mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)OC(=O)Nc1cccc(Cl)c1</smiles> is A carbamate ester that is the isopropyl ester of 3-chlorophenylcarbamic acid. It has the role of herbicide. It has the role of plant growth retardant. It is also related to or classified as carbamate ester, monochlorobenzenes, benzenes.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-).
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation comprising cyanidin(1+) having a beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranosyl residue attached at the 3-position. Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine. It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1</smiles> is A 19-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methyldecanoyl moiety linked to the peptide sequence of 5 amino acids. Isolated from the fermentation broth of marine actinomycete Salinispora arenicola, it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is (3S,4S)-3-hydroxy-4-methyldecanoic acid. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)CC(=O)C)C(=C1)O</smiles> is Hypochromin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC=CC=C4)C=C1</smiles> is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-anilinopyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a pyrazolopyridazine, an aromatic ether, an aminopyrimidine and a substituted aniline.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)[O-])CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)[O-]</smiles> is a 4-androstene-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 4-androstene-3beta,17beta-diol disulfate. It is a conjugate base of a 4-androstene-3beta,17beta-diol disulfate.
The molecule <smiles>CCCC1=C(C(=CC=C1)O)O</smiles> is a member of the class of catechols that is catechol which is substituted by a propyl group at position 3. It is a chemical component in tobacco. It has a role as a bacterial xenobiotic metabolite.
The molecule <smiles>CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl</smiles> is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[2-(1-benzofuran-6-carbonyl)]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with the amino group of 3-(methanesulfonyl)-L-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome). It has a role as an anti-inflammatory drug and a lymphocyte function-associated antigen-1 antagonist. It is a L-phenylalanine derivative, a sulfone, a N-acyl-L-alpha-amino acid, a member of isoquinolines and a member of 1-benzofurans.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)[O-])N)O)O)N</smiles> is a L-alpha-amino acid anion obtained by deprotonation of S-adenosyl-L-homocysteine. It has a role as a fundamental metabolite. It is a conjugate base of a S-adenosyl-L-homocysteine.
The molecule <smiles>CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)NC(C)=O)C(N)=N</smiles> is A member of the class of blasticidins that is blasticidin S in which the side-chain amino group is acetylated. Its functional parent is blasticidin S.   It is also related to or classified as acetamide . It is also related to or classified as blasticidin, guanidines, oxacycle.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is also related to or classified as an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-) . It is also related to or classified as lipid A oxoanion.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCc1cc(O)cc(O)c1O</smiles> is A benzenetriol that is benzene-1,2,4-triol substituted by a (8Z,11Z)-heptadeca-8,11-dien-1-yl moiety at position 6. It is also related to or classified as benzenetriol.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=CC=C2)=O)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C</smiles> is Pseudoxylallemycin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C[C@@H](C(=O)[O-])NC(=O)C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N</smiles> is a dipeptide zwitterion obtained by transfer of two protons from the carboxy to the amino and guanidino groups of beta-Asp-Arg; major species at pH 7.3. It is a tautomer of a beta-Asp-Arg.
The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O</smiles> is an oxo dicarboxylic acid and a N-acyl-amino acid. It derives from a (S)-2-amino-6-oxopimelic acid. It is a conjugate acid of a (S)-2-acetamido-6-oxopimelate(2-).
The molecule <smiles>[H][C@]12CC=C(N1C(=O)C2)C(O)=O</smiles> is A carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam. It is a conjugate acid of (5R)-carbapenem-3-carboxylate. It is also related to or classified as carbapenemcarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCc1cc(O)cc(O)c1OC(C)=O</smiles> is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of radical scavenger. Its functional parent is 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol.  It is also related to or classified as acetate ester . It is also related to or classified as resorcinols.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC4)[C@@H]5[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C5C2)C</smiles> is Graphiumin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CO)N(CCO)CC(=O)O</smiles> is a bicine that is a Good's buffer substance, pKa = 8.35 at 20 ℃. It is a conjugate acid of a [bis(2-hydroxyethyl)amino]acetate. It is a tautomer of a [bis(2-hydroxyethyl)ammonio]acetate.
The molecule <smiles>C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12</smiles> is Bolasterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
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]3C[C@H]([C@@H](O[C@@H]3CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamideo-2,3-dideoxy-beta-D-xylo-hexopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\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)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>OC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> is A secondary alcohol that is diphenylmethanol which carries chloro groups at positions 4 and 4'. It is a metabolite of the insecticide DDT. It has the role of bacterial xenobiotic metabolite. Its functional parent is diphenylmethanol.  It is also related to or classified as secondary alcohol . It is also related to or classified as benzyl alcohols, monochlorobenzenes.
The molecule <smiles>S1C(=NC(=C1)C(=O)O)[C@H](C=CC=CC(C)C)C</smiles> is Myxothiazol S2. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)SCC(=O)O</smiles> is a member of 1,3,4-oxadiazoles, a member of furans and a C-nitro compound. It derives from an acetic acid.
The molecule <smiles>CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1O</smiles> is A benzenetriol that is benzene-1,2,4-triol substituted by a (8Z)-pentadec-8-en-1-yl group at position 6. It is also related to or classified as benzenetriol.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of a beta-D-xylofuranose residue, a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2), (1->4) and (1->4) glycosidic bonds. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is an  3-oxo-Delta(1),Delta(4)-steroid substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is an  anabolic androgenic steroid that has been developed for veterinary use. It is also related to or classified as 17beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as anabolic androgenic steroid.
The molecule <smiles>CN(C)\C=N\c1ccc(Cl)cc1C</smiles> is chlordimeform. It has the role of antifeedant. It is also related to or classified as carboxamidine . It is also related to or classified as formamidine insecticide, formamidine acaricide, monochlorobenzenes.
The molecule <smiles>CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl</smiles> is an  organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has the role of acaricide. It has the role of insecticide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of environmental contaminant. It is also related to or classified as organic thiophosphate, chloropyridine.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C(=O)O)N</smiles> is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group. It has a role as a bacterial xenobiotic metabolite. It is a 2-oxo monocarboxylic acid and a substituted aniline. It derives from a glyoxylic acid. It is a conjugate acid of a 2-aminophenylglyoxylate.
The molecule <smiles>CCCCCC/C=C/CCC/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,11E)-octadecadienoic acid. It is a conjugate acid of a (6Z,11E)-octadecadienoyl-CoA(4-).
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\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)C([O-])=O</smiles> is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1OC(C)=O</smiles> is an acetate ester obtained from the formal condensation of  acetic acid with the hydroxy group at position 1 of 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of radical scavenger. Its functional parent is 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol.  It is also related to or classified as acetate ester . It is also related to or classified as resorcinols.
The molecule <smiles>O=C1C2=C(O)C3=C4O[C@@]5(O)[C@](O)([C@](O)(C(OC)OC)O[C@H]5[C@H](C4=C(C)C=C3C(=C2[C@@H](OC6OC(C(OC(=O)C)C(C6)(O)C)C)C[C@@H]1O)OC)O)CO</smiles> is Trioxacarcin E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CN=CN3)N</smiles> is an L-histidine derivative that is the amide obtained by formal condensation of the carboxy group of L-histidine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-histidine derivative.
The molecule <smiles>O1C(C1C/C=C/CC)C/C=C/CCCCCCCC(OC)=O</smiles> is methyl 12,13-epoxy-9,15-octadecadienoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[C@]12([C@](C([C@@H](O)CC1)(C)C)(CC(=O)[C@@]3([C@@]2(CC\C(\[C@@H]3C)=C/C(OCCN(C)C)=O)[H])[H])[H])C</smiles> is A tricyclic diterpenoid isolated from several plant species of the genus Erythrophleum. It has the role of antihypertensive agent. It has the role of local anaesthetic. It has the role of cardiotonic drug. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It has the role of poison. It has the role of plant metabolite.   It is also related to or classified as enoate ester . It is also related to or classified as organic hydroxy compound, tertiary amino compound, tricyclic diterpenoid.
The molecule <smiles>C/C(=N\\[NH+]=C(N)N)/C=[NH+]/N=C(N)N</smiles> is a guanidinium ion obtained by protonation of the two imino nitrogens of mitoguazone; major species at pH 7.3. It is a conjugate acid of a mitoguazone.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidylcholine where the phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It is also related to or classified as phosphatidylcholine .
The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CCN</smiles> is a primary amino compound that is the 5-hydroxy derivative of tryptamine. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound, a member of phenols, a member of hydroxyindoles and a member of tryptamines. It derives from a tryptamine. It is a conjugate base of a serotonin(1+).
The molecule <smiles>CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-phosphonooxy-(9E)-octadecenoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (9E)-12-(phosphonooxy)octadecenoic acid.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](O)C=COC=C5C2)C</smiles> is (1R,4S,5S,11R,14S,15S)-5,15-dihydroxy-1,11-bis(methylsulanyl)-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)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</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C=CC)C(=O)C</smiles> is LSM-42173. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCCC(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a bacterial metabolite. It is a member of menaquinones and a primary allylic alcohol. It derives from a menaquinone-9.
The molecule <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(O)c1O</smiles> is A benzenetriol that is benzene-1,2,4-triol substituted by a pentadecyl group at position 6. It is also related to or classified as benzenetriol.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-42223. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Cc1ccc2nc3sc(=O)sc3nc2c1</smiles> is A dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. It has the role of agrochemical. It is also related to or classified as quinoxaline antifungal agent, quinoxaline acaricide, dithioloquinoxaline.
The molecule <smiles>C1=CC(=C(C=C1O)C(=O)O)C(=O)O</smiles> is a benzenedicarboxylic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group. It is a benzenedicarboxylic acid and a member of phenols. It derives from a phthalic acid.
The molecule <smiles>CC(=O)NCCCCNC(N)=N</smiles> is A member of the class of guanidines that is agmatine acetylated at the N4-position. Its functional parent is agmatine.  It is also related to or classified as acetamide . It is also related to or classified as guanidines.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-).
The molecule <smiles>CC(=O)NCCS(=O)(=O)O</smiles> is an amino sulfonic acid that is taurine substituted by an acetyl group at the N atom. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a member of acetamides and an organosulfonic acid. It derives from a taurine. It is a conjugate acid of an acetyltaurine(1-).
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@](O)(CO)C[C@H]2C</smiles> is Tanzawaic acid O. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O=C(/C=C(/C(=O)O)\C=C(\C(O)=O)/O)O</smiles> is A 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid having (2Z,4E)-configuration about the C=C double bonds. It is a conjugate acid of (2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-). It is also related to or classified as 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid .
The molecule <smiles>CC1=C2C(=CC=C1)C(=O)C(=C(C2=O)C)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a menaquinone whose side-chain contains six isoprene units in an all-trans-configuration and in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group.. It has a role as a bacterial metabolite. It is a member of menaquinones and an 8-methylmenaquinone.
The molecule <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(O)c1OC(C)=O</smiles> is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-pentadecylbenzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of radical scavenger. Its functional parent is 6-pentadecylbenzene-1,2,4-triol.  It is also related to or classified as acetate ester . It is also related to or classified as resorcinols.
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC5(CCN(CC5)CC(C)C)N=C1c4c3C2=O</smiles> is rifabutin. It has the role of antitubercular agent. It is also related to or classified as rifamycins.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O</smiles> is A GDP-sugar having 4-dehydro-6-deoxy-alpha-D-mannose as the sugar portion. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is GDP-alpha-D-mannose. It is a conjugate acid of GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-). It is also related to or classified as GDP-sugar .
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC3=C(C=C2)C(=O)N(C3=O)C4CCC(=O)NC4=O)O</smiles> is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by a feruloyl group at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is a dicarboximide, a member of isoindoles, a member of piperidones, an enone, a member of phenols and an aromatic ether. It derives from a thalidomide.