mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]2N1CC5=CC=CC=N5)CO</smiles> is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-phenyl-1-(2-pyridinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>OP([O-])(=O)CCCN(C(C)=O)O</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCCNO)(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]</smiles> is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group. It has a role as a herbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a xenobiotic, an environmental contaminant and a carotenoid biosynthesis inhibitor. It is a sulfone, a C-nitro compound, an aromatic ketone and a beta-triketone. It derives from a benzophenone.
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCCN(C(C)=O)O)(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> is 4-chloro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC(O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A 16-hydroxy steroid that is prednisolone carrying a hydroxy group at the 16 position. Its functional parent is prednisolone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 21-hydroxy steroid, 16-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCC[NH3+])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an icosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an all-cis-5,8,11,14,17-icosapentaenoic acid.
The molecule <smiles>CC(CNO)C</smiles> is A member of the class of hydroxylamines resulting from the replacement of one of the hydrogens attached to the amino group of 2-methylpropanamine by a hydroxy group. It has the role of bacterial metabolite. Its functional parent is hydroxylamine. Its functional parent is 2-methylpropanamine. It is also related to or classified as hydroxylamines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A fatty alcohol that is  nonacosane substituted by a hydroxy group at position 10. It has the role of plant metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as ultra-long-chain fatty alcohol.
The molecule <smiles>CC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)OC(=O)C)OC(=O)/C=C\\C3=CC=C(C=C3)O</smiles> is a pyranone that is a carboxylic ester of cis-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 and MCF-7 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of cyclopropanes, a member of phenols and a member of 2-pyranones. It derives from a cis-4-coumaric acid.
The molecule <smiles>O1C2=C(C=3C1=CC(OC(=O)C)=C(OC(=O)C)C3)C(OC(=O)C)=C(OC(=O)C)C(=C2OC(=O)C)C4=CC=C(O)C=C4</smiles> is BL II. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>N[C@@H](CCCNC(=N)N)C(N1[C@@H](CCC1)C(O)=O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of L-proline. Its functional parent is L-arginine. Its functional parent is L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-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]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][Sn]([H])([H])CC(O)CC</smiles> is A 1-stannylbutan-2-ol carrying no other substituents on the tin atom. It is also related to or classified as 1-stannylbutan-2-ols.
The molecule <smiles>CCC(C)C(=O)OC1(C2=C(C(=CC=C2)O)C(=O)C3=C(C(=C(C=C31)O)C(=O)OC)C)C4=C(C5=C(C=C4)C(=O)C6=CC(=C(C(=C6C5=O)C)C(=O)OC)O)O</smiles> is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a dihydroxyanthraquinone, a methyl ester and a ring assembly.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12882. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1NC=2C=CC=CC2C1C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]</smiles> is N-oleoyl-L-tryptophan(1-). Its functional parent is oleate. It is also related to or classified as N-(fatty acyl)-L-tryptophan(1-) .
The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracos-15-enoyl. A constituent of natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide.
The molecule <smiles>C([C@@H](C(=O)O)N)[S]</smiles> is a cysteinyl radical derived from L-cysteine. It has a role as a fundamental metabolite. It is a cysteinyl radical and a L-amino acid radical. It derives from a L-cysteine. It is an enantiomer of a D-cysteinyl radical.
The molecule <smiles>C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(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-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O</smiles> is A nucleotide-sugar oxoanion that is the trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is also related to or classified as nucleotide-sugar oxoanion, peptide anion.
The molecule <smiles>CC1=C(C=C(C=C1)[N+](=O)[O-])N</smiles> is a C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine. It derives from an o-toluidine.
The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is icosanoyl. A constituent of natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide.
The molecule <smiles>C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+]</smiles> is a dithiocarbamate salt that is the disodium salt of ethylenebis(dithiocarbamic acid). A fungicide, algicide and bactericide used on various crops including on cotton, capsicums, onions and rice crops, it is considered to be a carcinogen, so is not licensed for use within the European Union. Mixing nabam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an organic sodium salt. It contains an ethylenebis(dithiocarbamate).
The molecule <smiles>[NH3+]C(Cc1ccccc1)C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group. It is a conjugate acid of phenylalanine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>OC(=O)CCCNC(=O)CN</smiles> is an N-acyl-gamma-aminobutyric acid where the acyl group is specified as aminoacetyl. It is also related to or classified as N-acyl-gamma-aminobutyric acid . It is also related to or classified as glycine derivative.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)CO</smiles> is an indole alkaloid that is (16alpha)-curan substituted by a hydroxy group at position 17. It has a role as an antiplasmodial drug and a metabolite. It is an indole alkaloid, a primary alcohol and an organic heteropentacyclic compound.
The molecule <smiles>Nc1ncnc2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c12</smiles> is A purine ribonucleoside 5'-monophosphate compound having 6-aminopurine as the nucleobase. It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC(C)C)N=N2)[C@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1O[C@@H](OCC=2C=CC=CC2)[C@@H]([C@H]([C@@H]1O)O)O</smiles> is A beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a benzyloxy group. It has the role of plant metabolite.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as benzenes.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5R,6R,9S)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(CCCCCC)C1=CC=C(C(=O)N[C@@H](C(C)C)C(O)=O)C=C1</smiles> is QMH. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4</smiles> is Resveratrol 4'-(6-galloylglucoside). It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trilinoleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trilinoleoyl 2-monolysocardiolipin.
The molecule <smiles>ClC1=CC=C(C(=O)NC2=NC=CN=C2)C=C1</smiles> is N1-pyrazin-2-yl-4-chlorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is lactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-glucopyranosyl derivative. Its functional parent is alpha-D-Glcp-(1->2)-D-Glcp. Its functional parent is lactose. It is also related to or classified as trisaccharide.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C2=CC=CC=C2)CO</smiles> is benzoyl-beta-D-glucoside. Its functional parent is benzoic acid. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C/C(=C\\CC/C(=C/CO)/C)/CC/C=C(\\C)/CO</smiles> is a farnesane sesquiterpenoid obtained by hydroxylation of one of the terminal methyl groups of farnesol. It has a role as a mammalian metabolite. It is a farnesane sesquiterpenoid, a glycol and a polyprenol. It derives from a (2-trans,6-trans)-farnesol.
The molecule <smiles>CCOC(=O)C(C)C(=O)C(=O)OCC</smiles> is diethyl 2-methyl-3-oxosuccinate. It is also related to or classified as ethyl ester . It is also related to or classified as diester . It is also related to or classified as alpha-ketoester . It is also related to or classified as beta-ketoester.
The molecule <smiles>CCCCC[C@H]1[C@@H](O1)[C@@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,11Z)-icosa-5,9,14-trienoic acid having additional (13R)-hydroxy- and (14S,15S)-epoxy groups. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate.
The molecule <smiles>C(C/C=C\CCCCCCCCCCC)CCC(=O)O</smiles> is the cis-isomer of octadec-6-enoic acid, a long-chain fatty acid. It has the role of plant metabolite. It is a conjugate acid of petroselinate. It is also related to or classified as octadec-6-enoic acid .
The molecule <smiles>C1CC2C(C(=C(C1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O</smiles> is A carbobicyclic compound that is 4-hydroxybicyclo[3.2.1]oct-3-en-2-one in which position 3 is substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group. It is also related to or classified as enol . It is also related to or classified as sulfone . It is also related to or classified as carbobicyclic compound, aromatic ketone, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane comprising of 29 carbon atoms. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(OC)C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO</smiles> is Chalconosakuranetin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(/C=C/C=C\\C=C\\C(C/C=C\\C=C\\C(CCCCCC(=O)[O-])O)O)O</smiles> is a docosanoid anion that is the conjugate base of resolvin T1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T1.
The molecule <smiles>S1N=NC=2C=CC=C(C12)C(O)=O</smiles> is A benzothiadiazole that is acibenzolar-S-methyl in which the thioester group has been hydrolysed to the corresponding carboxylic acid group. The active herbicide of the proherbicide acibenzolar-S-methyl. It has the role of fungicide. It has the role of plant activator. It has the role of antifungal agrochemical. It is also related to or classified as aromatic carboxylic acid, benzothiadiazole.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)[O-]</smiles> is an L-tyrosine derivative obtained by trimethylation of the amino function of L-tyrosine. It is a tyrosine betaine and a L-tyrosine derivative. It is an enantiomer of a D-tyrosine betaine.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-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]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]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>C1(CCC(OC(/C(=C/C)/C)=O)C(/C=C/C(C(O)C)O)O1)=O</smiles> is 2-[(1E)-3,4-dihydroxypent-1-en-1-yl]-6-oxooxan-3-yl (2E)-2-methylbut-2-enoate. Its functional parent is 5-valerolactone. It is also related to or classified as delta-lactone .
The molecule <smiles>O([C@@H]1C(O)[C@@H](OC[C@H]1O)OC2=C(C(O)=C3C(OC(CC3=O)C4=CC=CC=C4)=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is 5,7-Dihydroxy-6-C-methylflavanone 7-xylosyl-(1->3)-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CO/N=C/1\\CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F.CS(=O)(=O)O</smiles> is the mesylate salt of gemifloxacin. It has a role as an antimicrobial agent and a topoisomerase IV inhibitor. It contains a gemifloxacin.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> is 4-chloro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(C2=C(C(=CC(=C2)C(O)=O)O)O)=C(C(=CC(=C1)C(=O)O)OC)O</smiles> is A dicarboxylic acid that is 5,5',6,6'-tetrahydroxy[biphenyl]-3,3'dicarboxylic acid in which one of the hydroxy groups that is meta to a carboxy group has been converted into the corresponding methyl ether. It is a conjugate acid of 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate.  It is also related to or classified as hydroxybiphenyls . It is also related to or classified as catechols . It is also related to or classified as carboxybiphenyl, aromatic ether, dicarboxylic acid.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]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>CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-acetamidobutanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C(C[C@@H](C(=O)O)N)CC(=O)O</smiles> is the L-enantiomer of 2-aminoadipic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a L-2-aminoadipate(1-) and a L-2-aminoadipate(2-). It is an enantiomer of a D-2-aminoadipic acid.
The molecule <smiles>[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC=CC=C3)=C(O)C=C(O)C2)CO</smiles> is 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is also related to or classified as glycoside . It is also related to or classified as glycosylgalactose.
The molecule <smiles>C1(C2=C(C(=CC(=C2)C([O-])=O)O)O)=C(C(=CC(=C1)C(=O)[O-])OC)O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of both ot the carboxy groups of 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid. The major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as aromatic carboxylate .
The molecule <smiles>C(/C=C/C(=O)[O-])C(=O)[O-]</smiles> is a pentenedioate that is the dianion obtained by the deprotonation of both the carboxy groups of glutaconic acid. It has a role as a human metabolite. It is a conjugate base of a glutaconate(1-).
The molecule <smiles>C1=CC=C(C=C1)C=C(C(=O)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion and a phenylpyruvate. It derives from a propionate. It is a conjugate base of an enol-phenylpyruvic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3CCCCC(=O)CCC4=CC(OC(=C2OC)C=C3)=C(O)C=C4)CO</smiles> is Myricatomentoside I. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>COc1cc(cc(c1O)-c1cc(cc(OC)c1O)C(O)=O)C(O)=O</smiles> is 5,5'-Dehydrodivanillate. It is a conjugate acid of 5,5'-dehydrodivanillate(2-). It is also related to or classified as carboxybiphenyl, biphenyls.
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A  proanthocyanidin isolated from Cinnamomum cassia. It has the role of plant metabolite. It is also related to or classified as proanthocyanidin, hydroxyflavan.
The molecule <smiles>O(C1C(OC(=O)C)C(OC(=O)C)C=C(C1OC(=O)C)COC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3</smiles> is Piperenol A triacetate. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CC([O-])=O)c(CCC([O-])=O)c6C=C7C(CCC([O-])=O)=C(CC([O-])=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of siroheme; major species at pH 7.3. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as heme . It is also related to or classified as cyclic tetrapyrrole anion.