mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC</smiles> is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen atom of the hydroxy group is replaced by a 3-methyl-4-(methylsulfanyl)phenyl group. It exhibits acaricidal and insecticidal activities. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an avicide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It derives from a 4-(methylsulfanyl)-m-cresol.
The molecule <smiles>CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of a 1,3,4-thiadiazole nucleus with a methyl substituent at C-5 and a 4-aminobenzenesulfonamido group at C-2. It has a role as an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antiinfective agent and a drug allergen. It is a sulfonamide, a member of thiadiazoles and a sulfonamide antibiotic.
The molecule <smiles>C1=CC(=CC=C1/C=C\\2/C(=O)C3=C(O2)C=C(C=C3)O)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6 and 4' respectively. It has a role as a plant metabolite. It derives from an aurone.
The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=O)O)CCO</smiles> is a monoterpenoid that is (2E)-oct-2-enoic acid substituted by hydroxy group at position 8 and methyl groups at positions 2 and 6 respectively (the 6R stereoisomer). Isolated from the Chinese herb Cistanche salsa, It exhibits anti-osteoporotic activity. It has a role as a metabolite and a bone density conservation agent. It is a monoterpenoid and a hydroxy monocarboxylic acid.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(OC2=O)(C)C</smiles> is a butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.
The molecule <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from N-acetyl-L-seryl and L-aspartic acid residues. Its functional parent is L-aspartic acid. Its functional parent is N-acetyl-L-serine. It is a conjugate acid of N-acetyl-L-seryl-L-aspartate(2-). It is also related to or classified as dipeptide .
The molecule <smiles>CC1(CCN1C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N)C</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 2,2-dimethylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino group and the amino terminus of Lys-Pro; major species at pH 7.3. It is a conjugate acid of Lys-Pro. It is also related to or classified as peptide cation.
The molecule <smiles>O=C1OC(C2=CC(OC)=C(OC)C(=C2)OC)=CC3=C1C[C@]4(O)[C@@]56C(=O)CC(C([C@]5(O)CC[C@]4(O3)C)(C)C)OC6</smiles> is Territrem B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl</smiles> is a dichlorobiphenyl carrying chloro groups at positions 4 and 4' respectively. It is a dichlorobiphenyl and a member of monochlorobenzenes.
The molecule <smiles>C[N+](C)([11CH3])CCO</smiles> is a choline in which one of the methyl carbons is replaced by an (11)C isotope. An intravenous radioactive diagnostic agent used (in the form of its chloride salt) as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive imaging agent and a radioactive tracer. It is a member of cholines and an (11)C-modified compound.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCC</smiles> is a glycolipid that consists of 1,2-diacyl-sn-glycerol having dodecanoyl as the acyl groups and an alpha-D-galactosyl-(1->6)-beta-D-galactosyl residue attached at position 3. It is a glycoglycerolipid and a disaccharide derivative.
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(CCC(=O)C7)C)O)O)C</smiles> is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxocholoyl-CoA(4-).
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of steviol, obtained by deprotonation of the carboxy group. It is a conjugate base of a steviol.
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]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is an undecaasaccharide derivative in which two alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino oligosaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> is LSM-41373. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper. It has a role as a plant metabolite, a volatile oil component and a non-polar solvent.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@H]1O</smiles> is an organic cation obtained by protonation of the amino groups of 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose. It is a conjugate acid of 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C)OC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.
The molecule <smiles>C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F</smiles> is a dihydroxy monocarboxylic acid that is (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid in which the two hydroxy groups are located at positions 3 and 5 (the 3R,5S-stereoisomer). Used as its calcium salt for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a member of quinolines, a dihydroxy monocarboxylic acid, a member of cyclopropanes, a statin (synthetic) and a member of monofluorobenzenes. It is a conjugate acid of a pitavastatin(1-).
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranoside.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (6R,7S,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1(OC([C@]2([C@](C=C1)([C@]3([C@H](CC2)C)O[C@@]45[C@@](C3)(C)[C@H]([C@@]6([C@@H]([C@](O4)(OC6=O)C)O5)[H])C)CO)[H])(C)C)=O</smiles> is novofumigatonin.    It is also related to or classified as ortho ester . It is also related to or classified as organic heteropolycyclic compound, cyclic ketone, meroterpenoid.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-]</smiles> is a chlorophenoxyacetate anion that is the conjugate base of (2,4-dichlorophenoxy)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2,4-D.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O</smiles> is A UDP-N-acetylmuramoyl-L-alanyl-D-glutamate in which the muramoyl fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-). It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid .
The molecule <smiles>C/C(=C/C[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/C=C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at C-12 and C-14 (the former with Z-stereochemistry) and carries a hydroxy group at position C-8. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.
The molecule <smiles>CC(=O)Nc1ccc(cc1)C(O)=O</smiles> is A amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. Its functional parent is 4-aminobenzoic acid. It is a conjugate acid of 4-acetamidobenzoate. It is also related to or classified as amidobenzoic acid.
The molecule <smiles>C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC=C(C=C2)O</smiles> is a lignan that consists of buta-1,3-diene substituted by 4-hydroxybenzyl groups at positions 2 and 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan and a member of phenols.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-41382. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(SN=N1)C2=NNC3N2N=C(S3)C(Cl)(Cl)Cl</smiles> is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a 4-methyl-1,2,3-thiadiazol-5-yl group at position 3 and by a trichloromethyl group at position 6. It is a fungicide with a wide spectrum of activity and inhibits the enzymatic activity of pyruvate kinase. It has a role as a fungicide and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of thiadiazoles, an organochlorine compound and a triazolothiadiazole.
The molecule <smiles>C1(OC([C@]2([C@](CC1)([C@]3([C@H](CC2)C)OC=4[C@](C3)([C@H]([C@@H](C(C4C)=O)C(=O)OC)C)C)C)[H])(C)C)=O</smiles> is asnovolin A. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, cyclic ketone, meroterpenoid.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2. It has a role as a coenzyme. It is a tricarboxylic acid anion, a dialkyl phosphate anion, a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate base of a coenzyme gamma-F420-2.
The molecule <smiles>CN1CCCC(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-41298. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)O)CO</smiles> is a 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group. It has a role as a general anaesthetic, a GHB receptor agonist, a sedative and a neurotoxin. It is a 4-hydroxy monocarboxylic acid and a hydroxybutyric acid. It derives from a butyric acid. It is a conjugate base of a 4-hydroxybutyrate.
The molecule <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O</smiles> is A tripeptide composed of glycine, L-leucine and L-methioninamide joined in sequence by peptide linkages. It is a C-terminal fragment of substance P. Its functional parent is glycine. Its functional parent is L-leucine. Its functional parent is L-methioninamide. It is also related to or classified as tripeptide .
The molecule <smiles>C1C[NH2+]C[C@H]1OC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)O[C@H]4CC[NH2+]C4)C5=CC=C(C=C5)F)C6=CC(=C(C=C6)F)F</smiles> is an ammonium ion derivative that is the conjugate acid of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide, obtained by the protonation of the two pyrrolidine moieties. It is the major microspecies at pH 7.3. It is a conjugate acid of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide.
The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(C=CC(=O)O5)C</smiles> is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a butenolide and a cyclic terpene ketone.
The molecule <smiles>CC1=CC(=CC(=C1N)S(=O)(=O)[O-])C(=C2C=CC(=[NH+]C3=CC=C(C=C3)S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of NSC 56820 with 2 mol eq. of sodium hydroxide. It is used as a histological stain for collagen and in Mallory's method for connective tissue. It has a role as a histological dye. It contains a NSC 56820(2-).
The molecule <smiles>CC1=C2C(=CC=C1CNC3=CC(OC)=C(C(=C3)OC)OC)N=C(N=C2N)N</smiles> is trimetrexate. It has the role of antifungal drug. It is also related to or classified as quinazolines.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-41312. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C2CC[C@@]3(CCC=C([C@H]3C[C@@H](C2(C)C)CC1)C)C</smiles> is a diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions. It derives from a hydride of a taxane.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-41386. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C\C=C\C=C\C=C/CC\C=C\C=C\C(=O)NCC(C)C</smiles> is an enamide obtained by the formal condensation of 2-methylpropanamine with tetradeca-2,4,8,10,12-pentaenoic acid (the 2E,4E,8Z,10E,12E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It has the role of plant metabolite. Its functional parent is 2-methylpropanamine. It is also related to or classified as secondary carboxamide . It is also related to or classified as enamide .
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](CN)O)O)O</smiles> is a CMP-sugar having 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid. It is a conjugate acid of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-).
The molecule <smiles>[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@@](C)(OC)[C@]21[H])C(C)C</smiles> is epicubebol methyl ether. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-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](C(=O)O)O.C[C@@H](C(=O)O)O</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-lactic acid. It has a role as a food acidity regulator. It contains a (S)-lactic acid and a (R)-lactic acid. It is a conjugate acid of a lactate.
The molecule <smiles>CC12C3C(C1NC(=O)NC2=O)NC(=O)N=C3N</smiles> is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,7(3H)-trione carrying additional methyl and amino substituents at positions 4a and 5 respectively. It has a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C</smiles> is an ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8. It is a conjugate base of an agroclavine(1+).
The molecule <smiles>C\C=C\C=C\C=C\CC\C=C\C(=O)NCC(C)C</smiles> is an enamide obtained by the fromal condensation of 2-methylpropanamine with  dodeca-2,6,8,10-tetraenoic acid (the 2E,6E,8E,10E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It has the role of plant metabolite. Its functional parent is 2-methylpropanamine. It is also related to or classified as secondary carboxamide . It is also related to or classified as enamide .
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@H]1[C@@H](C(=O)N/C(=C/Cl)/C(=O)N[C@@H](CC2=C(O1)CC(C2=O)O)C(=O)O)NC(=O)[C@H]([C@@H](CCCN)O)NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O</smiles> is a heterodetic cyclic peptide produced by the fungus Cochliobolus victoriae that is required for pathogenicity in the organism It has a role as a mycotoxin. It is a heterodetic cyclic peptide, an organochlorine compound and a secondary alpha-hydroxy ketone.
The molecule <smiles>[H][C@@]12CC[C@]34O[C@@H]3[C@@]([H])(OC4=O)c3c(C)coc3C[C@]1(C)O2</smiles> is linderadin. It has the role of metabolite. It is also related to or classified as dioxanes.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC</smiles> is (3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-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]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. 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(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O</smiles> is a phlorotannin that is oxanthrene-1,3,6,8-tetrol substituted by a 3,5-dihydroxyphenoxy moiety at position 4. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It derives from a phloroglucinol.
The molecule <smiles>O([C@@H]1[C@H](OC(O)[C@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an aminotrisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been glycosylated by a beta-D-galactopyranosyl group and a beta-D-glucopyranosyl group, respectively. Its functional parent is beta-D-Glcp-(1->6)-D-GlcpNAc. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as beta-D-galactoside . It is also related to or classified as acetamides, amino sugar, amino trisaccharide.
The molecule <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)ccc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 3, a methoxy group at position 9 and a prenyl group at position 10. Isolated from  Erythrina glauca and Erythrina stricta, it exhibits anti-HIV-1 activity. It has the role of metabolite. It has the role of anti-HIV-1 agent. It is also related to or classified as pterocarpans . It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C[C@@H](O5)C(C)(C)O)O)C</smiles> is an extended flavonoid that is the 2R*-diastereomer of nigrasin C. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
The molecule <smiles>[H][C@]12CCC3=C[C@@]([H])(OC3=O)c3c(C)coc3C[C@]1(C)O2</smiles> is pseudoneolinderane. It has the role of metabolite. It is also related to or classified as butenolide .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CN</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.