mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is tetracosanoic acid (lignoceric acid) substituted by a methyl group at position 22. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O</smiles> is A CDP-sugar having 3,6-dideoxy-D-glucose as the sugar component. Its functional parent is CDP-D-glucose. It is a conjugate acid of CDP-3,6-dideoxy-D-glucose(2-). It is also related to or classified as CDP-sugar .
The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O)SC[C@@H](C(=O)O)N)O</smiles> is a leukotriene that is the 14R-(S-cysteinyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[NH3+])O)O</smiles> is an organic cation obtained by protonation of the amino group of alpha-D-kanosamine. It is an organic cation and a primary ammonium ion. It is a conjugate acid of an alpha-D-kanosamine.
The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)O)\\C)\\C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which two of the terminal methyl groups have been oxidised to carboxy groups. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid, an alpha,omega-dicarboxylic acid and an olefinic compound. It is a conjugate acid of a 4,4'-diapolycopenedioate. It derives from a hydride of a 4,4'-diapolycopene.
The molecule <smiles>[Na+].[Na+].[O-]S(=O)S([O-])=O</smiles> is an inorganic sodium salt that is the disodium salt of dithionous acid. It has the role of bleaching agent. It has the role of reducing agent. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>C(CCCCC)(=O)C1=C(C(=C(C=C1O)O)Cl)O</smiles> is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by a chloro and hexanoyl groups. It is an intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1) which is a major inducer of stalk cell differentiation. It has the role of eukaryotic metabolite. It is a conjugate acid of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-). It is also related to or classified as benzenetriol, aromatic ketone, monochlorobenzenes.
The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCC(=O)O)O</smiles> is a monocarboxylic acid that is heptadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a monocarboxylic acid and a member of phenols. It is a conjugate acid of a 17-(4-hydroxyphenyl)heptadecanoate.
The molecule <smiles>COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\\C5=CC=C(C=C5)O)O)O)O)O)O</smiles> is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a cis-4-coumaric acid and a petunidin.
The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)O)N)OC)SC2)C(=O)O</smiles> is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido side-groups located respectively at positions 3 and 7beta of the cephem nucleus. A broad-spectrum bactericide, it is especially effective against Gram-negative and anaerobic bacteria. It is a cephamycin and a member of tetrazoles.
The molecule <smiles>OC(=O)\C=C\C(O)=O</smiles> is A butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle. It has the role of geroprotector. It has the role of food acidity regulator. It has the role of fundamental metabolite. It is a conjugate acid of fumarate(1-). It is also related to or classified as butenedioic acid .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(OC)=O</smiles> is A methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucuronic acid. It is also related to or classified as methyl D-glucopyranuronate .
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)C4=CC=CC=C4N)O</smiles> is an acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of an anthraniloyl-CoA.
The molecule <smiles>CC(O)=O.NC(CO)(CO)CO</smiles> is an acetate salt resulting from the reaction of equimolar amounts of tris and acetic acid. It has the role of buffer. It is also related to or classified as acetate salt.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4S,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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([C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O)O</smiles> is the D-enantiomer of altronic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-altronate.
The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCC</smiles> is N-palmitoyl-3-ketodihydrosphingosine. Its functional parent is 3-dehydrosphinganinium(1+). Its functional parent is hexadecanoate. It is also related to or classified as N-acyl-3-ketodihydrosphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadedcasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=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 an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-9-octadecenoic acid. It is a conjugate acid of a trans-9-octadecenoyl-CoA(4-).
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=NC=C4</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)c1ccc(Cl)c(Cl)c1</smiles> is A chlorobenzoic acid carrying chloro substituents at positions 3 and 4. It is a conjugate acid of 3,4-dichlorobenzoate. It is also related to or classified as chlorobenzoic acid.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co]</smiles> is a complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12. It has a role as a vitamin. It is an alkylcob(III)alamin and a member of cob(III)alamins.
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O</smiles> is a 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an guanosine ribonucleotide; major species at pH 7.3.
The molecule <smiles>OC(=O)C\C=C/C(O)=O</smiles> is the (Z)-stereoisomer of glutaconic acid. It is also related to or classified as glutaconic acid .
The molecule <smiles>C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O</smiles> is a beta-D-glucosiduronic acid that is the 7-O-glucuronide of (2R)-eriodictyol. Isolated from the flowers of Chrysanthemum indicum, it exhibits inhibitory activity for rat lens aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucosiduronic acid and a 3'-hydroxyflavonoid.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](C(=O)[O-])O</smiles> is the S-enantiomer of 2-hydroxypalmitate. It is a conjugate base of a (S)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (R)-2-hydroxyhexadecanoate.
The molecule <smiles>CC1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CO</smiles> is Pleuromutilin. It is also related to or classified as carboxylic ester . It is also related to or classified as carbotricyclic compound, cyclic ketone.
The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)CC(CC/C=C\CCCCCCCCC)=O</smiles> is 3-oxo-(6Z)-hexadecenoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO</smiles> is an N-substituted pyrraline formed via Maillard reaction of L-lysine with glucose. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a N-substituted pyrraline.
The molecule <smiles>C[C@@]1(CC=C2[C@H]1C[C@H]3[C@H](C[C@@]2(C)O)OC(=O)C3=C)O</smiles> is a guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a guaiane sesquiterpenoid, a gamma-lactone, an organic heterotricyclic compound and a tertiary alcohol.
The molecule <smiles>C[C@@H]1CC[C@H]2[C@H]1[C@](C3=CC(O[C@@]3([C@@H]2C)O)(C)C)(C(=O)[C@@H](C)CC[C@@H]4C(=CC(=O)O4)C)O</smiles> is a natural product found in Leucosceptrum canum. It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sesterterpenoid, an organic heterotricyclic compound, a terpene ketone, a terpene lactone, a butenolide, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-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[N+](C)(C)C[C@@H](CC(=O)N)O</smiles> is a carnitinamide and an amino acid amide. It derives from a (R)-carnitine. It is an enantiomer of a (S)-carnitinamide.
The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation comprising cyanidin(1+) having a beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranosyl residue attached at the 3-position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine.
The molecule <smiles>C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O</smiles> is a monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an anti-ulcer drug and a gastrointestinal drug. It is a conjugate acid of a balsalazide(2-).
The molecule <smiles>C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=C(C=C3)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)(CO)O</smiles> is a phenylethanoid that is the 4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranosyl derivative of 4-(2-hydroxyethyl)phenol. Isolated from Lepisorus contortus, it exhibits inhibitory activities against aromatase and NF-kappaB. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is an alkyl caffeate ester, a beta-D-glucoside and a phenylethanoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is an amino disaccharide comprised of 2-acetamido-beta-D-glucopyranose linked (1->4) to beta-D-mannopyranose. It is an amino disaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule <smiles>S(OC(C=1C(OC)=C(CC=C(C)C)C(O)=CC1O)C(O)=O)(O)(=O)=O</smiles> is 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)acetic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>NCCCCCCCCCCCCN</smiles> is an alkane-alpha,omega-diamine that is dodecane substituted by amino groups at positions 1 and 12. It is also related to or classified as alkane-alpha,omega-diamine.
The molecule <smiles>O[Mn](=O)(=O)[O-]</smiles> is a manganese oxoanion that consists of manganic acid where one of the two OH groups has been deprotonated. It is a manganese oxoanion and a monovalent inorganic anion. It is a conjugate base of a manganic acid. It is a conjugate acid of a manganate.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-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>C1=CC=C(C(=C1)CCC(=O)O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite and a plant metabolite. It is a member of phenols and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(2-hydroxyphenyl)propanoate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O</smiles> is a branched amino hexasaccharide compound consisting of the linear trisaccharide beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine in which the mannosyl residue has a beta-D-xylosyl residue attached at position 2 as well as two alpha-D-mannosyl residues at positions 3 and 6. It has a role as a carbohydrate allergen. It is an amino hexasaccharide, a glucosamine oligosaccharide and a high-mannose oligosaccharide.
The molecule <smiles>CCC/C=C/C=C/C=C/CCC1=CC=C(O1)OC(=O)O</smiles> is a carbonate ester resulting from the formal condensation of the hydroxy group of 5-(undeca-3,5,7-trien-1-yl)furan-2-ol with one of the hydroxy groups of carbonic acid. A metabolite of the endophytic fungus Emericellasp. XL029. The configuration of the double bonds of the undecatrienyl group is not stated. It has a role as an antifungal agent and a fungal metabolite. It derives from a 5-(undeca-3,5,7-trien-1-yl)furan-2-ol.
The molecule <smiles>CCCC/C=C\\CCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of myristoleic acid with ammonia. It derives from a myristoleic acid.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CCC(=O)C7)C)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxolithocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholan-24-oyl-CoA.
The molecule <smiles>COC(=O)C(CC#N)C1=CC=CC=C1</smiles> is a methyl ester that is methyl phenylacetate substituted at the alpha-position by a cyanomethyl group. It is a nitrile and a methyl ester. It derives from a phenylacetic acid.
The molecule <smiles>NCCc1c[nH]cn1</smiles> is A member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group. It has the role of neurotransmitter. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as imidazoles, aralkylamino compound.
The molecule <smiles>C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose.
The molecule <smiles>C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)(O)O</smiles> is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of an aldehydo-D-arabinose 5-phosphate(2-).
The molecule <smiles>O=C1C=C2C3=CC[C@H]4CC5=C([C@@]4([C@]3(CC[C@@]26O[C@@H]1C(O6)(C)C)C)C)NC=7C=CC=CC57</smiles> is Paspalinine-13-ene. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O.Cl.Cl.C[C@H]1CNCCc2ccc(Cl)cc12.C[C@H]1CNCCc2ccc(Cl)cc12</smiles> is A hydrate that is the hemihydrate form of lorcaserin hydrochloride. Used as an anti-obesity drug. It has the role of serotonergic agonist. It has the role of appetite depressant. It is also related to or classified as hydrate.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 6. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a beta-D-glucose and a trans-4-coumaric acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into their corresponding alpha-D-glucopyranosyl derivative.
The molecule <smiles>N1C=C(N=C1)CCNC(CCN)=O</smiles> is A beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the primary amino group of histamine. It has the role of antioxidant. It has the role of crustacean metabolite. Its functional parent is histamine.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as beta-alanine derivative, imidazoles.
The molecule <smiles>C[C@@H]1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)[C@]1(C)O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
The molecule <smiles>C([C@@H]([C@@H](CS(=O)(=O)O)O)O)C(=O)C(=O)O</smiles> is a carbohydrate sulfonate that is 3-deoxy-D-erythro-hex-2-ulosonic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid derivative and a carbohydrate sulfonate. It is a conjugate acid of a 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate(2-).
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]1C)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylfucose consisting of an alpha-D-galactopyranose residue and an alpha-L-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-galactose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycosylfucose.
The molecule <smiles>CCCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid. It is a long-chain fatty acid anion and a fatty acid anion 13:0. It is a conjugate base of a tridecanoic acid.
The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with formula C21H26N2O2. It is isolated from the flowering plant genus, Tabernaemontana. It has a role as an antileishmanial agent, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-coronaridine(1+).
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a 12-HPEPE anion that is the conjugate base of 12(S)-HpEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a 12-HPEPE(1-) and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 12(S)-HpEPE.
The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCC</smiles> is N-lauroyl-3-ketodihydrosphingosine. Its functional parent is dodecanoate. It is also related to or classified as N-acyl-3-ketodihydrosphingosine .
The molecule <smiles>C(CC(=O)[O-])C(=O)CC(=O)[O-]</smiles> is a dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid. It derives from an adipate(2-). It is a conjugate base of a 3-oxoadipic acid.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(CO)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy substituents at positions 2, 3, 19, 23 and 24 (the 2alpha,3beta stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a pentol. It derives from a hydride of an ursane.
The molecule <smiles>[Ar]</smiles> is argon(0). It has the role of neuroprotective agent. It has the role of food packaging gas. It is also related to or classified as monoatomic argon.
The molecule <smiles>[NH3+]CCC(=O)NCCC1=CNC=N1</smiles> is A primary ammonium ion obtained by protonation of the primary amino group of  carcinine; major species at pH 7.3. It is a conjugate acid of carcinine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C1(=CC1)C</smiles> is A member of the class of cyclopropenes that is cyclopropene in which the hydrogen at position 1 has been replaced by a methyl group. A gas at room temperture and pressure, it is a (synthetic) ethylene perception inhibitor and is used to prolong the life of cut and potted flowers, other ornamental plants, and fruit. It has the role of plant growth regulator. It has the role of agrochemical. It is also related to or classified as cycloalkene . It is also related to or classified as cyclopropenes.