mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>CC(=C)[C@H]1CCC(=CC1)CO</smiles> is a perillyl alcohol in which the chiral centre has S configuration. It is an enantiomer of a (R)-(+)-perillyl alcohol.
The molecule <smiles>C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N3C=CN=C3)[O-]</smiles> is a member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a member of benzotriazines, a N-oxide, an organochlorine compound, a member of imidazoles and an imidazole fungicide.
The molecule <smiles>COC(=O)CCCN</smiles> is A methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol. Its functional parent is gamma-aminobutyric acid. It is also related to or classified as methyl ester . It is also related to or classified as amino-acid ester, primary amino compound.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)CO)CO)N</smiles> is a nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. It has a role as a bacterial metabolite, an antibacterial agent and an anti-HIV agent. It is a member of oxetanes, a nucleoside analogue, a primary alcohol and a diol. It derives from an adenine.
The molecule <smiles>CNCCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O</smiles> is a tryptamine alkaloid that is N-methyltryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a hallucinogen and a fungal metabolite. It is an organic phosphate, a tryptamine alkaloid and a secondary amino compound. It derives from a tryptamine. It is a conjugate acid of a baeocystin(1-).
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).
The molecule <smiles>CCCCCCCCCCCCOS(O)(=O)=O</smiles> is dodecyl hydrogen sulfate. It is a conjugate acid of dodecyl sulfate. It is also related to or classified as alkyl sulfate.
The molecule <smiles>O1C(OC=2C=3OC=CC3C=C4C2OC(=O)C=C4)C(O)C(O)C(O)C1</smiles> is Xanthotoxol arabinoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
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)CNC</smiles> is N-[(3R,9R,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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC2=CC=CC=C2OC1C3=CC=CC=C3</smiles> is the simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2.
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(O)=O)C(=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> is A pyridine nucleotide having 3,5-dicarboxypyridine as the nucleobase. Its functional parent is nicotinic acid D-ribonucleotide. It is a conjugate acid of pyridinium-3,5-biscarboxylate mononucleotide(3-). It is also related to or classified as nucleoside 5'-monophosphate . It is also related to or classified as pyridine nucleotide.
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-[(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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C</smiles> is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3' with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.
The molecule <smiles>[O-]C(=O)[C@H](CCS(=N)(=O)C)[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-methionine sulfoximine; major miscrospecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as glycoside . It is also related to or classified as carboxylic acid anion . It is also related to or classified as triterpenoid .
The molecule <smiles>O=C1C(C#CC(=C)CC/C=C(/C(=O)O)\C)=C[C@@H](OC(=O)C)[C@@H]([C@H]1OC(=O)/C(=C/CCC(C#CC=2C(=O)[C@H]3O[C@H]3[C@@H](C2)OC(=O)C)=C)/C)O</smiles> is Tricholomenyn C. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)CO)OCCCCCN)NC(C)=O</smiles> is A linear trisaccharide derivative consisting of N-acetyl-alpha-D-glucosamine, alpha-L-rhamnose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2) and (1->4) with the N-acetylgalactosamine residue linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>CC(C/[N+](=N/C(C(O)=O)=C)/[O-])C</smiles> is an azoxy compound that is acrylic acid in which the olefinic hydrogen at position 2 has been replaced by an isobutyl-ONN-azoxy group. It has the role of antimicrobial agent. It has the role of bacterial metabolite. Its functional parent is acrylic acid. It is also related to or classified as azoxy compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C</smiles> is an aporphine alkaloid that is (S)-corytuberine in which the nitrogen has been quaternised by an additional methyl group. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-corytuberine.
The molecule <smiles>O=C(C1=C(C(CC1)(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O)=O)C</smiles> is DACP analog of retinoic acid. It is also related to or classified as retinoid .
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC([O-])=O</smiles> is the conjugate base of testolic acid; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a C21-steroid that is 5beta-pregnane with oxo groups at positions 3 and 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-pregnane.
The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2O)C3=CC(O)=C(O)C=C3</smiles> is 8-Methoxyeriodictyol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is 2-deoxystreptamine 4-phosphate. Its functional parent is streptamine. It is also related to or classified as scyllo-inositol phosphate.
The molecule <smiles>CCOC(C)=O</smiles> is the acetate ester formed between acetic acid and ethanol. It has the role of metabolite. It has the role of polar aprotic solvent. It has the role of Saccharomyces cerevisiae metabolite. It has the role of EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor.  It is also related to or classified as ethyl ester . It is also related to or classified as acetate ester . It is also related to or classified as volatile organic compound.
The molecule <smiles>COC1=CC=CC=C1[N+](=O)[O-]</smiles> is a member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has a role as a carcinogenic agent.
The molecule <smiles>[Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin chloride that has pelargonidin as the cationic counterpart. It has the role of plant metabolite. It has the role of phytoestrogen. It is also related to or classified as anthocyanidin chloride .
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)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3S,9S,10S)-16-(dimethylamino)-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-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>CC(=O)C1=C(C2=C(SN=C2S1)SCCN3CCCC3)N</smiles> is 1-[4-amino-3-[2-(1-pyrrolidinyl)ethylthio]-5-thieno[2,3-c]isothiazolyl]ethanone. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O=C(COC(=O)C)CCCOC(=O)C</smiles> is Catathelasmol C. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is A branched trisaccharide derivative consisting of a disaccharide unit of beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)O)O)O)O)O)O)O)O)O</smiles> is A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit. It is also related to or classified as beta-D-glucan .
The molecule <smiles>CC(C(=O)N(C)C1=CC=CC=C1F)OC2=CC=C(C=C2)OC3=NC4=C(O3)C=C(C=C4)Cl</smiles> is a member of the class of 1,3-benzoxazoles that is 6-chloro-1,3-benzoxazol-2-ol in which the hydrogen of the hydroxy group at position 2 is substituted by a 4-({1-[(2-fluorophenyl)(methyl)amino]-1-oxopropan-2-yl}oxy)phenyl group. It is a member of 1,3-benzoxazoles, an organochlorine compound, an aromatic ether, a member of monofluorobenzenes and a tertiary carboxamide.
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</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)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-(trifluoromethyl)phenyl]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](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([C@H](C[C@H]6[C@H]5[C@@H](C[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allocholic acid. It derives from an allocholic acid. It is a conjugate acid of an allocholoyl-CoA(4-).
The molecule <smiles>CC1=N[C@@H](CCN1)C(O)=O</smiles> is A carboxamidine heterocycle obtained by formal condensation of (2S)-2,4-diaminobutanoic acid with acetic acid. It has the role of osmolyte. It is a conjugate acid of ectoinate.  It is also related to or classified as carboxamidine . It is also related to or classified as 1,4,5,6-tetrahydropyrimidines . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>OC(=O)COc1ccc(Cl)c(Cl)c1</smiles> is A chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines. It has the role of phenoxy herbicide. It is also related to or classified as chlorophenoxyacetic acid.
The molecule <smiles>O=C(C(CC1=C(OC)C(=C(O)C=C1CC)C)C)CC(O)CC</smiles> is Maristachone C. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[Cl-].[N+](CCCl)(C)(C)C</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 the role of agrochemical. It has the role of plant growth retardant. It is also related to or classified as quaternary ammonium salt, organic chloride salt.
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(O2)O)O)O)O)O)O)O</smiles> is a glycosylxylose consisting of a beta-D-glucopyranose residue and a D-xylopyranose residue joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a D-xylofuranose.
The molecule <smiles>[NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[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)C)O)O)O)O)O</smiles> is A branched tetrasaccharide derivative consisting of a linear trisaccharide unit of beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)OCCN)O)O)O)O)O)O)O)O</smiles> is A glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. Its functional parent is beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc. It is also related to or classified as glycoside . It is also related to or classified as oligosaccharide derivative.
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)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 3-(p-tert-butylphenyl)-2-methylpropyl group.
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)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC(C(=O)O)N</smiles> is an alpha-amino acid that is caproic acid substituted by an amino group at position 2. It derives from a hexanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(=O)O</smiles> is a long-chain fatty acid that is icosanoic acid in which the hydrogens at the beta-position are replaced by an oxo group. It is a 3-oxo monocarboxylic acid and a long-chain fatty acid. It derives from an icosanoic acid.
The molecule <smiles>CC(C)[C@H](Br)C(=O)NC(N)=O</smiles> is A 2-bromo-N-carbamoyl-3-methylbutanamide that has S configuration. It is also related to or classified as 2-bromo-N-carbamoyl-3-methylbutanamide .
The molecule <smiles>OC1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C#N)CC1</smiles> is A member of the class of  phenothiazines that is 10H-phenothiazine substituted by a 3-(4-hydroxypiperidin-1-yl)propyl group at the nitrogen atom and a carbonitrile group at position 2. Periciazine is a first generation antipsychotic. It has the role of sedative. It has the role of adrenergic antagonist. It has the role of first generation antipsychotic. It is also related to or classified as nitrile . It is also related to or classified as phenothiazines, hydroxypiperidine.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2C)C4=CC=C(OC)C=C4)C)CO[C@@H]5OCC(O)([C@@H]5O)CO</smiles> is Matteucinol 7-O-beta-D-apiofuranosyl(1->6)-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C2=C(C=C(C3=C(O)C(CC=C(C)C)=C(O)C=C3)C1=O)C=CC(O)=C2CC=C(C)C</smiles> is Licocoumarin A. It is also related to or classified as organic hydroxy compound, isoflavonoid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)C</smiles> is A hydroxy seco-steroid that is calciol which carries hydroxy groups at positions 1S and 24R. It is a vitamin D3 analog which is used for the treatment of psoriasis vulgaris in adults, especially on the scalp. It has the role of vitamin D receptor agonist. It has the role of antineoplastic agent. It has the role of antipsoriatic. Its functional parent is calciol. It is also related to or classified as secondary alcohol . It is also related to or classified as seco-cholestane, D3 vitamins, hydroxy seco-steroid.
The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCC(CC)O</smiles> is A leukotriene anion that is the conjugate base of 18-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as leukotriene anion.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O</smiles> is a cardenolide glycoside in which the parent structure gitoxigenin is glycosylated at the 3beta-hydroxy group by beta-D-digitalose. It derives from a gitoxigenin.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)COP(O)(=O)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A disaccharide phosphate consisting of an alpha-D-mannopyranose residue and an alpha-D-mannose 6-phosphate residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-mannose 6-phosphate. Its functional parent is alpha-D-Manp-(1->2)-alpha-D-Manp. It is also related to or classified as disaccharide phosphate.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)C)OCCCCCN)O</smiles> is A linear trisaccharide derivative consisting of beta-D-galactose, alpha-D-galactose and beta-L-rhamnose residues linked sequentially (1->2) and (1->3) with the rhamnose residue linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C#N</smiles> is A one-carbon compound consisting of a methine group triple bonded to a nitrogen atom. It has the role of poison. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of cyanide. It is also related to or classified as hydracid . It is also related to or classified as one-carbon compound.
The molecule <smiles>O=C1O[C@@H](C[C@H]2[C@]1([C@@H]3[C@@H](CCCC3)C=C2C)C)CC</smiles> is PI-200. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC</smiles> is (3S,9R,10R)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C(=O)[O-]</smiles> is an amidobenzoate that is the conjugate base of 4-acetamidobenzoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-acetamidobenzoic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O)CO)CO)O)CO)O)O)O</smiles> is a branched pentasaccharide comprising a linear chain of alpha-L-fucosyl, beta-D-glucosaminyl, beta-D-galactosyl and alpha-D-glucose residues linked sequentially (1->4), (1->3) and (1->4), to the glucosaminyl residue of which is also linked (1->3) an alpha-D-galactosyl residue.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CNC</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NC(C1=CC=C(C=C1C)C)C2=CC=CC=C2)CC3=CC=C(C=C3)OCC4=C(ON=C4C)C</smiles> is tMP920 is a highly potent and selective RORgt antagonist. TMP920 inhibits RORgt binding to the SRC1 peptide. It is also related to or classified as organic molecular entity.