mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CN1CCN(CC1)c1ccc2ccccc2n1</smiles> is A maleate salt obtained by reaction of N-methylquipazine with two equivalents of maleic acid. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has the role of serotonergic agonist. It has the role of prodrug. It is also related to or classified as maleate salt.
The molecule <smiles>CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CN2C=NC3=C(C2=O)C(=C(S3)C)C4=CC=CC=C4</smiles> is 4,5-dimethyl-2-[[2-(6-methyl-4-oxo-5-phenyl-3-thieno[2,3-d]pyrimidinyl)-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)NO</smiles> is a pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite. It is a sulfonamide and a member of pyrimidines. It derives from a sulfanilamide.
The molecule <smiles>CCOC(=O)C1(CC[NH+](CC1)CCC2=CC=C(C=C2)[NH3+])C3=CC=CC=C3</smiles> is a piperidinium ion that results from the protonation of both of the nitrogen atoms of anileridine. It is a conjugate acid of an anileridine.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\C2(O)C=CC(=O)C=C2)O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)\C=C\C2(O)C=CC(=O)C=C2)[C@H]1O</smiles> is A beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols .  It is also related to or classified as enoate ester . It is also related to or classified as cyclic ketone, monosaccharide derivative.
The molecule <smiles>CC(C)[C@]1(O)CC[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@H]1O</smiles> is A eudesmane sesquiterpenoid in which the eudesmane skeleton carries hydroxy substituents at position 1, 6 and 7 and a double bond between C-4 and C-14. It has been isolated from the aerial parts of Tephrosia candida. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)OC)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3. It is a conjugate base of a malonyl-CoA methyl ester.
The molecule <smiles>O1C(CCC1=O)CC2=CC(OC)=C(O)C=C2</smiles> is 5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O</smiles> is (2S,3R,4R)-2-[(2R,3S,4R,5R,6R)-4,6-Dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid. It is also related to or classified as carbohydrate sulfate, disaccharide derivative.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1cccc([nH+]1)C#Cc1ccccc1</smiles> is A pyridinium ion that is the conjugate acid of 2-methyl-6-(phenylethynyl)pyridine, arising from protonation of the pyridine nitrogen. It is a conjugate acid of 2-methyl-6-(phenylethynyl)pyridine. It is also related to or classified as pyridinium ion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(OCC(O)COP(=O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-])[O-]</smiles> is a 2,2'-dilysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dioleyl 2,2'-dilysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dioleyl 2,2'-dilysocardiolipin.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)C</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-isoleucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-isoleucine.
The molecule <smiles>COc1ccc(O)c(\C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](OC(=O)\C=C/c3cc(OC)ccc3O)[C@@H](O)[C@@H]2O)c1</smiles> is A beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 are substituted by [(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as enoate ester . It is also related to or classified as polyphenol, aromatic ether, monosaccharide derivative.
The molecule <smiles>COc1cc(O)c(\C=C/C(C)(C)O)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 3'. It has been isolated from the aerial parts of Tephrosia candida. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is trans-chalcone. It is also related to or classified as chalcones .  It is also related to or classified as tertiary alcohol . It is also related to or classified as monomethoxybenzene, resorcinols.
The molecule <smiles>CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> is 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[O-]I=O</smiles> is A monovalent inorganic anion obtained by deprotonation of iodous acid. It is also related to or classified as iodine oxoanion, monovalent inorganic anion.
The molecule <smiles>C1=C[C@H]([C@@](C=C1)(C(=O)O)O)O</smiles> is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic 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]2O)CO)O[C@@H]3[C@H](OC([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide that consists of the linear trisaccharide alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-D-glucosamine in which an alpha-L-fucosyl residue is attached at position 3 of the glucoamine. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>O=C1N2[C@@H]3[C@@]4([C@H]5[NH+](CC4)C\C(\[C@H](C5)C3=CC1)=C\CO)C6=C2C=CC=C6</smiles> is major microspecies at pH 7.3. It is a conjugate acid of isostrychnine. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>CC1=CC(=NC=C1)NC(=S)NC(=O)C=CC2=CC=CC=C2</smiles> is N-[[(4-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-3-phenyl-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>Cc1cccc(n1)C#Cc1ccccc1</smiles> is A methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has the role of anxiolytic drug. It has the role of metabotropic glutamate receptor antagonist.  It is also related to or classified as acetylenic compound . It is also related to or classified as methylpyridines.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5R,6R,9R)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a serine derivative that is L-serine having a 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl moiety attached to the side-chain oxygen. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine zwitterion.
The molecule <smiles>C([C@@H](C(=O)[O-])N)C(=O)[O-]</smiles> is an aspartate(2-) that is the conjugate base of L-aspartate(1-). It has a role as a fundamental metabolite. It is an aspartate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-aspartate(1-). It is an enantiomer of a D-aspartate(2-).
The molecule <smiles>OC1CC(=O)C(O)(C=C1)\C=C\C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-glucoside having 4-hydroxyphenoxy residue as the anomeric substituent and a [(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]oxy residue at position 6. Isolated from Grevillea, it exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols . It is also related to or classified as enoate ester . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1</smiles> is A monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, hydroxy groups at positions 7 and 4' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as tertiary alcohol . It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=CC(=C(C(=C3C2=O)[O-])[C@H](CCO)CO)O)O)O</smiles> is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-versiconol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-versiconol.
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[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)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[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O</smiles> is a thirteen-membered glucosamine oligosaccharide that consists of the linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc to which two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man units are attached at positions 3 and 6 of the mannosyl residue. It has a role as an epitope.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> is an amino trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-alpha-D-GlcpNAc. Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CC(C)(C)OC(=O)NC(CC1=CC2=C(C=C1)N=C(C=C2)C3=C(C=CC=C3Cl)Cl)C(=O)OC</smiles> is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group the primary amino group and by a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester and a non-proteinogenic amino acid derivative. It contains a tert-butoxycarbonyl group.
The molecule <smiles>Cl.Cc1cccc(n1)C#Cc1ccccc1</smiles> is A hydrochloride salt obtained by reaction of 2-methyl-6-(phenylethynyl)pyridine with one equivalent of hydrochloric acid. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has the role of anxiolytic drug. It has the role of metabotropic glutamate receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>CC1=CC=C(O1)C2=NN(N=N2)CC(=O)N(CC3=CC=C(C=C3)OC)C(C4=CC=CO4)C(=O)NCC5CCCO5</smiles> is 2-(2-furanyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methyl-2-furanyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-(2-oxolanylmethyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C=CC(=O)NC3=NC(=CS3)C4=CC=CC=C4</smiles> is 3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-2-thiazolyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3</smiles> is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 4. It derives from a hydride of a (2S)-flavan.
The molecule <smiles>CC(CCC[C@@H]1[C@H](CCC1=O)CC(=O)O)OS(=O)(=O)O</smiles> is a dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methylene hydrogens at position 11 has been replaced by a sulfooxy group. It has a role as a plant metabolite. It is a dihydrojasmonic acid and an alkyl sulfate.
The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3([H])O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O</smiles> is Agminoside E. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccccc1</smiles> is A monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, a hydroxy group at position 7 and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as tertiary alcohol . It is also related to or classified as monomethoxyflavanone, monohydroxyflavanone.
The molecule <smiles>CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O</smiles> is an aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups. It has the role of non-steroidal anti-inflammatory drug. It has the role of cyclooxygenase 2 inhibitor. Its functional parent is nitrobenzene. It is also related to or classified as sulfonamide . It is also related to or classified as aromatic ether, C-nitro compound.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)[C@]2(C(=O)C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O</smiles> is a member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline. It has a role as a bacterial xenobiotic metabolite. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It derives from a tetracycline. It is a tautomer of an 11a-hydroxytetracycline zwitterion.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N</smiles> is a UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-).
The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)([C@]3(CC1)[H])[H])=C\CO)O)C=6C2=CC=CC6)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite. It is also related to or classified as primary alcohol .    It is also related to or classified as hemiaminal . It is also related to or classified as delta-lactam . It is also related to or classified as tertiary amino compound, organic heterohexacyclic compound, monoterpenoid indole alkaloid, olefinic compound.
The molecule <smiles>N[C@@H](CCS)C(O)=O</smiles> is A homocysteine that has L configuration. It has the role of mouse metabolite. It is a conjugate acid of L-homocysteinate. It is also related to or classified as homocysteine . It is also related to or classified as serine family amino acid.
The molecule <smiles>[H+].[H+].NC(=N)SCCc1c[nH]cn1</smiles> is A doubly-charged organic cation obtained by protonation of imetit. It is a conjugate acid of imetit. It is also related to or classified as organic cation.
The molecule <smiles>COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1</smiles> is Griseophenone C. It is a conjugate acid of griseophenone C(1-). It is also related to or classified as benzophenones.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C</smiles> is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has a role as an antineoplastic agent, an abortifacient and an EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an androstanoid, an epoxy steroid and a nitrile.
The molecule <smiles>C1COC(=O)[C@H]1[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of L-homoserine lactone. The major species at pH 7.3. It is a conjugate acid of a L-homoserine lactone.
The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is Agminoside D. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)C(C)C</smiles> is Veraguamide L. It has the role of metabolite. It is also related to or classified as depsipeptide .
The molecule <smiles>O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)[C@@H](C3)OC)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C</smiles> is (7S,11S,12S,14R)-4',14-dimethoxyamentol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[N+](=C(N)N)CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])N2C=CC(=O)NC2=O)[NH3+]</smiles> is conjugate acid of deaminohydroxyblasticidin S having an anionic carboxy group and protonated primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of a deaminohydroxyblasticidin S.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)OO2)O</smiles> is a member of the class of prostaglandins H that is prostaglandin H2 lacking the double bond at position 5. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, an oxylipin, a bridged compound, an olefinic compound, an organic peroxide and a secondary alcohol. It is a conjugate acid of a prostaglandin H1(1-).
The molecule <smiles>Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1</smiles> is A hydrochloride that is the anhydrous dihydrochloride salt of pramipexole. It has the role of antiparkinson drug. It has the role of dopamine agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>O1C=2C=C(\C=C\CCCCCCCCCC)C=CC2OC1</smiles> is A member of the class of benzodioxoles that is 1,3-benzodioxole in which the hydrogen at position 5 has been replaced by a dodec-1-en-1-yl group. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as benzodioxoles, olefinic compound.
The molecule <smiles>NC(=N)SCCc1c[nH]cn1</smiles> is an imidothiocarbamic ester that consists of isothiourea in which the thiol hydrogen is substituted by a 2-(imidazol-4-yl)ethyl group. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has the role of H3-receptor agonist. It has the role of H4-receptor agonist. It is also related to or classified as imidazoles, imidothiocarbamic ester.