mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)OC(=O)C)O)OC(=O)C</smiles> is a glycosyloxyisoflavone that is the 2'',4'',6''-O-triacetyl- derivative of glycitin. It has a role as a plant metabolite. It is an acetate ester, a hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone and a monosaccharide derivative. It derives from a glycitin.
The molecule <smiles>CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.Cl</smiles> is a hydrate that is the trihydrate form of irinotecan hydrochloride. Onivyde is used in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan hydrochloride (anhydrous).
The molecule <smiles>Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug  dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. It has the role of anticoagulant. It has the role of EC 3.4.21.5 (thrombin) inhibitor. It has the role of EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor.    It is also related to or classified as carboxamidine . It is also related to or classified as benzimidazoles, beta-alanine derivative, pyridines, aromatic amide.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of tetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antibacterial drug, an antimicrobial agent, an antiprotozoal drug and a protein synthesis inhibitor. It is a zwitterion and an a tetracycline zwittterion. It is a conjugate base of a tetracycline. It is a conjugate acid of a tetracycline(1-).
The molecule <smiles>CCCCCCCCCCCCc1cc2nc3ccc(O)cc3oc2cc1=O</smiles> is 2-dodecylresorufin. It has the role of fluorochrome. It is also related to or classified as phenoxazine.
The molecule <smiles>C([C@H](C(=O)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-erythrulose 1-phosphate. It is an enantiomer of a L-erythrulose 1-phosphate(2-).
The molecule <smiles>[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O</smiles> is D-glucurono-6,3-lactone. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is D-glucuronic acid. It is also related to or classified as glucuronolactone.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5R,6R,9R)-8-[(4-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H+].CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1</smiles> is an organic cation that is the conjugate acid of dabigatran etexilate. It is a conjugate acid of dabigatran etexilate. It is also related to or classified as organic cation.
The molecule <smiles>C/C/1=C\\CC/C(=C/C2C(C2(C)C)CC/C(=C/CC1)/C)/C</smiles> is a diterpene comprising bicyclo[12.1.0]pentadeca-2,6,10-triene having three methyl substituents located at the 3-, 7- and 11-positions as well as gem-dimethyl groups at the 15-position. It has a role as an antifungal agent. It derives from a hydride of a casbane.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with palmitoleic acid. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(NCCCC[C@@H](C(O)=O)N)O)[C@@H](O)[C@H]3O</smiles> is an L-lysine derivative that is the phosphoramidate obtained by formal condensation of the phosphate group of AMP with the side-chain amino group of L-lysine. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as L-lysine derivative, organic phosphoramidate, nucleotide-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-) .
The molecule <smiles>COc1ccc(cc1)-c1c(O)c2c(OC)c3C=CC(C)(C)Oc3c(CC=C(C)C)c2oc1=O</smiles> is A  hydroxycoumarin that is 2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one substituted by a hydroxy group at position 4, a methoxy group at position 5, 4-methoxyphenyl group at position 3 and two methyl groups at position 8 respectively. It has the role of antiprotozoal drug. It has the role of plant metabolite. It is also related to or classified as monomethoxybenzene, hydroxycoumarin.
The molecule <smiles>C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C</smiles> is a tetracyclic diterpene consisting of ent-kaurane, where the 6-methyl group is replaced by methylene. It derives from a hydride of an ent-kaurane.
The molecule <smiles>C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O.Cl</smiles> is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. it is a mu-opioid receptor antagonist that is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, an antidote to opioid poisoning and a central nervous system depressant. It contains a naltrexone(1+).
The molecule <smiles>CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)[O-])N2)CCC(=O)[O-])C)C=C)C)C=C)C</smiles> is dicarboxylate anion of protoporphyrinogen. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a protoporphyrinogen.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)[C@@H](CCCCCCCCCCC)O)O</smiles> is a glycodihydroceramide having an alpha-D-glucuronosyl group at the 1-position of the sphinganine skeleton and a (2R)-2-hydroxytridecanoyl group attached to the nitrogen.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide(2-) .
The molecule <smiles>CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12</smiles> is A naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine. It has the role of antineoplastic agent. It has the role of fibroblast growth factor receptor antagonist. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as quinolines, aromatic ether, naphthalenecarboxamide, primary amino compound, cyclopropanes.
The molecule <smiles>C(C(COP(=O)([O-])OCC(COP(=O)([O-])[O-])O)O)O</smiles> is the polyanion macromolecule arising from global deprotonation of the phosphate groups of poly(glycerol phosphate). It is an organophosphate oxoanion and a homopolymer macromolecule. It is a conjugate base of a poly(glycerol phosphate) macromolecule.
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 15-oxoprostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-oxoprostaglandin F2alpha.
The molecule <smiles>CCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and a dodecanoic acid. It is a conjugate acid of a N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide(2-) .
The molecule <smiles>CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5([NH3+])CC5)c(OC)cc34)ccc12</smiles> is an organic cation obtained by protonation of the primary amino function of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide. It is a conjugate acid of E-3810 free base. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> is A 1-acyl-sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position. Its functional parent is glycerol. It is a conjugate acid of 1-oleoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 1-acyl-sn-glycero-3-phosphoserine .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)\\C)/C)/C)/C)C</smiles> is an acyclic carotene that is lycopene in which the double bonds at positions C-7, C-11, C-15, C-7', C-11' and C-15' have been reduced to single bonds.
The molecule <smiles>CCCCOCCN\1C=CC=C/C1=C\2/C=3C=CC(=C(C=4C=CC(=C(C5=CC=C(C(=C6C=CC2=N6)C7=CC=CC=[N+]7CCOCCCC)[N-]5)C8=CC=CC=[N+]8CCOCCCC)N4)C9=CC=CC=[N+]9CCOCCCC)N3.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]</smiles> is BMX-001. It has the role of radiation protective agent. It has the role of enzyme mimic. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC(=O)C1=CNC2=CC=CC=C21</smiles> is the methyl ester of indole-3-carboxylic acid. It has a role as a metabolite. It is a member of indoles and a methyl ester. It derives from an indole-3-carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as mannosylinositol phosphorylceramide(1-) .
The molecule <smiles>ClCCN(N=O)C(=O)NC1CCCCC1</smiles> is an N-nitrosourea that is urea in which one of the nitrogens is substituted by a 2-chloroethyl group and by a nitroso group, while the other nitrogen is substituted by a cyclohexyl group. An alkylating antineoplastic agent, it is used in the treatment of brain tumours, lung cancer, malignant melanoma and other solid tumours. It has the role of alkylating agent. It has the role of antineoplastic agent. It is also related to or classified as organochlorine compound . It is also related to or classified as N-nitrosoureas.
The molecule <smiles>C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC=O</smiles> is a bornane monoterpenoid that is isoborneol in which the hydroxy hydrogen has been replaced by a formyl group. It has a role as a plant metabolite. It is a bornane monoterpenoid, a bridged compound and a formate ester. It derives from a borneol.
The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@H]([C@@H](CO)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of beta-D-galactofuranose and D-altritol residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-galactofuranose and a D-altritol.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC=C2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol that is ergosterol having an additional double bond at position 14. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>O=C1C2=C(O)C=CC=C2[C@H](O)[C@]34[C@]1(O3)[C@H](O[C@@H](C4)CC(=O)O)CCC</smiles> is Frenolicin F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO</smiles> is a flavonolignan isoalted from Mimosa diplotricha. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol and a benzodioxine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A thirteen-membered glucosamine oligosaccharide that consists of the linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc to which two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man units are attached at positions 3 and 6 of the mannosyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCC(=O)C(=O)[O-]</smiles> is an oxo fatty acid anion resulting from the deprotonation of the carboxy group of 2-oxododecanoic acid. The major species at pH 7.3. It is a conjugate base of a 2-oxododecanoic acid. It is a tautomer of a 2-hydroxydodec-2-enoate.
The molecule <smiles>C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N</smiles> is a 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. A synthetic guanosine analogue, it is an inhibitor of HCV polymerase and possesses a broad spectrum of activity against DNA and RNA viruses. It has a role as an antimetabolite, an antiviral agent, an antiinfective agent, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an anticoronaviral agent. It is a 1-ribosyltriazole, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>CC1CCC(C(=O)C1)C(C)C</smiles> is a p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has a role as a plant metabolite and a volatile oil component.
The molecule <smiles>C1C[C@H](NC1)C2=CN=CC=C2</smiles> is a pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen. It has a role as a metabolite and a nicotinic acetylcholine receptor agonist. It is a pyridine alkaloid and a pyrrolidine alkaloid. It derives from a hydride of a nicotine.
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@@H]([C@H](O2)CO)O)O)O)CO)O)O</smiles> is a glycosyl glycoside derivative that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is a glycosyl glycoside derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-glucose.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-D-glucosamine units connected in sequence by (1->2) and (1->4) links, respectively. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>CN/C(=C\\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C</smiles> is a member of the class of 1,3-thiazoles having a dimethylaminomethyl substituent at position 2 and an alkylthiomethyl moiety at position 4. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a cholinergic drug. It is a member of 1,3-thiazoles, a C-nitro compound, an organic sulfide, a tertiary amino compound and a carboxamidine.
The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)O</smiles> is a 9-octadecenoic acid and the trans-isomer of oleic acid. It has a role as a food component. It is a conjugate acid of an elaidate and an Octadec-9-enoic acid anion. It derives from a hydride of a trans-octadec-9-ene.
The molecule <smiles>CC1=C(C(=O)C2=C(C1=O)OC3=C(CC2)C=C(C=C3)O)OC</smiles> is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a hydroxy, a methoxy and a methyl group at positions 8, 2 and 3 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has a role as a metabolite, an anti-inflammatory agent, an antifungal agent, an antimalarial, an antimycobacterial drug and a cyclooxygenase 2 inhibitor. It is an aromatic ether, a dibenzooxepine, a member of phenols and a member of p-quinones.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O</smiles> is a 4-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 4. It has a role as a metabolite. It derives from a 17beta-estradiol.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dioleoylphosphatidic acid; major species at pH 7.3. It is also related to or classified as phosphatidate(2-) .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, trisaccharide derivative.
The molecule <smiles>C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a further alpha-D-glucosyl residue. It is a disaccharide derivative and a glycoside.
The molecule <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.O.Cl</smiles> is the monohydrate form of ciprofloxacin monohydrochloride. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin hydrochloride (anhydrous).
The molecule <smiles>CCCCCC(C(CCO)SC[C@@H](C(=O)O)N)O</smiles> is an L-cysteine derivative in which the sulfur atom carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with L-cysteine, the sulfur atom of cysteine reacting with the double bond function of HNE via formation of a Michael adduct.
The molecule <smiles>C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3</smiles> is a diterpenoid with formula C20H26O3, isolated from the beans of Coffea arabica. It exhibits antioxidant, anti-inflammatory, anti-angiogenesis and anti-proliferative properties. It has a role as an angiogenesis inhibitor, an apoptosis inducer, an antioxidant, an anti-inflammatory agent, an antineoplastic agent and a plant metabolite. It is a diterpenoid, a member of furans, an organic heteropentacyclic compound, a tertiary alcohol and a primary alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is also related to or classified as mannosylinositol phosphorylceramide(1-) .
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H](CC1=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C/C=C\\CCCC(=O)O)O</smiles> is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has R-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin J2. It is a conjugate acid of a (R)-PGJ2-S-glutathione conjugate(2-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, trisaccharide derivative.
The molecule <smiles>CC(C)COC(=O)C1=CC=CC(=N1)C(=O)OCCC2=CC=CC=C2</smiles> is a member of the class of pyridines that is pyridine substituted by a (2-methylpropoxy)carbonyl and a (2-phenylethoxy)carbonyl group at positions 2 and 6 respectively. It has a role as a metabolite. It is a member of pyridines, a diester and a member of dicarboxylic acids and O-substituted derivatives.
The molecule <smiles>C(C(=O)[O-])(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt consisting of sodium and oxalate ions in a 2:1 ratio. It has the role of reducing agent. It has the role of poison. It is also related to or classified as organic sodium salt, oxalate salt.