jablonkagroup/chebi_20 huggingface dataset:
SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OC
The molecule is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 3,4-dimethoxycinnamoyl group. It has a role as an anti-asthmatic drug, a nephroprotective agent, an anti-allergic agent, a calcium channel blocker, an antineoplastic agent, an aryl hydrocarbon receptor agonist and a hepatoprotective agent. It is a member of cinnamamides, a dimethoxybenzene, an amidobenzoic acid and a secondary carboxamide. It derives from an anthranilic acid.
SMILES: CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=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)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (5Z,8Z,11Z,13E)-15-HETE. It is a conjugate acid of a 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA(4-).
SMILES: C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C
The molecule is a dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. It has a role as a bacterial metabolite, a protein synthesis inhibitor, a neuroprotective agent and an anticoronaviral agent. It is a member of piperidones, a piperidine antibiotic, an antibiotic fungicide, a dicarboximide, a secondary alcohol and a cyclic ketone. It derives from a piperidine-2,6-dione.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(CO)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)O)[C@@H](CO)O)O)O
The molecule is a disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranosyl (Kdo-CH2OH) residue attached at the 4-position. It has a role as an antigen.
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)O)O
The molecule is a member of the class of catechins that is (+)-catechin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a metabolite of (+)-catechin, a major polyphenol found in several fruits and vegetables. It has a role as a plant metabolite. It is a catechin, a polyphenol and a monomethoxybenzene. It derives from a (+)-catechin.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (11R)-11-hydroxylauric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (11R)-11-hydroxylauric acid. It is a conjugate acid of an ascr#20(1-).
SMILES: CC(C)(C(C(=O)O)N)S
The molecule is an alpha-amino acid having the structure of valine substituted at the beta position with a sulfanyl group. It is a non-proteinogenic alpha-amino acid and a thiol.
SMILES: C(CCCCCO)CCCC/C=C/C(=O)O
The molecule is an omega-hydroxy fatty acid that is tridecanoic acid that has been dehydrogenated to introduce a trans double bond at the 2-3 position and in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O
The molecule is a disaccharide consisting beta-D-glucosyl and D-gluconic acid residues joined by a (1->4)-linkage. It has a role as a metabolite. It is a disaccharide and a carbohydrate acid. It derives from a cellobiose. It is a conjugate acid of a cellobionate.
SMILES: CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F
The molecule is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control a range of pathogens especially Rhizoctonia spp. on rice, turf and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether, a member of (trifluoromethyl)benzenes and a benzanilide fungicide.
SMILES: C[C@H]1C/C=C\\C(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O)O
The molecule is a macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a NF-kappaB inhibitor and a fungal metabolite. It is a macrolide, a member of resorcinols, a secondary alcohol and a secondary alpha-hydroxy ketone.
SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor.
SMILES: CC1([C@H]([C@@H]1C(=O)[O-])C=C(Cl)Cl)C
The molecule is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
SMILES: CCCCCCCCCCCCCCCC[C@@H](C(=O)O)O
The molecule is an optically active form of 2-hydroxyoctadecanoic acid having (S)-configuration. It is a 2-hydroxyoctadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyoctadecanoate.
SMILES: CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid.
SMILES: C[NH+]1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)C=C4
The molecule is the conjugate acid of morphinone arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a morphinone.
SMILES: C[C@]12CC[C@@H]([C@@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)O)C(C)(C)O
The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 7, 15 and 22 respectively (the 7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a triol.
SMILES: CCC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)[O-])O
The molecule is the conjugate base of alpha-mycolic acid type-3 (V). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal cis-cyclopropyl group in the meromycolic chain.
SMILES: CN(C)CC1=CNC2=CC=CC=C21
The molecule is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has a role as a plant metabolite, a serotonergic antagonist, an antiviral agent and an antibacterial agent. It is an aminoalkylindole, an indole alkaloid and a tertiary amino compound. It is a conjugate base of a gramine(1+).
SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
The molecule is a compound whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus, common to ubiquinones; and a side chain of seven isoprenoid units.
SMILES: C=CCCC(=NO)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.
SMILES: C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
The molecule is an aporphine alkaloid that exhibits anti-cancer, trypanocidal and antiplasmodial activites. It has a role as an antineoplastic agent, a trypanocidal drug and an antiplasmodial drug. It is an oxacycle, an organic heteropentacyclic compound and an aporphine alkaloid. It derives from a hydride of an aporphine.
SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)O)OC
The molecule is a methoxycinnamic acid that is trans-cinnamic acid substituted by methoxy groups at positions 3' and 4' respectively. It derives from a trans-cinnamic acid.
SMILES: C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
The molecule is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.
SMILES: C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
The molecule is a C19-gibberellin, initially identified in Gibberella fujikuroi. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A1(1-).
SMILES: CCCCC/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-]
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J2. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin J2.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylcholine O-42:3 in which teh alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine O-42:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gamma-linolenic acid.
SMILES: C1=CC(=CC=C1[N+]#N)[As](=O)(O)[O-]
The molecule is the aromatic diazonium ion that is diazotised 4-aminophenylarsonic acid. It has a role as a hapten. It derives from a phenylarsonate(1-).
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. It contains a palmityl group. It derives from an arachidonic acid. It is a conjugate acid of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
SMILES: CCC(C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
The molecule is a limonoid that is the 2',3'-dihydro derivative of salannin. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a salannin.
SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O
The molecule is a benzimidazole that is benzimidazol-2-one substituted at position 4 by a 3-(tert-butylamino)-2-hydroxypropoxy group. It has a role as a beta-adrenergic antagonist. It is a member of benzimidazoles, an aromatic ether, a secondary amino compound and a secondary alcohol.
SMILES: CCCCC/C=C\\C=C\\C(C/C=C\\CCCCCCC(=O)O)OO
The molecule is a hydroperoxyicosatrienoic acid that is (8Z,12E,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 11. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,12E,14Z)-11-hydroperoxyicosatrienoate.
SMILES: CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a tridecaprenyl diphosphate having two (E)- and ten (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tridecaprenyl diphosphate(3-).
SMILES: C1=CC=C(C=C1)/C=C/C(=O)O
The molecule is a monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has a role as a plant metabolite. It is a member of styrenes and a member of cinnamic acids. It is a conjugate acid of a cinnamate.
SMILES: CCC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)CC)C)OC(=O)C)C
The molecule is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an acetate ester, an organic heterotetracyclic compound, a member of pyridines and a sesquiterpenoid.
SMILES: C(CCN)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
The molecule is a polyamide that is an oligo-L-lysine derivative in which four of the lysine residues carry adipic acid, which is linked via one of the carboxy groups to the epsilon-amino function. It is used as a haptenic carrier. It contains a L-lysine residue.
SMILES: CCCCCCCCCCCCCCCC[C@H](C(=O)[O-])O
The molecule is a 2-hydroxyoctadecanoate that has R configuration. The conjugate base of (R)-2-hydroxyoctadecanoic acid. It is a conjugate base of a (R)-2-hydroxyoctadecanoic acid. It is an enantiomer of a (S)-2-hydroxyoctadecanoate.
SMILES: CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O)O)O
The molecule is a DiHETE that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHETE(1-).
SMILES: CCCCCCCCOC(=O)C
The molecule is the acetate ester of octan-1-ol. It has a role as a plant metabolite. It derives from an octan-1-ol.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC/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
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#37-CoA; major species at pH 7.3. It is a conjugate base of an oscr#37-CoA.
SMILES: C(C=O)[C@@H](C(=O)[O-])N
The molecule is an alpha-amino-acid anion that is the conjugate base of L-aspartic 4-semialdehyde, arising from deprotonation of the carboxy group. It derives from a L-aspartate(1-). It is a conjugate base of a L-aspartic 4-semialdehyde.
SMILES: CC1=C(N(C(=N1)[C@H](C)N)CC(=O)O)O
The molecule is a hydroxyimidazole that has an imidazole core with carboxymethyl, 1-aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively (the S enantiomer). It is a primary amino compound, a hydroxyimidazole, a member of imidazoles and a monocarboxylic acid.
SMILES: C1[C@H](N=C(N1)N)[C@@H]([C@@H](C(=O)O)N)O
The molecule is a non-proteinogenic L-alpha-amino acid that is L-serine substituted at position 3 by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a non-proteinogenic L-alpha-amino acid, a L-arginine derivative and a L-histidine derivative. It is a conjugate base of a (3S)-3-hydroxy-L-enduracididine(1+).
SMILES: CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC
The molecule is a monoterpenoid indole alkaloid with formula C22H28N2O3, isolated from several plant species. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-voacangine(1+).
SMILES: C(CC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)O)CC(=O)[O-]
The molecule is an icosanoid anion that is the conjugate base of 5,20-di-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an icosanoid anion, a polyunsaturated fatty acid anion, an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 5,20-diHEPE.
SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
The molecule is a tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein. It has a role as an antimutagen and a plant metabolite. It derives from a scutellarein.
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4
The molecule is a first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
The molecule is an aminotrisaccharide that is N-acetyllactosamine in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranosyl derivative. It is a member of acetamides and an amino trisaccharide. It derives from a N-acetyllactosamine.
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO
The molecule is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 27-hydroxy steroid, a primary alcohol and an epoxy steroid.
SMILES: C1=CC(=C(C(=C1)Cl)O)O
The molecule is a chlorocatechol that is catechol in which the hydrogen adjacent to one of the hydroxy groups is replaced by a chlorine. It is a member of monochlorobenzenes and a chlorocatechol.
SMILES: C1=CC(=C(C=C1/C=C\\C(=O)O)O)O
The molecule is the cis-isomer of caffeic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate acid of a cis-caffeate.
SMILES: C(CNC(=S)[S-])NC(=S)[S-].[Zn+2]
The molecule is a polymeric complex of zinc with the ethylene bis(dithiocarbamate) anionic ligand. Formerly used as an agricultural fungicide for the control of downy mildews and rusts, its use is no longer permitted in the US or the EU. It has a role as an antifungal agrochemical. It is a macromolecule, a zinc coordination entity and a dithiocarbamate salt. It contains an ethylenebis(dithiocarbamate).
SMILES: C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O
The molecule is an organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant, an environmental contaminant, a xenobiotic and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane-like compound and a member of cyclopropanes. It is a conjugate base of a naltrexone(1+).
SMILES: C(CC(=O)O)[C@@H](C(=O)O)N=CN
The molecule is the N-formimidoyl derivative of L-glutamic acid It is a L-glutamic acid derivative and a dicarboxylic acid. It is a conjugate acid of a N-formimidoyl-L-glutamate(2-) and a N-formimidoyl-L-glutamate(1-).
SMILES: C1[C@@H](NCC1O)C(=O)O
The molecule is the D-stereoisomer of 4-hydroxyproline. It is a D-proline derivative and a 4-hydroxyproline. It is an enantiomer of a 4-hydroxy-L-proline.
SMILES: CCCCCCCC/C(=C\\CCCCCCCC(=O)O)/[N+](=O)[O-]
The molecule is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 10. It has a role as a human metabolite. It is a long-chain fatty acid, a nitro fatty acid and a monounsaturated fatty acid. It derives from an elaidic acid.
SMILES: C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@@H]3CCCC4
The molecule is a quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has a role as a plant metabolite.
SMILES: C/C=C/C1=C(C(=O)C2=C(O1)[C@H](NC2=O)O)O
The molecule is a member of the class of pyranopyrroles that is 2-[(1E)-prop-1-en-1-yl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione carrying two additional hydroxy substituents at positions 3 and 7. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite, a marine metabolite and an antioxidant. It is a pyranopyrrole, a gamma-lactam, an enol, a secondary alcohol and a cyclic ketone.
SMILES: CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)OC)OC(=O)C)/C)/C)C
The molecule is a class II yanuthone that is yanuthone X2 in which the hydroxy group at position 4 of the 5,6-epoxycyclohex-2-en-1-one core has been converted to the corresponding acetate ester. Like yanuthone X2, yanuthone X1 has been isolated from the filamentous fungus Aspergillus niger, but shows much lower antifungal activity towards the pathogenic yeast Candida albicans than yanuthone X2 (IC50 >100 muM for yanuthone X1, compared with = 51.7 +-4.7 muM for yanuthone X2). It has a role as an Aspergillus metabolite. It is a class II yanuthone, an enol ether and an acetate ester. It derives from a yanuthone X2.
SMILES: CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl
The molecule is a monohydroxyquinoline that is quinolin-8-ol which is substituted by a methyl group at position 2 and by chlorine at positions 5 and 7. An antifungal and antibacterial, it was formerly used for topical treatment of skin conditions and vaginal infections. It has a role as an antibacterial drug, an antiseptic drug and an antiprotozoal drug. It is an organochlorine compound and a monohydroxyquinoline.
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]([C@@H](O[C@@H]([C@H]3O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O)O)NC(=O)C)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O
The molecule is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues linked sequentially (1->3), (1->3) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenol diphosphate compound having nineteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
SMILES: C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
The molecule is a tetrachlorobiphenyl in which the chlorines are positions at positions 2, 3, 4, and 4'. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes.