mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\\CCCC(=O)O)CCC(=O)CCCCC(=O)O)O</smiles> is a member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has a role as a metabolite. It is a prostaglandins Falpha, an oxo dicarboxylic acid and a ketone. It derives from a 15-oxoprostaglandin F2alpha.
The molecule <smiles>CC1=NC(=CC=C1)C</smiles> is a member of the class of methylpyridines that is pyridine carrying methyl substituents at positions 2 and 6. It derives from a hydride of a pyridine.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain saturated fatty acid containing fifteen-carbon atoms. It has a role as a plant metabolite, a food component, a Daphnia magna metabolite, a human blood serum metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a pentadecanoate.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide comprised of 2-acetamido-beta-D-glucopyranose linked (1->4) to beta-D-mannopyranose. It is also related to or classified as acetamides, amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>[H][C@]12CC3=C(C)C(=O)O[C@@]3(C[C@]3(C)[C@H](N)CC[C@]13C)N2C</smiles> is an alkaloid isolated from Glechoma hederaceae. It has the role of metabolite. It is also related to or classified as alkaloid .  It is also related to or classified as gamma-lactone . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>[NH3+]C(Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphotyrosine. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC=C(C=O)C3=NC4=C(O3)C=CC(=C4)Cl</smiles> is 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>CC(=O)C1=CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ketone, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C(CCCCCCCCCCCCCCCCCCCCC)(NCCO)=O</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of docosanoic acid. Its functional parent is docosanoic acid. It is also related to or classified as N-(long-chain-acyl)ethanolamine . It is also related to or classified as N-(saturated fatty acyl)ethanolamine .
The molecule <smiles>C1CCC(CC1)NC=O</smiles> is a member of the class of formamides that is cyclohexane substituted by a formamido group. It has a role as a mouse metabolite. It is a member of formamides and an alicyclic compound. It derives from a formamide.
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O</smiles> is a tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at positions 3 and 6 are replaced by hydroxy groups. It is a tetrachlorobenzene and a member of chlorohydroquinones. It derives from a 1,2,4,5-tetrachlorobenzene. It is a conjugate acid of a 2,3,5,6-tetrachlorobenzene-1,4-bis(olate).
The molecule <smiles>[H][C@]12C\C(=C(/C)C(O)=O)[C@](O)(C[C@]3(C)[C@H](N)CC[C@]13C)N2C</smiles> is an alklaoid isolated from Glechoma hederaceae. It has the role of metabolite. It is also related to or classified as alkaloid .  It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid.
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@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino trisaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC1=CC(N)=C(O)C=C1</smiles> is A hydroxytoluene that is phenol substituted by amino and methyl groups at positions 2 and 4, respectively. It is a metabolite of disperse yellow 3. It has the role of sensitiser. It has the role of xenobiotic metabolite. It is also related to or classified as hydroxytoluene . It is also related to or classified as substituted aniline.
The molecule <smiles>C[C@@]1(OC=CC1=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A  triterpenoid saponin of the class of cucurbitane glycosides isolated from  Machilus yaoshansis. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as furans, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (2E)-octenoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>C[C@@H]1CC[C@H](CC12CO2)C(=C)C</smiles> is a spirocyclic epoxide arising from epoxidation of (1R,4R)-4-isopropenyl-1-methyl-2-methylidenecyclohexane It is an epoxide and a spiro compound. It derives from a hydride of a p-menthane.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is 1-(2,5-difluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-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\C=C\C=C\C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2</smiles> is A member of the class of isochromanes that is 1,5,6,7-tetrahydro-8H-isochromen-8-one substituted by hydroxy groups at positions 6 and 7, a methyl group at position 7 and a penta-1,3-dien-1-yl moiety at position 3. Isolated from the fermentation broth of Trichoderma harzianum, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as diol .  It is also related to or classified as enone . It is also related to or classified as isochromanes, aromatic ketone.
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@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp .
The molecule <smiles>C1=C(NC=N1)CC(=O)[O-]</smiles> is conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an imidazol-4-ylacetic acid.
The molecule <smiles>CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A  triterpenoid saponin that is the beta-D-glucopyranosyl derivative of cucurbitacin J. It has been isolated from Machilus yaoshansis. It has the role of plant metabolite. Its functional parent is cucurbitacin J. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as beta-D-glucoside . It is also related to or classified as cucurbitacin, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC(=O)NC4=CC=CC=C4)CC5=CC=CO5)C</smiles> is 2-[3-(2-furanylmethyl)-4-imino-6,6-dimethyl-2-oxo-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-1-yl]-N-phenylacetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C(CC(=O)O)C(=O)CN</smiles> is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as a photosensitizing agent, an antineoplastic agent, a dermatologic drug, a prodrug, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a delta-amino acid and a 4-oxo monocarboxylic acid. It derives from a 4-oxopentanoic acid. It is a conjugate base of a 5-ammoniolevulinic acid. It is a conjugate acid of a 5-aminolevulinate. It is a tautomer of a 5-ammoniolevulinate.
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(C[C@H]([C@H](C3(C)C)O)O)C</smiles> is a diterpenoid that is 11-oxo-ent-cassa-12,15-diene carrying two additional alpha-hydroxy substituents at positions 2 and 3. It is a diterpenoid, an enone and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
The molecule <smiles>COc1ccc2c(c1)nc1c(C)n(C)ccc21</smiles> is A member of the class of beta-carbolines that is 9H-beta-carboline substituted by a methoxy group at position 7 and methyl groups at positions 1 and 2. It is a semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has the role of anti-HIV agent. Its functional parent is harmine. It is also related to or classified as aromatic ether, beta-carbolines, semisynthetic derivative.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC(C)(O)[C@@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A  triterpenoid saponin of the type of cucurbitane glycosides isolated from  Machilus yaoshansis. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as beta-D-glucoside . It is also related to or classified as cucurbitacin, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is decaanion of 1D-myo-inositol 1,2,4,5,6-pentakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C(CCCCCCCCCCCCC/C=C\CCCCCCCC)(NCCO)=O</smiles> is A N-(long-chain-acyl)ethanolamine that is the ethanolamide of (15Z)-tetracosenoic acid. It has the role of human metabolite. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as N-(long-chain-acyl)ethanolamine .  It is also related to or classified as N-(monounsaturated fatty acyl)ethanolamine . It is also related to or classified as endocannabinoid.
The molecule <smiles>CC(=C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)C</smiles> is an indole alkaloid that is fumitremorgin C substituted at positions 12 and 13 by hydroxy groups. It is an indole alkaloid, an organic heteropentacyclic compound, an aromatic ether and a diol. It derives from a fumitremorgin C.
The molecule <smiles>CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)CO)C(=C1O)C)C</smiles> is a member of the class of chromanols that is (+)-alpha-tocopherol bearing an additional hydroxy substituent at position 13'. It has a role as a human metabolite. It is a chromanol, a member of phenols and a primary alcohol. It derives from a (+)-alpha-tocopherol.
The molecule <smiles>Br.COc1cc2[nH]c3c(C)nccc3c2cc1Br</smiles> is A hydrobromide salt prepared from 6-bromoharmine and 1 equivalent of hydrogen bromide. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It is also related to or classified as hydrobromide .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising N-acetyl-beta-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is also related to or classified as alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc .
The molecule <smiles>C1CC(=NC1)NNC(=O)C2=CC=C(C=C2)Br</smiles> is 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)[O-])O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a trans-5-O-caffeoyl-D-quinic acid.
The molecule <smiles>CO[C@@H](CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)C(C)(C)O</smiles> is A triterpenoid saponin that is cucurbita-1,5-diene substituted by hydroxy groups at positions 16, 20 and 25, a methoxy group at position 24, oxo groups at positions 3, 11 and 22 and a beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Machilus yaoshansis. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as beta-D-glucoside . It is also related to or classified as cucurbitacin, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)O[C@@H]1CO)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is an amino pentasaccharide consisting of three 2-acetamido-beta-D-glucopyranose residues, a 2-acetamido-alpha-D-glucopyranose residue and a further 2-acetamido-beta-D-glucopyranose residue joined in sequence by (1->4) glycosidic linkages. It is also related to or classified as acetamides, amino pentasaccharide.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil; major species at pH 7.3. It derives from a uridine 5'-monophosphate(2-). It is a conjugate base of a TMP.
The molecule <smiles>C/C/1=C\\CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C</smiles> is a sesquiterpenoid based on a humulane skeleton. It is a sesquiterpenoid, an acetate ester and a carbobicyclic compound. It derives from a hydride of a humulane.
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)CCCN)O</smiles> is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 4-aminobutanoic acid. It derives from a butyryl-CoA and a gamma-aminobutyric acid. It is a conjugate acid of a 4-aminobutanoyl-CoA(3-).
The molecule <smiles>CCn1c2cc(OC)ccc2c2ccnc(C)c12</smiles> is A member of the class of beta-carbolines that is 9H-beta-carboline substituted by a ethyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has the role of anti-HIV agent. Its functional parent is harmine. It is also related to or classified as aromatic ether, beta-carbolines, semisynthetic derivative.
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O[C@H]2O[C@H](CO[C@@]3(C[C@H](O[C@H]4O[C@H](CO[C@@]5(C[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>C[C@@](O)([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)C(=O)C[C@H]1NC(=O)OC1(C)C</smiles> is A triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, 1,3-oxazoles, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>COC(=O)C1=C(C2=C(N1)C=CC=C2Cl)NC(=O)CN3CCN(CC3)CCO</smiles> is 4-chloro-3-[[2-[4-(2-hydroxyethyl)-1-piperazinyl]-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3NC1=O</smiles> is a member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amino group of (7S)-7-amino-5,7-dihydrodibenzo[b,d]azepin-6-one. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a lactam, an organofluorine compound and a dicarboxylic acid diamide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as oleoyl (9Z-octadecaenoyl). It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CCCCCCCCC(C)C(C(=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)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylundecanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methylundecanoyl-CoA(4-).
The molecule <smiles>CCCCn1c2cc(OC)ccc2c2ccnc(C)c12</smiles> is A member of the class of beta-carbolines that is 9H-beta-carboline substituted by a butyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has the role of anti-HIV agent. Its functional parent is harmine. It is also related to or classified as aromatic ether, beta-carbolines, semisynthetic derivative.
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O[C@H]2O[C@H](CO[C@@]3(C[C@H](O[C@H]4O[C@H](CO[C@@]5(C[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino hexasaccharide made up of three units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>[H][C@@]12C[C@@]3(C)[C@]4([H])CC=C5[C@@]([H])(C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@@]1([H])[C@@](C)(O)C(=O)C[C@H](O2)C(C)(C)O</smiles> is (16alpha,20R,24S)-16,24-epoxy-2,20,25-trihydroxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside. It has the role of metabolite.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O</smiles> is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate. It is a conjugate acid of a 5-methyldeoxycytidine 5'-diphosphate(3-).
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is an NDP-alpha-D-glucose(2-) obtained by deprotonation of the diphosphate OH groups of GDP-D-glucose; major species at pH 7.3. It is a conjugate base of a GDP-D-glucose.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=O)C2=O</smiles> is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist. It derives from a hydride of a naphthalene.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is trianion of 3-ADP-glyceric acid arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>Brc1ccc2c(c[nH]c2c1)[C@H]1CNC(=O)C(=N1)c1c[nH]c2cc(Br)ccc12</smiles> is an optically active form of hamacanthin A having S-configuration. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It is also related to or classified as hamacanthin A .
The molecule <smiles>N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A D-mannosamine in cyclic pyranose form. It is also related to or classified as D-mannosamine.
The molecule <smiles>CCOC(=O)C1=C(N=CN1)C(=O)NC2=CC=NC=C2</smiles> is 4-[oxo-(pyridin-4-ylamino)methyl]-1H-imidazole-5-carboxylic acid ethyl ester. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.