mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched hexasaccharide consisting of a linear tetrasaccharide comprising beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as hexasaccharide.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)[NH3+]</smiles> is an organic cation obtained by deprotonation of the amino group of 2-deoxy-scyllo-inosamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxy-scyllo-inosamine.
The molecule <smiles>CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O</smiles> is a tetralin substituted at positions 1 and 7 by hydroxy and dipropylamino groups respectively It has a role as a serotonergic antagonist. It is a member of tetralins, a member of phenols and a tertiary amino compound. It derives from a hydride of a tetralin.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N(S(=O)(=O)C1=CC=C(C=C1)N)(C(C)=O)C2=C(C)C(=NO2)C</smiles> is sulfisoxazole acetyl.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O</smiles> is a tetrasaccharide with no free anomeric centre consisting of two galactosyl residues, one glucosyl residue and one fructosyl residue in a liner sequence, linked as shown.
The molecule <smiles>O=c1ccocc1</smiles> is A pyranone that is 4H-pyran substituted by an oxo group at position 4. It is also related to or classified as 4-pyranones.
The molecule <smiles>CSCCCCCCC(=NO)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfanyl)alkyl group is specified as 6-(methylsulfanyl)hexyl. It has a role as an Arabidopsis thaliana metabolite.
The molecule <smiles>FCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is 20-Fluoroeicosanoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as fluoro fatty acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. Used along with acid fuchsin as a constituent of the plasma staining solution in Lendrum's Picro-Mallory for fibrin. It has a role as a histological dye and a fluorochrome. It contains a lissamine fast red(2-).
The molecule <smiles>N1N=C(N=C1)N</smiles> is A member of the class of triazoles that is 1H-1,2,4-triazole substituted by an amino group at position 3. Used to control annual grasses and aquatic weeds (but not on food crops because it causes cancer in laboratory animals). Its use within the EU was banned from September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of EC 1.11.1.6 (catalase) inhibitor. It is also related to or classified as aromatic amine, triazoles.
The molecule <smiles>C(CI)(CI)O</smiles> is diiodohydroxypropane. It is also related to or classified as alcohol . It is also related to or classified as organoiodine compound .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co-3]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O</smiles> is A cobalt corrinoid that is precorrin-8 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. Its functional parent is precorrin-8X. It is a conjugate acid of cobalt-precorrin-8(6-). It is also related to or classified as cobalt corrinoid.
The molecule <smiles>CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC=CC(=O)C3=CC=C(C=C3)F</smiles> is N-(3,4-dimethyl-5-isoxazolyl)-4-[[3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)O)O)O)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
The molecule <smiles>[H][C@]1(C[C@H](O)C2=NC=C3C(=O)C(O)=CC(=O)C3=C2N1)C(O)=O</smiles> is an isoquinoline alkaloid produced by a biosynthetic gene cluster called fsq in the human pathogen Aspergillus fumigatus. It has the role of Aspergillus metabolite. It is a conjugate acid of fumisoquin C(1-). It is also related to or classified as diol . It is also related to or classified as isoquinoline alkaloid, monocarboxylic acid, organic heterotricyclic compound.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#28 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#28 and a (3R,15R)-3,15-dihydroxypalmitic acid. It is a conjugate acid of a bhas#28(1-).
The molecule <smiles>CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-])O</smiles> is trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-[(R)-4-phosphopantothenoyl]-L-cysteine.
The molecule <smiles>C=1(N2[C@](SCC1/C=C/3\CCN(C3=O)[C@]4(CN(CC4)C(OCC=5OC(OC5C)=O)=O)[H])([C@@](C2=O)(NC(/C(/C6=NSC(=N6)N)=N\O)=O)[H])[H])C(O)=O</smiles> is ceftobiprole medocaril. It has the role of prodrug. It is also related to or classified as cephalosporin .
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)CN</smiles> is a 26-membered polypeptide consisting of Gly, Ile, Gly, Ala, Val, Leu, Lys, Val, Leu, Thr, Thr, Gly, Leu, Pro, Ala, Leu, Ile, Ser, Trp, Ile, Lys, Arg, Lys, Arg, Gln and Gln-NH2 residues joined in sequence. It is the principal active component of bee venom. It has a role as an animal metabolite, a venom, an EC 2.7.11.13 (protein kinase C) inhibitor, a hepatoprotective agent, an apoptosis inducer, a neuroprotective agent and an antineoplastic agent. It is a polypeptide and a peptidyl amide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O)CO)O)CO)CO)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is an amino hexasaccharide comprising beta-D-glucose, N-acetyl-beta-D-galactosamine, alpha-D-glucose, N-acetyl-beta-D-galactosamine and alpha-D-mannose residues in (1->3), (1->4), (1->4) and (1->3) sequence, to the N-acetyl-beta-D-galactosamine residue contiguous to the reducing-end mannose residue of which is also linked (1->3) a further beta-D-glucose residue.
The molecule <smiles>C(CCCCCCCCC(C)C(OC)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(=O)[O-])CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC</smiles> is an ultra-long-chain fatty acid anion that is the conjugate base of methoxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as ultra-long-chain fatty acid anion . It is also related to or classified as mycolate, branched-chain fatty acid anion, hydroxy fatty acid anion.
The molecule <smiles>C1=CC=C2C(=C1)C=CN2CC(=O)O</smiles> is an indolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an indol-1-yl group. It is a monocarboxylic acid and an indolyl carboxylic acid. It derives from an acetic acid.
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> is N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)O)C(C)(CCC=C(C)C)C=C)O)OC</smiles> is a hydroxy-1,4-naphthoquinone that is 2-O-methylflaviolin in which the hydrogens at positions 3 and 6 are replaced by methyl and linalyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 6-linalyl-2-O,3-dimethylflaviolin-7-olate.
The molecule <smiles>CC(C)CCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 11-methyldodec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OCc1ccc(C=O)n1CCCCCC(O)=O</smiles> is A pyrrole formed via Maillard reaction of epsilon-aminocaproic acid with glucose. It is also related to or classified as N-substituted pyrraline . It is also related to or classified as carboxylic acid .
The molecule <smiles>O(CCC1=CC(OC)=C(C=C1)OC)[C@H]2[C@@H](CCCC2)N3CC[C@H](C3)O</smiles> is vernakalant. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>COC(=O)[C@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)[O-])OCC=C)O)O)O</smiles> is the carbohydrate acid derivative anion formed by proton loss from the free carboxy group of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll It is a conjugate base of an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll.
The molecule <smiles>O=C1O[C@H]([C@H](CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)C[C@@H](O)[C@H](C(=O)N[C@@H](C(N([C@H]1CC(C)C)C)=O)CC3=CC=CC=C3)C</smiles> is Colletotrichamide D. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=NC3=O)C4=CNC5=C4C=C(C=C5)O</smiles> is a hydroxyindole that is 2H-pyrrol-2-one which is substituted at positions 3 and 5 by 1H-indol-3-yl and 5-hydroxy-1H-indol-3-yl groups, respectively. It is an intermediate in the biosynthesis of the purple chromobacterial pigment violacein from L-tryptophan. It has a role as a bacterial metabolite. It is a member of hydroxyindoles and a member of pyrroles. It derives from a L-tryptophan.
The molecule <smiles>[37S]</smiles> is the radioactive isotope of sulfur with relative atomic mass 36.9711257 and  half-life of 5.05 min. It is also related to or classified as sulfur atom .
The molecule <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)O)=O)Cl</smiles> is A member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has the role of herbicide. It has the role of synthetic auxin. It is a conjugate acid of benazolin(1-). It is also related to or classified as monocarboxylic acid, benzothiazoles, organochlorine pesticide.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S1C(C2=NC(OCC(OCC)=O)=C(C(=C2)C=3OC=CC3)C#N)=CC=C1</smiles> is ethyl 2-{[3-cyano-4-(2-furyl)-6-(2-thienyl)-2-pyridinyl]oxy}acetate. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has a role as a mu-opioid receptor agonist, an antidiarrhoeal drug and an anticoronaviral agent. It is a member of piperidines, a monocarboxylic acid amide, a member of monochlorobenzenes and a tertiary alcohol. It is a conjugate base of a loperamide(1+).
The molecule <smiles>C1CC2=C([C@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl</smiles> is 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole that is the (S)-enantiomer of eberconazole. It is a conjugate base of a (S)-eberconazole(1+). It is an enantiomer of a (R)-eberconazole.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is trianion of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid arising from deprotonation of carboxylic acid and phosphate functions. It is also related to or classified as nucleotide-sugar oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>C[C@@H](CO)CCNc1ncnc2nc[nH]c12</smiles> is A 6-alkylaminopurine that is 7H-purin-6-amine where one of the hydrogens of the amino group is replaced by a 4-hydroxy-3-methylbutyl group. It is an intermediate in the zeatin biosynthesis. It has the role of cytokinin. It has the role of plant metabolite. It is also related to or classified as 6-alkylaminopurine .
The molecule <smiles>C=1C(=CC=C(C1OC)O)CNC(CCCC/C=C\C(C)C)=O</smiles> is zucapsaicin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) in which the galactose moiety has beta-configuration at the anomeric centre. It is a conjugate base of a 4-deoxy-Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc6S.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,22-dioxochol-4-ene-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,22-dioxochol-4-en-24-oyl-CoA.
The molecule <smiles>CCCCCCCCCCCCC(O)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is tetradecanoate. It is also related to or classified as 2-hydroxy fatty acid anion 14:0 . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1</smiles> is an organic chloride salt of thiamine(1+) monophosphate. It is also related to or classified as vitamin B1, organic chloride salt.
The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)O)NC(=O)CN</smiles> is a dipeptide formed from glycine and L-glutamine residues. It has a role as a metabolite and a protective agent. It is a tautomer of a Gly-Gln zwitterion.
The molecule <smiles>[27Al]</smiles> is the stable isotope of aluminium with relative atomic mass 26.98153 and nuclear spin (5)/2. It is also related to or classified as aluminium atom .
The molecule <smiles>[SH-]</smiles> is a sulfur hydride. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a hydrogen sulfide. It is a conjugate acid of a sulfide(2-).
The molecule <smiles>[H][C@@]1(CCC2=CC(O)=CC=C2[C@@]1([H])C1=CC=C(OCCN2CCCC2)C=C1)C1=CC=CC=C1</smiles> is A member of the class of tetralins that is 5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogens at positions 5 and 6 are replaced by 4-[2-(pyrrolidin-1-yl)ethoxy]phenyl and phenyl groups, respectively (the 5R,6S-stereoisomer). It is a selective estrogen receptor modulator indicated for the prevention and treatment of osteoporosis in post-menopausal women. It has the role of antineoplastic agent. It has the role of bone density conservation agent. It has the role of estrogen receptor antagonist. It has the role of estrogen receptor agonist. It has the role of cardioprotective agent. It is also related to or classified as naphthols, aromatic ether, tetralins, N-alkylpyrrolidine.
The molecule <smiles>OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is the 2-oxo derivative of homocitric acid. Its functional parent is homocitric acid. It is a conjugate acid of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadecatrienoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z,12Z,15Z)-octadecatrienoylglycine.
The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C(OC)C=C(OC)C=5C4=CC=6OC(C)=CC(C6C5O)=O</smiles> is Rubasperone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC(=O)C1=NC=CN=C1N</smiles> is a pyrazine that is substituted by a methoxycarbonyl group at position 2 and an amino group at position 3. It is a member of pyrazines, a methyl ester and an aromatic amine.
The molecule <smiles>CC(C)[C@@H](N)C(O)=O</smiles> is the D-enantiomer of valine. It is a conjugate acid of D-valinate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as valine .
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> is N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC=C(C=C1)N=O</smiles> is a nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has a role as a xenobiotic metabolite. It is a nitroso compound and a member of benzenes. It derives from a benzene.
The molecule <smiles>CC1=C(C(=CC=C1)C)C(=O)O</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dimethylbenzoate.
The molecule <smiles>CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)CCN3CCCCC3</smiles> is N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C2=NC3=C(N2)C=CC=C3</smiles> is dexlansoprazole. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCC</smiles> is a beta-D-galactopyranosyl diglyceride that consists of 2,3-diacyl-sn-glycerol having dodecanoyl as the acyl groups and the beta-D-galactopyranosyl residue attached at position 1.