mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is A taxane diterpenoid that is paclitaxel which is lacking the N-benzoyl group. It is a biosynthetic precursor of paclitaxel. It has the role of metabolite. Its functional parent is baccatin III. It is also related to or classified as acetate ester . It is also related to or classified as taxane diterpenoid, primary amino compound, tetracyclic diterpenoid.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-threonine. It derives from a L-aspartic acid and a L-threonine.
The molecule <smiles>OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO</smiles> is A 2-monoglyceride in which the acyl group is specified as (9E)-9-octadecenoyl. Its functional parent is elaidic acid. It is also related to or classified as 2-acylglycerol 18:1 .
The molecule <smiles>COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a flavanone glycoside that is sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavanone glycoside, a monomethoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a sakuranetin.
The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O</smiles> is a broad-spectrum oxacephem antibiotic in which the oxazine ring is substituted with a tetrazolylthiomethyl group and the azetidinone ring carries methoxy and 2-carboxy-2-(4-hydroxyphenyl)acetamido substituents. It has a role as an antibacterial drug. It is an oxacephem and a cephalosporin.
The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)CO</smiles> is a cholestanoid that is cholestanol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It is a cholestanoid, a 3beta-hydroxy steroid and a 26-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.
The molecule <smiles>O1C(O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. The alpha/beta configuration at position 1 of each of the pyranose rings is not stated. Its functional parent is D-Galp-(1->4)-D-GlcpNAc. It is also related to or classified as partially-defined glycan, acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CSCCO</smiles> is A primary alcohol that is the S-methyl derivative of mercaptoethanol. It is found as a volatile component in Cucumis melo Var. cantalupensis. It has the role of xenobiotic metabolite. It has the role of plant metabolite. Its functional parent is mercaptoethanol. It is also related to or classified as primary alcohol . It is also related to or classified as aliphatic sulfide.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)OO</smiles> is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is a conjugate base of a (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid.
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)[O-])O)O</smiles> is a guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-monophosphate. It is a guanosine 5'-phosphate and an ammonium betaine. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate(1-).
The molecule <smiles>COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC\C=C\c1ccccc1</smiles> is A diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as an antihypertensive. It has the role of cardiovascular drug. It has the role of antihypertensive agent. It has the role of calcium channel blocker. It is also related to or classified as 2-methoxyethyl ester .  It is also related to or classified as dihydropyridine . It is also related to or classified as C-nitro compound.
The molecule <smiles>S(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)OC(=C(O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic linkage. Its functional parent is N-acetyl-alpha-D-glucosamine.   It is also related to or classified as enol . It is also related to or classified as acetamides, amino disaccharide, oligosaccharide sulfate, alpha,beta-unsaturated monocarboxylic acid, monocarboxylic acid.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)C(F)(F)F</smiles> is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.
The molecule <smiles>[H][C@]1(CCCN1C)c1ccc[n+](c1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is an N-glycosylpyridine that is the N-alpha-D-glucosiduronyl derivative of (S)-nicotine. It has the role of metabolite. Its functional parent is (S)-nicotine. It is also related to or classified as iminium betaine, N-glycosylpyridine.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-leucine, L-phenylalanine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-phenylalanine and a L-valine.
The molecule <smiles>[H][C@]12[C@]3([C@H](C)CC1)C(C(C)CC3)CC2(C)C</smiles> is A triyclic sesquiterpene. It has the role of fungal metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as tricyclic hydrocarbon.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is an oleoyl-sn-glycero-3-phosphocholine in which the acyl group at position 1 is (9Z)-octadecenoyl (oleoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (18:1/0:0), a 1-O-acyl-sn-glycero-3-phosphocholine and an oleoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C\C=C\C=C\CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> is A macrolide isolated from the reed rhizosphere soil-derived Streptomyces sp. CHQ-64. It has the role of antifungal agent. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as secondary allylic alcohol .    It is also related to or classified as enoate ester . It is also related to or classified as macrolide antibiotic, polyol, polyene.
The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)[C@H](O)[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is A taxane diterpenoid that consists of paclitaxel bearing an additional hydroxy substituent at the 6alpha-position. It has the role of antineoplastic agent. Its functional parent is paclitaxel. It is also related to or classified as taxane diterpenoid, tetracyclic diterpenoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)COS(=O)(=O)O)O)O</smiles> is a carbohydrate acid derivative that consists of D-glucuronic acid having a 6-O-sulfo-N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It has a role as a mouse metabolite. It is an amino disaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
The molecule <smiles>C[C@H]1CC[C@]23[C@@H]1CC[C@](C2)(O[C@H]3C(C)C)C</smiles> is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound.
The molecule <smiles>CC1=C(C(=S)C2=C(N1)C=CC(=C2)Br)CC=CCl</smiles> is 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione. It is also related to or classified as organohalogen compound . It is also related to or classified as quinolines.
The molecule <smiles>O.[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1</smiles> is an organic sodium salt that is the monohydrate form of sulfacetamide sodium. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is also related to or classified as hydrate, organic sodium salt.
The molecule <smiles>C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F</smiles> is a N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-dichloro-2,4-difluorophenyl group at the terminal nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a dichlorobenzene, a N-acylurea and a difluorobenzene. It derives from a N-benzoylurea.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from the whole plant of Anthyllis hermanniae. It has a role as a metabolite and a plant metabolite. It is a glycosyloxyflavone, an alpha-L-rhamnoside, an alpha-L-arabinopyranoside and a dihydroxyflavone. It derives from a kaempferol.
The molecule <smiles>OC(=O)C1CCCCC1=O</smiles> is 2-oxocyclohexanecarboxylic acid. Its functional parent is cyclohexanecarboxylic acid. It is also related to or classified as oxo monocarboxylic acid.
The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)CCN2C(=O)C3=C(C=CS3)NC2=O)F</smiles> is 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(3-fluoro-4-methylphenyl)propanamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1</smiles> is an organic nitrogen anion that is the conjugate base of sulfacetamide arising from deprotonation of the N-acylsulfonamide function. It is also related to or classified as organic nitrogen anion.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C=C\\C=C\\C1C(O1)CCCCCC(=O)O)O</smiles> is a docosanoid that is (9E,11E,13Z,15E,19Z)-docosapentaenoic acid carrying an epoxy group across positions 7 and 8 as well as a hydroxy substituent at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a docosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate.
The molecule <smiles>OCC(OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)CO</smiles> is A 2-monoglyceride in which the acyl group is specified as (9E,12E,15E)-octadecatrienoyl. It is also related to or classified as 2-monoglyceride . It is also related to or classified as monoacylglycerol 18:3 .
The molecule <smiles>C1C2C[NH2+]CC1C3=CC4=NC=CN=C4C=C23</smiles> is an organic cation obtained by protonation of the secondary amino group of varenicline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a varenicline.
The molecule <smiles>CC(C)CCCC(C)CCC(=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 A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4,8-dimethylnonanoic acid. Its functional parent is 4,8-dimethylnonanoic acid. It is a conjugate acid of 4,8-dimethylnonanoyl-CoA(4-). It is also related to or classified as multi-methyl-branched fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CSC=N1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule <smiles>C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O</smiles> is the L-(+)-tartaric acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the tartrate and the mesylate salts are used for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic and a vasoconstrictor agent. It contains a dihydroergotamine.
The molecule <smiles>C12=C(N(C(=O)N(C)C1=O)C)N=CN2C.C1(=CC=CC=C1)C(=O)[O-].[Na+]</smiles> is A  mixture of caffeine and sodium benzoate. It is used for the treatment of acute respiratory depression associated with overdosage of CNS depressant drugs and also used in combination with ergotamine to prevent vascular headaches. It is also related to or classified as mixture.
The molecule <smiles>OC(=O)CCCCCCC/C=C/CCCC</smiles> is A tetradecenoic acid that is the E-geoisomer of tetradec-9-enoic acid. It is also related to or classified as tetradecenoic acid .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->2)-D-Glcp. It is also related to or classified as glucotriose.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@@H]2OS(O)(=O)=O)O[C@@H]1C(O)=O</smiles> is an amino trisaccharide comprised of a glucuronic acid residue between two N-acetylated galactosamine residues, both of which are sulfated on O-4. It is an intermediate in the dermatan sulfate degradation pathway. It has the role of mouse metabolite. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid acid anion that is the conjugate base of (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid.
The molecule <smiles>CCCCC[C@@H](C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O</smiles> is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-averantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a fungal metabolite. It is a conjugate base of a (S)-averantin.
The molecule <smiles>CCCCNC1=NC2=C(C3=C(S2)CN(CC3)C)C(=O)N1C4=CC(=CC=C4)Cl</smiles> is 2-(butylamino)-3-(3-chlorophenyl)-7-methyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O1[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@@H](O)[C@H](O)C(O[C@H]3C)O)CO</smiles> is A trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and L-fucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is L-fucopyranose. Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=CC=C2)O)O</smiles> is a C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has a role as a ceramide allergen.
The molecule <smiles>CCN1C(=O)C2=C(N=C1SCC(=O)NCCC3=CC=CC=C3)SC4=C2CCN(C4)C</smiles> is 2-[(3-ethyl-7-methyl-4-oxo-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-2-yl)thio]-N-(2-phenylethyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3OS(O)(=O)=O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue, and two N-acetylated galactosamine residues, one of which is at the reducing end and both of which are sulfated on O-4. It is an intermediate in the chondroitin sulfate degradation pathway. It has the role of mouse metabolite. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>C[Se](=O)O</smiles> is an organoselenium compound that is seleninic acid in which the hydrogen attached to selenium is replaced by a methyl group. It has a role as a human xenobiotic metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a one-carbon compound and an organoselenium compound. It derives from a seleninic acid.
The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25R)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3.
The molecule <smiles>C1=CC=C(C=C1)C(=NNC(=O)C2=CC=NC=C2)CC3=NC=CN3</smiles> is N-[[2-(1H-imidazol-2-yl)-1-phenylethylidene]amino]-4-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C[C@@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)OS(=O)(=O)O)C(C)C</smiles> is a brassinosteroid that is 24-epi-cathasterone on which the hydroxy hydrogen at position 22 has been replaced by a sulfo group. It has a role as a Brassica napus metabolite. It is a 3alpha-hydroxy steroid, a brassinosteroid, a 6-oxo steroid and a steroid sulfate.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 21-phenylhenicosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is an amino trisaccharide comprised of an N-acetylated glucosamine residue, sulfated on O-6, between two galactosyl residues. It is an intermediate in the keratan sulfate degradation pathway. It has the role of mouse metabolite. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O</smiles> is a UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-3-O-(1-carboxylatovinyl)-alpha-D-glucosamine(3-).
The molecule <smiles>C[C@H](CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]</smiles> is an organic sodium salt having 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate as the counterion. It is an organic sodium salt and an organosulfonate salt. It contains a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate.
The molecule <smiles>ClC1=C(C(=C(O)C=C1)C(=O)N[C@H](C(=O)O)CC=2C3=C(C=C(Cl)C=C3)NC2)C</smiles> is Inducamide A. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues, of which one is sulfated on O-6, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has the role of mouse metabolite. It is also related to or classified as amino tetrasaccharide, organic molecular entity.
The molecule <smiles>C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3</smiles> is a member of the class of benzimidazoles carrying a 1,3-thiazol-4-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium. It has a role as an antifungal agrochemical and an antinematodal drug. It is a member of benzimidazoles, a member of 1,3-thiazoles and a benzimidazole fungicide. It derives from a hydride of a 1H-benzimidazole.
The molecule <smiles>[C@H]1([C@@H](C([C@H]([C@@H](C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate.
The molecule <smiles>COc1c(O)ccc2c1n(C)c1cc(O)c(CC=C(C)C)c(O)c1c2=O</smiles> is Buntanine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C</smiles> is A sphingoid that is sphingosine in which the two amino hydrogens are replaced by methyl groups. It has the role of metabolite. It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor. Its functional parent is sphingosine.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol, tertiary amino compound.
The molecule <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C\C=C\C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> is A macrolide isolated from the reed rhizosphere soil-derived Streptomyces sp. CHQ-64. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as secondary allylic alcohol .    It is also related to or classified as enoate ester . It is also related to or classified as macrolide antibiotic, polyol, polyene.