mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)C(=O)[C@H]2O)[C@H](N)C[C@@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CO</smiles> is 3''-Oxogentamicin A2. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>O[Cr](=O)(=O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in chromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a chromic acid. It is a conjugate acid of a chromate(2-).
The molecule <smiles>C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C</smiles> is an organophosphate oxoanion that is a trianion resulting from the removal of all three protons from the diphosphate group of 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate. The major species at pH 7.3. It is a conjugate base of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyl alditol consistion of a D-glucopyranose and a D-manitol residue joined in sequence by a (1->1) glycosidic bond. Its functional parent is D-mannitol. Its functional parent is D-glucopyranose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>[H]C(=C([H])c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)N(C)C</smiles> is 4-dimethylamino-4'-nitrostilbene. It has the role of fluorochrome. It is also related to or classified as substituted aniline.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epiafzelechin. It has a role as a Camellia sinensis metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epiafzelechin.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)C</smiles> is an N-acetyl-L-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-alanine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-alaninate.
The molecule <smiles>CCCCCC/C=C/C=C(/CCCCCCCC(=O)O)\\OO</smiles> is a hydroperoxy fatty acid that is (9E,11E)-octadeca-9,11-dienoic acid carrying a hydroperoxy group at position 9. It is a lipid hydroperoxide, a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from a 9E,11E-octadecadienoic acid.
The molecule <smiles>COC1=CC2=NC3=C(OC2=C(OC)C1=O)C=CC(CO)=C3</smiles> is A member of the class phenoxazines that is 3H-phenoxazine substituted by methoxy, oxo, methoxy and hydroxymethyl groups at positions 2, 3, 4 and 8, respectively. It is a red pigment produced by the soil bacterium Streptomyces michiganensis. It has the role of biological pigment. It has the role of neuroprotective agent. It has the role of bacterial metabolite.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as phenoxazine, cyclic ketone, diether.
The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1</smiles> is homatropine methylbromide. It has the role of muscarinic antagonist. It has the role of anti-ulcer drug. It has the role of antispasmodic drug. It is also related to or classified as azabicycloalkane, organic bromide salt.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4F</smiles> is (5S,6R,9R)-14-[[cyclopropyl(oxo)methyl]amino]-N-(2-fluorophenyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan.
The molecule <smiles>C[C@@H](N)C(=O)N[C@H](C)C(O)=O</smiles> is A dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen. It is a component of bacterial peptidoglycan and forms an important target for development of antibacterial drugs. It has the role of Escherichia coli metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC1=C(C=CC(=C1C)OC)C[C@H](C(=O)O)N</smiles> is an O,2,3-trimethyltyrosine that has D-configuration at the 2-position. It is an O,2,3-trimethyltyrosine and a D-tyrosine derivative. It is an enantiomer of a L-O,2,3-trimethyltyrosine.
The molecule <smiles>C([C@H](COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion that is the dianion of sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sn-glycerol 3-phosphate.
The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C(=C\\C(=O)O)\\C=C/C(=O)O</smiles> is the cis,cis-isomer of muconic acid. It is produced during the degradation of chlorobenzene by bacteria like Bacillus. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (2Z,4Z)-5-carboxypenta-2,4-dienoate.
The molecule <smiles>[H][C@]1(CCC(=C)C=C1)C(C)C</smiles> is A beta-phellandrene in which the chiral centre has S configuration. It has the role of plant metabolite. It is also related to or classified as beta-phellandrene .
The molecule <smiles>CC1=C(C=NN1)C(=O)O</smiles> is a member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.
The molecule <smiles>CCN(CC)C(=O)SCC1=CC=CC=C1Cl</smiles> is a monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-chlorobenzyl group at the the sulfur atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of monochlorobenzenes and a monothiocarbamic ester.
The molecule <smiles>CCOC(=O)c1cncn1[C@H](C)c1ccccc1</smiles> is the ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity. It has the role of sedative. It has the role of intravenous anaesthetic. Its functional parent is 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is also related to or classified as ethyl ester . It is also related to or classified as imidazoles.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4S,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1=CC(CCC(=O)C)=CC(O)=C1O)C</smiles> is 4-(3,4-dihydroxy-5-methoxyphenyl)butan-2-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O</smiles> is a substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid, a substituted aniline, an amino acid and a secondary amino compound.
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/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-nonaprenylbenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl respectively. It has the role of epitope. It is also related to or classified as phosphatidylinositol.
The molecule <smiles>COC1=C(C=C(C=C1)C(=O)C(CO)OC2=CC=CC=C2OC)OC</smiles> is an aromatic ketone that is propanone substituted by a 3,4-dimethoxyphenyl group at position 1, a hydroxy group at position 3 and a 2-methoxyphenoxy group at position 2 respectively. It is an aromatic ketone, a dimethoxybenzene and a primary alcohol.
The molecule <smiles>CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O</smiles> is a benzimidazolecarboxylic acid that is 1H-benzimidazole-7-carboxylic acid substituted by an ethoxy group at position 2 and a ({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl) group at position 1. It is a angiotensin receptor antagonist used for the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an environmental contaminant and a xenobiotic. It is a benzimidazolecarboxylic acid and a biphenylyltetrazole. It is a conjugate acid of a candesartan(2-).
The molecule <smiles>OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A stereoisomer of rosmarinic acid having (R)-configuration. It has the role of geroprotector. It has the role of plant metabolite. It is a conjugate acid of (R)-rosmarinate. It is also related to or classified as rosmarinic acid .
The molecule <smiles>CSCC[C@@H](C(=O)O)NC=O</smiles> is a L-methionine derivative in which one of the hydrogens attached to the nitrogen is replaced by a formyl group. It has a role as a metabolite. It is a proteinogenic amino acid, a N-formyl amino acid and a L-methionine derivative. It is a conjugate acid of a N-formyl-L-methioninate.
The molecule <smiles>CCN(CC)C(=O)C1=CC=CC(=C1)C</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. It has a role as an insect repellent, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid amide and a member of benzamides. It derives from a m-toluic acid.
The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/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)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of thirteen isoprenoid units. It has a role as an electron donor.
The molecule <smiles>CC1=C(C(=O)N(N1)C2=C(C=C(C=C2)Br)Br)C(=NCC3=CC=CC=C3)C</smiles> is a ring assembly that is the 2-(2,4-dibromophenyl) derivative of 4-[1-(benzylamino)ethylidene]-5-methyl-2,4-dihydropyrazol-3-one. It is an enamine, an organobromine compound and a pyrazolone.
The molecule <smiles>[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> is an unsymmetrical cationic C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as cyanine dye, quinolinium ion, benzoxazolium ion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCNC(=O)N)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a L-homocitrulline.
The molecule <smiles>C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C[C@H](C)O</smiles> is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has a role as an antimicrobial agent, an antifungal agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a Penicillium metabolite. It is an azaphilone, a carboxylic ester, an enone, a cyclic ether, a member of isochromenes and a secondary alcohol.
The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]([C@H]([C@@H]2[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O2)OC(=O)C)(C)O)OC(=O)C)/C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, a macrocycle and a tertiary alcohol.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It has the role of mouse metabolite. Its functional parent is 2-methoxy-17beta-estradiol. It is a conjugate acid of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).   It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, aromatic ether.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-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>CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CCN)NC4=NC=CC(=N4)C5=CN=CC=C5</smiles> is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. It is a N-alkylpiperazine, a member of pyrimidines and a member of pyridines. It derives from an imatinib.
The molecule <smiles>[Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1</smiles> is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has the role of muscarinic antagonist. It has the role of antispasmodic drug. It is also related to or classified as hydrochloride.
The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is an allose phosphate consisting of D-allose having a monophosphate group at the 6-position. It has the role of Escherichia coli metabolite. Its functional parent is D-allose. It is a conjugate acid of D-allose 6-phosphate(2-). It is also related to or classified as allose phosphate.
The molecule <smiles>CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[Na+]</smiles> is an organic sodium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin sodium.
The molecule <smiles>CC(CCC=C(C)C)CCO</smiles> is a monoterpenoid that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7. It has a role as a plant metabolite.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(5R,6R,9R)-8-[(2,5-difluorophenyl)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]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O</smiles> is a methyl ester that is methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenolic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group. It is an aromatic ether, a member of ethanolamines, a methyl ester, a secondary alcohol and a secondary amino compound. It derives from a 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/SC)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)acryloyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)acryloyl-CoA.
The molecule <smiles>O([C@@H]1[C@@]2([C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)([C@]([C@@H](O)C5)([C@@]6(O[C@@](CC6)(C(O)(C)C)[H])C)[H])C)C)(C1)[H])CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](OC(=O)C)[C@H]7O)C2(C)C)[H])[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO</smiles> is Isoastragaloside II.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>C=C(CCO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is a 6-O-acyl-D-glucose that is the 6-O-(4-hydroxy-2-methylenebutanoyl) derivative of D-glucopyranose. It has a role as an allergen and a metabolite. It is a 6-O-acyl-D-glucose and a homoallylic alcohol. It derives from a D-glucopyranose.
The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43</smiles> is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has a role as a serotonergic antagonist, an antiemetic, a nicotinic acetylcholine receptor agonist, a trypanocidal drug, an immunomodulator, a neuroprotective agent, an apoptosis inhibitor and an anti-inflammatory agent. It is an indolyl carboxylate ester, an azabicycloalkane and a tertiary amino compound. It derives from an indole-3-carboxylic acid and a tropine. It is a conjugate base of a tropisetron(1+).
The molecule <smiles>[H]C(=O)CCO</smiles> is 3-hydroxypropanal.  It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as propanals.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-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>C1=2C(C(C)C(N1)=O)=CC=CC2</smiles> is A member of the class of oxindoles that is oxindole (1,3-dihydro-2H-indol-2-one) in which one of the hydrogens at position 3 has been replaced by a methyl group.  It is also related to or classified as methylindole . It is also related to or classified as oxindoles.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N</smiles> is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine bisphosphate, an acyl sulfate and a purine ribonucleoside bisphosphate. It derives from a 5'-adenylyl sulfate and an adenosine 3',5'-bismonophosphate. It is a conjugate acid of a 3'-phosphonato-5'-adenylyl sulfate(4-).
The molecule <smiles>OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O</smiles> is A tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. It is also related to or classified as benzoic acids, tetracarboxylic acid.
The molecule <smiles>C(C(C(/C=C/CCCCC/C=C/C)C(=O)[O-])(C(=O)[O-])O)C(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C)C</smiles> is a lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid.
The molecule <smiles>CC(=O)OC1=CC=CC=C1C(=O)[O-]</smiles> is a benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. It derives from a salicylate. It is a conjugate base of an acetylsalicylic acid.
The molecule <smiles>C[C@]12CC[C@H](C1(C)C)C[C@H]2OP(=O)(O)OP(=O)(O)O</smiles> is a monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (-)-borneol. It is a conjugate acid of a (-)-bornyl diphosphate(3-). It is an enantiomer of a (+)-bornyl diphosphate.
The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is sucrose 6(F)-phosphate. It has the role of Escherichia coli metabolite. Its functional parent is sucrose. It is a conjugate acid of sucrose 6(F)-phosphate(2-). It is also related to or classified as disaccharide phosphate.
The molecule <smiles>[H][N+]([H])([H])[H].OP(O)([O-])=O</smiles> is the ammonium salt of phosphoric acid (molar ratio 1:1). It has the role of fertilizer. It is also related to or classified as ammonium salt.
The molecule <smiles>CCCCCCCCC1=CC(=CC=C1)NC(=O)[C@@H](COP(=O)(O)O)N</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of O-phospho-D-serine with the amino group of m-octylaniline. An analogue of sphingosine-1-phosphate (S1P), it is a potent antagonist for both S1P1 and S1P3 receptors. It can inhibit S1P-induced migration of thyroid cancer cells, ovarian cancer cells, and neural stem cells. It has a role as a sphingosine-1-phosphate receptor 3 antagonist and a sphingosine-1-phosphate receptor 1 antagonist. It is a D-serine derivative, a secondary carboxamide, an organic phosphate, a phosphoric ester and an aromatic amide. It derives from an O-phospho-D-serine.