mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCC\C=C/CCCCCCCCCCCC=C</smiles> is an unbranched nineteen-carbon alkadiene with a double bond between C-1 and C-2 and a cis-double bond between C-14 and C-15. It is also related to or classified as alkadiene .
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c2ccccc2)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]3([H])O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H](CO)O[C@@]([H])(O[C@@H]4[C@@H](O[C@]5([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]5OC(=O)\C=C\c5ccccc5)[C@H](C)O[C@@]([H])(O[C@H]5[C@H](C)O[C@@]6([H])O[C@@H]7[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]7O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]6[C@@H]5O)[C@@H]4OC(=O)CCCCCCCCCCC)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is purgin I. It has the role of metabolite. It is also related to or classified as oligosaccharide . It is also related to or classified as dodecanoate ester .
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)NP(=O)([O-])[O-]</smiles> is conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N(omega)-phospho-L-arginine.
The molecule <smiles>[H][C@@](COC(=O)CCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are 7Z-hexadecenoyl and 5Z,8Z,11Z,14Z-icosatetraenoyl respectively. It has the role of mouse metabolite. Its functional parent is arachidonic acid. Its functional parent is (Z)-hexadec-7-enoic acid. It is also related to or classified as phosphatidylcholine 36:5 .
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)\C=C\c2ccccc2)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]3([H])O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)[C@H](OC(=O)CCCCCCCCC)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is purginoside II. It has the role of metabolite. It is also related to or classified as oligosaccharide . It is also related to or classified as hexanoate ester .
The molecule <smiles>C1[C@@H]([C@H](C(=O)[C@H]([C@H]1NC2=CC=C(C=C2)[N+](=O)[O-])O)O)CO</smiles> is a secondary amino compound, a substituted aniline, a C-nitro compound, a cyclic ketone, a triol and a secondary alpha-hydroxy ketone.
The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)O</smiles> is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has a role as a human xenobiotic metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dihydroxybenzoate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC=C</smiles> is an unbranched nineteen-carbon alkene with one double bond between C-1 and C-2. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as alkene .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O[C@]2([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]3([H])O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)[C@@H]1OC(=O)CCCCCCCCC</smiles> is purginoside I. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4'. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is a member of chalcones and a member of phenols.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4.
The molecule <smiles>CC(=O)NCCC[C@H](N)C(O)=O</smiles> is an N(5)-acyl-L-ornithine in which the the acyl group is specified as acetyl. It is also related to or classified as N(5)-acetylornithine . It is also related to or classified as N(5)-acyl-L-ornithine . It is also related to or classified as acetyl-L-ornithine .
The molecule <smiles>CCCCCCCCCCCCCCCC=C</smiles> is an unbranched seventeen-carbon alkene with one double bond between C-1 and C-2. It is produced by the Carrion beetles. It has the role of pheromone. It has the role of animal metabolite. It is also related to or classified as alkene .
The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCNC(=O)C[C@@H](N)CCCN)NC(C)=O</smiles> is Nbeta-acetylstreptothricin E. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 38:5 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine. It is a tautomer of a 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine.
The molecule <smiles>CC[C@H](C(=O)O)N</smiles> is an optically active form of alpha-aminobutyric acid having D-configuration. It is an alpha-aminobutyric acid and a D-alpha-amino acid. It is an enantiomer of a L-alpha-aminobutyric acid.
The molecule <smiles>[H][C@@](COC(=O)CCCCC\C=C/CCCCCCCC)(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 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are 7Z-hexadecenoyl and 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl respectively. It is also related to or classified as phosphatidylcholine 38:7 .
The molecule <smiles>[H][C@]12NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)=N[C@]1([H])C(=O)NC[C@H]2O</smiles> is streptothricin E. It has the role of metabolite. It is also related to or classified as amino sugar.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol. It has a role as a mouse metabolite and a human metabolite. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>CC(C)=CCc1ccc(O)c2c1oc1cc(C)c3OC[C@@H]([C@@H](O)c3c1c2=O)C(C)=C</smiles> is A pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. A secondary metabolite produced by Aspergillus nidulans. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as cyclic ketone, pyranoxanthene.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN</smiles> is (-)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoylstreptothricin E. It has the role of metabolite. It is also related to or classified as amino sugar.
The molecule <smiles>C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-L-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-L-tagatose 6-phosphate. It is an enantiomer of a keto-D-tagatose 6-phosphate(2-).
The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group. It is a conjugate acid of a phenylalanine.
The molecule <smiles>C(=O)(O)CCC=1OC(C(=C(C1)O)C(=O)C)=O</smiles> is an oxo monocarboxylic acid that is propionic acid carrying a 3-acetyl-4-hydroxy-2-oxo-2H-pyran-6-yl group at position 3; it is produced by the fungus Aspergillus oryzae. It has the role of fungal metabolite. It is also related to or classified as oxo monocarboxylic acid, methyl ketone, 2-pyranones, aromatic ketone.
The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O</smiles> is (+)-(2S,3S,4R,7alpha)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F. It has the role of metabolite. It is also related to or classified as amino sugar.
The molecule <smiles>CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function. It has the role of human metabolite. It is also related to or classified as HPETE anion.
The molecule <smiles>CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4</smiles> is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of morpholines and a member of pyrrolidin-2-ones.
The molecule <smiles>C(/C(=C/C1=CC=C(C=C1)I)/S)(O)=O</smiles> is an organoiodine compound that is acrylic acid in which the vinylic hydrogens at positions 2 and 3 are replaced by mercapto and 4-iodophenyl groups respectively (the Z geoisomer). It has the role of apoptosis inhibitor. It has the role of calpain inhibitor. Its functional parent is trans-cinnamic acid.  It is also related to or classified as organoiodine compound . It is also related to or classified as cinnamic acids, thioenol.
The molecule <smiles>[H][C@]12N\C(N[C@@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O</smiles> is (-)-(2R,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F. It has the role of metabolite. It is also related to or classified as amino sugar.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is a CMP-N-acyl-beta-neuraminic acid in which the N-acyl group is glycoloyl. It has a role as a mouse metabolite. It is a conjugate acid of a CMP-N-glycoloyl-beta-neuraminate(2-).
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2CO)(C)C</smiles> is a tricyclic triterpenoid that is pentalenene in which one of the hydrogens of the allylic methyl group is substituted by a hydroxy group. It is a primary alcohol and a sesquiterpenoid. It derives from a pentalenene.
The molecule <smiles>C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1</smiles> is A pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety. Its functional parent is sarcinapterin. It is a conjugate acid of tatiopterin(5-). It is also related to or classified as pterins.
The molecule <smiles>[H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O)[C@H](O)CN</smiles> is (+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F acid. It has the role of metabolite. It is also related to or classified as amino sugar.
The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)/C)O</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, an acetate ester, an epoxide, a secondary alcohol and a macrocycle.
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)CC4=CC=CC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C</smiles> is A methanopterin derivative in which the methanopterin is modified by amide formation with L-glutamic acid. It is a conjugate acid of sarcinapterin(4-). It is also related to or classified as methanopterins.
The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O</smiles> is (-)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F. It has the role of metabolite. It is also related to or classified as amino sugar.
The molecule <smiles>N[C@@H](CS)C(O)=O</smiles> is an optically active form of cysteine having L-configuration. It has the role of flour treatment agent. It has the role of EC 4.3.1.3 (histidine ammonia-lyase) inhibitor. It has the role of human metabolite. It is a conjugate acid of L-cysteinate(1-). It is also related to or classified as cysteine . It is also related to or classified as L-alpha-amino acid . It is also related to or classified as serine family amino acid, proteinogenic amino acid.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C(=C2C=CSC2=C1O)O)SC</smiles> is a 1-benzothiophene that is 1-benzothiophene-4,7-diol bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of hydroquinones.
The molecule <smiles>C1CC(C1)C(=O)NC[C@H]2[C@H]([C@@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=[O+][Fe-3]2345ON1CCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(C)=[O+]3)NC(=O)[C@H](CCCN(O4)C(C)=[O+]5)NC1=O</smiles> is A member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide cyclo(glycyl-L-serylglycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl). It has the role of metabolite. It is also related to or classified as ferrichromes .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](C[C@]12C)OC(C)=O)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1</smiles> is A withanolide that is (22R,25S)-22,26-epoxycholest-4-en-26-one substituted by an oxo group at position 3 and an alpha-acetoxy group at position 11. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent. It has the role of coral metabolite. It is also related to or classified as delta-lactone .  It is also related to or classified as acetate ester .  It is also related to or classified as enone . It is also related to or classified as organic heterotetracyclic compound, cholestanoid, withanolide.
The molecule <smiles>CCC(CCCCCCC[C@@H]1CC[C@H]([C@H](N1)CO)O)O</smiles> is a piperidine alkaloid that is a hydroxypiperidine with a hydroxy group at position C-3, a hydroxymethyl group at C-2, and an 8-hydroxydecyl group at C-6. It has a role as a metabolite. It is a hydroxypiperidine and a piperidine alkaloid.
The molecule <smiles>C[C@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> is 5,6,7,8-Tetrahydrobiopterin in which the 1,2-dihydroxypropyl side-chain has L-erythro-configuration. It is also related to or classified as 5,6,7,8-tetrahydrobiopterin .
The molecule <smiles>CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2</smiles> is an imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism. It has the role of anticonvulsant. It is also related to or classified as imidazolidine-2,4-dione.
The molecule <smiles>B([C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O.Cl</smiles> is a hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It contains an Ac-(D)Phe-Pro-boroArg-OH(1+).
The molecule <smiles>NS(=O)(=O)c1ccc(cc1)N=O</smiles> is A sulfonamide that is benzenesulfonamide bearing a nitroso substituent at position 4. It has the role of allergen. It has the role of hapten. It is also related to or classified as sulfonamide . It is also related to or classified as nitroso compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12COC(C)=O)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1</smiles> is A  withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent. It has the role of coral metabolite. It is also related to or classified as delta-lactone .  It is also related to or classified as acetate ester .  It is also related to or classified as enone . It is also related to or classified as organic heterotetracyclic compound, cholestanoid, withanolide.
The molecule <smiles>OC(=O)C1=CC(=NC=C1)C(O)=O</smiles> is A pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 4. It is a conjugate acid of lutidinate(1-). It is also related to or classified as pyridinedicarboxylic acid.
The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)I)CC(=O)O</smiles> is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by iodo, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has a role as an antigen. It is an organoiodine compound, a member of 2-nitrophenols and a member of phenylacetic acids. It is a conjugate acid of a (4-hydroxy-5-iodo-3-nitrophenyl)acetate.
The molecule <smiles>COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC</smiles> is a mixture of (E)- and (Z)-dimethomorph in an unspecified ratio. It is used as a systemic fungicide used on vines, potatoes, and greenhouse crops; only the Z isomer has fungicidal activity. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains an (E)-dimethomorph and a (Z)-dimethomorph.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1</smiles> is A  withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3. Isolated from Paraminabea acronocephala,it exhibits  anti-inflammatory activity. It has the role of anti-inflammatory agent. It has the role of coral metabolite. It is also related to or classified as delta-lactone .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as organic heterotetracyclic compound, cholestanoid, withanolide.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allocholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allocholoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A N-hexadecenoylsphingosine-1-phosphocholine in which the amino group of sphingosine is in amide linkage with a 9Z-hexadecenoyl fatty acid. It has the role of mouse metabolite. It is also related to or classified as N-hexadecenoylsphingosine-1-phosphocholine .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12COC(C)=O)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1</smiles> is A  withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent. It has the role of coral metabolite. It is also related to or classified as delta-lactone .  It is also related to or classified as acetate ester .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as organic heterotetracyclic compound, ergostanoid, withanolide.
The molecule <smiles>CC1=CC(=O)N(O)C(=C1)C1=CC=CC=C1</smiles> is 6-Phenyl-4-methyl-1-hydroxypyridin-2(1H)-one. It is also related to or classified as benzenes, cyclic hydroxamic acid, pyridone.
The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)O)C)C(=O)C2=C</smiles> is an ent-kaurane diterpenoid that is ent-kaur-16-ene substituted by an alpha-hydroxy group at position 1, beta-acetoxy groups at positions 3 and 6a and oxo groups at positions 11 and 15. Isolated from Isodon excisus and Rabdosia inflexa,it acts as an aromatase inhibitor. It has a role as a metabolite and an EC 1.14.14.14 (aromatase) inhibitor. It is an ent-kaurane diterpenoid, an acetate ester, a cyclic ketone, a bridged compound and a secondary alcohol.
The molecule <smiles>[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the N-acyl group is specified as tetradecanoyl (myristoyl). It has the role of mouse metabolite. Its functional parent is tetradecanoic acid. It is also related to or classified as sphingomyelin d18:1 . It is also related to or classified as sphingomyelin 32:1 .
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A gallocatechin  that has (2R,3S)-configuration. It is found in green tea and bananas. It has the role of antioxidant. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as gallocatechin.