mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1</smiles> is an ammonium betaine that is the conjugate base of thiamine(1+) monophosphate arising from the deprotonation of one of the phosphate hydroxy groups. It is a conjugate acid of thiamine(1+) monophosphate(2-). It is also related to or classified as thiamine phosphate, vitamin B1, ammonium betaine.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>NC1CCCCC1</smiles> is A primary aliphatic amine consisting of cyclohexane carrying an amino substituent. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> is N-[(2S,4aR,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an N-glycosyldihydrozeatin consisting of dihydrozeatin carrying two alpha-D-glucosyl on the oxygen and the nitrogen at position 9 in the purine ring. It has a role as an Arabidopsis thaliana metabolite. It is a N-glycosyldihydrozeatin and an alpha-D-glucoside.
The molecule <smiles>O=C(\C=C\CCCCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is [12]-Shogaol.  It is also related to or classified as phenols . It is also related to or classified as enone . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](CC=C2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-(R)-19-O-acetyltabersonine. The major species at pH 7.3. It is also related to or classified as indole alkaloid cation, ammonium ion derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CO</smiles> is Cristatumin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2OC(Cc12)C(C)(C)O</smiles> is A a methoxyisoflavone that is a 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone. Its functional parent is luteone. It is also related to or classified as hydroxyisoflavone, methoxyisoflavone.
The molecule <smiles>CCOP(O)(=O)OCC</smiles> is A  dialkyl phosphate having ethyl as the alkyl group. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of diethylphosphate(1-). It is also related to or classified as dialkyl phosphate.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC[N+](CC1)(CCC2=CC=C(C=C2)NC(=O)CCCC(=O)O)[O-]</smiles> is a dicarboxylic acid monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It has a role as an epitope. It is a piperidine N-oxide and a dicarboxylic acid monoamide. It derives from a glutaric acid.
The molecule <smiles>O1CC(CC=2C1=CC=3OC(C=CC3C2)(C)C)C4=C(O)C=C(OC)C=C4</smiles> is Gancaonin X. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> is an Aspidosperma alkaloid that is hoerhammericine in which the hydroxy group at position 19 has been converted to the corresponding acetate ester. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and that of the 19-acetoxy group on the hydroxy group of CHEBI:144372. Its functional parent is hoerhammericine.  It is also related to or classified as methyl ester . It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as Aspidosperma alkaloid, secondary amino compound, tertiary amino compound, organic heterohexacyclic compound.
The molecule <smiles>C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO</smiles> is an imidazobenzodiazepine that is midazolam in which one of the hydrogens of the methyl group is substituted by a hydroxy group. It is the major metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, an organochlorine compound, a member of monofluorobenzenes and an aromatic primary alcohol. It derives from a midazolam.
The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an apoptosis inducer, a tyrosine kinase inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of pyridines, a member of benzamides, an aromatic amine and a member of pyrimidines. It derives from a benzamide.
The molecule <smiles>O=C(O)C=CC=C[C@H]1C(=C[C@@H](OC)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid U. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1</smiles> is the anion formed by deprotonating bromfenac at the carboxyl proton.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organobromine compound . It is also related to or classified as benzophenones, aromatic amino-acid anion.
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C2=C3C=C(C(=O)C=C3OC4=C2C=C(C(=C4)O)CCC(=O)O)CCC(=O)O)C(=O)O</smiles> is a 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of 19-O-acetylhoerhammericine. The major species at pH 7.3. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19-acetoxy group on CHEBI:144372. It is a conjugate acid of 19-O-acetylhoerhammericine. It is also related to or classified as indole alkaloid cation, ammonium ion derivative.
The molecule <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O</smiles> is dication of 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol arising from protonation of the amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol. It is also related to or classified as guanidinium ion . It is also related to or classified as organic cation.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> is N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO</smiles> is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a pyrimidone, a carbobicyclic compound, a C-glycosyl pyrimidine, a primary alcohol and a secondary alcohol. It derives from a thymine.
The molecule <smiles>[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])C(C)=O</smiles> is A C21-steroid that is  pregnane substituted by an oxo group at position 20 and a hydroxy group at position 3.   It is also related to or classified as C21-steroid . It is also related to or classified as 3-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>[C-]#[N+]C1CCCCC1</smiles> is an isocyanide having a cyclohexyl group attached to nitrogen. It is also related to or classified as isocyanide .
The molecule <smiles>C1=CC(C=CC1O)(CC(=O)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion that is the conjugate base of prephenic acid; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a plant metabolite. It is a conjugate base of a prephenic acid.
The molecule <smiles>OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O</smiles> is pamoic acid. Its functional parent is 2-naphthoic acid. It is a conjugate acid of pamoate(2-). It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)O)C(=O)OC</smiles> is an Aspidosperma alkaloid with formula C21H24N2O4 found in Catharantheus lanceus. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It has the role of plant metabolite.  It is also related to or classified as methyl ester . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as Aspidosperma alkaloid, secondary amino compound, tertiary amino compound, organic heterohexacyclic compound.
The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C</smiles> is a 3beta-hydroxy steroid that is sitosterol substituted by an additional alpha-hydroxy group at position 7. It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a sitosterol. It derives from a hydride of a stigmastane.
The molecule <smiles>O1CC(C2=CC=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> is Dihydroformononetin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is tridecanoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tridecanoic acid.
The molecule <smiles>C1=CC(=CC=C1C(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-])Cl</smiles> is 4-chloro-N-[2-(4-nitroanilino)ethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1nc2[nH]cnc2c(=S)[nH]1</smiles> is A 2-aminopurine that is the 6-thiono derivative of 2-amino-1,9-dihydro-6H-purine. Incorporates into DNA and inhibits synthesis. Used in the treatment of leukaemia. It has the role of anticoronaviral agent. It has the role of antimetabolite. It has the role of antineoplastic agent. It is also related to or classified as 2-aminopurines .
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC(O)=O</smiles> is A dihydroxy monocarboxylic acid that is (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid in which the two hydroxy groups are located at positions 3 and 5 (the 3R,5S-stereoisomer). Used as its calcium salt for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has the role of antioxidant. It is a conjugate acid of pitavastatin(1-).    It is also related to or classified as monofluorobenzenes . It is also related to or classified as quinolines, dihydroxy monocarboxylic acid, cyclopropanes, statin (synthetic).
The molecule <smiles>CC1=NC=C(C(=N1)N)COP(=O)([O-])OP(=O)([O-])[O-]</smiles> is trianion of 4-amino-2-methyl-5-diphosphooxymethylpyrimidine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-amino-2-methyl-5-diphosphooxymethylpyrimidine.
The molecule <smiles>[H][C@]12SCC(\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(=O)OCOC(=O)C(C)(C)C</smiles> is the pivaloyloxymethyl ester prodrug of cefditoren. It has the role of antibacterial drug. It has the role of prodrug. Its functional parent is cefditoren. It is also related to or classified as pivaloyloxymethyl ester . It is also related to or classified as cephams . It is also related to or classified as oxime O-ether . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)O)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of hoerhammericine. The major species at pH 7.3. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It is a conjugate acid of hoerhammericine. It is also related to or classified as indole alkaloid cation, ammonium ion derivative.
The molecule <smiles>CC1=CC(=C(N1C2=CN=CC=C2)C)/C=C/3\\C(=O)NC(=S)S3</smiles> is a member of the class of thiazolidinone that is rhodanine in which the two methylene hydrogens have been replaced by a 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene group. A TRPA1 ligand that can be reversibly photoactivated. It has a role as a TRPA1 channel agonist. It is a member of pyrroles, a member of pyridines, an olefinic compound and a thiazolidinone. It derives from a rhodanine.
The molecule <smiles>CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O</smiles> is A C-nitro compound that is a bismorpholine consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane. It has the role of allergen. It is also related to or classified as C-nitro compound, morpholines.
The molecule <smiles>O=C1CCCCC1</smiles> is A cyclic ketone that consists of cyclohexane bearing a single oxo substituent. It has the role of human xenobiotic metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into D-glucopyranosyl derivatives. It is also related to or classified as glucotriose, partially-defined glycan.
The molecule <smiles>CC(=O)C(C1=CC=CC=C1)O</smiles> is a secondary alpha-hydroxy ketone that is benzene which is substituted by a 1-hydroxy-2-oxopropyl group at position 1. It is a secondary alpha-hydroxy ketone, a member of benzenes and a methyl ketone.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of uridine 3'-monophosphate (UMP). It is the predominant species at physiological pH. It has the role of human metabolite. It is also related to or classified as nucleoside 3'-phosphate(2-) .
The molecule <smiles>C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])CC)C(=O)OC</smiles> is an Aspidosperma alkaloid with molecular formula C21H24N2O3 found in the roots of Madagascar periwinkle (Catharanthus roseus, formerly known as Vinca rosea). It has the role of plant metabolite.  It is also related to or classified as methyl ester . It is also related to or classified as epoxide . It is also related to or classified as Aspidosperma alkaloid, organic heterohexacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.
The molecule <smiles>OC(CCCC(O)=O)C=CC=CC=CC(O)CC=CCCC(O)=O</smiles> is 18-carboxy dinor Leukotriene B4. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N</smiles> is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. It is a conjugate base of an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1C(=C[C@H](OC)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid T. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>N([C@@H](CCCNC(N)=N)B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O</smiles> is A C-terminal boronic acid petide that is N-acetyl-D-phenylalanyl-L-prolyl-L-arginine in which the C-termnal carboxy group has been replaced by a borono (-B(OH)2) group. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has the role of anticoagulant. It has the role of EC 3.4.21.5 (thrombin) inhibitor. It is also related to or classified as C-terminal boronic acid peptide, acetamides, guanidines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)CC(C)(CC(=O)O[C@H]1C[C@]2(C[C@@H]/3[C@@H](C[C@@H]2[C@@H]1C(C)C)C(=C)[C@@]4([C@H](C/C=C3/C)[C@H](OC(=O)[C@@H]4O)C)O)C)O</smiles> is a terpene lactone that is obtained from Codinea simplex and acts as an inhibitor of glycerophosphoinositol biosynthesis. It has a role as a fungal metabolite and a glycerophosphoinositol synthesis inhibitor. It is a terpene lactone, a tertiary alcohol and an olefinic compound.
The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])CC)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of lochnericine. The major species at pH 7.3. It is a conjugate acid of lochnericine. It is also related to or classified as indole alkaloid cation, ammonium ion derivative.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O</smiles> is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranoside. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and a beta-D-glucose.
The molecule <smiles>NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O</smiles> is an N-sulfonated monobactam antibiotic. It has the role of antibacterial drug. It is a conjugate acid of carumonam(1-). It is also related to or classified as monobactam.
The molecule <smiles>O1C(C2OC3=C(C2)C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)(C1)CO</smiles> is 20-Hydroxyrutacridone epoxide. Its functional parent is acridone. It is also related to or classified as acridines.