mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)O)COC(=O)C)(CCl)O</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a diol.
The molecule <smiles>O(C1C(O)C(O)C(OC1C2=C(O)C3=C(OC(=CC3=O)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4)C=C2O)CO)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7</smiles> is Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)\C=C(/O)C(O)=O</smiles> is A dicarboxylic acid that is butenedioic acid in which the hydrogen at the 2-position is substituted by a hydroxy group. Its functional parent is butenedioic acid. It is a conjugate acid of enol-oxaloacetate.  It is also related to or classified as enol . It is also related to or classified as 2-hydroxy carboxylic acid . It is also related to or classified as dicarboxylic fatty acid, C4-dicarboxylic acid, dicarboxylic acid.
The molecule <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-1-acetyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 3-acyl group. It is a 1-monostearoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-stearoyl-sn-glycerol.
The molecule <smiles>NC1(CC1)C([O-])=O</smiles> is an alpha-amino-acid anion resulting from the deprotonation of the carboxy group of 1-aminocyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylate. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CCCCCCCCCCC[C@@H](CC(=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</smiles> is a long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxytetradecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myristoyl-CoA and a (S)-3-hydroxytetradecanoic acid. It is a conjugate acid of a (S)-3-hydroxytetradecanoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCC[C@@H]1[C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)COC(=O)C)[C@@H](C)O)C(C)C)C)O)C</smiles> is a 15-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.
The molecule <smiles>CC(C)=CCCC(=O)CC(O)=O</smiles> is A monounsaturated oxo fatty acid comprising 3-oxooct-6-enoic acid having a methyl substituent at the 7-position.    It is also related to or classified as medium-chain fatty acid . It is also related to or classified as monounsaturated fatty acid, branched-chain fatty acid, 3-oxo monocarboxylic acid, oxo fatty acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N12C(=CC(=NC1=CC=N2)COC)N(C[C@@H](CO)O)C</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine carrying a methoxymethyl substituent at C-5 and a [(2S)-2,3-dihydroxypropyl](methyl)amino group at C-7. One of a series of mucosal-associated invariant T (MAIT) cell agonists. It has the role of MAIT cell agonist. It is also related to or classified as pyrazolopyrimidine.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a succinyl-CoA.
The molecule <smiles>OC1Oc2cc(O)ccc2C(=O)C1c1ccc(O)cc1</smiles> is A hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'. It is also related to or classified as lactol . It is also related to or classified as hydroxyisoflavanone.
The molecule <smiles>C[C@@H]1[C@H](C[C@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5</smiles> is a neolignan with formula C20H20O5 that is isolated from Magnolia sprengeri and Piper wallichii. It has a role as a plant metabolite. It is a bridged compound, a member of benzodioxoles, an organic heterotricyclic compound, an enol ether, an enone, a neolignan, a cyclic ketone and a ring assembly.
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)O)C(=C)C(=O)O3)C)OC(=O)C)/C)OC(=O)C</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 gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.
The molecule <smiles>BrC=1C=C(C(OC(=O)C=2OC=CC2)=CC1)C(=O)/C=C/C=3C(OC)=CC=CC3</smiles> is 4-Bromo-2-[3-(2-methoxyphenyl)acryloyl]phenyl 2-furoate. It has the role of anticoronaviral agent. It is also related to or classified as aromatic compound.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO</smiles> is Spinacetin 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CSC[C@H]([C@H]([C@H](C=O)O)O)O</smiles> is d-ribose with the hydroxy group substituted for a methylthio group at position C-5. It has a role as a metabolite. It derives from a D-ribose.
The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)OC)N</smiles> is a ribonucleoside 5'-monophosphate having methyl (2S)-2-amino-4-(6-methyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)butanoate as the nucleobase. It is a ribonucleoside 5'-monophosphate and a methyl ester. It derives from a guanosine.
The molecule <smiles>C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O</smiles> is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (+)-(11R,2'S)-erythro-mefloquine.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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>CCOC(=O)C=CC(=O)OCC(=O)NC1=NC=C(C=C1)Cl</smiles> is 2-butenedioic acid O4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] ester O1-ethyl ester. It is also related to or classified as aromatic amide.
The molecule <smiles>CC(C)C1=CC(=CC(=C1O)C(C)C)/C=C(\\C#N)/C(=O)NCCCC2=CC=CC=C2</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enoic acid with the amino group of 3-phenylpropylamine. It has a role as a vascular endothelial growth factor receptor antagonist. It is an enamide, a member of phenols, a nitrile, a monocarboxylic acid amide and a secondary carboxamide.
The molecule <smiles>CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC</smiles> is 2-[(2S,4aS,12aS)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F</smiles> is an aminopyridine that is pyridin-4-amine substituted by chloro groups at positions 3 and 5, a fluoro group at position 6 and a carboxymethoxy group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is an aminopyridine, an organochlorine compound, an aromatic ether, a monocarboxylic acid and an organofluorine compound.
The molecule <smiles>COC1=C(C=CC(=C1)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of homovanillic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a homovanillic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc2c1OC(=O)C2=C(C)C</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5, a propan-2-ylidene group at position 3 and a (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl group at position 7. Isolated from Rhus chinensis, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV-1 agent. It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as 1-benzofurans.
The molecule <smiles>CC(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. Its functional parent is gentiobiose. Its functional parent is crocetin. It is a conjugate acid of beta-D-gentiobiosyl crocetin(1-). It is also related to or classified as glycoside . It is also related to or classified as dicarboxylic acid monoester, disaccharide derivative.
The molecule <smiles>[O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group. Its functional parent is malonamate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(=O)([C@@H]([NH3+])C)N1[C@H](C(=O)[O-])CCC1</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Pro. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as (9Z,12Z,15Z)-octadecatrienoyl (linolenoyl). It is a N-acylglycine and a fatty amide. It derives from an alpha-linolenic acid. It is a conjugate acid of a N-(9Z,12Z,15Z)-octadecatrienoylglycinate.
The molecule <smiles>C\C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N</smiles> is A  cyanogenic glycoside that is (2Z)-2-methylbut-2-enenitrile attached to a beta-D-glucopyranosyloxy at position 4. Isolated from Rhodiola quadrifida, it exhibits anti-allergic activity. It has the role of metabolite. It has the role of anti-allergic agent. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as aliphatic nitrile . It is also related to or classified as cyanogenic glycoside, monosaccharide derivative.
The molecule <smiles>CC(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A diester resulting from the formal condensation of each of the carboxylic acid groups of crocetin with an anomeric hydroxy group of beta-D-glucopyranose. Its functional parent is beta-D-glucose. Its functional parent is crocetin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as diester .
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)CC(C(=C)C)O)O)C</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3' and a prenyl group at position 5'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a trihydroxyflavone and a secondary alcohol.
The molecule <smiles>CC(C)(COC(=O)c1ccc2OCOc2c1)CC1=C(O)C(=O)c2ccccc2C1=O</smiles> is A carboxylic ester obtained by the formal condensation of 2-hydroxy-3-(3-hydroxy-2,2-dimethylpropyl)naphthalene-1,4-dione with 1,3-benzodioxole-5-carboxylic acid. Isolated from Rhinacanthus nasutus, it exhibits antiviral activity. It has the role of antiviral agent. It has the role of metabolite. It has the role of anti-allergic agent.  It is also related to or classified as carboxylic ester . It is also related to or classified as enol . It is also related to or classified as hydroxy-1,4-naphthoquinone, benzodioxoles.
The molecule <smiles>CC(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1</smiles> is a sesquiterpene that is cyclohexene in which the hydrogens at position 6 are replaced by a methylidene group and in which the pro-R hydrogen at position 3 is replaced by a (2S)-6-methylhept-5-en-2-yl group. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.
The molecule <smiles>CCCCCCCCCC(=O)CC1=CC(=C(C(=C1C=O)O)C)O</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxoundecyl groups, respectively. It has a role as an Aspergillus metabolite. It is a dihydroxybenzaldehyde and a ketone.
The molecule <smiles>C\C=C(/C)CC\C=C(/C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O</smiles> is A naphthoquinone isolated from Rhinacanthus nasutus and has been shown to exhibit antiviral activity. It has the role of antiviral agent. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as enol . It is also related to or classified as enoate ester . It is also related to or classified as carboxylic ester . It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>CC(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-glucopyranose. Its functional parent is beta-D-glucose. Its functional parent is crocetin. It is a conjugate acid of beta-D-glucosyl crocetin(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=N4)C(=O)O</smiles> is an aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylic acid in which the carbon at position 4 in the A-ring has been replaced by a nitrogen. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It has a role as a bacterial metabolite. It is an aza-steroid, a steroid acid and a 17-oxo steroid. It is a conjugate acid of a pyridinestrone-3-carboxylate.
The molecule <smiles>CC1(C)Oc2cc3oc4c(O)c5OC(C)(C)C=Cc5cc4c(=O)c3c(O)c2C=C1</smiles> is an organic heteropentacyclic compound that is 2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthene substituted by hydroxy groups at positions 5 and 12, geminal methyl groups at positions 2 and 10 and an oxo group at position 6. Isolated from Calophyllum blancoi it exhibits antiviral activity. It has the role of antiviral agent. It has the role of metabolite. It is also related to or classified as polyphenol, cyclic ether, organic heteropentacyclic compound, cyclic ketone.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a conjugate acid of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-). It is also related to or classified as beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp .
The molecule <smiles>O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> is an organophosphate oxoanion resulting from deprotonation of the phosphate and carboxy groups of N-(5-phospho-beta-D-ribosyl)anthranilic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is anthranilate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a linear amino hexasaccharide made up from alternating galactose and glucosamine units linked by alternating beta-(1->4)- an d beta-(1->3)-linkages. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H](OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)C(C)C)[C@@H](C)CC</smiles> is an 18-membered cyclodepsipeptide having a 3-formamido-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent.   It is also related to or classified as phenols . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as benzamides, formamides.
The molecule <smiles>[H][C@@]12CC[C@]3(C1)[C@H](C)CC[C@]3([H])C(C)(C)C2=C</smiles> is A tricyclic hydrocarbon and sesquiterpene that is octahydro-1H-3a,6-methanoazulene which is substituted by a methylidene group at position 7 and by methyl groups at positions 3, 8, and 8. It is also related to or classified as sesquiterpene . It is also related to or classified as tricyclic hydrocarbon.
The molecule <smiles>[H]C(=O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O</smiles> is 2-N,6-O-disulfo-D-glucosamine. It is a conjugate acid of 2-N,6-O-disulfonato-D-glucosamine(2-). It is also related to or classified as N-sulfoglucosamine . It is also related to or classified as glucosamine sulfate.
The molecule <smiles>C(=O)(CNC(=O)C[NH3+])N[C@H](C(=O)[O-])[C@H](CC)C</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Ile. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion .
The molecule <smiles>C1=CC(=O)NC=C1O</smiles> is a dihydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5. It has a role as a mouse metabolite.
The molecule <smiles>COc1cc(OC)c2nc3occc3c(OC)c2c1</smiles> is Maculosidine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C[C@H](CCC=C(C)C)C1=CCC(C)=CC1</smiles> is A beta-curcumene that has R configuration at the chiral centre. It has the role of plant metabolite. It is also related to or classified as beta-curcumene .
The molecule <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](O)C([O-])=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is 3-phenylpropionate.  It is also related to or classified as carboxylic acid anion . It is also related to or classified as benzenes.
The molecule <smiles>[C@]12([C@@]([C@](OC1)(C3=CC(=C(C=C3)O)OC)O)(CO[C@@H]2C4=CC(=C(C=C4)O)OC)[H])[H]</smiles> is A member of the class of pinoresinols that is (+)-pinoresinol carrying a hydroxy group at position 1S. It is also related to or classified as pinoresinol.
The molecule <smiles>CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O</smiles> is a semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6. It has a role as an antibacterial agent and an antibacterial drug. It is a semisynthetic derivative, a penicillin allergen and a penicillin. It derives from an oxacillin. It is a conjugate acid of a cloxacillin(1-).
The molecule <smiles>CC1CCCCOC1=O</smiles> is A epsilon-lactone that is  hexano-6-lactone substituted by a methyl group at position 3. Its functional parent is hexano-6-lactone. It is also related to or classified as epsilon-lactone.
The molecule <smiles>CC(CCC=C(C)C)C1=CCC(C)=CC1</smiles> is A sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group. It is also related to or classified as sesquiterpene . It is also related to or classified as cyclohexadiene .
The molecule <smiles>NCCCCCC(=O)NCCCCCC([O-])=O</smiles> is N-(6-aminohexanoyl)-6-aminohexanoate. Its functional parent is hexanoate. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>[H]C(=CC(=O)NCCCCNC(N)=N)C1=CC=C(O)C=C1</smiles> is A member of the class of cinnamamides obtained by formal condensation of the carboxy group of 4-coumaric acid with the primary amino group of agmatine. Its functional parent is agmatine. Its functional parent is 4-coumaric acid.   It is also related to or classified as phenols . It is also related to or classified as cinnamamides, guanidines.
The molecule <smiles>CC(C)C(=O)C1=C2C(=C3C(=C1O)CC(O3)C(C)(C)O)C(=CC(=O)O2)C4=CC=CC=C4</smiles> is a furanocoumarin that is 2,3-dihydro-7H-furo[2,3-f]chromen-7-one substituted by a hydroxy group at position 4, a 2-hydroxypropan-2-yl group at position 2, a 2-methylpropanoyl group at position 5 and a phenyl group at position 9. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.
The molecule <smiles>[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)C(C)CC</smiles> is A cyclodepsipeptide isolated from Streptomyces and Kitasatospora and has been shown to exhibit antimicrobial and antineoplastic activity. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent.   It is also related to or classified as phenols . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as benzamides, formamides.
The molecule <smiles>CC(C)=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2</smiles> is an alpha-bergamotene that has (1S,5S,6R)-configuration. It is also related to or classified as alpha-bergamotene .
The molecule <smiles>Nc1nc2NC3OC4COP([O-])(=O)O[Mg]OP([O-])(=O)OCC5OC6Nc7nc(N)[nH]c(=O)c7NC6C6=C5S[W]5(SC4=C(S5)C3Nc2c(=O)[nH]1)S6</smiles> is bis(molybdopterin)tungsten cofactor. It has the role of cofactor. It is also related to or classified as W-molybdopterin cofactor.