mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)(O)O)O)C)O</smiles> is a steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a cortisol ester, a steroid phosphate, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a cortisol phosphate(2-).
The molecule <smiles>C(=O)(O)[O-]</smiles> is the carbon oxoanion resulting from the removal of a proton from carbonic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate base of a carbonic acid. It is a conjugate acid of a carbonate.
The molecule <smiles>OC(=O)CCN1C=CN=C1</smiles> is an imidazolyl carboxylic acid that is propanoic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It is a metabolite of histidine found in human urine and faeces. It has the role of human urinary metabolite. Its functional parent is propionic acid. It is also related to or classified as imidazolyl carboxylic acid.
The molecule <smiles>O=C(C1=NC=CN=C1)C</smiles> is A pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has the role of flavouring agent. It is also related to or classified as pyrazines, aromatic ketone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-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>Oc1ccc(cc1)-c1cn2c(nc(Cc3ccccc3)c2=O)c(Cc2ccccc2)[nH]1</smiles> is Renilla luciferin. It has the role of luciferin. It is also related to or classified as phenols . It is also related to or classified as imidazopyrazine .
The molecule <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=CC(OC([C@H]8[C@@H](C7=CC6C5C4)O)(C)C)(C)C)C)C)O[C@@H]1C(O)(C)C</smiles> is Shearinine M. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)O</smiles> is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by chlorines while the third has been replaced by a hexanoyl group. It is the immediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). DIF-1 is released by developing Dictyostelium amoebae, inducing them to differentiate into stalk cells. It has a role as a eukaryotic metabolite. It is an aromatic ketone, a benzenetriol and a dichlorobenzene. It is a conjugate acid of a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-).
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC=O</smiles> is A deoxyaldohexose phosphate comprising 2-deoxy-D-glucose having the phosphate group at the 6-position. It has the role of Mycoplasma genitalium metabolite. It has the role of Escherichia coli metabolite. Its functional parent is D-glucose. It is a conjugate acid of 2-deoxy-D-glucose 6-phosphate(2-). It is also related to or classified as deoxyaldohexose phosphate.
The molecule <smiles>C1=CC=C(C=C1)Cl</smiles> is the simplest member of the class of monochlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine. It has a role as a solvent.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C=2C(NC1=O)=CC=CC2</smiles> is A member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has the role of phytoalexin. It has the role of allelochemical. It is also related to or classified as benzoxazole.
The molecule <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4S,7R)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3</smiles> is octacarboxylate anion of precorrin-6X. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C\\C(=C\\C=O)\\C)/C</smiles> is a retinal that is 11-cis-retinal substituted at position 3 on the cyclohexenyl ring by a hydroxy group (the R-enantiomer). It derives from an 11-cis-retinal.
The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C(=C2C(=O)C=4C1=C(O)C=C(O)C4)O</smiles> is BM-2419-1. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C(CSSCCC(C(=O)[O-])[NH3+])C(C(=O)[O-])[NH3+]</smiles> is dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a homocystine.
The molecule <smiles>[H][S+][H]</smiles> is dihydridosulfur(.1+). It is also related to or classified as sulfur hydride, inorganic radical cation.
The molecule <smiles>COC([C@](CCCNC(=N)N[N+]([O-])=O)([H])N)=O.Cl</smiles> is D-NAME hydrochloride. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)O)[H])C</smiles> is A bile acid taurine conjugate of  ursocholic acid. It has the role of human metabolite. It has the role of rat metabolite. Its functional parent is ursocholic acid. It is a conjugate acid of tauroursocholate. It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,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]-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>C1[C@@H]([C@H]2C3=C4[C@@H]([C@H](CC(=O)C4=C(C=C3)O)O)C5=C2C(=C(C=C5)O)C1=O)O</smiles> is an organic polycyclic compound that is 1,2,6b,7,8,12b-hexahydroperylene-3,9-dione which is substituted at positions 1, 4, 7, and 10 by hydroxy groups (the all-S isomer). It has a role as an antifungal agent and a fungal metabolite. It is an organic polycyclic compound, an aromatic ketone, a secondary alcohol and a member of phenols.
The molecule <smiles>CC1CC[C@H](CC1(C)OO)C(=C)C</smiles> is a peroxol (hydroperoxide) obtained from (-)-carvone via sequential methylenation and hydroperoxidation. It has a role as an allergen and a hapten. It derives from a (-)-carvone.
The molecule <smiles>C(CNC(CC[C@H]([C@H]1CCC2C3[C@@H](C[C@]4(C[C@@H](CC[C@@]4(C3C[C@@H]([C@]12C)O)C)O)[H])O)C)=O)S(=O)(=O)O</smiles> is taurallocholic acid. It is a conjugate acid of tauroallocholate(1-). It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N</smiles> is a dipeptide formed from L-methionine and L-valine residues. It has a role as a metabolite. It derives from a L-methionine and a L-valine.
The molecule <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](OC(=O)C)[C@@H](NC(=O)CCC)CC(C)C)SC1)[C@@H](C(=O)O[C@H](C=2SC=C(N2)C(=O)OC)C(C)C)C)C</smiles> is Lyngbyabellin I. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CN(C(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)O</smiles> is a hydroxamic acid obtained by formal condensation of the carboxy group of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid with the amino group of N-methylhydroxylamine. It is used in veterinary medicine for the control of pain and inflammation caused by musculoskeletal disorders such as hip dysplasia and arthritis in dogs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inhibitor, a lipoxygenase inhibitor and an immunomodulator. It is a member of pyrazoles, an aromatic ether, a hydroxamic acid and a member of monochlorobenzenes.
The molecule <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8S,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C=1(C=C(C(=C(C1)OC)O)OC)/C=C/COC(C)=O</smiles> is sinapyl acetate in which the configuration of the propenyl double bond is E. It is also related to or classified as phenols . It is also related to or classified as acetate ester . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>S1(C=2C(N(CCCN(C)C)C=3C1=CC=CC3)=CC=CC2)=O</smiles> is A member of the class of  phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has the role of drug metabolite. Its functional parent is promazine. It is also related to or classified as sulfoxide . It is also related to or classified as phenothiazines, tertiary amino compound.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O</smiles> is 2,3-dihydroxybenzoyl 5'-adenylate. It has the role of Escherichia coli metabolite. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of 2,3-dihydroxybenzoyl 5'-adenylate(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@]1([H])C2(C)C</smiles> is A tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). It is also related to or classified as cyclic terpene ketone, tetracyclic diterpenoid.
The molecule <smiles>C1=CC(=CC(=C1)Cl)C(=O)[O-]</smiles> is a chlorobenzoate that is the conjugate base of 3-chlorobenzoic acid. It derives from a benzoate. It is a conjugate base of a 3-chlorobenzoic acid.
The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]3O[C@@H]([C@@H](N[C@@H]4[C@H](O)[C@@H](O)[C@H](O)[C@]5([C@@H]4O5)CO)[C@@H]([C@H]3O)O)CO</smiles> is CKD-711. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> is (6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)/C=C/C6=CC(OC)=C(O)C=C6</smiles> is Licorice glycoside C1. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1(=CC=C(C=C1)CN2C3=C(C(=O)O)C=CC=C3NC2=O)C=4C=CC=CC4C5=NN=NN5</smiles> is A benzimidazolecarboxylic acid that is candesartan in which the ethoxy group has been replaced by a hydroxy group. It is the inactive metabolite of the anti-hypertensive drug, candesartan. It has the role of drug metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. It is also related to or classified as benzimidazolecarboxylic acid, biphenylyltetrazole.
The molecule <smiles>Oc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has the role of plant metabolite. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>O=C(O)C(CC1=CC=C(O)C=C1)CC(=O)C(N)CCCN=C(N)N</smiles> is Arphamenine B. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O</smiles> is a long-chain omega-3 fatty acid that is docosanoic acid having three double bonds located at positions 13, 16 and 19 (the (13Z,16Z,19Z-geoisomer). It is an omega-3 fatty acid and a docosatrienoic acid. It is a conjugate acid of a (13Z,16Z,19Z)-docosatrienoate.
The molecule <smiles>CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O</smiles> is prostaglandin C1. It is a conjugate acid of prostaglandin C1(1-). It is also related to or classified as prostaglandins C .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide).
The molecule <smiles>[Na+].[N-]=[N+]=[N-]</smiles> is the sodium salt of hydrogen azide (hydrazoic acid). It has the role of mitochondrial respiratory-chain inhibitor. It has the role of mutagen. It has the role of antibacterial agent. It has the role of explosive. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> is prostaglandin E1. It has the role of vasodilator agent. It has the role of anticoagulant. It has the role of platelet aggregation inhibitor. It has the role of human metabolite. It is a conjugate acid of prostaglandin E1(1-). It is also related to or classified as prostaglandins E .
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino tetrasaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranos, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>[C@]12(CC[C@H](C[C@]2(C[C@H]([C@]3([C@]4([C@]([C@H](C[C@]13[H])O)([C@](CC4)([C@@H](C(=O)O)C)[H])C)[H])[H])O)[H])O)C</smiles> is A bile acid that is 24-dinor-5beta-cholan-22-oic acid bearing three hydroxy substituents at positions 3alpha, 7alpha and 12alpha. It has the role of human urinary metabolite. It has the role of human blood serum metabolite.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as bile acid, 12alpha-hydroxy steroid.
The molecule <smiles>C1=CC2=C(C=C1Br)NC=C2C[C@@H](C(=O)O)N</smiles> is a bromoamino acid that is L-tryptophan in which the hydrogen at position 6 of the indole ring is substituted by bromine. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid, a bromoamino acid and a bromoindole. It is a tautomer of a L-6'-bromotryptophan zwitterion.
The molecule <smiles>O=C(N1CCN(CC1)C2=NC=NC=3C2=CC(OC)=C(OC)C3)NC4=CC=C(OC5=CC=CC=C5)C=C4</smiles> is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as phenylureas, aromatic ether, quinazolines, N-arylpiperazine, N-carbamoylpiperazine, tertiary amino compound.
The molecule <smiles>CC(CN(C)CC1=CC=C(C=C1)OC)(CO)CO</smiles> is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. It is a diol, a tertiary amino compound and an aromatic ether. It derives from a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. It is a conjugate base of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+).
The molecule <smiles>C1=CC=C2C(=C1)NC(=O)C=N2</smiles> is a hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2. It has a role as a metabolite. It derives from a hydride of a quinoxaline.
The molecule <smiles>ClC=1C(CN2CC(C=3SC=CC3C2)O)=CC=CC1</smiles> is A thienopyridine that is ticlopidine which carries a hydroxy group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has the role of drug metabolite. Its functional parent is ticlopidine. It is also related to or classified as organic hydroxy compound, thienopyridine, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>C1=CC(=CC=C1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]</smiles> is an S-substituted glutathione in which the thiol hydrogen of glutathione is replaced by a 4-nitrobenzyl group. It is a C-nitro compound, an organic sulfide and a S-substituted glutathione.
The molecule <smiles>NCCNc1cccc2ccccc12</smiles> is an N-substituted ethylenediamine compound having 1-naphthyl as the substituent. It is also related to or classified as N-substituted diamine.
The molecule <smiles>CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C</smiles> is an azo dye with a structure consisting of acetanilide substituted on the 4-position of the phenyl group with a 6-hydroxy-m-tolylazo group. It has a role as a dye and an allergen. It is a monocarboxylic acid amide and a member of azobenzenes. It derives from an azobenzene.
The molecule <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)O</smiles> is A member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has the role of drug metabolite. It is also related to or classified as guaiacols . It is also related to or classified as piperidines, cyclic ketone, aromatic ether.
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)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-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>c1cc2cc(c1)[nH]c1ncnc(n1)[nH]c1cccc(c1)[nH]c1ncnc(n1)[nH]2</smiles> is A heterocalix[4]aromatic compound composed of alternating 1,3-phenylene and 1,3,5-triazin-2,6-yl groups connected by amine linkages. It is also related to or classified as heterocalixaromatic.
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)OP(=O)(O)O)CO)O)O)O)O</smiles> is a maltose phosphate having the phosphate group located at the 1-position. It is a conjugate acid of a maltose 1-phosphate(2-).
The molecule <smiles>C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O</smiles> is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', and 4' respectively. It has a role as an anti-allergic agent, an anti-asthmatic agent, an antioxidant and a metabolite. It is a polyphenol and a member of dihydrochalcones. It derives from a dihydrochalcone.
The molecule <smiles>c1cc2cc(c1)oc1ncnc(n1)oc1cccc(c1)oc1ncnc(n1)o2</smiles> is A heterocalix[4]aromatic compound composed of alternating 1,3-phenylene and 1,3,5-triazin-2,6-yl groups connected by ether linkages. It is also related to or classified as heterocalixaromatic.
The molecule <smiles>CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C</smiles> is a tertiary amine that is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety. It has a role as a H1-receptor antagonist, a sedative, an antiemetic, a local anaesthetic, an antipruritic drug, an anti-allergic agent and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It is a conjugate base of a promethazine(1+).
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C[C@H](CCC3=C)O)/CC1)(CC[C@@]2([C@H](C)CCCC(C)C)[H])[H])C</smiles> is A member of the class of D3 vitamins that is calciol in which the double bond at position 5 adopts a trans-configuration. During exposure to sunlight, previtamin D3 and vitamin D3 in the skin become photoisomerized to 5,6-trans-vitamin D3. It has the role of human metabolite. Its functional parent is calciol. It is also related to or classified as secondary alcohol . It is also related to or classified as seco-cholestane, D3 vitamins, hydroxy seco-steroid.