mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O([C@H]1[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->3)-L-Araf in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is beta-D-galactose. Its functional parent is alpha-L-arabinofuranose. It is also related to or classified as beta-D-Galp-(1->3)-L-Araf .
The molecule <smiles>CCNC(=O)COC(=O)CCC(=O)C1=CC=CS1</smiles> is 4-oxo-4-thiophen-2-ylbutanoic acid [2-(ethylamino)-2-oxoethyl] ester. It is also related to or classified as oxo carboxylic acid.
The molecule <smiles>C1CCC2=C(C1)C3=C(S2)N(C(=O)N(C3=O)CCC4=CC=CC=C4)CC(=O)N</smiles> is 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCc1ccccc1</smiles> is an alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group. It is also related to or classified as alkylbenzene .
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=C(C(=N)O3)C(=S)N</smiles> is 3-imino-2-benzo[f][1]benzopyrancarbothioamide. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CC(=O)O)/C=C/C(=O)O</smiles> is a hexenedioic acid where the C=C double bond is located at the 2-position. It is a conjugate acid of a hex-2-enedioate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)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[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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O</smiles> is alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the anomeric configuration at the reducing-end GlcNAc residue is beta. It has a role as an epitope.
The molecule <smiles>C1=CC=C(C(=C1)CC(C(=O)O)N)F</smiles> is a phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes.
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)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O</smiles> is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and a D-glucopyranosyl residue joined in sequence by three (1->4) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp and a beta-(1->4)-galactotriose.
The molecule <smiles>C1CCC2=C(C1)C3=C(S2)N=C(N=C3SCC(=O)NCC4=CC=CO4)C5CC5</smiles> is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thio]-N-(2-furanylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O(P(O)(=O)O)C[C@H]1O[C@@H](N2C=C(CCCC(CO)O)C(NC2=O)=O)C[C@@H]1O</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite. Its functional parent is dUMP. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate.
The molecule <smiles>C[C@@H]1CC=CCCNC(=O)[C@@H](COC1=O)C2=CC=CC=C2</smiles> is LSM-36771. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OP(=O)(O)OP(=O)(O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-).
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)O</smiles> is a single-stranded DNA oligonucleotide consisting of five deoxyguanosine, six deoxycytidine, two deoxyadenosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence T-C-G-A-G-C-T-G-C-C-T-T-C-A-G-T-C-G-T. When part of a longer DNA sequence it can exist in a hairpin structure, with hydrogen bonding linking the six complementary base pairs C(2)-G(18), G(3)-C(17), A(4)-T(15), C(6)-G(15), T(6)-A(14) and G(8)-C(13). It has a role as an epitope.
The molecule <smiles>C[C@@]12C[C@H]([C@H](C([C@H]1CC3=C(O2)C(=CC(=C3)/C=C/C4=CC(=C5CC(C(OC5=C4)(C)C)O)O)OC)(C)C)O)O</smiles> is a stilbenoid isolated from Macaranga alnifolia and has been shwon to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromanes, an organic heterotricyclic compound, a stilbenoid and a member of phenols.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O</smiles> is azobenzene derivative carrying a single sulfonate substituent at the meta-position. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a m-azobenzenesulfonate.
The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O</smiles> is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetyl-D-muramoyl-L-alanine.
The molecule <smiles>CCCCCCCCCCCCC/C=C\\C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (2Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
The molecule <smiles>CC(=O)NCC(O)C1=CC=C(O)C=C1</smiles> is A member of the class of tyramines that is octopamine in which one of the amino hydrogens is replaced by an acetyl group. It is a metabolite of octopamine which is found in the brains of ants and fruit flies. It has the role of animal metabolite. Its functional parent is octopamine. It is also related to or classified as acetamides, tyramines.
The molecule <smiles>CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl</smiles> is an aromatic amide resulting from the formal condensation of the carboxy group of 1-methylcyclohexanecarboxylic acid with the amino group of 4-amino-2,3-dichlorophenol. It has a role as an EC 1.14.13.72 (methylsterol monooxygenase) inhibitor, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, a member of phenols, an aromatic amide, a dichlorobenzene and an anilide fungicide.
The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2R,3R)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3S)-trans-delta-viniferin.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O)N)O</smiles> is a tripeptide composed of L-threonine, L-alanine, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-serine.
The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2N[C@@]4([C@]3(C[C@@H]5N4C(=O)[C@@H]6CCCN6C5=O)O)C(C)(C)C=C)C</smiles> is an organic heterohexacyclic compound isolated from a mussel-derived Aspergillus species that is 3,6b,7,7a,10,11,12,12a,14a,15-decahydro-8H,13H-pyrano[2,3-g]pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-8,13-dione which is substituted by two methyl groups at position 3, a hydroxy group at the 6b position, and a 2-methylbut-3-en-2-yl group at the 14a position (the 6bR, 7aS, 12aS, 14aS stereoisomer). It has a role as a mycotoxin. It is a dipeptide, an organic heterohexacyclic compound, a notoamide and an aminal.
The molecule <smiles>C1=C(C2=CC=CC=C2)CCN(CCCCC=3C=4C(=CC=C(C4)O)NC3)C1</smiles> is roxindole. It has the role of alpha-adrenergic antagonist. It has the role of serotonergic drug. It is also related to or classified as indoles.
The molecule <smiles>COc1cccc2c(OC)c3ccoc3nc12</smiles> is gamma-Fagarine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)[O-])Cl)N=NC3=CC=C(C=C3)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is a conjugate base of a lissamine fast yellow (acid form).
The molecule <smiles>C[C@]1([C@H]2CC[C@@H](C(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CN=CC=C4)C)O)/C=C/C5=CC(=O)OC5</smiles> is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a butenolide, a diterpene alkaloid and a pyridine alkaloid.
The molecule <smiles>OP(=O)=O</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphonic acid. It is a conjugate acid of a phosphonate(2-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of glycine. Its functional parent is glycine. Its functional parent is L-arginine. It is also related to or classified as dipeptide .
The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)Nc1ccc(O)cc1</smiles> is A retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. It has the role of antioxidant. It has the role of antineoplastic agent. Its functional parent is all-trans-retinoic acid. It is also related to or classified as retinoid . It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>CN(C)CCC[N+]1(C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]</smiles> is 3-(2-chloro-10-oxido-10-phenothiazin-10-iumyl)-N,N-dimethyl-1-propanamine. It is also related to or classified as tertiary amine oxide . It is also related to or classified as phenothiazines.
The molecule <smiles>CCN1C2=CC=CC=C2C3=C(C1=O)C=C(S3)C(=O)NCC4=CC=CS4</smiles> is 5-ethyl-4-oxo-N-(thiophen-2-ylmethyl)-2-thieno[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O</smiles> is a member of the class of piperidines that is L-tyrosine in which a hydrogen attached to the amino group is replaced by a butylsulfonyl group and in which the hydrogen attached to the phenolic hydroxy group is replaced by a 4-(piperidin-4-yl)butyl group. It has a role as a fibrin modulating drug, a platelet glycoprotein-IIb/IIIa receptor antagonist and an anticoagulant. It is a member of piperidines, a sulfonamide and a L-tyrosine derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a disaccharide phosphate that is N-acetylbeta-D-glucosamine having a 6-O-phospho-beta-D-galactosyl residue attached at O-4. It is an amino disaccharide, a disaccharide phosphate and a glucosamine oligosaccharide.
The molecule <smiles>[O-][Mo](=O)(=O)O[Mo](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from dimolybdic acid. It is a molybdenum oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dimolybdate.
The molecule <smiles>COC1=CC=C(C[C@H](N)C(O)=O)C=C1O</smiles> is an L-dopa in which the hydroxy group at position 4 is replaced by a methoxy group. It has the role of human metabolite. It has the role of rat metabolite. Its functional parent is L-dopa. It is also related to or classified as monomethoxybenzene, L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(C(N([2H])[2H])([2H])[2H])(=O)O[2H]</smiles> is A deuterated compound that is is an isotopologue of glycine in which all five hydrogen atoms have been replaced by deuterium. It is also related to or classified as glycine . It is also related to or classified as deuterated compound.
The molecule <smiles>CC1=C2C(=C(S1)N)C(=O)N(N=C2C(=O)OC)C3=CC=C(C=C3)OC</smiles> is 5-amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid methyl ester. It is also related to or classified as thiophenes, aromatic amine.
The molecule <smiles>C1=C(CCCC(CO)O)C(NC(N1)=O)=O</smiles> is A nucleobase analogue that is uracil substituted at position 5 by a 4,5-dihydroxypentyl group. It has the role of Mycoplasma genitalium metabolite. Its functional parent is uracil. It is also related to or classified as glycol . It is also related to or classified as pyrimidone, nucleobase analogue.
The molecule <smiles>COC1=C(C=CC(=C1)CC(CO)O)O</smiles> is 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=C2CCC3=C2C(=CC4=C3C5C(O5)C6=CC=CC=C64)C=C1</smiles> is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has a role as a mutagen. It is an epoxide and an organic heterohexacyclic compound. It derives from a 3-methylcholanthrene.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C4C(=C3O)CC(C(O4)(C)C)O)/C)C</smiles> is a hydroxyflavanone with a pyranochromane skeleton that is 3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, hydroxy groups at positions 3 and 5 and a phenyl group at position 8 which in turn is substituted by a geranyl group at position 2 and hydroxy groups at positions 3 and 4. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a hydroxyflavanone, a pyranochromane and an extended flavonoid.
The molecule <smiles>C1=CC(=CC=C1CNC(=O)CCCC(=O)NCC(=O)O)[N+](=O)[O-]</smiles> is a glycine derivative in which a glycine core carries an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent. It has a role as an epitope. It is a glycine derivative and a C-nitro compound. It derives from a glutaric acid.
The molecule <smiles>N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-cysteine. Its functional parent is L-cysteine. Its functional parent is L-tyrosine. It is also related to or classified as dipeptide .
The molecule <smiles>CC1=NC=C(C=C1)C(=O)NN=CC2=CC=CC=N2</smiles> is 6-methyl-N-(2-pyridinylmethylideneamino)-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=CN=CC=C3</smiles> is 5-phenyl-N-(3-pyridinyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CCC1=CC=C(C=C1)C(=O)C2=CC=CS2</smiles> is a thiophene substituted at C-2 by a 4-ethylbenzoyl group. It has a role as an epitope. It is a member of thiophenes and an aromatic ketone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H](COP(=O)([O-])[O-])C(=O)[O-])CO)O)O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by removal of a total of three protons from the carboxy and phosphate groups of 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid.
The molecule <smiles>C1CC=NC(C1)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 1-piperideine-6-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-piperideine-6-carboxylic acid.
The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC=CC=C3)C=C(OC)C=C2</smiles> is 6-Methoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>N1C(=C(C(=O)NC1=O)O)O</smiles> is A nucleobase analogue that is uracil substituted at positions 5 and 6 by hydroxy groups. It has the role of Mycoplasma genitalium metabolite. Its functional parent is uracil. It is also related to or classified as pyrimidone, hydroxypyrimidine, nucleobase analogue.
The molecule <smiles>Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4.Cl</smiles> is a hydrochloride obtained by combining loperamide with one equivalent of hydrochloric acid. Used for treatment of diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has a role as a mu-opioid receptor agonist, an antidiarrhoeal drug and an anticoronaviral agent. It contains a loperamide(1+).
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N</smiles> is a (2'->5')-dinucleotide composed of two adenosine residues with a triphosphate group at the 5' terminus. It has a role as an antiviral agent and a bacterial metabolite. It is a conjugate acid of a 5'-triphosphoadenylyl-(2'->5')-adenosine(5-).
The molecule <smiles>CC=CC(=O)C</smiles> is an enone that is pent-2-ene in which the two methylene hydrogens have been replaced by an oxo group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a human urinary metabolite, a biomarker, a plant metabolite and a mouse metabolite.
The molecule <smiles>CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I</smiles> is a dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has a role as a radioopaque medium.
The molecule <smiles>c1c[n-]cn1</smiles> is an organic nitrogen anion that is the conjugate base of 1H-imidazole. It is also related to or classified as organic nitrogen anion.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C</smiles> is N-[(4R,7S,8S)-5-[2-(dimethylamino)-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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)c1ccccc1</smiles> is an aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl. It has the role of fragrance. It is also related to or classified as aromatic ketone.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is octaanion of 1D-myo-inositol 1,4,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C/C=C/C=C/C=C/[C@H](C/C=C/CN)O</smiles> is an amino alcohol that is dodeca-2,6,8,10-tetraen-1-amine in which all four double bonds have trans configuration and in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is a primary allylic alcohol, a primary amino compound, an olefinic compound and an amino alcohol. It is a conjugate base of a (2E,5S,6E,8E,10E)-1-ammoniododeca-2,6,8,10-tetraen-5-ol.
The molecule <smiles>C(CC(=N)C(=O)O)CN=C(N)N</smiles> is a dehydroamino acid that is arginine in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a ketimine, a dehydroamino acid, a member of guanidines and an arginine derivative.
The molecule <smiles>CSCCCCCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid consisting of 2-aminooctanoic acid having a methylthio substituent at the 8-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a tetrahomomethionine zwitterion.
The molecule <smiles>C[NH2+]C(CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)O</smiles> is an ammonium ion that is a derivative of L-histidine having a 3-carboxy-3-(methylammonio)propyl group at the 2-position on the imidazole ring. It is a conjugate acid of a 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion.
The molecule <smiles>N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-cysteine with the amino group of L-arginine. Its functional parent is L-arginine. Its functional parent is L-cysteine. It is also related to or classified as dipeptide .
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)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3S,9R,10S)-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]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.