mingxuzhang/ChEBI-Augmented huggingface dataset:
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)CC(=O)C[N+](C)(C)C)O</smiles> is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-dehydrocarnityl CoA.
The molecule <smiles>N1(C(CCC1)=O)CCCNC(=O)C</smiles> is A member of the class of pyrrolidin-2-ones in which the amide hydrogen of pyrrolidin-2-one has been replaced by a 3-acetamidopropyl group. It has the role of human urinary metabolite.  It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as acetamides.
The molecule <smiles>CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O</smiles> is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of xenobiotic. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It has the role of environmental contaminant. Its functional parent is benzophenone.   It is also related to or classified as sulfone . It is also related to or classified as beta-triketone, C-nitro compound, aromatic ketone.
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)C(=O)C4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]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>O1C(OC2C(OC3OC(CO)C(C3O)O)C(O)C(O)CC2N)C(N)C(O)C(C1CN)O</smiles> is S-11-A. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O</smiles> is A L-threonine derivative phosphorylated at the side-chain hydroxy function. It has the role of Escherichia coli metabolite. It is a conjugate acid of O-phosphonato-L-threonine(2-). It is also related to or classified as O-phosphoamino acid, non-proteinogenic L-alpha-amino acid, L-threonine derivative.
The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)CN</smiles> is a pyrrolopyrimidine that is 7-deazaguanine bearing an aminomethyl substituent at the 7 position. It is a conjugate base of a 7-ammoniomethyl-7-deazaguanine.
The molecule <smiles>C\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has the role of epitope. It has the role of phosphoantigen. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is lisinopril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is also related to or classified as dipeptide .
The molecule <smiles>[Na+].OCC1(CC([O-])=O)CCCCC1</smiles> is the organic sodium salt of hexacyclonic acid. It is a CNS stimulant. It has the role of central nervous system stimulant. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCOC(=O)C1=C(SC(=C1C)C(=O)NC2CCCCC2)NC(=O)CC3=CC=CS3</smiles> is 5-[(cyclohexylamino)-oxomethyl]-4-methyl-2-[(1-oxo-2-thiophen-2-ylethyl)amino]-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as thiophenes, aromatic amide.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. 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(=O)[O-])N)C(=O)[O-]</smiles> is an aspartate(2-) that is the conjugate base of D-aspartate(1-). It is a conjugate base of a D-aspartate(1-). It is an enantiomer of a L-aspartate(2-).
The molecule <smiles>CC(C)(CC(O)=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. Its functional parent is succinic acid. It is a conjugate acid of 2,2-dimethylsuccinate(2-). It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>OC(CS(O)(=O)=O)C(O)=O</smiles> is the C-sulfonato derivaive of lactic acid. Its functional parent is rac-lactic acid. It is a conjugate acid of 3-sulfonatolactate(2-). It is also related to or classified as carboxyalkanesulfonic acid.
The molecule <smiles>CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C</smiles> is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a retinoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a retinoate.
The molecule <smiles>CCCC(=O)C(=C(C(=C(C(=O)[O-])O)[H])[H])[H]</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-hydroxy-6-oxonona-2,4-dienoic acid; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>OC1=CC=CC=C1C2=NN=CO2</smiles> is A biaryl that is phenol which is substituted at position 2 by a 1,3,4-oxadiazol-2-yl group. Formerly used as a hypnotic drug. It has the role of sedative. It is also related to or classified as phenols . It is also related to or classified as 1,3,4-oxadiazoles, biaryl.
The molecule <smiles>C\C=C/CC(=O)C(O)=O</smiles> is cis-2-oxohex-4-enoic acid. Its functional parent is cis-hex-4-enoic acid. It is a conjugate acid of cis-2-oxohex-4-enoate. It is also related to or classified as 2-oxohex-4-enoic acid .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4</smiles> is N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[NH+](C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C([NH+]=C5C=CC(=CC5=C4)Br)OC)O</smiles> is an ammonium ion resulting from the protonation of both nitrogen atoms of bedaquiline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bedaquiline.
The molecule <smiles>O1[Ta]23O[Ta-]22O[Ta]132</smiles> is trioxidotritantalate(1-). It is also related to or classified as inorganic aromatic compound, metal-oxygen cluster.
The molecule <smiles>O(C=1C=2N(C3=C(C(=O)C2C=CC1O)C(O)=CC(OC)=C3)C)C</smiles> is Citpressine I. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-40294. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NC(CCCNC(N)=O)C([O-])=O</smiles> is an alpha-amino acid anion that is the conjugate base of citrulline, obtained by deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C[C@@H]1CN(C[C@@H](O1)C)C[C@H](C)CC2=CC=C(C=C2)C(C)(C)C</smiles> is a 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has R configuration. It is an enantiomer of a (S)-fenpropimorph.
The molecule <smiles>C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine. It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-). It is also related to or classified as UDP-glycopeptide.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-chlorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)CCO</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of a 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@H](N3C=4N=C(NC(C4N=C3)=O)N)O2)O)O)O)(O)=O)O)O)O</smiles> is A nucleotide conjugate consisting of CDP joined at the 1-position of valienol via a diphosphate linkage. It has the role of bacterial xenobiotic metabolite. Its functional parent is GDP. It is a conjugate acid of GDP-valienol(2-). It is also related to or classified as cyclitol phosphate, nucleotide conjugate.
The molecule <smiles>C1CSCC(N1)C(=O)[O-]</smiles> is the conjugate base of thiomorpholine-3-carboxylic acid. It is a member of thiomorpholines and a monocarboxylic acid anion. It is a conjugate base of a thiomorpholine-3-carboxylic acid and a thiomorpholine-3-carboxylic acid zwitterion.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-13729. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(CC(N(C1)CC(N)=O)=O)O</smiles> is oxiracetam. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Cl</smiles> is 4-chloro-N-[[[oxo-(3,4,5-trimethoxyphenyl)methyl]hydrazo]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Leu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Leu.
The molecule <smiles>O1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C</smiles> is beta-d-glucose pentaacetate. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CN(C[C@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3C(C(=NC(=O)N3[C@H]4C[C@@H]([C@H](O4)CO)O)N)N)CO)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, a pyrimidone, a ring assembly and a N-glycosyl compound.
The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O</smiles> is 2-[(2R,4aS,12aS)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-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>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol that has oleoyl and stearoyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol and a 1-stearoyl-2-oleoylglycerol. It is an enantiomer of a 1-octadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycerol.
The molecule <smiles>CC1=C2C=C(C(=O)N(C2=NC(=N1)N)C3CCC(CC3)OCCO)C4=CN=C(C=C4)OC</smiles> is pI3K/mTOR Kinase Inhibitor PF-04691502 is an agent targeting the phosphatidylinositol 3 kinase (PI3K) and mammalian target of rapamycin (mTOR) in the PI3K/mTOR signaling pathway, with potential antineoplastic activity. It is also related to or classified as organic molecular entity.
The molecule <smiles>N(=CC1=CC=C(O1)[N+]([O-])=O)O</smiles> is nifuroxime. It is also related to or classified as aldoxime . It is also related to or classified as furans, C-nitro compound.
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)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C=O)[C@@H](C(=O)[O-])[NH3+]</smiles> is the betaine obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde. It is a tautomer of a L-aspartic 4-semialdehyde.
The molecule <smiles>COC1=CC(=CC(=C1O)O)CCC2=CC(=C(C=C2)O)O</smiles> is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3', 4 and 4' and a methoxy group at position 5. It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.
The molecule <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)=O)/C)/C</smiles> is A retinoid glucosiduronic acid anion that is the conjugate base of 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid glucosiduronic acid anion.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.
The molecule <smiles>CCCCOC(=O)C(=C)C#N</smiles> is enbucrilate. It is also related to or classified as nitrile . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9S)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[Se]([O-])=O</smiles> is hydrogenselenite. It is a conjugate acid of selenite(2-). It is also related to or classified as selenium oxoanion.
The molecule <smiles>C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a pemetrexed.
The molecule <smiles>O=C1C=2C(N3N(CCCC3)C2C(O)=O)=CC(=C1)C</smiles> is Nigellicine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CC(=O)OC1=CC=C(CO)C=C1</smiles> is an aromatic primary alcohol that is benzyl alcohol in which the hydrogen at position 4 is substituted by an acetyloxy group. Its functional parent is benzyl alcohol. It is also related to or classified as phenyl acetates .  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as benzyl alcohols.
The molecule <smiles>CCCCCCC[C@H](C(=O)[O-])O</smiles> is the anion of (R)-2-hydroxynonanoic acid. It derives from a nonanoate. It is a conjugate base of a (R)-2-hydroxynonanoic acid.
The molecule <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)/C)/C</smiles> is A retinoid glucuronide anion that is the conjugate base of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as retinoid glucosiduronic acid anion.
The molecule <smiles>OCNC(=O)C1=CN=CC=C1</smiles> is hydroxymethylnicotinamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>COC1=C(C=CC(=C1)SC)C(=O)NC2=C(C=C(C=N2)Cl)Cl</smiles> is N-(3,5-dichloro-2-pyridinyl)-2-methoxy-4-(methylthio)benzamide. It is also related to or classified as thiol . It is also related to or classified as carbonyl compound.
The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC</smiles> is a tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. It has a role as a local anaesthetic, a central nervous system stimulant, a sodium channel blocker, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, a serotonin uptake inhibitor, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a mouse metabolite. It is a methyl ester, a benzoate ester, a tertiary amino compound and a tropane alkaloid. It is a conjugate base of a cocaine(1+).
The molecule <smiles>C1=C(C(=CC=C1S(=O)(=O)C)C(=O)C2=C(N(N=C2C=3C(=CC(=CC3)Cl)Cl)C(C)(C)C)O)Cl</smiles> is DAS645. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is also related to or classified as dichlorobenzene . It is also related to or classified as sulfone . It is also related to or classified as benzoylpyrazole . It is also related to or classified as aromatic ketone.
The molecule <smiles>C[C@@H]1C[C@H](CC2=CC[C@H](C[C@]12C)C(=C)C)O</smiles> is an eremorphilane sesquiterpenoid that is (+)-5-epi-aristolochene in which the pro-R hydrogen at position 2 has been replaced by a hydroxy group. It is a carbobicyclic compound, an eremophilane sesquiterpenoid, a member of octahydronaphthalenes, a secondary alcohol and a homoallylic alcohol. It derives from a (+)-5-epi-aristolochene.
The molecule <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> is A monocarboxylic acid anion that is the conjugate base of 5,6-epoxyretinoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as retinoid 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,6R,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>OC(O)C(Cl)(Cl)Cl</smiles> is an organochlorine compound that is the hydrate of trichloroacetaldehyde. It has the role of xenobiotic. It has the role of sedative. It has the role of general anaesthetic. It has the role of mouse metabolite.  It is also related to or classified as organochlorine compound . It is also related to or classified as aldehyde hydrate . It is also related to or classified as ethanediol.
The molecule <smiles>CC(=O)OC1=CC(C)=CC=C1</smiles> is cresatin. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CN(C)C)C)OC)C</smiles> is N-[(5R,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)O)CC)OC)OC</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=CC1=O)[C@H]([C@@]4(O3)C)O)CCC(=O)O</smiles> is a polycyclic cage that is the 14-hydroxy derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a monocarboxylic acid, a secondary alcohol and a polycyclic cage. It derives from a platensic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO</smiles> is bufol. It has the role of farnesoid X receptor agonist. 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 12alpha-hydroxy steroid, 26-hydroxy steroid, 25-hydroxy steroid, bile alcohol.
The molecule <smiles>COC1=CC(=O)OC(=C1)[C@H]2[C@@H](O2)C3=CC=CC=C3</smiles> is a pyranone that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-phenyloxiran-2-yl group at position 6 (the 2R,3S stereoisomer). Isolated from Didymocarpus aurantiacus and Piper rusbyi, it exhibits antileishmanial activity. It has a role as an antileishmanial agent and a metabolite. It is an epoxide, an ether and a member of 2-pyranones.
The molecule <smiles>COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the (1S,2R,1'S,2'R)-diastereoisomer of doxacurium. It is also related to or classified as quaternary ammonium ion .  It is also related to or classified as diester . It is also related to or classified as succinate ester.
The molecule <smiles>C=1(C(CCC(C1C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> is A retinoid glucosiduronic acid anion obtained by deprotonation of the carboxy groups of 4-(beta-D-glucopyranuronosyloxy)retinoic acid; major species at pH 7.3. It is also related to or classified as retinoid glucosiduronic acid anion.
The molecule <smiles>[O-][N+]1=CC=CC(=C1)C(O)=O</smiles> is oxiniacic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.