mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C</smiles> is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of dicarboxylic acids and O-substituted derivatives and a methyl ester.
The molecule <smiles>O=[Ti]=O</smiles> is a titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. It has a role as a food colouring.
The molecule <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(O)=C2O</smiles> is A dimethoxyflavone that is scutellarein in which the hydroxy groups at positions 4' and 7 are replaced by methoxy groups. It is an effective anti-HCV agent. It has the role of antiviral agent. It has the role of radical scavenger. It has the role of plant metabolite. Its functional parent is scutellarein. It is also related to or classified as dimethoxyflavone, dihydroxyflavone.
The molecule <smiles>CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C</smiles> is a monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It is a monocarboxylic acid amide, a chloropyridine, a thiazolopyridine and a tertiary amino compound. It is a conjugate base of an edoxaban(1+).
The molecule <smiles>CCCC1=CNC2=C1C=C(C=C2)CS(O)(=O)=O</smiles> is A member of the class of indoles that is 1H-indole which is substituted by a propyl group at position 3 and by a sulfomethyl group at position 5.  It is also related to or classified as organosulfonic acid . It is also related to or classified as indoles.
The molecule <smiles>C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has a role as a human metabolite. It derives from a L-glutamic acid. It is a conjugate acid of a gamma-Glu-Glu(2-).
The molecule <smiles>C1=CN2C3=C(C(=O)NC2=N1)NC=N3</smiles> is a nucleobase analogue obtained by addition of an etheno group across positions N2 and 3 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)[O-])O</smiles> is an icosanoid anion anion that is the conjugate base of 12(S)-HETrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HETrE.
The molecule <smiles>CCCCC(=O)C(O)=O</smiles> is A straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2. It has the role of human blood serum metabolite. Its functional parent is hexanoic acid. It is a conjugate acid of 2-oxohexanoate. It is also related to or classified as 2-oxo monocarboxylic acid .  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as straight-chain fatty acid, oxo fatty acid.
The molecule <smiles>C1(O)=C(C(=C(C=C1Cl)Cl)Cl)Cl</smiles> is A tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6. It has the role of xenobiotic metabolite. It is also related to or classified as tetrachlorophenol.
The molecule <smiles>C1(=C(C(=CC=C1)F)F)CO</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively.  It is also related to or classified as organofluorine compound . It is also related to or classified as benzyl alcohols.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)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)O)OCCCCCN)CO)CO)O)O)O)O</smiles> is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-4 an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OP(OC[C@H]5O[C@@H](N6C=7N=CN=C(N)C7N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])O)[NH3+])O1)O)O)C[NH3+]</smiles> is 4'-adenylylparomomycin(4+). Its functional parent is paromomycin(5+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C(O)=C(C(=C3)OC)O</smiles> is scutellarein 7-methyl ether. Its functional parent is scutellarein. It is also related to or classified as monomethoxyflavone . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>CCCCCCCCCCCCC/C=C/C(=O)[O-]</smiles> is a straight-chain unsaturated fatty acid anion that is the conjugate base of (E)-hexadec-2-enoic acid, obtained by deprotonation of the carboxy group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of an (E)-hexadec-2-enoic acid.
The molecule <smiles>[C@]12([C@]([C@]3([C@@](CC1)(CC[C@](C3)(C(=O)O)C)C)[H])(CC[C@@]4([C@@]2(CC[C@]56[C@]4(CCO[C@]5(OC([C@@H]6C)=O)[H])[H])[H])C)C)C</smiles> is A hexacyclic triterpenoid with formula C30H46O5, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as monocarboxylic acid, organic heterohexacyclic compound, hexacyclic triterpenoid.
The molecule <smiles>C(CC[NH2+]CCCC[NH3+])C[NH3+]</smiles> is trication of sym-homospermidine arising from protonation of all three amino groups; major species at pH 7.3. It is a conjugate acid of a sym-homospermidine.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O</smiles> is an organic cation obtained by protonation of the five amino groups of tobramycin. It is a conjugate acid of tobramycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1=CC(=CC(=C1)O)C(CO)C(=O)O</smiles> is a hydroxy monocarboxylic acid that is propionic acid substituted by a hydroxy group at position 3 and a 3-hydroxyphenyl group at position 2. It is a metabolite of flavonoids and has been identified as one of the major phenolic acids in human urine. It has a role as a human xenobiotic metabolite. It is a hydroxy monocarboxylic acid and a member of phenols. It derives from a propionic acid.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O</smiles> is A glycopentaosylceramide having alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide portion; reported to be the Forssman hapten of horse spleen. It has the role of mouse metabolite. It is also related to or classified as alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer .
The molecule <smiles>C1C[C@H](NC1)C(=O)N[C@@H](CO)C(=O)O</smiles> is a dipeptide formed from L-proline and L-serine residues. It has a role as a metabolite. It derives from a L-proline and a L-serine.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=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</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA.
The molecule <smiles>O=C(N1[C@H](C[NH2+][C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Hancockiamide A. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> is (KDO)-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy group.  It is the major species at pH 7.3. It is also related to or classified as a Kdo-lipid IVA(5-) . It is also related to or classified as lipid IVA oxoanion.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O)OC)CO)CO)O</smiles> is a lignan that consists of 7,8-dihydronaphthalen-2-ol substituted by a 4-hydroxy-3-methoxyphenyl group at position 8, hydroxymethyl groups at positions 6 and 7 and a methoxy group at position 3 (the 7R,8S stereoisomer). Isolated from Vitex negundo, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.
The molecule <smiles>OC[C@H](O)C(O)=O</smiles> is an optically active form of glyceric acid having L-configuration. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid . It is also related to or classified as glyceric acid .
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C=C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a C21-steroid that is 5beta-pregn-11-ene substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a pregnane.
The molecule <smiles>CC(=O)NCCC1=CC=C(O)C=C1</smiles> is A member of the class of tyramines that is tyramine in which one of the hydrogens of the amino group is replaced by an acetyl group. It has the role of quorum sensing inhibitor. It has the role of animal metabolite. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It has the role of bacterial metabolite. Its functional parent is tyramine. It is also related to or classified as acetamides, tyramines.
The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-]</smiles> is conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group. It is a conjugate base of a kaempferide.
The molecule <smiles>[O-]C(=O)CCCCCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as sebacate.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)[O-]</smiles> is an arenesulfonate oxoanion that is the conjugate base of toluene-4-sulfonic acid. It is a conjugate base of a toluene-4-sulfonic acid.
The molecule <smiles>CC(=O)NCCC1=CNC2=C1C=C(C=C2)O</smiles> is an N-acylserotonin resulting from the formal condensation of the primary amino group of serotonin with the carboxy group of acetic acid. It has a role as a human metabolite, a mouse metabolite, an antioxidant and a tropomyosin-related kinase B receptor agonist. It is a member of acetamides, a member of phenols and a N-acylserotonin.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)CCCCCCC(=O)O)/C=C/[C@H](CCCCCO)O)O</smiles> is a prostaglandin E derivative that is prostaglandin E1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has a role as a mammalian metabolite. It is a primary alcohol, a prostaglandins E, a secondary allylic alcohol and a triol. It derives from a prostaglandin E1. It is a conjugate acid of a 20-hydroxyprostaglandin E1(1-).
The molecule <smiles>C(=O)(N)OP(=O)([O-])[O-]</smiles> is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a carbamoyl phosphate.
The molecule <smiles>C1C(SCC(S1)(C(=O)O)O)(C(=O)O)O</smiles> is a member of the class of dithianes that is 1,4-dithiane-2,5-dicarboxylic acid in which the hydrogens at positions 2 and 5 have been replaced by hydroxy groups. Sulfanegen is a prodrug for 3-mercaptopyruvic acid and is an experimental antidote for cyanide poisoning. It has a role as a prodrug and an antidote to cyanide poisoning. It is a monothiohemiketal, a dicarboxylic acid and a member of dithianes.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)C</smiles> is a member of the class of farnesyl phosphates that is the monophosphatr derivative of (2E,6E)-farnesol It has a role as a PPARbeta/delta agonist, a PPARalpha agonist, a rat metabolite and a plant metabolite. It derives from a (2-trans,6-trans)-farnesol. It is a conjugate acid of a (2E,6E)-farnesyl monophosphate(2-).
The molecule <smiles>CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C7CCN(C7=C(C(=C6N5)OC)O)C(=O)C8=CC9=C1CCN(C1=C(C(=C9N8)OC)O)C(=O)C</smiles> is an antibiotic isolated from the culture broth of Streptomyces sp. QM16 with potent cytotoxic activity against the human tumor cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a cyclic ketone, a member of phenols, an aromatic ether, a bridged compound and an organonitrogen heterocyclic compound.
The molecule <smiles>O1CC=2[C@@]3([C@@](CCC2C1=O)(C=4C(C(C3)=O)=C(O)C(=CC4)C(C)C)C)[H]</smiles> is A tetracyclic diterpenoid with formula C20H22O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite.  It is also related to or classified as phenols .  It is also related to or classified as gamma-lactone . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone, organic heterotetracyclic compound, aromatic ketone.
The molecule <smiles>C1=2C(OC(C3=CC=C(O)C(=C3)O)=CC1=O)=C(C([O-])=CC2)O</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>O=C1C([C@]2([C@](CC1)(C=3C(CC2)=C(O)C(=CC3)C(C)C)C)[H])(C)C</smiles> is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3 and 14 respectively by oxo and hydroxy groups. It is found in Tripterygium wilfordii. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as cyclic terpene ketone, abietane diterpenoid, carbotricyclic compound, tricyclic diterpenoid.
The molecule <smiles>C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has a role as a Brassica napus metabolite. It is a beta-D-glucoside and a monohydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl</smiles> is a phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is a N-alkylpiperazine, an organochlorine compound and a member of phenothiazines.
The molecule <smiles>OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is the dianion obtained by removal of a proton from both carboxyic acid groups of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[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)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)CO)O)O</smiles> is a galactosamine oligosaccharide consisting of three (1->6)-linked N-acetyl-beta-D-galactosamine units with two beta-D-glucuronosyl residues attached at the 3- and 3'-positions. It is an amino pentasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>NCCc1ccc(O)cc1</smiles> is A primary amino compound obtained by formal decarboxylation of the amino acid tyrosine. It has the role of neurotransmitter. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as monoamine molecular messenger, tyramines, primary amino compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
The molecule <smiles>CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F</smiles> is 3-[2-(4-fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound, maleimides.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)C(=O)C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)/C)/C)C</smiles> is a class I yanuthone that is yanuthone E in which the secondary hydroxy group has been oxidised to the corresponding ketone. It is the only one of the sixteen yanuthones described up to 2015 to display strong antimicrobial activity. It has a role as an Aspergillus metabolite and an antifungal agent. It is a class I yanuthone, a dicarboxylic acid monoester and a tertiary alcohol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.
The molecule <smiles>COC1=CC=C(C=C1)CC(=O)O</smiles> is a monocarboxylic acid that is phenylacetic acid carrying a 4-methoxy substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds. It has a role as a plant metabolite, a plant growth retardant and an Aspergillus metabolite. It is a monocarboxylic acid and a monomethoxybenzene.
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](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O</smiles> is A polyprenyl phospho oligosaccharide where N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>Oc1ccc(cc1)N=C1C=CC(=O)C=C1</smiles> is A quinone imine obtained by formal condensation of one of the keto groups of benzoquinone with the amino group of 4-hydroxyaniline. It has the role of dye. It is also related to or classified as quinone imine.
The molecule <smiles>C(CCCCO)CCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)[O-]</smiles> is a 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate.
The molecule <smiles>[Cl-].[Cl-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12</smiles> is an organic chloride salt that is the dichloride salt of dequalinium. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor. It has the role of antiseptic drug. It is also related to or classified as organic chloride salt.
The molecule <smiles>CCCCCCCCCCCCC[C@H](O)CC(=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 long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypalmitic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is palmitoyl-CoA. Its functional parent is (S)-3-hydroxypalmitic acid. It is a conjugate acid of (S)-3-hydroxypalmitoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>CC1=CC(=CC=C1)C[C@@H](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)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CSC=N4)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 3-methylphenylalanyl, (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>CN(C)CCOC(=O)[C@@H](C1=CC=CC=C1)C2(CCCC2)O.Cl</smiles> is the hydrochloride salt of (S)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (S)-cyclopentolate. It is an enantiomer of a (R)-cyclopentolate hydrochloride.
The molecule <smiles>OC1=CC2=C(C=C1O)[C@H](CNCC2)C1=CC=CC=C1</smiles> is A 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the R-enantiomer of SKF 38393. It is also related to or classified as 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a tripeptide composed of L-phenylalanine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-aspartic acid.