mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@H](C#N)c1ccc(O)cc1</smiles> is A 4-hydroxymandelonitrile that has (S)-configuration. It is also related to or classified as 4-hydroxymandelonitrile .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#36 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#36 and a (3R)-3,20-dihydroxyicosanoic acid. It is a conjugate acid of a bhos#36(1-).
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,10R)-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>CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2</smiles> is a carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(ethoxycarbonyl)amino]phenyl group. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It derives from a phenylcarbamic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linolenic acid with the hydroxy group of ethanol. It has a role as a human metabolite and a plant metabolite. It derives from an alpha-linolenic acid.
The molecule <smiles>CSCC[C@H](NC(C)=O)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine, obtained by deprotonation of the carboxy group. It is also related to or classified as N-acetylmethioninate .
The molecule <smiles>C(CC(C[C@H](C)N)=O)(O)=O</smiles> is (5S)-5-amino-3-oxohexanoic acid. Its functional parent is hexanoic acid. It is also related to or classified as delta-amino acid, 3-oxo monocarboxylic acid.
The molecule <smiles>C1CCC(C1)CN2[C@H]([C@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> is [(2R,3R)-6-(benzenesulfonyl)-1-(cyclopentylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C</smiles> is a monocarboxylic acid amide that is butanamide substituted by a diisopropylamino group at position 4, a phenyl group at position 2 and a pyridin-2-yl group at position 2. It is used as a anti-arrhythmia drug. It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of pyridines and a tertiary amino compound.
The molecule <smiles>C[C@H](OS(O)(=O)=O)C(O)=O</smiles> is (S)-2-O-sulfolactic acid. It is a conjugate acid of (S)-2-O-sulfonatolactate(2-). It is also related to or classified as 2-O-sulfolactic acid .
The molecule <smiles>COC1=C(C=CC2=C1O/C(=C\\C3=CC(=C(C=C3)O)O)/C2=O)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 3' and 4' and a methoxy group at position 7. It has a role as a plant metabolite. It is a methoxyaurone, a hydroxyaurone and a member of catechols. It derives from an aurone.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C=CC[C@@]31OC2=O</smiles> is A C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A9. It has the role of mouse metabolite. Its functional parent is gibberellin A9. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia. It has a role as a xenobiotic, an environmental contaminant and an antilipemic drug. It is a monocarboxylic acid, an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid amide. It derives from a propionic acid.
The molecule <smiles>CC(=O)C1=CC=C(C=C1)O</smiles> is a monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has a role as a plant metabolite, a fungal metabolite and a mouse metabolite.
The molecule <smiles>OC(Cc1c[nH]c2cc(O)ccc12)C(O)=O</smiles> is 2-hydroxy monocarboxylic acid consisting of lactic acid having a 6-hydroxyindol-3-yl group at the 3-position. Its functional parent is rac-lactic acid. It is a conjugate acid of 3-(6-hydroxyindol-3-yl)lactate. It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>C1=2OC(=O)C=C(C1=CC=C(C2)O)C</smiles> is A hydroxycoumarin that is umbelliferone substituted by a methyl group at position 4. It has the role of hyaluronic acid synthesis inhibitor. It has the role of antineoplastic agent. Its functional parent is umbelliferone. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>CC(=O)Oc1ccc2c(C)cc(=O)oc2c1</smiles> is an acetate ester consiting of umbelliferone carrying a 7-O-acetyl group. It has the role of plant metabolite. Its functional parent is umbelliferone.  It is also related to or classified as acetate ester . It is also related to or classified as coumarins.
The molecule <smiles>CCO/N=C(/C1=NSC(=N1)NP(=O)(O)O)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-].CC(=O)O.O</smiles> is a hydrate that is the monohydrate form of ceftaroline fosamil acetate. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antimicrobial agent, an antibacterial drug and a prodrug. It contains a ceftaroline fosamil acetate.
The molecule <smiles>CC(C)CCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 12-methyltridec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
The molecule <smiles>CC(=O)OC(=O)C</smiles> is an acyclic carboxylic anhydride derived from acetic acid. It has a role as a metabolite and a reagent.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C(/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a HETE anion that is the conjugate base of 10-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 10-HETE.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is an amino monosaccharide that consists of N-acetyl-beta-D-glucosamine substituted at position 6 by a sulfo group. Its functional parent is N-acetyl-D-glucosamine. It is also related to or classified as glucosamine sulfate, amino monosaccharide.
The molecule <smiles>C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the trianion formed from L-ascorbic acid 6-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; principal species at pH 7.3. It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a L-ascorbic acid 6-phosphate.
The molecule <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O</smiles> is an amino disaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-fucopyranoside. Its functional parent is N-acetyl-alpha-D-glucosamine.    It is also related to or classified as beta-L-fucoside . It is also related to or classified as acetamides, amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(C3OCC(O)C(O)C3O)=C4OC(=CC(=O)C4=C2O)C5=CC=C(OC6OC(C(O)C(O)C6O)CO)C=C5</smiles> is Schaftoside 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a monocarboxylic acid amide that is the propyl amide of adenosine 5'-carboxylic acid. It is a member of adenosines and a monocarboxylic acid amide.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C</smiles> is a diterpene that is 3-methylidenehexadec-1-ene substituted at positions 7, 11 and 15 by a methyl group. It has a role as an anti-inflammatory agent, an antimicrobial agent, a plant metabolite and an algal metabolite. It is an alkene and a diterpene.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6R,7R,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9R,10R)-9-[[benzoyl(methyl)amino]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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide composed of L-alanine and L-serine joined by a peptide linkage. It has the role of metabolite. Its functional parent is L-alanine. Its functional parent is L-serine. It is also related to or classified as dipeptide .
The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt having 2-{(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzene-1-sulfonate as the counterion. Used as a substitute for Light green SF yellowish in Masson's trichrome as it is less likely to fade, and is more brilliant in colour. Also used as a food colouring agent. It has a role as a histological dye, a fluorochrome and a food colouring. It contains a Fast green FCF(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl respectively. It has a role as an epitope.
The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21</smiles> is the (S)-enantiomer of canadine. It has the role of plant metabolite. Its functional parent is (S)-nandinine. It is also related to or classified as an (S)-7,8,13,14-tetrahydroprotoberberine . It is also related to or classified as canadine .
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=C(O)C=C6</smiles> is Licorice glycoside D1. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[N+](C)(C)CCCl.[Cl-]</smiles> is an organic chloride salt comprising equal numbers of chlormequat and chloride ions. A gibberellin biosynthesis inhibitor, it is used as a plant growth retardant to produce plants with sturdier, thicker stalks, facilitating the havesting of ornamental flowers and cereal crops. It has a role as a plant growth retardant and an agrochemical. It is an organic chloride salt and a quaternary ammonium salt. It contains a chlormequat.
The molecule <smiles>C[C@@H]1CC(=O)C2=C1[C@@H]([C@]3(CC[C@@]2(OO3)C)C(C)C)O</smiles> is a sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7S,8S stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of azulenes, an enone, an organic peroxide, a secondary alcohol and a sesquiterpenoid.
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of two beta-D-glucopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-galactose. Its functional parent is beta-cellobiose. It is also related to or classified as trisaccharide.
The molecule <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2S,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(=C2CCC3=C(C=CC=C3OC2=C1OC)O)OC)O</smiles> is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine substituted by methoxy groups at positions 6 and 9, methyl group at position 7 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has a role as a metabolite, an antimycobacterial drug, an antimalarial, an antifungal agent, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a dibenzooxepine, an aromatic ether and a polyphenol.
The molecule <smiles>COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is 2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylbenzoquinone.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O</smiles> is a 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders. It is a (2S)-2-hydroxy monocarboxylic acid, a long-chain fatty acid, an isoprenoid and a 2-hydroxy fatty acid. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a (2S)-2-hydroxyphytanate.
The molecule <smiles>CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCC([O-])=O)C(=O)N[C@@H]([C@@H](C)O)C([O-])=O</smiles> is A pentapeptide zwitterion resulting from transfer of protons from the carboxy to the amino groups of L-glutamyl-L-arginyl-glycyl-L-methionyl-L-threonine; major species at pH 7.3. It is a quorum-sensing molecule secreted by Bacillus subtilis. It is also related to or classified as peptide zwitterion.
The molecule <smiles>C1=COC(=C1)C(=O)OC2=CN=CC(=C2)Cl</smiles> is 5-Chloro-3-pyridinyl 2-furoate. It has the role of anticoronaviral agent. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6S,7S,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 6 and 22 (the (6alpha)-stereoisomer). It has been isolated from the fungi Aschersonia and Hypocrella. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.
The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=N1)N)N</smiles> is a 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ribitol phosphate. It is a conjugate acid of a 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).
The molecule <smiles>[K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O</smiles> is A hydrate that is the trihydrate form of dipotassium bis[mu-tartrato(4-)]diantimonate(2-). It has the role of schistosomicide drug. It is also related to or classified as hydrate, antimony coordination entity.
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-[[(3S,9R,10R)-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>O=C(OCC(=O)OCC)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+](=O)[O-]</smiles> is the ethyl ester of fluoroglycofen. It is a herbicide used for the control of broad-leaf weeds and grasses. The herbicide acts by inhibiting the enzyme protoporphyrinogen oxidase, leading to the damage of cell membranes. It has the role of herbicide. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. Its functional parent is fluoroglycofen. It is also related to or classified as ethyl ester . It is also related to or classified as aromatic ether, C-nitro compound, benzoate ester, monochlorobenzenes, (trifluoromethyl)benzenes.
The molecule <smiles>C1=C(C(C=CN1C[C@@H](C(O)=O)N)=O)O</smiles> is an L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 (the 2S-stereoisomer). It a non-protein plant amino acid isolated from Mimosa pudica. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of plant metabolite. Its functional parent is propionic acid. It is a conjugate acid of L-mimosine(1-). It is also related to or classified as 4-pyridones, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O</smiles> is a phosphate salt obtained by reaction ruxolitinib with one equivalent of phosphoric acid. Used for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It contains a ruxolitinib.
The molecule <smiles>C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C</smiles> is a p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. It is an enantiomer of a (-)-menthol.
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is NMN(-). It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as nicotinamide mononucleotide.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of tolmetin. Used in the form of its dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a tolmetin(1-).
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)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3R,9S,10R)-12-[(2R)-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]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+](C)(C)C[C@@H](O)CC(O)=O</smiles> is A carnitinium that is the conjugate acid of (S)-carnitine. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of (S)-carnitine. It is also related to or classified as carnitinium .
The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F</smiles> is a member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug and a teratogenic agent. It is a member of benzimidazoles, a carbamate ester, an organofluorine compound and an aromatic ketone.
The molecule <smiles>COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O</smiles> is the (S)-enantiomer of N-methylcoclaurine. It has the role of mouse metabolite. It is also related to or classified as N-methylcoclaurine.
The molecule <smiles>CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(C)(C)O</smiles> is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-4 and C-5. It has a role as a volatile oil component.
The molecule <smiles>N=1C=NC(=C2C=C(OC)C(OC)=CC12)N3CCN(CC=4C=CC=CC4)CC3</smiles> is 4-(4-benzylpiperazin-1-yl)-6,7-dimethoxyquinazoline. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@@H]1O)CO)O)C2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding D-galactopyranoside. The stereochemistry at the anomeric position in each of the galactopyranose rings is not stated. It is also related to or classified as partially-defined glycan, acetamides, amino disaccharide, galactosamine oligosaccharide.
The molecule <smiles>O=C(O)/C=C\C=C\CC(O)/C=C/C=C\CC(O)CC(O)/C=C/C=C/CCCC(O)C</smiles> is Isomacrolactinic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is tetracosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a tetracosane.
The molecule <smiles>CC1=NNC(=O)NC1=O</smiles> is a nucleobase analogue that is thymine in which the CH group at position 6 is replaced by nitrogen. It has a role as a Mycoplasma genitalium metabolite and an EC 2.6.1.40 [(R)-3-amino-2-methylpropionate--pyruvate transaminase] inhibitor. It is a cyclic ketone, a member of 1,2,4-triazines and a nucleobase analogue.
The molecule <smiles>[H]C12C(=CCC(C=C)(C)C1)C3(C)CCCC(C(=O)O)(C)C3([H])CC2</smiles> is (-)-acanthoic acid. It has the role of anti-inflammatory agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CO)CO</smiles> is a monoacylglycerol 16:1 in which the acyl group specified at position 2 is 9Z)-hexadecenoyl. It derives from a palmitoleic acid.