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1,5,5-trimethylpyrrolidin-2-one is a member of the class of pyrrolidine-2-ones that is pyrrolidine-2-one in which the hydrogen attached to the nitrogen and both of the hydrogens at position 5 are replaced by methyl groups. It is a N-alkylpyrrolidine and a member of pyrrolidin-2-ones. | CC1(CCC(=O)N1C)C |
Benzamidine(1+) is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine. | C1=CC=C(C=C1)C(=[NH2+])N |
Ethanolaminium(1+) is a primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an ethanolamine. | C(CO)[NH3+] |
6-cyclohexylsulfanyl-1-ethoxymethyl-5-isopropyluracil is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and cyclohexylsulfanyl groups, respectively. It is a pyrimidone and an aliphatic sulfide. It is functionally related to a uracil. | CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2 |
N-methylmesoporphyrin is a mesoporphyrin with an N-methyl substituent at the 22-position. It has a role as an epitope. It is a conjugate acid of a N-methylmesoporphyrin(2-). | CCC1=C(C2=CC3=C(C(=C(N3C)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C |
2-(oxaloamino)benzoic acid is an (oxaloamino)benzoic acid. It is functionally related to an anthranilic acid. | C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)O |
2,4-dioxopentanedioic acid is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is an oxo dicarboxylic acid and a beta-diketone. | C(C(=O)C(=O)O)C(=O)C(=O)O |
BMS 195614 is a carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of p-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) alpha-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment. It has a role as a retinoic acid receptor alpha antagonist. It is a member of quinolines, a member of benzoic acids and a secondary carboxamide. | CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C |
P-nitrophenylphosphocholine is a phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has a role as an epitope and a hapten. | C[N+](C)(C)CCOP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-] |
Phosphonoacetohydroxamic acid is the hydroxamate of phosphonoacetic acid. It is a hydroxamic acid and an organic phosphonate. It is functionally related to an acetic acid. | C(C(=O)NO)P(=O)(O)O |
Glycinium is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine. | C(C(=O)O)[NH3+] |
5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid is a C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and a member of phosphonic acids. It is functionally related to a valeric acid. | C1=CC(=CC=C1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-] |
Ferric hydroxide is a transition element molecular entity and a metallic base. | O.O.O.[Fe] |
Hexaethylene glycol monophosphate is a hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group. It is functionally related to a hexaethylene glycol. | C(COCCOCCOCCOCCOCCOP(=O)(O)O)O |
2-phospholactic acid is the phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid. | CC(C(=O)O)OP(=O)(O)O |
Dicyanoaurate(1-) is a gold coordination entity. | [C-]#N.[C-]#N.[Au+] |
5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is a triamino-1,3,5-triazine having a polysubstituted naphthalene group attached to one of the exocyclic nitrogens. It has a role as an epitope and a dye. It is a triamino-1,3,5-triazine, an aminonaphthalenesulfonic acid and a monoazo compound. | C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)N)N)O)S(=O)(=O)O |
2,6-difluorobenzenesulfonamide is a sulfonamide. It is functionally related to a 1,3-difluorobenzene. | C1=CC(=C(C(=C1)F)S(=O)(=O)N)F |
3,5-difluorobenzenesulfonamide is a sulfonamide. It is functionally related to a 1,3-difluorobenzene. | C1=C(C=C(C=C1F)S(=O)(=O)N)F |
SR12813 is an organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has a role as a pregnane X receptor agonist. It is a member of phenols and an organic phosphonate. | CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC |
6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by benzyloxymethyl, isopropyl, and benzyl groups, respectively. It is functionally related to a uracil. | CC(C)C1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)CC3=CC=CC=C3 |
Tricarbonyl(1,10-phenanthroline)rhenium(1+) is a rhenium coordination entity. | [C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Re] |
2-bromoprop-2-en-1-ol is an organobromine compound and a propenol. | C=C(CO)Br |
N-(indol-3-ylacetyl)glycine is an N-acylglycine in which the N-acyl group is specified as indol-3-ylacetyl. It is a N-acylglycine and an indoleacetic acid amide conjugate. | C1=CC=C2C(=C1)C(=CN2)CC(=O)NCC(=O)O |
Spermine(4+) is an ammonium ion obtained by the protonation of all four amino groups of spermine. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a spermine. | C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+] |
N-[4-(4-nitrophenylphospho)butanoyl]alanine is an alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to the nitrogen of alanine. It is an alanine derivative, a C-nitro compound and an aryl phosphonate. | CC(C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-] |
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(4-chlorophenyl)urea is a member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes and a member of phenylureas. | CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C |
2',6'-dichlorobiphenyl-2,3-diol is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2,6-dichlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a dichlorobenzene. It is functionally related to a biphenyl-2,3-diol. | C1=CC(=C(C(=C1)O)O)C2=C(C=CC=C2Cl)Cl |
Triazane is a nitrogen hydride. | NNN |
3-{[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)carbonyl]amino}propanoic acid is an N-methylated dihydro acridine carrying carbonitrile and N-carboxyethylcarbamoyl substituents at C-9. It has a role as a hapten. | CN1C2=CC=CC=C2C(C3=CC=CC=C31)(C#N)C(=O)NCCC(=O)O |
9-(2-carboxyethyl)-10-methylanthracene endoperoxide is a peroxide-bridged anthracene substituted at the bridgeheads with methyl and carboxyethyl groups. It has a role as a hapten. It is a member of anthracenes, an organic peroxide and a monocarboxylic acid. | CC12C3=CC=CC=C3C(C4=CC=CC=C41)(OO2)CCC(=O)O |
3-(10-methyl-9-anthryl)propanoic acid is anthracene substituted at C-9 by a propionic acid group and at C-10 by a methyl group. It is a member of anthracenes and a monocarboxylic acid. | CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CCC(=O)O |
PD173955 is a dichlorobenzene, a methyl sulfide, a pyridopyrimidine and an aryl sulfide. It has a role as a tyrosine kinase inhibitor. | CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC |
2,3-difluorobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively. It is an organofluorine compound and a member of benzyl alcohols. | C1=CC(=C(C(=C1)F)F)CO |
(4-hydroxy-3-nitrophenyl)acetic acid is a monocarboxylic acid that is acetic acid carrying a 2-hydroxy-3-nitrophenyl substituent at C-2. It has a role as a hapten. It is a conjugate acid of a (4-hydroxy-3-nitrophenyl)acetate. | C1=CC(=C(C=C1CC(=O)O)[N+](=O)[O-])O |
Sulfenic acid is a sulfur oxoacid. It is a conjugate acid of a sulfenate. It derives from a hydride of a hydrogen sulfide. | OS |
N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propylimidazol-5-yl]pyrimidin-2-amine is a member of the class of piperidinylimidazoles that is 1-methyl-4-(1-propylimidazol-2-yl)piperidine carrying additional 3,4-dichlorophenyl and 2-(cyclopropylamino)pyrimidin-4-yl substituents at positions 4 and 5 respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is an aminopyrimidine, a piperidinylimidazole, a dichlorobenzene, a member of cyclopropanes and a tertiary amino compound. | CCCN1C(=NC(=C1C2=NC(=NC=C2)NC3CC3)C4=CC(=C(C=C4)Cl)Cl)C5CCN(CC5)C |
9-(4-hydroxyphenyl)-2,7-phenanthroline is a member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a 4-hydroxyphenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of phenanthrolines and a member of phenols. | C1=CC2=C(C=C(C=N2)C3=CC=C(C=C3)O)C4=C1C=CN=C4 |
Hydroaurantiogliocladin is an ubiquinol. | CC1=C(C(=C(C(=C1O)OC)OC)O)C |
GW 3965 is a diarylmethane. | C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4 |
Ubiquinol is a member of hydroquinones. It has a role as an Escherichia coli metabolite and a mouse metabolite. | CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)C |
LY 364947 is a member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a member of pyridines and a member of quinolines. | C1=CC=C2C(=C1)C(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4 |
Pentasulfane is a sulfur hydride. It is a conjugate acid of a pentasulfanide. | SSSSS |
Di-mu-sulfido-diiron(0) is a di-mu-sulfido-diiron. | [SH-].[SH-].[Fe].[Fe+2] |
2-(7-aminoheptyl)guanidine is a member of the class of guanidines in which the imino hydrogen of guanidine itself has been replaced by a 7-aminoheptyl group. It is an inhibitor of deoxyhypusine synthase activity (GO:0034038). It has a role as an EC 2.5.1.46 (deoxyhypusine synthase) inhibitor and an antineoplastic agent. It is a member of guanidines and a primary amino compound. | C(CCCN)CCCN=C(N)N |
Oxidized Oplophorus luciferin is a member of pyrazines. It has a role as a member of oxidized luciferins. It is functionally related to an Oplophorus luciferin. | C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O |
8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide is a carboxamidine, a member of naphthalenes and an aminopyrimidine. | C1=CC2=C(C=C(C=C2)C(=N)N)C(=C1)NC3=NC=CC=N3 |
Glycolaldehyde phosphate is a member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a phospho group. It is an aldehyde and a monoalkyl phosphate. It is functionally related to a glycolaldehyde. It is a conjugate acid of a glycolaldehyde phosphate(2-). | C(C=O)OP(=O)(O)O |
2-phenylethanaminium is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine. | C1=CC=C(C=C1)CC[NH3+] |
3-phenylpropylaminium is a primary ammonium ion that is the conjugate acid of 3-phenylpropylamine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 3-phenylpropylamine. | C1=CC=C(C=C1)CCC[NH3+] |
4-(7-butyl-1,5-dihydropyrrolo[2,3-b]pyrazin-6-ylidene)-1-cyclohexa-2,5-dienone is a member of quinomethanes. | CCCCC1=C(NC2=NC=CN=C12)C3=CC=C(C=C3)O |
6-bromoindirubin-3'-oxime is a member of the class of biindoles that is indirubin substituted at position 6 by a bromo group and in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a ketoxime, an organobromine compound, a member of oxindoles and a biindole. | C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=CC(=C4)Br)O)N=O |
1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by an (N-methylpiperidinio)methyl group. It has a role as a hapten. It is a monocarboxylic acid amide, a piperidinium ion and a member of benzamides. | C[N+]1(CCCCC1)CC2=CC=C(C=C2)C(=O)NCCO |
8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine is a member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of 6-aminopurines, an organofluorine compound, an acetylenic compound, a member of methoxybenzenes and a member of monochlorobenzenes. It is functionally related to an adenine. | COC1=C(C(=C(C(=C1)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N)Cl)OC)OC |
1,5-naphthyridine, 2-[3-(6-methyl-2-pyridinyl)-1h-pyrazol-4-yl]- is a pyrazolopyridine. | CC1=NC(=CC=C1)C2=C(C=NN2)C3=NC4=C(C=C3)N=CC=C4 |
DL-Glyceraldehyde 2-Phosphate is a monoalkyl phosphate. | C(C(C=O)OP(=O)(O)O)O |
Roflumilast is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a member of benzamides, a chloropyridine, an aromatic ether, an organofluorine compound and a member of cyclopropanes. | C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F |