C(C=C(O1)C(C)(C)C)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC</smiles> is 2-[[(5-tert-butyl-2-methyl-3-furanyl)-oxomethyl]amino]-4,5-dimethoxybenzoic acid methyl ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O</smiles> is A CDP-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of CDP-3,6-dideoxy-alpha-D-glucose(2-). It is also related to or classified as CDP-3,6-dideoxy-D-glucose .
The molecule <smiles>CC1=C(C(=NN1CC2=CC=C(C=C2)F)C)NC(=O)C3=NOC(=C3)C4=CC=CO4</smiles> is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[N+](=C(N)N)CC(=O)[O-]</smiles> is zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a conjugate acid of a creatinate. It is a tautomer of a creatine.
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
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)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic linkages. It derives from an alpha-lactose.
The molecule <smiles>C(CCCOC1=CC=C(C=C1)C(N)=N)COC2=CC=C(C=C2)C(N)=N</smiles> is A diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A  trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease. It has the role of calmodulin antagonist. It has the role of S100 calcium-binding protein B inhibitor. It has the role of xenobiotic. It has the role of antifungal agent. It has the role of trypanocidal drug. It has the role of NMDA receptor antagonist. It has the role of chemokine receptor 5 antagonist. It has the role of anti-inflammatory agent. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is also related to or classified as carboxamidine . It is also related to or classified as aromatic ether, diether.
The molecule <smiles>CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> is A biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of endothelin receptor antagonist. It has the role of angiotensin receptor antagonist. It is a conjugate acid of losartan(1-). It is also related to or classified as imidazoles, biphenylyltetrazole.
The molecule <smiles>C1=CN(CC(=O)O)C=N1</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has the role of metabolite. Its functional parent is acetic acid. It is also related to or classified as imidazolyl carboxylic acid.
The molecule <smiles>COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=C(C=C(C=C3)F)[N+](=O)[O-]</smiles> is 2-[[(4-fluoro-2-nitroanilino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester. It is also related to or classified as organosulfur heterocyclic compound.
The molecule <smiles>CC(C)CCCCCCOS(=O)(=O)O</smiles> is an alkyl sulfate that is 7-methyloctyl ester of sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a 7-methyloctyl sulfate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from an alpha-linolenic acid and an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>COCCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C=CC3=CC=CC=C3</smiles> is N-(2-methoxyethyl)-3-phenyl-N-[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> is A CDP-4-dehydro-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose(2-). It is also related to or classified as CDP-4-dehydro-3,6-dideoxy-D-glucose .
The molecule <smiles>CCOC(=O)N1CCN(CC1)C(=O)CSC2=NC(=O)C3=CNN(C3=N2)C4=CC=C(C=C4)Cl</smiles> is 4-[2-[[1-(4-chlorophenyl)-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl]thio]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CC(C)CC(C(=O)O)N</smiles> is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. It has a role as a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isobutyl group. It is a conjugate base of a leucinium. It is a conjugate acid of a leucinate.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is aldehydo-D-galacturonic acid. It is a conjugate acid of aldehydo-D-galacturonate. It is also related to or classified as D-galacturonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC</smiles> is an alkylglycerol that is 1-palmityl-2-methyl-sn-glycerol carrying an additional oleoyl substituent at position 3. It is an alkylglycerol and a monoacylglycerol. It derives from an oleic acid.
The molecule <smiles>NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1</smiles> is A carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of pentamidine. It is also related to or classified as carboxamidinium ion.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> is A CDP-D-abequose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of CDP-alpha-D-abequose(2-). It is also related to or classified as CDP-abequose .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O</smiles> is dicarboxylate anion of D-glucaric acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as glucarate(2-) .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)[O-]</smiles> is a unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a docosenoate. It is a conjugate base of an erucic acid.
The molecule <smiles>Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1</smiles> is A pyrrolopyrimidine that is 7-deazaguanine substituted at position 7 by a cyano group. It has the role of Escherichia coli metabolite. Its functional parent is 7-carboxy-7-deazaguanine. It is also related to or classified as nitrile . It is also related to or classified as pyrrolopyrimidine.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C(O)=O</smiles> is A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11. It has the role of metabolite. Its functional parent is pentalenene. It is a conjugate acid of 1-deoxy-11-oxopentalenate. It is also related to or classified as sesquiterpenoid, 5-oxo monocarboxylic acid, carbotricyclic compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is N-[(4R,7S,8S)-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]methanesulfonamide. 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)C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N)C(=O)O.[Cl-]</smiles> is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 110(1+).
The molecule <smiles>C1=C(C=C(C(=C1Cl)O)Cl)Cl</smiles> is a trichlorophenol with phenolic substituents on positions 2, 4 and 6. It has a role as a carcinogenic agent. It is a conjugate acid of a 2,4,6-trichlorophenolate.
The molecule <smiles>[H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A gluconolactone derived form  D-gluconic acid. Its functional parent is D-gluconic acid. It is also related to or classified as gluconolactone.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C(O)=O</smiles> is A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydroxy substituent is located at position 11. It has the role of metabolite. Its functional parent is pentalenene. It is a conjugate acid of 1-deoxy-11beta-hydroxypentalenate. It is also related to or classified as sesquiterpenoid, 5-hydroxy monocarboxylic acid, carbotricyclic compound.
The molecule <smiles>[H+].[H+].C1CCCN(CCC1)CCN=C(N)N.C1CCCN(CCC1)CCN=C(N)N.[O-]S(=O)(=O)[O-]</smiles> is a organic sulfate salt composed of two molecules of guanethidine and one of sulfuric acid. It has a role as an antihypertensive agent. It contains a guanethidine monosulfate.
The molecule <smiles>C([C@H]([C@H](C=O)O)O)OP(=O)([O-])[O-]</smiles> is an erythrose phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a D-erythrose. It is a conjugate base of a D-erythrose 4-phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is A glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 3-position. It is also related to or classified as amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>[H][C@@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC([O-])=O)[C@@H]8CCC([O-])=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid c monoamide. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C</smiles> is 1-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol that is vitamin D2 bearing additional hydroxy substituents at positions 1alpha and 25. It has a role as a bone density conservation agent, a human xenobiotic metabolite and a nutraceutical. It is a hydroxycalciol, a seco-ergostane and a vitamin D. It derives from a vitamin D2.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a N-oleoylsphingosine 1-phosphate(2-).
The molecule <smiles>[H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of pentalenolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H]([C@@H]([C@]3(CCl)O)OC(=O)C)OC(=O)C)C(C)C)[C@@H](O2)[C@](CCC1=O)(C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as a coral metabolite. It is a macrocycle, a eunicellin diterpenoid, an acetate ester, a cyclic ketone, an oxacycle and an organochlorine compound.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the D-enantiomer of glucitol (also known as D-sorbitol). It has the role of metabolite. It has the role of laxative. It has the role of sweetening agent. It has the role of cathartic. 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. It has the role of food humectant. It is also related to or classified as glucitol .
The molecule <smiles>C1CCC(C1)(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is cyclopentane substituted at position 1 by amino and carboxy groups. It has a role as an EC 2.5.1.6 (methionine adenosyltransferase) inhibitor.
The molecule <smiles>[H]C(=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is D-glucose 1,6-bisphosphate. Its functional parent is D-glucose. It is a conjugate acid of D-glucose 1,6-bisphosphate(4-). It is also related to or classified as D-glucose bisphosphate.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[I-].CN(C)c1ccc(cc1)\C=C\c1cccc[n+]1C</smiles> is 2-[4-(dimethylamino)styryl]-1-methylpyridinium iodide. It has the role of fluorochrome. It is also related to or classified as tertiary amine . It is also related to or classified as pyridinium salt, organic iodide salt.
The molecule <smiles>CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-11947. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]</smiles> is an organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide. It has a role as a metabolite. It is an organochlorine compound, a member of phenothiazines and a tertiary amine oxide. It derives from a chlorpromazine.
The molecule <smiles>OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an  aldono-1,5-lactone obtained from D-gluconic acid. It has the role of animal metabolite. It has the role of mouse metabolite. Its functional parent is D-gluconic acid.  It is also related to or classified as aldono-1,5-lactone . It is also related to or classified as gluconolactone.
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)CO)O)CO)O)O</smiles> is an amino disaccharide that is alpha-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-glucose.
The molecule <smiles>[K+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> is the potassium salt of diclofenac. It is also related to or classified as potassium salt.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of pentalenolactone E, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1=C(C=C(C=C1)N2C(=O)C(=CNC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CN=C4OC)C(=N2)C)C</smiles> is 4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4-pyrazolylidene]methylamino]-N-(3-methoxy-2-pyrazinyl)benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C1=CC=C(C=C1)P(=CC(=O)NC(=O)N)(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a phosphonium ylide that is 2-(triphenylphosphoranylidene)acetamide in which the nitrogen has been converted to the corresponding carbamoyl derivative. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is a N-acylurea and a phosphonium ylide.
The molecule <smiles>[NH3+][C@H](CC([O-])=O)C([O-])=O</smiles> is an aspartate(1-) that is the conjugate base of D-aspartic acid. It has the role of human metabolite. It has the role of fundamental metabolite. It is a conjugate acid of D-aspartate(2-). It is also related to or classified as aspartate(1-) .
The molecule <smiles>[H][N+]([H])(C)CC(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group. It has the role of human metabolite. It is a conjugate acid of sarcosine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C</smiles> is the diisononyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of pentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> is penicillin N. It is a conjugate acid of penicillin N(1-). It is also related to or classified as penicillin .
The molecule <smiles>[H+].CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N</smiles> is an organic cation resulting from the addition of a proton to rilpivirine. It is a conjugate acid of a rilpivirine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[Se]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CO)O)O</smiles> is a glutathione conjugate obtained by formation of a thioselenide link between the thiol group of glutathione and the selenol group of 1-seleno-N-acetyl-D-galactosamine. It has a role as a human xenobiotic metabolite. It is an organoselenium compound, a thioselenide, a glutathione conjugate and a monosaccharide derivative. It derives from a N-acetyl-beta-D-galactosamine.
The molecule <smiles>C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C</smiles> is A triterpene that is docosa-2,6,11,16,20-pentaene bearing six methyl substituents at positions 2, 6, 10, 13, 17 and 21 as well as a vinyl substituent at position 10 (with all-E-configuration). It has the role of metabolite. It is also related to or classified as triterpene .