mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NC(=O)CC[C@@H](C(=O)N[C@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CCCCN)N</smiles> is A tripeptide composed of L-glutamine, L-lysine, and L-arginine units joined in sequence by peptide linkages. It has the role of metabolite. It is also related to or classified as tripeptide .
The molecule <smiles>C1CNC[C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3.Br</smiles> is a hydrobromide obtained by combining (R)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (R)-SKF 38393(1+). It is an enantiomer of a (S)-SKF 38393 hydrobromide.
The molecule <smiles>OC(=O)C1=CC(Cl)=CC(Cl)=C1</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has the role of herbicide. It has the role of metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 3,5-dichlorobenzoate.  It is also related to or classified as dichlorobenzene . It is also related to or classified as chlorobenzoic acid.
The molecule <smiles>ClC1=CC=2NC=3[C@@]4([C@@]5([C@](O)(C6=CC(=O)[C@H]7[C@](OC(=O)C(OC(=O)C)(C)C)(C)CO[C@@]6(O7)CC5)CC[C@H]4CC3C2C=C1)C)C</smiles> is Asperindole C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC</smiles> is conjugate acid of tabersonine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a tabersonine.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2</smiles> is a monothiocarbamic ester that is the methyl(3-tolyl)carbamothioate ester of 2-naphthol. A synthetic anti-fungal agent used to treat jock itch, athlete's foot and ringworm. It has a role as an antifungal drug. It derives from a 2-naphthol.
The molecule <smiles>NC(=O)c1ccc(cc1)C(N)=O</smiles> is terephthalamide. Its functional parent is terephthalic acid. It is also related to or classified as benzenedicarboxamide .
The molecule <smiles>C/C(=N\\OC(=O)NC)/SC</smiles> is a carbamate ester obtained by the formal condensation of methylcarbamic acid with the hydroxy group of 1-(methylsulfanyl)acetaldoxime. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, a nematicide, a xenobiotic, an environmental contaminant, an insecticide and an agrochemical. It is a carbamate ester and an aliphatic sulfide. It derives from a methylcarbamic acid and a 1-(methylsulfanyl)acetaldoxime.
The molecule <smiles>CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4</smiles> is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes.
The molecule <smiles>O[C@]12[C@@]3(C45C6N(C[C@@](OC(=O)C=7C(N)=CC=CC7)([C@]4(CC6[C@@]1(O)C[C@H](OC)[C@@](C3)([C@@H]2OC)[H])[H])CCC5OC)CC)[H]</smiles> is Puberanidine. Its functional parent is aconitane. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>C1C2C(C(=O)C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)[O-]</smiles> is the anion resulting from the removal of the proton from the phosphate group of precursor Z. It is a conjugate base of a precursor Z. It is a conjugate acid of a precursor Z(2-).
The molecule <smiles>CCCCCCCC(=O)CC(=O)[O-]</smiles> is a 3-oxo monocarboxylic acid anion that is the conjugate base of 3-oxodecanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxodecanoic acid.
The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\\C)C)O)OC</smiles> is an ansamycin consisting of a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It shows antimicrobial activity against many Gram-positive and some Gram-negative bacteria. It has a role as an antiviral agent, an antineoplastic agent, an antimicrobial agent, a cysteine protease inhibitor and a Hsp90 inhibitor. It is an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucocapparin(1-). It is also related to or classified as alkylglucosinolic acid.
The molecule <smiles>[Ti](=O)O[Ti]=O</smiles> is A nanoparticle consisting of titanium(III) oxide. It is also related to or classified as titanium(III) oxide . It is also related to or classified as titanium oxide nanoparticle.
The molecule <smiles>C1=CC(=CC=C1/C=C/C=O)O</smiles> is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at position 4 on the phenyl ring by a hydroxy group. It has a role as an apoptosis inducer, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It derives from an (E)-cinnamaldehyde.
The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of ent-glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2S,3R)-glycosmisic acid.
The molecule <smiles>C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4</smiles> is an isochromene that is 3,4-dihydroisochromene-5,6-diol bearing additional aminomethyl and 1-adamantyl substituents at positions 1 and 3 respectively (the 1R,3S-diastereomer). Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has a role as an antiparkinson drug and a dopamine agonist. It is a member of adamantanes, a member of isochromenes, a member of catechols and a primary amino compound. It is a conjugate base of a (1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+).
The molecule <smiles>C(COP(=O)(O)OCC(C(=O)O)N)N</smiles> is the O-phosphoethanolamine derivative of serine. It is a phosphoethanolamine, a serine derivative, an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a serine phosphoethanolamine dizwitterion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N'-(2-aminophenyl)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C1(C2=CC(=O)OC2)CCC3(O)C4([H])CCC5([H])CC(OC6OC(C)C(O)C(OC)C6)CCC5(C)C4([H])C(O)CC13C</smiles> is A cardenolide glycoside that is sarmentogenin in which the 3beta-hydroxy group has been replaced by a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl group. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is sarmentogenin.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 11alpha-hydroxy steroid, 14beta-hydroxy steroid, cardenolide glycoside.
The molecule <smiles>CCOP(O)=O</smiles> is A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has the role of antifungal agrochemical. It is a conjugate acid of fosetyl(1-). It is also related to or classified as phosphonic ester.
The molecule <smiles>CI</smiles> is a member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has a role as a fumigant insecticide. It is a member of methyl halides and a member of iodomethanes.
The molecule <smiles>OC(=O)c1ccccc1NC=O</smiles> is an amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group. Its functional parent is anthranilic acid. It is a conjugate acid of N-formylanthranilate. It is also related to or classified as amidobenzoic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is hexacosanoic acid having five double bonds located at positions 11, 14, 17, 20, 23 (the 11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate.
The molecule <smiles>[C@H]1(C([O-])=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of salicyluric beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion.
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=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)OC(=O)C)O)O)O</smiles> is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(CC)C</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucocochlearin(1-). It is also related to or classified as alkylglucosinolic acid.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=2C=CC=CC2</smiles> is A aralkylglucosinolate that is the conjugate base of gluconasturtiin. It is also related to or classified as aralkylglucosinolate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O</smiles> is A leukotriene that is 10,11-dihydroleukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. Its functional parent is leukotriene B4.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as secondary alcohol . It is also related to or classified as aldehyde hydrate . It is also related to or classified as hydroxy polyunsaturated fatty acid.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine P-38:6 and a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine.
The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CCC(O)(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Wanepimedoside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C</smiles> is a monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic, a diagnostic agent, a toxin and a fungal metabolite. It is an ergot alkaloid, a monocarboxylic acid amide, a primary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and a secondary amino compound. It derives from a hydride of an ergoline.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O</smiles> is isopenicillin N. It is a conjugate acid of isopenicillin N(1-). It is also related to or classified as penicillin .
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C)CO)O</smiles> is a triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a triol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a rubiarbonol A.
The molecule <smiles>C(CN)C(C[C@@H](C(=O)[O-])[NH3+])Cl</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-chloro-L-lysine It is a conjugate base of a 4-chloro-L-lysinium. It is a tautomer of a 4-chloro-L-lysine.
The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OC(=C(O)C(=O)C6)C)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C(O)=O)C(O)=O</smiles> is Soyasapogenol b base + o-ddmp, o-hexa-hexa. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)OC)=O)/CCC=C(C)C</smiles> is A class II yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methoxy, hydroxy, and trans,trans-farnesyl groups, respectively (the 4S,5R,6R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 51.7 +-4.7 muM). It has the role of antifungal agent. It has the role of Aspergillus metabolite. Its functional parent is (2-trans,6-trans)-farnesol.  It is also related to or classified as secondary alcohol . It is also related to or classified as enol ether . It is also related to or classified as class II yanuthone.
The molecule <smiles>CC(=O)OC(C)(C)[C@H]1CC[C@@](C=C1)(C)OO</smiles> is a p-menthane monoterpenoid that is p-menth-2-ene substituted by a hydroperoxy group at position 1 and an acetyloxy group at position 8 (the 1R,4S stereoisomer). Isolated from the leaves of Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a p-menthane monoterpenoid, an acetate ester and a peroxol.
The molecule <smiles>O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2OC4OC(C(O)C(O)C4O)CO)(C)C)C5OC(C(O)C(O)C5O)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[2-(7-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-2-yl)propan-2-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>[Ti](=O)O[Ti]=O</smiles> is A titanium oxide with formula Ti2O3. It is also related to or classified as titanium oxides.
The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-valienol; major species at pH 7.3. It is a conjugate base of a GDP-valienol.
The molecule <smiles>C1=CC=C(C=C1)N2C=CC=N2</smiles> is a member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is a member of pyrazoles and a member of benzenes. It derives from a hydride of a 1H-pyrazole.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=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#14-CoA; major species at pH 7.3. It is a conjugate base of an oscr#14-CoA.
The molecule <smiles>C(\CCCCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C</smiles> is an alkapentaene that is tricos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has the role of algal metabolite. It is also related to or classified as alkapentaene .
The molecule <smiles>CCC[C@]1(C2=CC(=C(C(=C2C(=O)O1)C)O)O)OC</smiles> is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite, an antiviral agent and a Penicillium metabolite. It is a member of 2-benzofurans, a gamma-lactone, a member of catechols and an ether.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> is 2''-galloylhyperin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C2C(C3(C(C4C(CC3O)C5(C(=CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)C)C(O)C6OC8OC(C(O)C(O)C8O)C)CO)CC5)C)C2)C)C(C19OC(O)C(CC9)C)C</smiles> is Spirostane + 2o, -2h, o-hex-dhex-dhex. It is also related to or classified as steroid saponin.
The molecule <smiles>CC1=C(C(CCC1)(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)/CCCC(C)(C)O)/C)/C</smiles> is a carotenol that is 1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a gamma-carotene.
The molecule <smiles>O=C1C(=CO[C@@]2([C@@]1([C@H]3[C@@H](C[C@@H](C)CC3)C=C2)C)C)/C=C/C(=O)[C@@]4([C@@](O)(C=C[C@@H]5[C@@H]4CC[C@H](C5)C)C)C</smiles> is Subnudatone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40880. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)C=O</smiles> is the dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons. It has a role as a pesticide, an agrochemical and an allergen.
The molecule <smiles>COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO</smiles> is a diol resulting from hydrolysis of the oxetane ring of AZD1979. It is a diol, a N-acylazetidine, an aromatic ether, an oxadiazole and a tertiary carboxamide. It derives from an AZD1979.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CO)/C)/C</smiles> is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having a hydroxy group at the 8'-position and an (R)-hydroxy substituent at the 3-position.
The molecule <smiles>C(\CCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C</smiles> is an alkapentaene that is henicos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has the role of lipoxygenase inhibitor. It has the role of algal metabolite. It is also related to or classified as alkapentaene .
The molecule <smiles>C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC(=O)C=C(C)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-3(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a member of phenols, a sesquiterpenoid and a ketone.
The molecule <smiles>CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is methyl alpha-D-arabinoside. It is also related to or classified as alpha-D-arabinoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(CC)C</smiles> is an alkylglucosinolate that is the conjugate base of glucocochlearin. It is also related to or classified as alkylglucosinolate.
The molecule <smiles>C(C(=O)C(=O)[O-])P(=O)(O)[O-]</smiles> is a monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the phosphonate OH groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(1-). It is a conjugate base of a 3-phosphonopyruvic acid. It is a conjugate acid of a 3-phosphonatopyruvate(3-).
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-40885. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](CC3=O)OC)C)O)C(=C)C(=O)O2</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, a secondary alcohol, an organic heterotricyclic compound, a pseudoguaianolide and an ether.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=2C=CC=CC2</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of gluconasturtiin(1-). It is also related to or classified as benzenes, aralkylglucosinolic acid.
The molecule <smiles>CC1=CC=C(/C=C\2/CCN=C2)O1</smiles> is A member of the class of pyrrolines that is 1-pyrroline carrying a 5-methyl-2-furanyl)methylene at position 3. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as pyrroline . It is also related to or classified as furans, olefinic compound.
The molecule <smiles>C1=C(C=C(C=C1O)S(=O)(=O)O)O</smiles> is a dihydroxybenzenesulfonic acid that is resorcinol in which the hydrogen meta- to both of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.