mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1C2=C(OC)C3=C(C4=C(O)C(=C(CC(=O)C)C=C4C[C@H]3O)C(=O)O)C(=C2C(=O)C=5C1=C(O)C=CC5)O</smiles> is Hexaricin H. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O</smiles> is A C19-gibberellin, initially identified in Gibberella fujikuroi. It has the role of plant metabolite. It is a conjugate acid of gibberellin A1(1-).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N</smiles> is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has a role as an antibacterial drug, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a substituted aniline, a sulfonamide, a member of pyrazoles, a primary amino compound and a sulfonamide antibiotic.
The molecule <smiles>CC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is A glutamyl-L-amino acid that is the N-(L-gamma-glutamyl) derivative of L-leucine. It has the role of human metabolite. It is a conjugate acid of gamma-Glu-Val(1-). It is also related to or classified as glutamyl-L-amino acid.
The molecule <smiles>CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31.Cl</smiles> is the monohydrochloride salt of profenamine. An antimuscarinic, it is used for the symptomatic treatment of Parkinson's disease. It has a role as an adrenergic antagonist, a histamine antagonist, an antiparkinson drug and a muscarinic antagonist. It contains a profenamine.
The molecule <smiles>O=c1[nH]c2[nH]ncc2c(=O)[nH]1</smiles> is A  pyrazolopyrimidine that is 4,5,6,7-tetrahydro-H-pyrazolo[3,4-d]pyrimidine substituted by oxo groups at positions 4 and 6. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor. It has the role of drug metabolite. It is also related to or classified as pyrazolopyrimidine.
The molecule <smiles>C1=CC=C(C(=C1)C2=NN=C(O2)NC(=O)C3=CN=CC=C3)Cl</smiles> is N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>OCCCCCC(C)C</smiles> is A primary alcohol that is heptane which is substituted by a methyl group at position 6 and a hydroxy group at position 1. It has the role of mammalian metabolite.  It is also related to or classified as primary alcohol . It is also related to or classified as volatile organic compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2NC(=O)[C@@]3(C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4)C(C)(C)C=C)C</smiles> is a notoamide that is 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indol-2(3H)-one which is substituted at position 3 by 3-methylbut-1-en-3-yl and [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl groups (the all-S stereoisomer). Isolated from a mussel-derived Aspergillus species. It has a role as an antifouling biocide, an Aspergillus metabolite and a mycotoxin. It is a dipeptide, an indole alkaloid, a pyrrolopyrazine, a notoamide and an organic heterotricyclic compound.
The molecule <smiles>O=C(OC1=C(OC)C(OC)=CC=C1C=C(C)C)C</smiles> is Trichorin B. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C(=O)([C@H](CCC(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+])[O-]</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Val, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4</smiles> is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. It has a role as a mutagen and a carcinogenic agent.
The molecule <smiles>C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a member of phytosterols, a 3beta-sterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a mouse metabolite. It derives from a hydride of a campestane.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1OC(CC1C2OOC(CCCCCCCC(OC)=O)C=C2)C(OO)CC</smiles> is methyl 9,12,13,15-bisepidioxy-16-hydroperoxy-10-octadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O</smiles> is the carotenol formed by demethylation of the carotenoid ether spheroidene. It is also related to or classified as carotenol.
The molecule <smiles>C(=C\\NC(=O)N)\\C(=O)O</smiles> is the (Z)-3-ureido derivative of acrylic acid. It derives from an acrylic acid. It is a conjugate acid of a ureidoacrylate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O</smiles> is the organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3. It is also related to or classified as D-hexose 6-phosphate(2-).
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-isoleucine and glycine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N</smiles> is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B. It has a role as an antibacterial drug, an allergen and an Escherichia coli metabolite. It is a conjugate base of a framycetin(6+).
The molecule <smiles>N[C@@H](CCCCNC(N)=N)C(O)=O</smiles> is an L-lysine derivative that is the L-enantiomer of homoarginine. It has the role of biomarker. It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor. It has the role of xenobiotic metabolite. It has the role of human metabolite. It has the role of rat metabolite. It is also related to or classified as homoarginine, L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OC(=O)\C=C/C=C(C(O)=O)C(O)=O</smiles> is 2-carboxy-cis,cis-muconic acid. It is a conjugate acid of 2-carboxylato-cis,cis-muconate(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)CN=C(N)N</smiles> is a tripeptide composed of two L-glutamic acid and one L-arginine residues joined in sequence. It derives from a L-glutamic acid and a L-arginine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-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>[NH3+][C@H](C(=O)NCC(=O)[O-])[C@@H](C)CC</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ile-Gly. Major species at pH 7.3. It has the role of metabolite. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>COc1ccccc1[N+]([O-])=O</smiles> is A member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has the role of carcinogenic agent. It is also related to or classified as 2-nitroanisoles .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z,13Z)-hexadecatrienoyl and (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.
The molecule <smiles>CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1</smiles> is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has the role of pyrethroid ether insecticide. Its functional parent is 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It is also related to or classified as aromatic ether.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC(=O)/C(/C)=C/C)C(=O)C(OC)=C1C3=CC=CC=C3</smiles> is (2E)-5,7-Dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid. It is also related to or classified as ether . It is also related to or classified as flavonoids.
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)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CCO)CCC=C(C)C</smiles> is A monoterpenoid that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7. It has the role of plant metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>CC1=C2[C@@H](C[C@H]3[C@]4([C@H](C[C@@H]([C@@]35[C@@H]2O5)OC(=O)C)C(C=C[C@H]4OC(=O)C)(C)C)C)OC1=O</smiles> is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by beta-acetoxy groups at positions 1 and 7 and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an abietane diterpenoid, an acetate ester, an epoxide and an organic heteropentacyclic compound.
The molecule <smiles>Cl[C@@H]1C([C@@H]([C@](O)(C)CC1)C[C@@]23OC([C@@H](O)C=C2C(=O)C4=C(C3=O)C=C(O)C=C4O)(C)C)(C)C</smiles> is 3-hydroxy-10a-(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexylmethyl)-6,8-dihydroxy-2,2-dimethyl-3,10a-dihydro-2H-benzo[g]chromene-5,10-dione (MDN-0170). It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is beta-lactose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a glycoside, a C-nitro compound and a disaccharide derivative. It derives from a beta-lactose and a 4-nitrophenol.
The molecule <smiles>[As](=O)(CCCCCCCCCCCCCCC(O)=O)(C)C</smiles> is 15-dimethylarsinoyl pentadecanoic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[C@H]12O[C@H]([C@@H]([C@@H]1OP(OC2)(=O)O)OC(=O)CCC)N3C=NC=4C(=NC=NC34)NC(=O)CCC</smiles> is A 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has the role of vasodilator agent. It has the role of cardiotonic drug. It has the role of agonist. Its functional parent is 3',5'-cyclic AMP.   It is also related to or classified as butyrate ester . It is also related to or classified as 3',5'-cyclic purine nucleotide, butanamides.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]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](C[C@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C(=C1)C2C(C(=S)NC(=C2C#N)N)C(=O)N)F</smiles> is 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of divinyl chlorophyllide a, arising from deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)C(COC(CCCCCCCCCCCCCCC)=O)O</smiles> is A 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl (hexadecanoyl) and linoleoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is linoleic acid. It is also related to or classified as 1,3-diglyceride . It is also related to or classified as diacylglycerol 34:2 .
The molecule <smiles>CC(=O)C1=CC(C)=C(O)C=C1</smiles> is A monohydroxyacetophenone that is acetophenone carrying methyl and hydroxy groups at positions 3 and 4, respectively. It has the role of insect attractant. It has the role of volatile oil component. Its functional parent is acetophenone. It is also related to or classified as hydroxytoluene .  It is also related to or classified as phenols . It is also related to or classified as monohydroxyacetophenone.
The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@@H](C1=CC=CC=C1)O</smiles> is a L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a monocarboxylic acid amide and a L-serine derivative.
The molecule <smiles>S(OC1=CC2=C(C(OC(CCCC(=O)CCCC=C2)C)=O)C(O)=C1)(O)(=O)=O</smiles> is Zearalenone 4-sulfate. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>C\C(=C/C(O)=O)C(O)=O</smiles> is A dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is fumaric acid. It is a conjugate acid of mesaconate(2-). It is also related to or classified as dicarboxylic fatty acid, dicarboxylic acid.
The molecule <smiles>OC(Cc1ccc(O)cc1)C(O)=O</smiles> is A 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has the role of bacterial metabolite. It has the role of human metabolite. Its functional parent is rac-lactic acid. It is a conjugate acid of 3-(4-hydroxyphenyl)lactate. It is also related to or classified as phenols . It is also related to or classified as 2-hydroxy carboxylic acid .
The molecule <smiles>C1[C@@H]([C@H](C(=O)O1)O)O</smiles> is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4S-diastereomer). It has a role as a metabolite. It is a butan-4-olide and a diol. It is an enantiomer of a D-threonolactone.
The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C(=C4)O)O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is delphinidin(1-). It is also related to or classified as anthocyanin cation .
The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C=C4)OC)O</smiles> is major microspecies at pH 7.3. Its functional parent is peonidin(1-). It is also related to or classified as oxonium betaine.
The molecule <smiles>Cl[H]</smiles> is A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms. It has the role of mouse metabolite. It is a conjugate acid of chloride.  It is also related to or classified as hydrogen halide . It is also related to or classified as gas molecular entity, chlorine molecular entity, mononuclear parent hydride.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an ADP-aldose in which the aldose component is specified as D-galactopyranose. It is also related to or classified as ADP-aldose .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(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]([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]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)CO)CO)O)O</smiles> is a linear amino pentasaccharide comprising N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked in a (2->3), (1->4), (1->3), (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H](CCO)CCC=C(C)C</smiles> is A  citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is also related to or classified as citronellol .
The molecule <smiles>[H]P([O-])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of both protons from phosphonic acid. It is also related to or classified as phosphorus oxoanion, divalent inorganic anion.
The molecule <smiles>C[C@@H](COC1=CC=CC=C1CC2=CC=CC=C2)[NH+]3CCCCC3</smiles> is an ammonium ion resulting from the protonation of the nitrogen of (S)-benproperine. It is a conjugate acid of a (S)-benproperine. It is an enantiomer of a (R)-benproperine(1+).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9R,10R)-16-(dimethylamino)-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-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>NC[C@H](O)c1ccc(O)c(O)c1</smiles> is the R-enantiomer of noradrenaline. It has the role of neurotransmitter. It has the role of sympathomimetic agent. It has the role of alpha-adrenergic agonist. It has the role of vasoconstrictor agent. It has the role of mouse metabolite. It is also related to or classified as noradrenaline .
The molecule <smiles>NC(=O)N[C@@H](O)C([O-])=O</smiles> is conjugate base of (-)-ureidoglycolic acid. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C(CCCCCCCC#N)CCCCCCCCC</smiles> is A fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has the role of plant metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as fatty nitrile.
The molecule <smiles>CC1(C2=CC3=[N+](CCCC3=CC2=CC4=C1C=C(C=C4)N(C)C)CCCC(=O)O)C</smiles> is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-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>CC(C)=CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is the diphosphate of the polyprenol compound geraniol. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is geraniol. It is a conjugate acid of geranyl diphosphate(3-). It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)O)O</smiles> is the (R)-enantiomer of mandelic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (R)-mandelate. It is an enantiomer of a (S)-mandelic acid.
The molecule <smiles>[H]C(=O)c1ccccc1C(O)=O</smiles> is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has the role of drug metabolite. It has the role of mouse metabolite. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 2-formylbenzoate. It is also related to or classified as benzaldehydes, aldehydic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C</smiles> is 7alpha,24-dihydroxycholest-4-en-3-one. It has the role of bile acid metabolite. It is also related to or classified as 7alpha-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 24-hydroxy steroid, cholestanoid.
The molecule <smiles>C(\CCCCCCCC#N)=C\CCCCCCCC</smiles> is A fatty nitrile obtained by formal condensation of oleic acid with ammonia. It has the role of plant metabolite. Its functional parent is oleic acid. It is also related to or classified as fatty nitrile, olefinic compound.