mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> is A beta-D-glucosaminyl-(1->4)-D-glucosamine having beta-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-glucosaminyl-(1->4)-D-glucosamine .
The molecule <smiles>O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> is Gibberellin A70. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is 7,8-dihydroneopterin 3'-phosphate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is 7,8-dihydroneopterin. It is a conjugate acid of 7,8-dihydroneopterin 3'-phosphate(2-). It is also related to or classified as neopterins, pterin phosphate, dihydropterin.
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)CC3CCCCC3</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(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>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-glutamine. It derives from a L-glutamic acid and a L-glutamine.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an alpha-L-Fuc residue attached via an alpha-(1->6)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino nonasaccharide.
The molecule <smiles>C1(=CNC2=C1C=CC(=C2)Cl)C[C@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-D-tryptophan; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>S1C(=CC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)Cl</smiles> is A member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has the role of acaricide. It has the role of insecticide. It is also related to or classified as thiophenes, monochlorobenzenes.
The molecule <smiles>O=C1C(N[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)O)C)=CC(=O)C3=C1C=C4C(=O)C5(O)C6=C(O)C(=C(C)C=C6C[C@@H](C5(C(C4=C3O)=O)OC)O)C(=O)OC</smiles> is Sf2446a2. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)O</smiles> is an icosanoid anion that is the conjugate base of (18S)-resolvin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E1.
The molecule <smiles>O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)CO)C4=C(O)C=C(O)C=C4)C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C(=C(O)C=C5)CC=C(C)C</smiles> is 6-{6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>P(=O)([O-])(OC1=CC=CC=C1)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as aryl phosphate.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of tryptophanate. It has a role as an animal metabolite and a plant metabolite. It is a tryptophanate and a L-alpha-amino acid anion. It is a conjugate base of a L-tryptophan. It is an enantiomer of a D-tryptophanate.
The molecule <smiles>O1C([C@H](OC(=O)CC(O)=O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)C</smiles> is Larycitrin 3-(4''-malonylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a hydroxy group. A fungicide used to control a variety of infections including blight on potatoes, leaf spot on sugar beet and alternaria blight on carrots. It has the role of acaricide. It has the role of antifungal agrochemical. Its functional parent is triphenylstannane. It is also related to or classified as hydroxides, organotin compound.
The molecule <smiles>N[C@@H](CCCC(O)=O)C(O)=O</smiles> is the L-enantiomer of 2-aminoadipic acid. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is adipic acid. It is a conjugate acid of L-2-aminoadipate(2-). It is a conjugate acid of L-2-aminoadipate(1-). It is also related to or classified as 2-aminoadipic acid .
The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@@H](O[C@@H]5O[C@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@@H]6O)O)CO)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)N[C@@H](C(=O)O)C</smiles> is Pradimicin L. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. Its functional parent is pelargonidin. It is a conjugate acid of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine. It is also related to or classified as anthocyanin cation .
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-chloro-N-[(3R,9R,10S)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1([C@H]([C@H]2[C@@H](O1)OC3=C2C(=C(C=C3)C(=O)/C=C/C4=CC=CC=C4)O)O)C</smiles> is a member of the class of chalcones isolated from Tephrosia purpurea and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of phenols, a secondary alcohol, a cyclic ether and an organic heterotricyclic compound.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>ClC(Cl)C(=O)NC(C(C1=CC=C(NC(=O)C)C=C1)C=2C3=C(C=CC=C3)NC2)CO</smiles> is N-{1-[4-(acetylamino)phenyl]-3-hydroxy-1-(1H-indol-3-yl)propan-2-yl}-2,2-dichloroacetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>O([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)C)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)CCCCCN</smiles> is A linear tetrasaccharide derivative consisting of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose and beta-D-glucose residues linked sequentially (1->2), (1->3) and (1->4), with the glucose 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 tetrasaccharide derivative.
The molecule <smiles>C([C@H](NC(CC[C@H](N)C(=O)O)=O)C(O)=O)S[C@H](\C=C\C=C\C=C/C/C=C\CCCCC)[C@@H](O)CCCC(=O)O</smiles> is A leukotriene composed of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid having (5S)-hydroxy and (6R)-(L-gamma-glutamyl-L-cystein-S-yl) substituents. It has the role of human metabolite. Its functional parent is icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of leukotriene F4(2-). It is also related to or classified as organic sulfide . It is also related to or classified as leukotriene . It is also related to or classified as dipeptide .
The molecule <smiles>C1=C[C@H]([C@H](C(=C1)/C=C/C(=O)O)O)O</smiles> is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.
The molecule <smiles>[Sm]</smiles> is samarium atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranosyl derivative. Its functional parent is beta-D-galactose. Its functional parent is beta-D-mannose. It is also related to or classified as disaccharide .
The molecule <smiles>CCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising an octanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
The molecule <smiles>O=C1[C@@H]([C@@H](CC1)CC(O)=O)C/C=C\C(O)C</smiles> is Epi-4'-hydroxyjasmonic acid. Its functional parent is jasmonic acid. It is also related to or classified as Jasmonate derivatives.
The molecule <smiles>CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N</smiles> is a member of the class of phenazines carrying methyl, amino and dimethylamino substituents at positions 2, 3 and 7 respectively. The free base of neutral red, which acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It is a member of phenazines, a tertiary amino compound, a primary amino compound and an aromatic amine. It is a conjugate base of a neutral red(1+).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\\CCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 7Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>C1COCCN1S(=O)(=O)C2=NN=C(S2)NC(=O)C3=CC(=CC=C3)Br</smiles> is 3-bromo-N-[5-(4-morpholinylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl 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)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[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O</smiles> is A branched hexasaccharide derivative consisting of a linear pentasaccharide unit of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2), (1->3), (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 hexasaccharide derivative.
The molecule <smiles>ClC1=C(OC)C(Cl)=CC(=C1O)Cl</smiles> is 2,4,6-trichloro-3-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C([C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C([O-])=O)S[C@H](\C=C\C=C\C=C/C/C=C\CCCCC)[C@@H](O)CCCC(=O)[O-]</smiles> is A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene F4; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion, peptide anion, leukotriene anion.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-])NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(3-nitrophenyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear tetrasaccharide unit consisting of N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and (at the reducing end) N-acetyl-alpha-D-galactosamine residues linked in sequence (1->3), (1->3) and (1->6), to the beta-galactosyl residue is linked also (1->2) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate).
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A glycosylmannose that is D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactofuranosyl derivative. Its functional parent is D-mannopyranose. Its functional parent is beta-D-galactofuranose. It is also related to or classified as glycosylmannose.
The molecule <smiles>C12=CC=CC=C1C=C(C(O2)=O)C(=O)C</smiles> is A member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group. It is also related to or classified as coumarins.
The molecule <smiles>Sc1nc2ccccc2s1</smiles> is 1,3-Benzothiazole substituted at the 2-position with a sulfanyl group. It has the role of metabolite. It has the role of carcinogenic agent.  It is also related to or classified as aryl thiol . It is also related to or classified as benzothiazoles.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
The molecule <smiles>COc1cc(O)c2C(=O)O[C@H](C)Cc2c1</smiles> is an optically active form of 6-methoxymellein having (R)-configuration. Its functional parent is mellein. It is also related to or classified as 6-methoxymellein .
The molecule <smiles>[Rh]</smiles> is A cobalt group element atom of atomic number 45. It is also related to or classified as cobalt group element atom.
The molecule <smiles>O=C1/C(=C\NC=2C(=O)OC(C2)C)/C(/C=C/C=C/CCC)CC=C1</smiles> is Peniamidienone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[Al](O[Si](O[Si](O[Al]=O)=O)=O)=O.O.O</smiles> is an aluminosilicate soft white mineral named after the hill in China (Kao-ling) from which it was mined for centuries. In its natural state kaolin is a white, soft powder consisting principally of the mineral kaolinite, and varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. It is used in the manufacture of china and porcelain and also widely used in the production of paper, rubber, paint, drying agents, and many other products. It has the role of antidiarrhoeal drug. It has the role of excipient. It is also related to or classified as aluminosilicate mineral, mixture.
The molecule <smiles>OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O</smiles> is the D-stereoisomer of  sorbofuranose. It is also related to or classified as D-sorbose . It is also related to or classified as sorbofuranose.
The molecule <smiles>CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\\CC3=CC=CS3)/C(=O)O</smiles> is a member of the class of imidazoles and thiophenes that is an angiotensin II receptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, a xenobiotic and an environmental contaminant. It is a dicarboxylic acid, a member of imidazoles and a member of thiophenes.
The molecule <smiles>CCCCCCCCCCCC=O</smiles> is A long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has the role of plant metabolite. It is also related to or classified as medium-chain fatty aldehyde . It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as 2,3-saturated fatty aldehyde .
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(OC1)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O</smiles> is A glycosylxylose consisting of beta-D-glucopyranuronic acid and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucuronic acid. Its functional parent is D-xylopyranose. It is also related to or classified as monocarboxylic acid, glycosylxylose.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine where the 1-O-acyl group is specified as palmitoyl and the linoleoyl group has (14)C labels at the C-1 position. It has a role as an epitope. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine and a (14)C-modified compound.
The molecule <smiles>[H][Te-][H]</smiles> is dihydridotellurate(.1-). It is also related to or classified as tellurium hydride, inorganic radical anion.
The molecule <smiles>FC(F)(F)C(OC)(O)CC(OC)=O</smiles> is Methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC(OC)=C(O)C=C4</smiles> is Musanolone D. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of an alpha-D-mannopyranose residue and a D-mannopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is D-mannose. It is also related to or classified as glycosylmannose.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H](O)[C@H]1O)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylfucose that is alpha-L-fucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative. Its functional parent is beta-D-glucose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycosylfucose.
The molecule <smiles>O1CCOC2=C1C=CC(=C2)C=O</smiles> is A  heteroarenecarbaldehyde in which a formyl group is located at position 6 of 2,3-dihydro-1,4-benzodioxine. It is also related to or classified as heteroarenecarbaldehyde, benzodioxine.
The molecule <smiles>CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.Cl.Cl</smiles> is a hydrochloride obtained by combining daclatasvir with two molar equivalents of hydrochloric acid. It is a potent inhibitor of nonstructural protein 5A and is used for treatment of hepatitis C. It has a role as an antiviral drug and a nonstructural protein 5A inhibitor. It contains a daclatasvir(2+).
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)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[OH-].[OH-].[OH-].[OH-].O=[Si]([O-])O[Si](=O)[O-].[Al+3].[Al+3]</smiles> is an aluminosilicate mineral with approximate chemical composition H2Al2Si2O8.H2O. Rocks that are rich in kaolinite are known as kaolin or china clay. It is also related to or classified as aluminosilicate mineral.
The molecule <smiles>O=C1C2=C(O)C=CC(=C2[C@@]34O[C@@H](CC[C@]3(C1)C(=O)O)OC4)O</smiles> is (-)-cochlearol A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O([C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A phosphatidylcholine 33:2 in which the 1- and 2-acyl groups are specified as pentadecanoyl and linoleoyl respectively. Its functional parent is linoleic acid. Its functional parent is pentadecanoic acid. It is also related to or classified as phosphatidylcholine 33:2 .
The molecule <smiles>C1C/C(=C\\C(=O)C(=O)[O-])/[C@@H]2[C@H]([C@@H]1O)O2</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid.
The molecule <smiles>COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C</smiles> is 4-Methoxy-N-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has the role of anti-arrhythmia drug. It has the role of sodium channel blocker. It is also related to or classified as benzamides, piperidines.