mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(S(O)(=O)=O)[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@H](O)[C@@H](OS(O)(=O)=O)C(O[C@H]3C(O)=O)O)O[C@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NS(O)(=O)=O)CO)[C@@H]1O)C(O)=O</smiles> is an oligosaccharide sulfate consisting of 2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 6-O-sulfo-2-sulfoamino-alpha-D-glucopyranosyl and 2-O-sulfo-L-idopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as sulfamic acids, oligosaccharide sulfate.
The molecule <smiles>CCN1CCCC2=CC3=C(C=C21)OC4=CC5=[N+](CCCC5=CC4=C3C6=C(C=C(C=C6)C(=O)O)C(=O)O)CC</smiles> is the meta-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, a xanthene dye and an organic heteropentacyclic compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4S,7R,8R)-5-(2-cyclopropyl-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)C1=CC(=C(C=C1)O)OC</smiles> is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a plant metabolite. It is a member of acetophenones, a methyl ketone and an aromatic ketone.
The molecule <smiles>C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl</smiles> is a chlorophenylmethane that is methane in which two of the hydrogens have been replaced by p-chlorophenyl groups. It is a member of monochlorobenzenes and a chlorophenylmethane. It derives from a hydride of a diphenylmethane.
The molecule <smiles>C=1(C(=CC(=CC1O)CCC(CC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> is A hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 3 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It has the role of human xenobiotic metabolite.   It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy-cannabidiol, resorcinols, olefinic compound.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-9-[(dimethylamino)methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).
The molecule <smiles>CC(C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)C=O</smiles> is a cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ergot alkaloid, an organic cation and an ammonium ion derivative. It is a conjugate acid of a dihydrochanoclavine-I aldehyde.
The molecule <smiles>C1=CC(=CC(=C1)[O-])C(=O)O</smiles> is a monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoate. It is a conjugate base of a 3-hydroxybenzoic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)C(C(=O)O)N</smiles> is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate.
The molecule <smiles>C1=CC=C(C=C1)O[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a ribose derivative that is the 5-phospho derivative of phenyl alpha-D-ribofuranoside. It is a ribose monophosphate, a pentoside and a ribose derivative. It derives from an alpha-D-ribose.
The molecule <smiles>C1CC2=CC=CC=C2N(C3=C1C=CC(=C3)NC(=O)CCN4CCOCC4)C(=O)CN5CCOCC5</smiles> is 3-(4-morpholinyl)-N-[11-[2-(4-morpholinyl)-1-oxoethyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]propanamide.  It is also related to or classified as dibenzoazepine . It is also related to or classified as morpholines.
The molecule <smiles>C1=CC=C2C(=C1)C(=C[NH+]2)CC(C(=O)O)N</smiles> is an alpha-amino-acid radical cation. It derives from a tryptophan. It is a conjugate acid of a tryptophanyl radical.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H]([13CH2]O)O)O)O)O)O</smiles> is a glucitol that is D-glucitol in which the carbon at position 1 is the (13)C isotope. It is a glucitol and a (13)C-modified compound.
The molecule <smiles>COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyisoflavone that is irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from an irigenin.
The molecule <smiles>[Cl-].CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1</smiles> is the hydrochloride salt of dobutamine.  A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure. It has the role of beta-adrenergic agonist. It has the role of sympathomimetic agent. It has the role of cardiotonic drug. It is also related to or classified as hydrochloride.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA.
The molecule <smiles>[O-]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O</smiles> is the dianion obtained by deprotonation of the phenol and carboxy functions of  (4-hydroxy-3-nitrophenyl)acetic acid. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as phenolate anion.
The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@H](C2=NC(=CO2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)C(C)C)O</smiles> is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-thiazoles, an organic heterotricyclic compound, a member of 1,3-oxazoles and a secondary carboxamide.
The molecule <smiles>Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, obtained by deprotonation of the sulfo group. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells It has a role as an antineoplastic agent, a plant metabolite, a bone density conservation agent, an osteogenesis regulator, an antioxidant, a histamine antagonist and an antipruritic drug. It is a quercetin O-glucoside, a tetrahydroxyflavone, a beta-D-glucoside and a monosaccharide derivative. It derives from a beta-D-glucose. It is a conjugate acid of a quercetin 3-O-beta-D-glucopyranoside(1-).
The molecule <smiles>[O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> is rhodamine 101. It has the role of fluorochrome. It is also related to or classified as iminium betaine, organic heteroheptacyclic compound.
The molecule <smiles>O=[13C]([13C]([13C]([H])([H])[H])([2H])[2H])[13C](O)=O</smiles> is 2-oxobutyric acid-(13)C4,3,3-d2. It is also related to or classified as (13)C-modified compound, deuterated compound.
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@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C=C/C4=CC5=C(C=C4)OCO5)O</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a member of benzodioxoles. It is a conjugate base of an (E,E)-piperonyl-CoA.
The molecule <smiles>CCCCCCCCCCCC(=O)OCCCCCC(C)C</smiles> is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 6-methylheptan-1-ol. It derives from a 6-methylheptan-1-ol.
The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)(C)O)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residues 6 and 9 (both N-methylleucine) have undergone oxidation so a to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin E3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin E3.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A  carboxylic ester that is a modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3. Its functional parent is linoleic acid. Its functional parent is alpha-linolenic acid. Its functional parent is PAP. It is also related to or classified as carboxylic ester .
The molecule <smiles>Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate acid of (3-nitro-4-oxidophenyl)acetate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is methyl 6-O-acetyl-beta-D-galactoside. It is also related to or classified as 6-O-acetyl-beta-D-galactoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopalmitic acid It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an isopalmitoyl-CoA(4-).
The molecule <smiles>CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)OC</smiles> is an aminoquinoline that is 8-aminoquinoline which is substituted by methoxy groups at positions 2 and 6, a methyl group at position 4, and a m-(trifluoromethyl)phenoxy group at position 5, and in which the amino substituent at position 8 is itself substituted by a 5-aminopentan-2-yl group. It is a member of (trifluoromethyl)benzenes, an aminoquinoline, an aromatic ether, a primary amino compound and a secondary amino compound.
The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC2=CNC3=C2C=CC(=C3)O</smiles> is an N-acyl-amino acid obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-acetic acid with the amino group of phenylalanine. It has a role as an Arabidopsis thaliana metabolite. It is a phenylalanine derivative, a member of hydroxyindoles, a N-acyl-amino acid and a secondary carboxamide. It derives from an indole-3-acetic acid.
The molecule <smiles>C[C@@H](O)c1ccccc1</smiles> is the (R)-enantiomer of 1-phenylethanol. It has the role of animal metabolite. It is also related to or classified as 1-phenylethanol .
The molecule <smiles>C(C/C=C\C=C\[C@H](CCCCC)OO)CCCCCCCC(=O)O</smiles> is A hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a conjugate acid of (15S)-hydroperoxy-(11Z,13E)-icosadienoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroperoxy polyunsaturated fatty acid .
The molecule <smiles>C(COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])[NH+]=C(N)NP(=O)([O-])[O-]</smiles> is an alpha-amino-acid anion obtained via deprotonation of the carboxy and phoisphate groups as well as protonation of the amino and guanidino groups of N-phospho-L-lombricine; major species at pH 7.3. It is an alpha-amino-acid anion and an organophosphate oxoanion. It is a conjugate base of a N-phospho-L-lombricine.
The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)NCl</smiles> is toluene-p-sulfonamide chlorinated at nitrogen. Its functional parent is toluene-4-sulfonamide. It is a conjugate acid of chloro(p-tolylsulfonyl)azanide. It is also related to or classified as sulfonamide .
The molecule <smiles>COC(=O)C1=CC(=C(C=C1)O)OC2=C(C=CC(=C2)C(=O)OC)O</smiles> is a benzoate ester that is methyl 4-hydroxybenzoate bearing a 2-hydroxy-5-(methoxycarbonyl)phenoxy group at position 3. It is isolated from the rhizomes of Imperata cylindrica and has been found to exhibit inhibitory activity against 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols, a benzoate ester and a methyl ester.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. 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)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a carboxy group. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 4,4'-diapolycopene. It is a conjugate acid of a 4,4'-diapolycopen-4-oate.
The molecule <smiles>C/C(=C\\CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)CO)O)/C)/CC/C=C(\\C)/CO</smiles> is a class I yanuthone that is 22-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a triol. It derives from a 22-deacetylyanuthone A.
The molecule <smiles>C1=CC(=C(C=C1/C(=C/2\\C=CC(=O)C(=C2)C(=O)O)/C3=CC(=C(C=C3)[O-])C(=O)[O-])C(=O)O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of aurintricarboxylic acid. It is a conjugate base of an aurintricarboxylic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=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(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#35-CoA; major species at pH 7.3. It is a conjugate base of an oscr#35-CoA.
The molecule <smiles>CC1=CC=C(S1)C2=NN=C(O2)C3=CC=CC=C3Cl</smiles> is a 1,3,4-oxadiazole substituted by a 2-chlorophenyl group at position 2 and a 5-methyl-2-thienyl group at position 5. It is a member of thiophenes, a member of 1,3,4-oxadiazoles and a member of monochlorobenzenes.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a 14-HDoHE(1-) that is the conjugate base of (14R)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R)-HDoHE. It is an enantiomer of a (14S)-HDoHE(1-).
The molecule <smiles>C(C/C=C\C=C\[C@H](CCCCC)OO)CCCCCCCC(=O)[O-]</smiles> is A hydroperoxy polyunsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid. Major species at pH 7.3. It is also related to or classified as hydroperoxy polyunsaturated fatty acid anion .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC(=O)O</smiles> is a heptadecenoic acid in which the double bond is located at the 8-9 position and has Z configuration. It is a heptadecenoic acid and a straight-chain fatty acid.
The molecule <smiles>C1C=CN(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It derives from a zebularine.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(/C=C/Cl)(C#C)O</smiles> is propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists. It has a role as a sedative. It is a tertiary alcohol, an organochlorine compound, an enyne and a terminal acetylenic compound.
The molecule <smiles>C(=O)(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)O</smiles> is 1-stearoylglycerone 3-phosphate. Its functional parent is dihydroxyacetone. It is a conjugate acid of 1-stearoylglycerone 3-phosphate(2-). It is also related to or classified as 1-acylglycerone 3-phosphate .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@@]([C@@]4(CC3)C)(C5=COC=C5)O)C)C</smiles> is a limonoid that is 17-epiazadiradione substituted by a hydroxy group at position 17. Isolated from Azadirachta indica, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a 17-epiazadiradione.
The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)OC4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C</smiles> is Daidzein G3. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has stearoyl and oleoyl as the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-stearoyl-2-oleoylglycerol and a diacylglycerol 36:1. It is an enantiomer of a 2-oleoyl-3-stearoyl-sn-glycerol.
The molecule <smiles>C[NH2+][C@@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-phenylalanine.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> is N-[(4S,7S,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C(C(CO)O)O</smiles> is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a 4-(1,2,3-trihydroxypropan-1-yl)-2,6-dimethoxyphenyl group. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of phenols, a dimethoxybenzene, a secondary alcohol and a primary alcohol. It derives from a guaiacylglycerol.