mingxuzhang/ChEBI-Augmented huggingface dataset:
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)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3R,9S,10R)-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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O</smiles> is the 1-phospho derivative of alpha-D-ribose. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-ribose. It is a conjugate acid of an alpha-D-ribose 1-phosphate(2-).
The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(O)=O</smiles> is A tetracyclic triterpenoid that is lanost-8-en-21-oic acid substituted by a methylidene group at position 24 and an oxo group at position 3. It has been isolated from Poria cocos. It has the role of fungal metabolite. It is also related to or classified as monocarboxylic acid, tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1</smiles> is A trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-allergic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It is also related to or classified as dimethoxyflavone, trihydroxyflavone.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5NC(=O)C)CO)[C@H]4O)CO</smiles> is an amino pentasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl and D-glucopyranose residues joined in sequence by (1->3), (1->3), (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc. It is also related to or classified as acetamides, amino pentasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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</smiles> is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of montanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an octacosanoyl-CoA.
The molecule <smiles>NC(=O)C1=C(N)[C@@H](O)[C@H](O)[C@@H](Nc2cc(ccc2O)-c2nc3c(O)cccc3c(=O)[nH]2)C1=O</smiles> is Farinamycin. It has the role of metabolite. It is also related to or classified as quinazolines.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=C(C(=C3C2=O)CC=C(C)C)OC)OC)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, methoxy groups at positions 5 and 7 and two isoprenyl groups at positions 2 and 8 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an aromatic ether and a member of xanthones.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, linoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from an oleic acid and a linoleic acid.
The molecule <smiles>B(O)(O)O</smiles> is a member of boric acids. It has a role as an astringent. It is a conjugate acid of a dihydrogenborate.
The molecule <smiles>CC(C)(O)[C@@H]1Oc2cc(O)c3c(oc4c(O)cccc4c3=O)c2[C@H]1Oc1ccc2c(oc3c4C=CC(C)(C)Oc4cc(O)c3c2=O)c1O</smiles> is A member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has the role of plant metabolite. It is also related to or classified as polyphenol, pyranoxanthones.
The molecule <smiles>COC1=C(C=CC(=C1)C(C(CO)O)O)O</smiles> is a compound made up of a guaiacyl core with an alpha-glyceryl substituent para to the aromatic hydroxy group. It is an aromatic alcohol, a tetrol and a member of guaiacols. It derives from a glycerol.
The molecule <smiles>Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O</smiles> is Malabaricone C. It has the role of metabolite. It is also related to or classified as butanone.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C</smiles> is a piperidine alkaloid that is decahydronaphtho[2,3-c]furan-1(3H)-one substituted by a methyl group at position 3 and a 2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl group at position 4. It has been isolated from the bark of Australian magnolias. It has a role as a muscarinic antagonist. It is a piperidine alkaloid, a gamma-lactone and an organic heterotricyclic compound.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@@H](C1=CC=CC=C1)N</smiles> is a dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-alanine derivative.
The molecule <smiles>CC(C)(O)[C@@H]1Oc2cc(O)c3c(oc4c(O)c(O)ccc4c3=O)c2[C@H]1Oc1ccc2c(oc3c4C=CC(C)(C)Oc4cc(O)c3c2=O)c1O</smiles> is A member of the class of  pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, pyranoxanthones.
The molecule <smiles>CCCCCCCCCCCCCC(C)C(C(=O)O)O</smiles> is a branched, alpha-hydroxy fatty acid comprising a C16 chain carrying a methyl branch at position 3. It is a long-chain fatty acid, a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a hexadecanoic acid.
The molecule <smiles>[H][C@@]12CC[C@H](C)c3c(O)c(O)c(C)c([C@@H](C[C@@H]1C)C=C(C)C)c23</smiles> is Pseudopterosin G-J aglycone. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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>CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)[O-])N)C</smiles> is an L-alpha-amino-acid anion that is the conjugate base formed when discadenine (a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position) is deprotonated. It is a conjugate base of a discadenine.
The molecule <smiles>CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid.
The molecule <smiles>[H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@@H](CC2=C)OC(=O)Cc1ccc(O)cc1</smiles> is A sesquiterpene lactone isolated from  Ixeris chinensis and has been shown to exhibit cytotoxic activity against human PC-3 tumor cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is 4-hydroxyphenylacetic acid. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol .  It is also related to or classified as carboxylic ester . It is also related to or classified as sesquiterpene lactone.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage. It has a role as an epitope and an antigen. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>Oc1cc2OC(O)(Cc3ccc(O)c(O)c3)C(=O)c2c(O)c1</smiles> is A  hydroxyaurone that is aurone substituted by hydroxy groups at positions 2, 4, 6, 3' and 4' respectively. It has been isolated from Alphitonia excelsa. It has the role of plant metabolite. Its functional parent is aurone. It is also related to or classified as hydroxyaurone.
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)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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>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)S(=O)(=O)C</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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>C1=CC(=CC(=C1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C@H](C(O2)O)O)O</smiles> is an analogue of futalosine lacking the hypoxanthine moiety. It derives from a futalosine. It is a conjugate acid of a dehypoxanthine futalosinate.
The molecule <smiles>[H][C@]12CCc3ccc(O)c(c3)-c3cc(CC[C@@H](C[C@@]4([H])CCC[C@]([H])(C1)N4CO2)OC(C)=O)ccc3OC</smiles> is A piperidine alkaloid that is lythranidine with the hydroxy group C-10 esterified into an acetate and a methylene bridge formed between the hydroxy at C-9 and the piperidine nitrogen. Its functional parent is lythranidine. It is also related to or classified as piperidine alkaloid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-chloro-N-[(4S,7R,8S)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCN(CC5)CCO)N(C)C)O</smiles> is tetracycline in which a hydrogen attached to the amide nitrogen is substituted by a 4-[(2-hydroxyethyl)piperazin-1-yl]methyl group. It has a role as an antimicrobial agent. It is a member of tetracyclines, a N-alkylpiperazine and a tertiary alpha-hydroxy ketone. It is a conjugate base of a pipacycline(1+).
The molecule <smiles>C[C@@H]([C@@H]1O[C@@H]1C1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane terpenoid isolated from Dysoxylum lenticellatum. It has the role of plant metabolite. It is also related to or classified as epoxide . It is also related to or classified as cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>CCOC1=CC(=CC(=C1OC(=O)C)[N+](=O)[O-])C=C2C(=O)SC(=N2)SCC=C</smiles> is acetic acid [2-ethoxy-6-nitro-4-[[5-oxo-2-(prop-2-enylthio)-4-thiazolylidene]methyl]phenyl] ester. It is also related to or classified as aromatic ether, C-nitro compound.
The molecule <smiles>C1=CC(=CC=C1C(CC(=O)O)CN)Cl</smiles> is a monocarboxylic acid that is butanoic acid substituted by an amino group at position 4 and a 4-chlorophenyl group at position 3. It acts as a central nervous system depressant, GABA agonist and muscle relaxant. It has a role as a muscle relaxant, a central nervous system depressant and a GABA agonist. It is a monocarboxylic acid, a primary amino compound, a member of monochlorobenzenes and a gamma-amino acid.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]1CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is an aminotetrasaccharide consisting of three molecules of 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds in which the non-terminal group has been glycosylated at the 6-hydroxy group by fourth 2-acetamido-2-deoxy-beta-D-glucopyranose moiety. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1</smiles> is A 2',3,4,4',6'-pentahydroxychalcone with a trans configuration. Its functional parent is trans-chalcone. It is also related to or classified as 2',3,4,4',6'-pentahydroxychalcone . It is also related to or classified as polyphenol.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino heptasaccharide consisting of a linear chain of an alpha-D-mannose residue, a beta-D-mannose residue and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->2) alpha-D-mannose and beta-D-xylose residues respectively, while the N-acetyl-beta-D-glucosamine residue at the reducing end also carries an alpha-L-fucose residue via a (1->3) linkage. It forms the heptasaccharide portion of the N-glycan phytohemaglutinin (PHA). It has a role as a carbohydrate allergen. It is an amino heptasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C</smiles> is 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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>CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycolipid, an alpha-L-rhamnosyl-alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has the role of nonionic surfactant. It is a conjugate acid of 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as glycolipid .
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NCCC(=O)CCCCC(=O)N[C@@H](CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a ganglioside derivative derived from two GM1 skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from a ganglioside GM1.
The molecule <smiles>CC(C)NC[C@H](O)c1ccc(O)c(O)c1</smiles> is an optically active phenylethanolamine compound having an isopropyl substituent attached to the nitrogen atom. It has the role of beta-adrenergic agonist. It has the role of sympathomimetic agent.  It is also related to or classified as catecholamine . It is also related to or classified as phenylethanolamines.
The molecule <smiles>C(C(CO)OP(=O)([O-])[O-])O.O.O.O.O.[Na+].[Na+]</smiles> is a hydrate that is the tetrahydrate form of sodium glycerol 2-phosphate. It contains a sodium glycerol 2-phosphate.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a chenodeoxycholate.
The molecule <smiles>O[C@H]1C=CC=C([C@@H]1O)C(O)=O</smiles> is the (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate. It is also related to or classified as 2,3-dihydroxy-2,3-dihydrobenzoic acid .
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)[NH2+]CC2=CN=CN2)C3=CC=CC4=CC=CC=C43.C(=O)(C(F)(F)F)[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of GGTI-2133 free base and trifluoroacetic acid. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It contains a trifluoroacetate and a GGTI-2133 free base(1+).
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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>CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@](C)(CCC(O)=O)[C@@H](CC3)C(C)=C)C(O)=O</smiles> is A tricyclic triterpenoid isolated from Poria cocos. It has the role of fungal metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as dicarboxylic acid, tricyclic triterpenoid.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A nucleotide conjugate consisting of CDP joined at the 1L-position of myo-inositol via a diphosphate linkage. Its functional parent is CDP. Its functional parent is myo-inositol. It is a conjugate acid of CDP-1L-myo-inositol(2-). It is also related to or classified as nucleotide conjugate.
The molecule <smiles>C(/C=C\\CC(=O)[O-])C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (4Z)-2-oxohept-4-enedioic acid; major species at pH 7.3. It is a conjugate base of a (4Z)-2-oxohept-4-enedioic acid. It is a tautomer of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate.
The molecule <smiles>CC[C@H](C)C(=O)C/C=C\\CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-3 (XIII''). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and a distal oxo group in the meromycolic chain.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->2)-D-Glcp in which the carbon bearing the anomeric hyoxy group has alpha configuration. Its functional parent is alpha-D-glucose. Its functional parent is beta-D-galactose. It is also related to or classified as beta-D-Galp-(1->2)-D-Glcp .
The molecule <smiles>CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1</smiles> is montelukast. It has the role of anti-arrhythmia drug. It has the role of leukotriene antagonist. It has the role of anti-asthmatic drug. It is a conjugate acid of montelukast(1-). It is also related to or classified as aliphatic sulfide, monocarboxylic acid, quinolines.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid with the hydroxy group of ethanol. It has a role as an anticholesteremic drug, a marine metabolite, an antipsychotic agent, an antidepressant and a prodrug. It is a long-chain fatty acid ethyl ester and a polyunsaturated fatty ester. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
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)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9R,10S)-9-[[cyclopropylmethyl(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]-3-(4-fluorophenyl)urea. 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)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.