mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Br.CC1=CC=C(C=C1)C(=O)CN1C(=N)SC2=C1CCCC2</smiles> is A hydrobromide salt prepared from 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone and one equivalent of hydrogen bromide. It is a chemical that inhibits p53-mediated gene activation and apoptosis. It has the role of p53 inhibitor. It has the role of hepatoprotective agent. It has the role of apoptosis inhibitor. It has the role of aryl hydrocarbon receptor agonist. It is also related to or classified as hydrobromide .
The molecule <smiles>[H]\C(C)=N\O</smiles> is the (Z)-stereoisomer of acetaldehyde oxime. It is also related to or classified as acetaldehyde oxime .
The molecule <smiles>C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O)CO)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a linear tetrasaccharide that consists of a 6-C-methyl-D-mannosyl residue at the non-reducing end and three D-mannosyl resides joined by sequential alpha-(1->2)-, alpha-(1->2)- and alpha-(1->3)-linkages. It is a deoxy oligosaccharide and a tetrasaccharide.
The molecule <smiles>S(OC(CC(O)=O)C(O)=O)(O)(=O)=O</smiles> is SCHEMBL9567921. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>O=C(OC[C@@H]1N=C(N2CCC([C@@]32[C@H]1N=C(N)N3)(O)O)N)C</smiles> is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21</smiles> is dibenz[a,h]anthracene. It has the role of mutagen. It is also related to or classified as ortho-fused polycyclic arene.
The molecule <smiles>CC(=O)NC1C(C([C@H](OC1O)CO)O)O</smiles> is any N-acetylhexosamine in which the hexosamine has D-configuration. The structure provided is an illustrative example of the pyranose form of an N-acetyl-D-hexosamine.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)C</smiles> is a limonoid that is the 7-deacetyl derivative of gedunin. It has been isolated from Azadirachta indica. It has a role as a metabolite, a plant metabolite, an antimalarial and an anti-inflammatory agent. It is an enone, a cyclic terpene ketone, an epoxide, a member of furans, a limonoid, a pentacyclic triterpenoid and a delta-lactone. It derives from a gedunin.
The molecule <smiles>NCCS([O-])=O</smiles> is an  organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid group of hypotaurine. It is also related to or classified as organosulfinate oxoanion .
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CC[C@@H](C)CO</smiles> is inokosterone.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as phytoecdysteroid, 26-hydroxy steroid, 20-hydroxy steroid, 2beta-hydroxy steroid, 14alpha-hydroxy steroid, 22-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>CC(CC(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion that is 3-aminobutanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a conjugate acid of 3-aminobutyrate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)OP(=O)(O)O</smiles> is a non-proteinogenic alpha-amino acid that is tyrosine phosphorylated at the phenolic hydroxy group. It is an O-phosphoamino acid, a tyrosine derivative, a non-proteinogenic alpha-amino acid and an aromatic amino acid. It is a conjugate acid of an O(4)-phosphonatotyrosine(2-).
The molecule <smiles>C1=2C(=N[C@H](CN1)[C@H]([C@H](C)O)O)C(N=C(N2)N)=O</smiles> is A 6,7-dihydrobiopterin that has R configuration at position 6 and in which the 1,2-dihydroxypropyl substituent has 1R,2S configuration. It is also related to or classified as 6,7-dihydrobiopterin .
The molecule <smiles>CCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-pentadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-pentadecylglycerone 3-phosphate.
The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)CNCC(C2=CC=CC=C2Cl)O)F</smiles> is a secondary carboxamide that is 2-amino-1-(2-chlorophenyl)ethanol in which one of the amino hydrogens is substituted by a 2-[(2-fluorobenzyl)amino]-2-oxoethyl group. It is a monofluorobenzene, a member of monochlorobenzenes, a secondary alcohol, a secondary carboxamide and a secondary amino compound.
The molecule <smiles>C=1C(=CC=C(C1)O)C(C=C)C=CC2=CC=C(C=C2)O</smiles> is A norlignan that is pentane-1,4-diene in which a hydrogen at position 1 and a hydrogen at position 3 are replaced by p-hydroxyphenyl groups. The isomer in which the 1,2-disubstituted double bond has Z configuration is known as nyasol; the corresponding E isomer is hinokiresinol. It has the role of plant metabolite. It is also related to or classified as polyphenol, norlignan, olefinic compound.
The molecule <smiles>OP(=O)([O-])[O-].[K+].[K+]</smiles> is a potassium salt that is the dipotassium salt of phosphoric acid. It has a role as a buffer. It is a potassium salt and an inorganic phosphate.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(O)C(O)C=5C(C4=C3O)=C(O)C(=C(C)C5)C(=O)O)CC</smiles> is Antibiotic R2. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O</smiles> is prostaglandin D1. It has the role of human metabolite. It is a conjugate acid of prostaglandin D1(1-). It is also related to or classified as prostaglandins D .
The molecule <smiles>C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C\\CO)/C1)CC2.[Br-].[Br-]</smiles> is the bromide salt of alcuronium. It has a role as a drug allergen. It is an organic salt and an organic bromide salt. It contains an alcuronium.
The molecule <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2NC)O)=O)O)[H]</smiles> is A member of the class of tetracyclines that is anhydrotetracycline in which one of the methyl groups attached to the nitrogen has been replaced by hydrogen. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as tetracyclines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>O(c1ccccc1)c1cccc(Oc2ccccc2)c1</smiles> is 1,3-diphenoxybenzene. Its functional parent is 3-phenoxyphenol. It is also related to or classified as diphenoxybenzene .
The molecule <smiles>S(=O)(=O)(NC=1OC(=NN1)C)C2=CC=C(N)C=C2</smiles> is 4-amino-n-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is nonadecanoic acid substituted by a hydroxy group at position 2. It derives from a nonadecanoic acid.
The molecule <smiles>[C-]#[O+].[C-]#[O+].[C-]#[O+].C(C(=O)O)N.Cl[Ru]</smiles> is a ruthenium coordination entity that acts as a water-soluble carbon monoxide-releasing molecule. It has a role as a nephroprotective agent, an antibacterial agent, an anti-inflammatory agent, an anticoagulant, an EC 1.11.2.2 (myeloperoxidase) inhibitor, a neuroprotective agent and a mitochondrial respiratory-chain inhibitor. It is a metal carbonyl and a ruthenium coordination entity.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@@H](O)[C@H]1O</smiles> is A GDP-sugar having D-mannuronic acid as the sugar component. It is a conjugate acid of GDP-D-mannuronate. It is also related to or classified as GDP-sugar .
The molecule <smiles>COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A derivative of uridine, bearing an additional methoxy substituent at position 5 on the uracil ring. It is also related to or classified as uridines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerol 3-phosphate; major species at pH 7.3. It is also related to or classified as anionic phospholipid.
The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(C)C=C4[C@@H]([C@H]3O)O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)C(=O)N[C@@H](C(=O)O)C)C(=C2C(=O)C=7C1=C(O)C=C(OC)C7)O</smiles> is 7-hydroxypradimicin A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>OC(=O)C1CCCN1</smiles> is an alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is a conjugate acid of prolinate. It is also related to or classified as alpha-amino acid . It is also related to or classified as pyrrolidines.
The molecule <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2[NH2+]C)[O-])=O)O)[H]</smiles> is A zwtterion obtained by transfer of a proton from the 2-hydroxy to the secondary amino group of desmethylanhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as zwitterion .
The molecule <smiles>N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O</smiles> is A tripeptide consisting of L-glutamic acid, glycine and L-phenylalanine residues joined in sequence. Its functional parent is L-glutamic acid. Its functional parent is L-phenylalanine. It is also related to or classified as tripeptide .
The molecule <smiles>[H]C(=O)C([H])=C([H])CCC</smiles> is A hexenal having the double bond at the 2-position. It is also related to or classified as n-alk-2-enal . It is also related to or classified as hexenal.
The molecule <smiles>[H]OCl=O</smiles> is chlorous acid. It is a conjugate acid of chlorite. It is also related to or classified as chlorine oxoacid.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is beta-D-mannose. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>C1N([C@@](C2=C(C1)C=C3OCOC3=C2OC)([H])[C@@]4(C=5C=CC(=C(C5C(O4)=O)OC)OC)[H])C</smiles> is A benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects. It has the role of antineoplastic agent. It has the role of antitussive. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is (-)-noscapine hemiacetal. It is also related to or classified as benzylisoquinoline alkaloid, organic heterotricyclic compound, organic heterobicyclic compound, aromatic ether, tertiary amino compound, isobenzofuranone, cyclic acetal.
The molecule <smiles>O(c1ccccc1)c1ccc(Oc2ccccc2)cc1</smiles> is 1,4-diphenoxybenzene. Its functional parent is 4-phenoxyphenol. It is also related to or classified as diphenoxybenzene .
The molecule <smiles>[H]C(=O)[C@H]1CCC(=O)[C@@H](OC)[C@@H]1\C(C)=C\CCC(C)C</smiles> is (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde. It has the role of angiogenesis inhibitor. Its functional parent is cyclohexanone. Its functional parent is fumagalone. It is also related to or classified as ketoaldehyde, cyclic ketone.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC=2C=CC=CC2</smiles> is an aralkylglucosinolate that is the conjugate base of glucotropeolin; major species at pH 7.3. It is also related to or classified as (Z)-glucosinolate(1-) . It is also related to or classified as aralkylglucosinolate.
The molecule <smiles>CCC/C(=C/C(O)=O)/C</smiles> is A monounsaturated fatty acid that is (2E)-hexenoic acid in which the hydrogen at position 3 has been replaced by a methyl group. A malodourous component in the sweat of schizophrenics. Its functional parent is (2E)-hexenoic acid. It is a conjugate acid of (2E)-3-methylhex-2-enoate.  It is also related to or classified as short-chain fatty acid . It is also related to or classified as monounsaturated fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide compound consisting of a beta-D-GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It is also related to or classified as amino sugar, high-mannose oligosaccharide, amino hexasaccharide, glucosamine oligosaccharide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](COP(=O)([O-])[O-])C(=O)[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by removal of the protons from the carboxy and phosphate groups of 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid.
The molecule <smiles>CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC</smiles> is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a lactone, a member of phenols, an aromatic ether, a polyketide and a naphtho-alpha-pyrone. It derives from a nor-toralactone.
The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N)CN=C(N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-arginine. It derives from a L-arginine and a L-asparagine.
The molecule <smiles>C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F</smiles> is an organofluorine compound that is perfluorooctane in which a fluorine from each of the terminal trifluoromethyl groups has been replaced by a chlorine. It has a role as a blood substitute. It is an organofluorine compound, an organochlorine compound and a haloalkane. It derives from a hydride of an octane.
The molecule <smiles>Nc1nc2NCC(COP([O-])(=O)OP([O-])([O-])=O)=Nc2c(=O)[nH]1</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (7,8-dihydropterin-6-yl)methyl diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[S+](CCC(=O)C(=O)[O-])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It is a sulfonium betaine and a carboxylic acid anion. It derives from a 4-methylthio-2-oxobutanoate. It is a conjugate base of a S-adenosyl-4-methylthio-2-oxobutanoic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (8R)-8-hydroxynonanoic acid. It is a conjugate acid of an ascr#10(1-).
The molecule <smiles>O.[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1</smiles> is A hydrate that is the monohydrate of the sodium salt of amfenac. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone and a monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d40:1). It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>ClC(C1OC2=C(C1)C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)(CO)CO</smiles> is gravacridonolchlorine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CCC/C(=C/C(N[C@H](C(O)=O)CCC(N)=O)=O)/C</smiles> is an N(2)-acyl-L-glutamine resulting from the formal condensation of the alpha-amino group of L-glutamine with the carboxy group of (2E)-3-methylhex-2-enoic acid. It is a conjugate acid of N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as N(2)-acyl-L-glutamine .
The molecule <smiles>N12[C@](CC1=O)(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-dodecaprenyl diphosphate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an all-trans-dodecaprenyl diphosphate.
The molecule <smiles>O=C1N[C@H](C(=O)N2[C@@]1(O)CCC2)C(C)C</smiles> is Staphyloamide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O</smiles> is an amino dicarboxylic acid. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-acetyl-LL-2,6-diaminopimelate(1-) and a N-acetyl-LL-2,6-diaminopimelate(2-).
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])(C(COS(O)(=O)=O)=O)[H])[H])C</smiles> is A steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups. It has the role of human blood serum metabolite. Its functional parent is 21-hydroxypregnenolone. It is a conjugate acid of 21-hydroxypregnenolone disulfate anion. It is a conjugate acid of 21-hydroxypregnenolone disulfate(2-). It is also related to or classified as steroid sulfate, 20-oxo steroid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCC(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 7-methyloctanoyl-CoA. Major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[H+].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> is an organic cation obtained by protonation of amiloride. It is a conjugate acid of amiloride. It is also related to or classified as organic cation.
The molecule <smiles>[O-]C(=O)CC[C@H]([C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> is pentacarboxylate anion of N-formylmethanofuran; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>CCCC(CC(N[C@H](C(O)=O)CCC(N)=O)=O)(C)O</smiles> is an N(2)-acyl-L-glutamine that has 3-hydroxy-3-methylhexanoyl as the N(2)-acyl group. Its functional parent is 3-hydroxy-3-methylhexanoic acid. It is a conjugate acid of N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as N(2)-acyl-L-glutamine . It is also related to or classified as tertiary alcohol .
The molecule <smiles>O=C1OC(/C(=C/[C@H](CC)C)/C)=CC=2C1=C(O)C3=C(C=C(OC)[C@@](C3=O)(O)CC(=O)C)C2</smiles> is Peyronetide C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of adenosylcobinamide phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CCNCC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative having a psicosyl group attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a D-psicose. It is a conjugate base of a psicosyllysine(1+).
The molecule <smiles>OC(=O)C(=O)CSc1ccc(Br)cc1</smiles> is A 2-oxo monocarboxylic acid comprising pyruvic acid having a 4-bromophenylsulfanyl group attached at the 3-position. Its functional parent is bromobenzene. Its functional parent is pyruvic acid. It is a conjugate acid of (4-bromophenylsulfanyl)pyruvate.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as organobromine compound . It is also related to or classified as aryl sulfide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(OC)C=C4)C=C(O)C2)CO</smiles> is Hesperetin 5-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C</smiles> is a tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, an antiparkinson drug, a parasympatholytic, a muscle relaxant, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary amino compound and an ether.