mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C</smiles> is an 3-oxo-Delta(1),Delta(4)-steroid substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is an anabolic androgenic steroid that has been developed for veterinary use. It is a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C</smiles> is the steroid sulfate of taurolithocholic acid. It has a role as a human metabolite. It derives from a taurolithocholic acid. It is a conjugate acid of a taurolithocholic acid sulfate(2-).
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is an oxonium betaine that is the conjugate base of cyanin, arising from regioselective deprotonation of the 7-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanin.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@@H]1O</smiles> is an oligosaccharide of 12 residues, comprising three (1->3)-linked alpha-D-Gal-(1->2)-[alpha-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha units. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S)S)O)O)N=C(NC2=O)N</smiles> is a member of molybdopterins and a molybdopterin dinucleotide. It is a conjugate acid of a molybdopterin guanine dinucleotide(3-).
The molecule <smiles>OC(CO)\C=N\OC</smiles> is an oxime O-ether obtained by formal condensation of glyceraldehyde with O-methylhydroxylamine. Its functional parent is glyceraldehyde. It is also related to or classified as glycol . It is also related to or classified as oxime O-ether .
The molecule <smiles>O=C1C=C2[C@@]3(CC[C@]4([C@H]2CCC5=C4C=C6NC=7C=CC=CC7C6=C5)C)O[C@@H]1C(O3)(C)C</smiles> is Shearilicine. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=NC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C4CCCCC4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 4-pyridylalanyl, (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>COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC</smiles> is a carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of pyrazoles, a carbamate ester, an aromatic ether, a member of monochlorobenzenes, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.
The molecule <smiles>CC1(C(=CC2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C</smiles> is a member of the class of coumarins that is 2H,8H-pyrano[3,2-g]chromen-2-one substituted by geminal methyl groups at position 8, a hydroxy group at position 5, and a 2-methylbut-3-en-2-yl group at positions 7 and 10. It has a role as a plant metabolite. It is a member of coumarins, a member of phenols and an organic heterotricyclic compound.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)C[C@@H]1O</smiles> is A linear tetrasaccharide comprised of tyvelose, mannose, rhamnose and galactose residues linked alpha(1->3, alpha(1->4) and alpha(1->3), respectively, with alpha configuration at the anomeric centre of the galactose residue. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C1=CN=CC=C1C(=O)O</smiles> is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.
The molecule <smiles>C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-]</smiles> is the cyclic tetrapyrrole anion that is the octacarboxylate anion of uroporphyrinogen I. It is a conjugate base of a uroporphyrinogen I.
The molecule <smiles>CN=C(N)NCCC[C@@H](C(=O)O)N</smiles> is a L-arginine derivative with a N(omega)-methyl substituent. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid and a L-arginine derivative. It is a conjugate acid of a N(omega)-methyl-L-argininate. It is a tautomer of a N(omega)-methyl-L-arginine zwitterion.
The molecule <smiles>CC(C)=CCC1=CC(=O)C2=C(C=CC=C2)C1=O</smiles> is A member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone substituted by a 3-methylbut-2-en-1-yl group at position 2. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of marine metabolite. It has the role of plant metabolite. It has the role of algal metabolite. It is also related to or classified as 1,4-naphthoquinones, olefinic compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCC\C(C)=C\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/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-ribofuranose; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C</smiles> is 1-[(4S,7R,8R)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(OC(=C1)C(=O)O)C(=O)O</smiles> is a member of the class of furans carrying two carboxy substituents at positions 2 and 5. It has a role as a human urinary metabolite. It is a member of furans and a dicarboxylic acid. It is a conjugate acid of a furan-2,5-dicarboxylate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O</smiles> is an oxoicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z), (11Z)- and (14Z)-double bonds. It has a role as a human metabolite, a mouse metabolite and an immunomodulator. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5-oxo-ETE(1-).
The molecule <smiles>C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antimicrobial agent, an antiinfective agent, a coccidiostat, an antiprotozoal drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide. It is a conjugate acid of a sulfadiazinate.
The molecule <smiles>[C-]#[N+]/C=C/C1=CNC2=CC=CC=C21</smiles> is an isocyanide that is indole which is substituted at position 3 by a 2-isocyanovinyl group. The Z isomer has been isolated from a Pseudomonas species and has antibacterial properties. It is a member of indoles, an isocyanide and an olefinic compound.
The molecule <smiles>CC1=C2C(=CC(=C1O)O)[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@@]4(C3=CC2=O)C)C)(C)C(=O)O)C)C</smiles> is a pentacyclic triterpenoid with formula C29H38O5, originally isolated from the stems of Tripterygium regelii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a member of catechols, a cyclic terpene ketone and an enone.
The molecule <smiles>CC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC3=CC=CC=C3</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group. It is a penicillin and a penicillin allergen. It is a conjugate acid of a phenethicillin(1-).
The molecule <smiles>CNc1ccc(\C=C\c2ccc(OCCOCCOCC[18F])nc2)cc1</smiles> is an aromatic ether consisting of a pyridine ring substituted at position 2 by a 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy group and at position 5 and a 2-(4-methylaminophenyl)vinyl group. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has the role of radioactive imaging agent.   It is also related to or classified as organofluorine compound . It is also related to or classified as pyridines, aromatic ether, substituted aniline, (18)F radiopharmaceutical.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)O</smiles> is a tertiary amino compound in which the para positions of the three phenyl rings in triphenylmethane are substituted with two dimethylamino groups and one hydroxy group. It is a member of phenols and a tertiary amino compound. It derives from a hydride of a triphenylmethane.
The molecule <smiles>CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is methotrexate. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of antirheumatic drug. It has the role of dermatologic drug. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It has the role of abortifacient. It has the role of DNA synthesis inhibitor. Its functional parent is L-glutamic acid. It is a conjugate acid of methotrexate(1-).  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pteridines, dicarboxylic acid.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)CO)O)O)CO)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an amino octasaccharide and an oligosaccharide sulfate.
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]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-cholestenoic acid.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)C(O)=CC(OC)=C2OC</smiles> is Ternatin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It derives from a tetradecanoic acid.
The molecule <smiles>O=CCCC(=O)c1cccnc1</smiles> is A member of the class of butanals that is succinic semialdehyde in which the hydroxy group of the carboxylic acid function is replaced by a pyridin-3-yl group. It is also related to or classified as butanals, pyridines, aromatic ketone.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#32, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#32.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)O)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of asiatic acid. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an asiatic acid. It derives from a hydride of an ursane.
The molecule <smiles>C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O</smiles> is a sesquiterpene lactone isolated from Saussureae Radix and has been shown to exhibit inhibitory activity against melanogenesis. It has a role as a melanin synthesis inhibitor and a metabolite. It is an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O)O)O</smiles> is a maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C</smiles> is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It has a role as a protein kinase C agonist and an antineoplastic agent. It is an acetate ester, a tetradecanoate ester, a diester, a tertiary alpha-hydroxy ketone and a phorbol ester.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is the organophosphate oxoanion which results from the removal of two protons from the phosphate group of 3'-AMP; major species at pH 7.3. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as nucleoside 3'-phosphate(2-) .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear trisaccharide comprised of mannose, rhamnose and galactose residues linked alpha(1->4) and alpha(1->3), respectively, with alpha configuration at the anomeric centre of the galactose residue. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O</smiles> is a member of the class of neraminic acids that is beta-D-Galp-(1->3)-2-acetamido-2-deoxy-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp in which position 3 of the Galp residue is attached to position 2 of the N-glycolylneuraminic acid.
The molecule <smiles>C1=CC(=CC=C1C2=CC=C(C=C2)N)N</smiles> is a member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group. It has a role as a carcinogenic agent. It is a member of biphenyls and a substituted aniline.
The molecule <smiles>Oc1cc(O)c2c(c1)oc(cc2=O)-c1cc(O)c(O)c(O)c1</smiles> is flavone hydroxylated at positions 3', 4', 5, 5' and 7. It has the role of metabolite. It has the role of antineoplastic agent. It is a conjugate acid of tricetin(1-). It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O</smiles> is a glycosyloxyflavone that is tricin 7-O-glucoside with the hydroxy group on the glycosyl ring at position 6 replaced with a sinapoyl moiety. It has a role as a metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a dimethoxyflavone, a cinnamate ester, a monosaccharide derivative and a D-glucoside. It derives from a trans-sinapic acid and a tricin 7-O-glucoside.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)OO</smiles> is a prostaglandins G. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a prostaglandin G2(1-).
The molecule <smiles>C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O)O)O</smiles> is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 2. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a phenylethanoid, a member of catechols, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester.
The molecule <smiles>COc1ccc(CNc2nc(ncc2C(=O)NCc2ncccn2)N2CCC[C@H]2CO)cc1Cl</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid with the amino group of pyrimidin-2-ylmethylamine. Used for treatment of erectile dysfunction. It has the role of vasodilator agent. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound . It is also related to or classified as pyrimidines, prolinols, aromatic amide.
The molecule <smiles>CCOC(=O)NC1=C(C(=O)C(=C(C1=O)N2CC2)NC(=O)OCC)N3CC3</smiles> is a 1,4-benzoquinone that is substituted at positions 2 and 5 have been replaced by aziridin-1-yl groups and at positions 3 and 6 by (ethoxycarbonyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a carbamate ester, a member of aziridines, an enamine and a member of 1,4-benzoquinones.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxycerotoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexacosanoyl-CoA.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O</smiles> is an AMP-sugar in which the hydrogen at position 1 of AMP is substituted by a 5-phospho-beta-D-ribosyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phosphonato-beta-D-ribosyl)-5'-AMP(4-).
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O</smiles> is a trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties. It has a role as a metabolite, an anti-inflammatory agent, an apoptosis inducer, an anti-allergic agent and an antineoplastic agent. It is a trihydroxyflavone and a dimethoxyflavone.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is 1-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CN(C1C(N(CC(O)=O)CC(O)=O)CCCC1)CC(O)=O</smiles> is Cyclohexane-1,2-diaminetetraacetic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=C([C@H]([C@@H]([C@H](C1=O)O)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienone 7-phosphate; major species at pH 7.3.
The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCC</smiles> is N-octanoyl-3-ketodihydrosphingosine. Its functional parent is octanoate. It is also related to or classified as N-acyl-3-ketodihydrosphingosine .
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Congo corinth (acid form). It is a conjugate base of a Congo corinth (acid form).
The molecule <smiles>CCO.C[C@@H]1[C@H]2[C@@H]([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.C[C@@H]1[C@H]2[C@@H]([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.O.[Cl-].[Cl-]</smiles> is the hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug. It contains a doxycycline HCl and an ethanol.
The molecule <smiles>[C@H]1(CCCN1)COC</smiles> is A member of the class of pyrrolidines in which the only substituent is a methoxymethyl group at position 2 (the S-enantiomer0. It is also related to or classified as ether . It is also related to or classified as pyrrolidines.
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=CC=N3)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-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.