mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]9[C@H]([C@H](O)[C@@H]([C@H](C)O9)O)O</smiles> is A glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. Its functional parent is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a conjugate acid of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, carbohydrate acid derivative.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]8[C@H]([C@H](O)[C@@H]([C@H](C)O8)O)O</smiles> is A carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]9[C@H]([C@H](O)[C@@H]([C@H](C)O9)O)O</smiles> is A carbohydrate acid derivative anion  resulting from the deprotonation of the carboxy group of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. The major species at pH 7.3. Its functional parent is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>S1C=C(N2C(=O)C3=C([C@H]2C1)O[C@H]([C@@](O)(C)C3=O)CCCCC)C(=O)O</smiles> is Paraphaeosphaeride A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-).  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>O=CC1=C(O)C(=C(OC)C=C1CCO)CO</smiles> is Ustethylin A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-Fuc-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-).  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by 2,4-dichlorophenyl, 1H-1,2,4-triazol-1-ylmethyl, and [4-(4-isopropylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is a N-alkylpiperazine, a N-arylpiperazine, an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal and a dichlorobenzene.
The molecule <smiles>O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(C1)[H])[H])(CCC2=O)[H])C</smiles> is 12beta-hydroxyandrost-4-ene-3,17-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC(=CC=C1C(=[NH2+])N)NN=NC2=CC=C(C=C2)C(=[NH2+])N</smiles> is a carboxamidinium ion resulting from the protonation of both of the amidino groups of diminazene. The major species at pH 7.3. It has a role as an antiparasitic agent and a trypanocidal drug. It is a conjugate acid of a diminazene.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]3[C@@H](NC(=O)C)C(O[C@@H]([C@@H]3O)CO)O)[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is an amino tetrasaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 2 of the central alpha-D-galactopyranosyl moiety has been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>[O-]C(=O)C(=O)CC=C</smiles> is 2-oxopent-4-enoate. Its functional parent is pent-4-enoate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position of the glucosamine. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1=CC(=O)[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It derives from a [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It is a conjugate acid of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-).
The molecule <smiles>CC1=CC(=NC(=C1C#N)NCCCN2CCOCC2)C</smiles> is 4,6-dimethyl-2-[3-(4-morpholinyl)propylamino]-3-pyridinecarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](OC[C@H]2O)O</smiles> is A beta-D-Glcp-(1->3)-D-Arap in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose. Its functional parent is beta-D-arabinopyranose. It is also related to or classified as beta-D-Glcp-(1->3)-D-Arap .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#26. It derives from an oscr#26. It is a conjugate acid of an oscr#26-CoA(4-).
The molecule <smiles>C1CC([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@]([C@@H](C3)OC(=O)C)(CC(=CC4)C(=O)[H])C)[H])C)[H])C)[H])(C)C</smiles> is A scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. It has the role of marine metabolite. It is also related to or classified as acetate ester . It is also related to or classified as enal . It is also related to or classified as scalarane sesterterpenoid.
The molecule <smiles>CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O</smiles> is a triterpenoid saponin that is cucurbitacin E attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. Isolated from Machilus yaoshansis it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a cucurbitacin, a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, an acetate ester and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin E.
The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=4C(=O)C=CC4C=C3C=C2O</smiles> is Ligustrone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O[C@H]1C[NH2+][C@H](C1)C([O-])=O</smiles> is zwitterionic form of cis-4-hydroxy-D-proline having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>Oc1ccc(cc1)C(=O)\C=C\c1ccccc1</smiles> is A member of the class of  chalcones that is trans-chalcone substituted by a hydroxy group at position 4'. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It is also related to or classified as chalcones . It is also related to or classified as phenols .
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](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O</smiles> is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units joined together in sequence by (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC(=CCC/C(=C/CC1=CC(=CC(=C1O)CC=C(C)C)C(=O)O)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a geranyl group at position 3 and a prenyl group at position 5. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=CC(=C1C(=O)C)OC)C(=O)O</smiles> is a methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoic acid. It is a conjugate acid of a macrophomate.
The molecule <smiles>C1=CC2=C(C=C(C=C2C=C1N)S(=O)(=O)O)O</smiles> is an aminonaphthalenesulfonic acid that is 2-naphthalenesulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 4 respectively. It has a role as a metabolite. It is an aminonaphthalenesulfonic acid and a member of naphthols.
The molecule <smiles>CC1=CC(=NO1)NC(=O)CCC(=O)N(C2=CC=CC=C2)C(C3=CC=NC=C3)C(=O)NC4CCCC4</smiles> is N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-3-isoxazolyl)-N'-phenylbutanediamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>S(O[C@@H]1[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is A disaccharide derivative that is 4-O-(D-galactopyranosyl)-D-glucopyranose in which the hydroxy group at position 2 of the galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is also related to or classified as partially-defined glycan, oligosaccharide sulfate, disaccharide derivative.
The molecule <smiles>CCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester obtained from the formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research. It has a role as an epitope, a fragrance, an antifungal agent, an antinematodal drug and a plant metabolite. It derives from a methanol and a nonanoic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.
The molecule <smiles>Oc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O</smiles> is A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6. It has the role of metabolite. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of anti-inflammatory agent. It has the role of PPARalpha agonist. It has the role of PPARgamma agonist. It has the role of antimutagen. Its functional parent is daidzein. It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>B([C@@H]1CCCN1C(=O)[C@@H]2CCCN2)(O)O</smiles> is an N-acylpyrrolidine obtained by formal condenstion of the carboxy group of L-proline and the secondary amino group of (R)-pyrrolidine-2-carboxylic acid. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a member of boronic acids, a N-acylpyrrolidine and a L-proline derivative.
The molecule <smiles>C1CC(=NC1)NC2=NN=C(O2)C3=CC=CO3</smiles> is N-(3,4-dihydro-2H-pyrrol-5-yl)-5-(2-furanyl)-1,3,4-oxadiazol-2-amine. It is also related to or classified as pyrroline . It is also related to or classified as furans, 1,3,4-oxadiazoles.
The molecule <smiles>C(CCC(=O)[O-])C/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-trihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-trihomoaconitic acid.
The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C)(C)C(C5)O)C=C4)O</smiles> is Coumabiocin D.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C=CC(=C4)O</smiles> is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 2 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene and a weak xenoestrogen. It has a role as a xenobiotic metabolite and a xenoestrogen.
The molecule <smiles>CC1=CC=CC(=C1)C(=O)N[C@@H](C(C)C)C(=O)OCC2=CC(=O)N3C4=CC=CC=C4SC3=N2</smiles> is (2S)-3-methyl-2-[[(3-methylphenyl)-oxomethyl]amino]butanoic acid (4-oxo-2-pyrimido[2,1-b][1,3]benzothiazolyl)methyl ester. It is also related to or classified as secondary carboxamide .
The molecule <smiles>CC12CC3CC(C1)(CC(C3)(C2)N)C</smiles> is a primary aliphatic amine that is the 3,5-dimethyl derivative of 1-aminoadamantane. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as a dopaminergic agent, an antiparkinson drug, a NMDA receptor antagonist, a neuroprotective agent and an antidepressant. It is a member of adamantanes and a primary aliphatic amine. It is a conjugate base of a memantinium(1+). It derives from a hydride of an adamantane.
The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)CCCS(O)(=O)=O</smiles> is A quaternary ammonium ion resulting from the addition of a methyl group to the tertiary amino group of 3-[dodecyl(methyl)amino]propane-1-sulfonic acid. It is a conjugate acid of lauryl sulfobetaine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>COC(=O)[C@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)OCC=C)O)O)O</smiles> is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It is a disaccharide derivative, a glycoside, a methyl ester and a dicarboxylic acid monoester. It is a conjugate acid of an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-).
The molecule <smiles>O=C1OC(NC(=O)/C=C/C)=CC=C2N1C[C@H]2O</smiles> is Azetidomonamide A. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> is the conjugate base of S-formylglutathione having anionic carboxy groups and a protonated primary amino group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as S-acylglutathionate(1-) . It is also related to or classified as peptide anion.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O</smiles> is a branched amino trisaccharide consisting of two alpha-L-rhamnose residues [linked (1->2); one at the reducing end] with a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the reducing-end rhamnose.
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]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a neohesperidosyl group. It has a role as a plant metabolite. It is a neohesperidoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.
The molecule <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is 3alpha,11beta-Dihydroxy-5alpha-androstane-17-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@H]1[C@]2(C[C@H]([C@@H](C([C@@H]2CC[C@@]1(CC3=C[C@]4(CCC[C@@]([C@H]4C=C3)(C)C(=O)O)C)C(=O)C)(C)C)O)O)C</smiles> is a triterpenoid isolated from whole plants of Geum japonicum and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a triterpenoid, a secondary alcohol, a methyl ketone and a monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@H]3[C@H](N2)[C@@H](CNC3=O)O)CO)OC(=O)N)O</smiles> is an amino sugar. It has a role as a metabolite. It is a conjugate base of a N(beta)-acetylstreptothricin D(4+).
The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> is 34a-Deoxy-rifamycin W. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1COCCC1C(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)F)CO</smiles> is (2S,3R,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(C(C(=O)O)[NH3+])[Se]</smiles> is an alpha-amino-acid cation resulting from the protonation of the amino group of selenocysteine. It is a conjugate acid of a selenocysteine.
The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)C2=C(N=NS2)C)Cl</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-methyl-1,2,3-thiadiazole-5-carboxylic acid with the amino group of 3-chloro-4-methylaniline. It is a fungicide used particularly for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a member of monochlorobenzenes, a member of thiadiazoles, an organosulfur compound and an anilide fungicide.
The molecule <smiles>C(=C\\C(=O)[O-])\\C=C/C(=O)[O-]</smiles> is a muconate that is the conjugate base of (2Z,4Z)-5-carboxypenta-2,4-dienoate. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a (2Z,4Z)-5-carboxypenta-2,4-dienoate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.
The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red F3B (acid form). It is a conjugate base of a Sirius red F3B (acid form).
The molecule <smiles>CC(O)C(C)C(=O)OCc1ccccc1</smiles> is A fatty acid ester obtained by the formal condensation of hydroxy group of benzyl alcohol with the carboxy group of 3-hydroxy-2-methylbutanoic acid. Its functional parent is 3-hydroxy-2-methylbutanoic acid. It is also related to or classified as fatty acid ester . It is also related to or classified as benzyl ester.
The molecule <smiles>C1CCN(CC1)C(C2=CC=CC=N2)C3=CC(=C4C=CC=NC4=C3O)Cl</smiles> is 5-chloro-7-[1-piperidinyl(2-pyridinyl)methyl]-8-quinolinol.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.