JAZL/ChemGist-CHON huggingface dataset:
Compound: 1,8-Diaminonaphthalene
SMILES: Nc1c2c(N)cccc2ccc1
InChIKey: YFOOEYJGMMJJLS-UHFFFAOYSA-N
Synonyms: 1,8-Diaminonaphthalene, 479-27-6, 1,8-Naphthalenediamine, IKA7029YH9, NSC-6081, DTXSID6044432, RefChem:417919, DTXCID4024432, 207-529-8, Naphthalene-1,8-diamine, 1,8-Naphthylenediamine, MFCD00004033, NSC 6081, EINECS 207-529-8, UNII-IKA7029YH9, AI3-03804, CCRIS 8398, 1,8-Diamine naphthaline; 1,8-Diaminonaphthalene; 1,8-Naphthylenediamine; NSC 6081, 1,8-diaminonapthalene, 1,8-diamino naphthalene, 1,8-naphthalene diamine, EC 207-529-8, Naphthalene, 1,8-diamino-, SCHEMBL65699, BIDD:GT0112, SCHEMBL624345, 1,8-Diaminonaphthalene, 97%, 1,8-Diaminonaphthalene, 99%, CHEMBL595537, orb3030292, SCHEMBL29349435, NSC6081, Fr14078, Naphthalene-1,8-diamine, technical, STR04194, 1,8-NAPHTHALENEDIAMINE [MI], BBL011335, NSC801663, SBB057082, STL146425, AKOS000120346, CS-W016202, NSC-801663, PS-4034, s12373, AC-11649, SY035723, DB-038156, D0102, NS00010629, ST50824689, EN300-20681, F235685, Q3277541, 1,8-Diaminonaphthalene, technical, >=95.0% (HPLC), InChI=1/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H, 120516-61-2
Theoretical properties:
molecular_formula: C10H10N2
molecular_weight: 158.20 g/mol
exact_mass: 158.084398327 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 52 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0000293 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diaminonaphthalene describes several isomers containing naphthalene substituted with two amine groups (NH2), also called naphthalenediamines.  All isomers are white solids that tend to air-oxidize.  The 2,3-, 1,5-, and 1,8- derivatives have attracted most attention.

1,2-Diaminonaphthalene 938-25-0
1,3-Diaminonaphthalene 24824-28-0
1,4-Diaminonaphthalene 2243-61-0
1,5-Diaminonaphthalene 2243-62-1
1,7-Diaminonaphthalene 2243-64-3
1,8-Diaminonaphthalene 479-27-6
2,3-Diaminonaphthalene 771-97-1
2,6-Diaminonaphthalene 2243-67-6
2,7-Diaminonaphthalene 613-76-3
SMILES: O=C1/C(=N\NC(=O)N)/C=C2C(O)CN(C2=C1)C
InChIKey: XSXCZNVKFKNLPR-SDQBBNPISA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CARBAZOCHROME is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Tetragalacturonic acid hydroxymethylester
SMILES: O=C(OCO)[C@H]1O[C@H](O[C@H]2[C@H](O[C@H](O)[C@@H]([C@H]2O)O)C(=O)OCO)[C@H](O)[C@H]([C@H]1O[C@H]3O[C@H](C(=O)OCO)[C@H](O[C@H]4O[C@H](C(=O)OCO)[C@H](O)[C@@H]([C@H]4O)O)[C@@H]([C@H]3O)O)O
InChIKey: PGQMFCVZFGJVNB-LRVJTQDXSA-N
Synonyms: Tetragalacturonic acid hydroxymethylester, UNII-94C20R1E96, 94C20R1E96, CHEBI:136025, DB13621, PD122289, Q7706352, TETRAGALACTURONIC ACID HYDROXYMETHYLESTER [WHO-DD], hydroxymethyl 6-(hydroxymethyl)-alpha-D-galactopyranuronosyl-(1->4)-6-(hydroxymethyl)-alpha-D-galactopyranuronosyl-(1->4)-6-(hydroxymethyl)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronate
Theoretical properties:
molecular_formula: C28H42O29
molecular_weight: 842.6 g/mol
exact_mass: 842.18117530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 14
hydrogen_bond_acceptor_count: 29
rotatable_bond_count: 18
heavy_atom_count: 57
topological_polar_surface_area: 453 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tetragalacturonic acid hydroxymethylester is a linear tetrasaccharide consisting of four hydroxymethyl alpha-D-galacturonosyl residues linked sequentially (14). It is an antihemorrhagic agent. It has a role as a hematologic agent. It is a carbohydrate acid ester and a tetrasaccharide.
chebi: A linear tetrasaccharide consisting of four hydroxymethyl α-<small>D</small>-galacturonosyl residues linked sequentially (1→4). It is an antihemorrhagic agent.
wikipedia: Tetragalacturonic acid hydroxymethylester is a local antihemorrhagic. It is derived from apple pectin. It is not used clinically, but research in the 1970s suggests that pectin and analogues may inhibit fibrinolysis in vitro.
Compound: galactitol
SMILES: O[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N
Synonyms: galactitol, 608-66-2, dulcite, dulcose, Euonymit, Melampyrin, Melampyrit, Melampyrite, Melampyrum, D-Dulcitol, (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol, meso-galactitol, 113ZQ1Y7DD, CHEBI:16813, NSC-1944, RefChem:633477, GlyTouCan:G25565DN, G25565DN, 210-165-2, dulcitol, D-Galactitol, (2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol, MFCD00064288, 2234851-14-8, DTXSID1046051, rel-(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol, DTXCID9026051, CAS-608-66-2, UNII-113ZQ1Y7DD, L-galactitol, Galactitol CRS, Dulcitol, puriss., NCGC00159410-03, NCGC00159410-04, NSC 1944, Dulcite (Standard), EINECS 210-165-2, Ambap5938, Dulcitol, >=99%, Xylitol EP Impurity B, GALACTITOL [MI], AI3-19423, Epitope ID:114704, GALACTITOL [USP-RS], SCHEMBL25162, orb1310526, orb3025595, SCHEMBL3957932, CHEMBL1773904, HY-Y0418R, MSK3111, HY-Y0418, Tox21_111643, Tox21_111644, s3864, AKOS008145350, Tox21_111643_1, Tox21_111644_1, CCG-266441, DS-6321, EBC-252077, MD01368, NCGC00164353-05, NCGC00166072-02, AC-34851, SY012893, CS-0015135, CS-0356545, G0005, NS00074158, T0529, EN300-66855, C01697, D-9500, F240480, Q420367, LACTITOL MONOHYDRATE IMPURITY D [EP IMPURITY], Z1065647778, 118FFB2B-9CDF-4CF4-9706-6865B46BA004, Galactitol, European Pharmacopoeia (EP) Reference Standard, Galactitol, United States Pharmacopeia (USP) Reference Standard, Galactitol, Pharmaceutical Secondary Standard; Certified Reference Material
Theoretical properties:
molecular_formula: C6H14O6
molecular_weight: 182.17 g/mol
exact_mass: 182.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 189.5 °C
solubility: 31,0 mg/mL at 15 °C
Descriptions:
pubchem: Galactitol is an optically inactive hexitol having meso-configuration. It has a role as a metabolite, a mouse metabolite, an Escherichia coli metabolite and a human metabolite.
chebi: An optically inactive hexitol having <i>meso</i>-configuration.
chembl: GALACTITOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Galactitol (dulcitol) is a sugar alcohol, the reduction product of galactose. It has a slightly sweet taste. In people with galactokinase deficiency, a form of galactosemia, excess dulcitol forms in the lens of the eye leading to cataracts.
Galactitol is produced from galactose in a reaction catalyzed by aldose reductase.
The other common galactose metabolism defect is a defect in galactose-1-phosphate uridylyltransferase, an autosomal recessive disorder, which also causes a buildup of galactitol as a result of increased concentrations of galactose-1-phosphate and galactose. This disorder leads to cataracts caused by galactitol buildup.
Compound: Y8N5L9ASF9
SMILES: o1cc(-c2cc3ncn(c3cc2)-c4cc(-n5cncc5)ccc4)cc1
InChIKey: QMKRPSVBKKEAKS-UHFFFAOYSA-N
Synonyms: Y8N5L9ASF9, NS-2664, LS-193,048, 184097-13-0, 5-(3-Furanyl)-1-(3-(1H-imidazol-1-yl)phenyl)-1H-benzimidazole, 1H-Benzimidazole, 5-(3-furanyl)-1-(3-(1H-imidazol-1-yl)phenyl)-, RefChem:166918, UNII-Y8N5L9ASF9, SCHEMBL2643078, DTXSID501027579, Q6955225, 5-(3-Furyl)-1-[3-(1H-imidazol-1-yl)phenyl]-1H-benzimidazole
Theoretical properties:
molecular_formula: C20H14N4O
molecular_weight: 326.4 g/mol
exact_mass: 326.11676108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 48.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: NS-2664 (LS-193,048) is an anxiolytic drug with a novel chemical structure, developed by the small pharmaceutical company NeuroSearch. It has similar effects to benzodiazepine drugs, but is structurally distinct and so is classed as a nonbenzodiazepine anxiolytic. NS-2664 is a potent but non-selective partial agonist at GABAA receptors, although with little efficacy at the α1 subtype and more at α2 and α3. It has potent anticonvulsant effects in animal studies, but a relatively short duration of action, and produces little sedative effects or physical dependence.
SMILES: O(/N=C(/c1cc2ncn(c2cc1)-c3cc(-c4cnccc4)ccc3)\C)CC
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
SMILES: O=C(OCC1OC(Oc2c(cccc2)Cc3ccc(OC)cc3)C(O)C(C1O)O)OCC
InChIKey: QLXKHBNJTPICNF-UHFFFAOYSA-N
Synonyms: ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate, CHEMBL450044, GW 869682X, BDBM50351429, DS-017742
Theoretical properties:
molecular_formula: C23H28O9
molecular_weight: 448.5 g/mol
exact_mass: 448.17333247 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 10
heavy_atom_count: 32
topological_polar_surface_area: 124 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL23072082
SMILES: O=C(OCC1OC(Oc2nn(C(C)C)c(c2Cc3ccc(OC(C)C)cc3)C)C(O)C(C1O)O)OCC
InChIKey: UAOCLDQAQNNEAX-UHFFFAOYSA-N
Synonyms: SCHEMBL23072082, HMS5087N03, SB16862, ethyl ((3,4,5-trihydroxy-6-((4-(4-isopropoxybenzyl)-1-isopropyl-5-methyl-1H-pyrazol-3-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl) carbonate
Theoretical properties:
molecular_formula: C26H38N2O9
molecular_weight: 522.6 g/mol
exact_mass: 522.25773079 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 12
heavy_atom_count: 37
topological_polar_surface_area: 142 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: aranidipine
SMILES: O=[N+]([O-])c1c(cccc1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OCC(=O)C
InChIKey: NCUCGYYHUFIYNU-UHFFFAOYSA-N
Synonyms: aranidipine, 86780-90-7, Sapresta, Mpc-1304, MPC1304, Aranidipino, DTXSID9048649, 4Y7UR6X2PO, 3-METHYL 5-(2-OXOPROPYL) 2,6-DIMETHYL-4-(2-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE, 3-O-methyl 5-O-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, DTXCID6028575, aranidipinum, RefChem:559905, methyl 2-oxopropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic acid, Aranidipine [INN], (+-)-Acetonyl methyl 1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-3,5-pyridinedicarboxylate, 3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(2-NITROPHENYL)-, 3-METHYL 5-(2-OXOPROPYL) ESTER, NCGC00182054-02, MPC 1304, CAS-86780-90-7, CCRIS 6724, UNII-4Y7UR6X2PO, Sapresta (TN), Aranidipine (Standard), Aranidipine (JAN/INN), ARANIDIPINE [MI], ARANIDIPINE [JAN], Aranidipine (MPC1304), ARANIDIPINE [MART.], Aranidipine (MPC1304)?, SCHEMBL49910, ARANIDIPINE [WHO-DD], orb1301842, CHEMBL2104030, SCHEMBL29661509, CHEBI:31232, GTPL11744, GLXC-01783, HY-U00212R, MPC1304;CCRIS-6724, Tox21_113003, AC-907, EX-A11955, HY-U00212, AKOS015967075, Tox21_113003_1, CS-7341, DB09229, O5-acetonyl O3-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, NCGC00182054-03, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-oxopropyl ester, BS-18193, DB-090281, D01562, D81791, Q4784109, Methyl 2-oxopropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, (+/-)-ACETONYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(O-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE, 2-oxopropyl 5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Theoretical properties:
molecular_formula: C19H20N2O7
molecular_weight: 388.4 g/mol
exact_mass: 388.12705098 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 128 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 149-150ºC
solubility: Insoluble
Descriptions:
pubchem: Aranidipine is an organic molecular entity.
chembl: ARANIDIPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Aranidipine (INN, trade name Sapresta) is a calcium channel blocker. It is a dihydropyridine derivative with two active metabolites (M-1α and M-1β). It was developed by Maruko Seiyaku and has the formula methyl 2-oxopropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate. Its main use is as a hypotensive, reducing blood pressure.
Compound: CP-154526
SMILES: n1c(N(CCCC)CC)c2c(n(-c3c(cc(C)cc3C)C)cc2C)nc1C
InChIKey: FHQYJZCJRZHINA-UHFFFAOYSA-N
Synonyms: CP-154526, CP 154,526, CP 154526, CP-154,526, 9A549FB00R, CP154,526, N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[3,2-e]pyrimidin-4-amine, N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo(3,2-e)pyrimidin-4-amine, RefChem:919117, 157286-86-7, butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine, CHEMBL9946, CP154526, N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine, CHEMBL475903, N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo(2,3-d)pyrimidin-4-amine, 7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE, N-BUTYL-N-ETHYL-2,5-DIMETHYL-7-(2,4,6-TRIMETHYLPHENYL)-, 7H-PYRROLO(2,3-D)PYRIMIDIN-4-AMINE, N-BUTYL-N-ETHYL-2,5-DIMETHYL-7-(2,4,6-TRIMETHYLPHENYL)-, PDSP1_001299, N-BUTYL-N-ETHYL-2,5-DIMETHYL-7-(2,4,6-TRIMETHYLPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE, UNII-9A549FB00R, GTPL3495, orb1700825, SCHEMBL5707848, SCHEMBL29706373, FHQYJZCJRZHINA-UHFFFAOYSA-N, DTXSID201027582, BDBM50058163, BDBM50369802, PDSP2_001283, AKOS032946677, AB07693, EBC-501106, NCGC00378725-02, HY-12130, MS-33225, CS-0003100, CP-154526-1, Q5013574, N-butyl-N-ethyl-7-mesityl-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Butyl-ethyl-[2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amine
Theoretical properties:
molecular_formula: C23H32N4
molecular_weight: 364.5 g/mol
exact_mass: 364.26269704 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 34 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CP-154526 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: CP-154,526 is a potent and selective antagonist of the corticotropin releasing hormone receptor 1 developed by Pfizer.
CP-154,526 is under investigation for the potential treatment of alcoholism.
Compound: SCHEMBL147894
SMILES: O1[C@H](OC2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@@H]([C@H]3O)NC)[C@H](N)C[C@@H]2N)[C@H](N)CC[C@H]1CNC
InChIKey: DNYGXMICFMACRA-KVJMWFOWSA-N
Synonyms: SCHEMBL147894
Theoretical properties:
molecular_formula: C20H41N5O7
molecular_weight: 463.6 g/mol
exact_mass: 463.30059866 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 7
heavy_atom_count: 32
topological_polar_surface_area: 200 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DKP4YGH6WN
SMILES: O(c1nn2c(nnc2cc1C3CCC3)-c4ccccc4)Cc5ncnn5C
InChIKey: VACJUKKURQMWHE-UHFFFAOYSA-N
Synonyms: DKP4YGH6WN, TP-13, 202930-12-9, 1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-3-phenyl-, 7-Cyclobutyl-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-3-phenyl-1,2,4-triazolo(4,3-b)pyridazine, 7-Cyclobutyl-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-3-phenyl-1,2,4-triazolo[4,3-b]pyridazine, RefChem:190528, UNII-DKP4YGH6WN, CHEMBL375742, SCHEMBL220805, BDBM50176776, DB-384175, 7-cyclobutyl-6-(2-methyl-2H-1,2,4-trizol-3-ylmethoxy)-3-phenyl-1,2,4-triazolo[4,3-b]pyridazine
Theoretical properties:
molecular_formula: C19H19N7O
molecular_weight: 361.4 g/mol
exact_mass: 361.16510826 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 83 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: TP-13 is an anxiolytic drug with a novel chemical structure, which is used in scientific research. It has similar effects to benzodiazepine drugs, but is structurally distinct and so is classed as a nonbenzodiazepine anxiolytic. It is a subtype-selective partial agonist at GABAA receptors, binding selectively to GABAA receptor complexes bearing α2 and α3 subunits. It has modest anticonvulsant activity although less than that of diazepam, and its main effect is likely to be selective anxiolytic action, as seen with other related α2/3-preferring agonists such as L-838,417.
Compound: CITRAZINIC ACID
SMILES: O=c1[nH]c(O)cc(c1)C(=O)O
InChIKey: CSGQJHQYWJLPKY-UHFFFAOYSA-N
Synonyms: CITRAZINIC ACID, 99-11-6, 2,6-Dihydroxyisonicotinic acid, 2,6-Dihydroxy-4-carboxypyridine, 2,6-Dihydroxy-4-pyridinecarboxylic acid, 4-Pyridinecarboxylic acid, 1,2-dihydro-6-hydroxy-2-oxo-, N8Q4XFV86A, Isonicotinic acid, 1,2-dihydro-6-hydroxy-2-oxo-, NSC-5214, NSC-41334, DTXSID3059185, RefChem:577454, DTXCID8049094, 202-731-2, 2,6-Dihydroxypyridine-4-carboxylic acid, 2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid, MFCD00006274, Kyselina citrazinova, 2,6-Dihydroxyisonicotinate, 6-Hydroxy-2-oxo-1,2-dihydropyridine-4-carboxylic acid, 4-Pyridinecarboxylic acid, 2,6-dihydroxy-, 6-Hydroxy-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid, Isonicotinic acid, 2,6-dihydroxy-, NSC 41334, WLN: T6NJ BQ DVQ FQ, Isonicotinic acid,6-dihydroxy-, CitrazinicAcid, 4-Pyridinecarboxylic acid,6-dihydroxy-, 6-Hydroxy-4-carboxy-2-pyridone, Kyselina citrazinova [Czech], EINECS 202-731-2, 4-Pyridinecarboxylic acid,2-dihydro-6-hydroxy-2-oxo-, UNII-N8Q4XFV86A, Citrazinc acid, Maybridge4_003590, Oprea1_725973, CITRAZINIC ACID [MI], SCHEMBL185046, SCHEMBL5682960, SCHEMBL8957131, 1,2-Dihydro-6-hydroxy-2-oxo-4-pyridinecarboxylic acid, CHEMBL2048371, NSC5214, CHEBI:184700, HMS1531D04, BBL004463, Isonicotinic acid, 2,6-dihydroxy-,, SBB013446, STK378282, AKOS000114790, AKOS000301520, AB00673, BS-3855, BP-30063, ST095444, SY009490, DB-346541, CS-0067136, NS00020127, EN300-00809, 2,6-Dihydroxypyridine-4-carboxylic acid, 97%, 2-hydroxy-6-oxohydropyridine-4-carboxylic acid, 2,6-Dihydroxy-isoNicotinic acid (Citrazinic acid), AE-562/40806835, F056519, Q5122816, Z56855768, 6-Hydroxy-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid, F2191-0236, 6-Hydroxy-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid #
Theoretical properties:
molecular_formula: C6H5NO4
molecular_weight: 155.11 g/mol
exact_mass: 155.02185764 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 86.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: CITRAZINIC ACID is a member of pyridines and an aromatic carboxylic acid.
chembl: CITRAZINIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Citrazinic acid (CZA) is a heterocyclic compound consisting of a dihydropyridine ring derived with a carboxylate group. The yellow solid exists as multiple tautomers, and it frequently forms dimers.
Citrazinic acid is commonly formed in citric acid based carbon nanodots (CND). It is responsible for the blue light found in citric acid CNDs. The wavelengths of light emitted by citrazinic in CNDs can be shifted by changing the pH of the solution.
Compound: troxipide
SMILES: O=C(NC1CNCCC1)c2cc(OC)c(OC)c(c2)OC
InChIKey: YSIITVVESCNIPR-UHFFFAOYSA-N
Synonyms: troxipide, 30751-05-4, Aplace, Troxipida, 3,4,5-trimethoxy-N-(piperidin-3-yl)benzamide, KU-54, Troxipidum, W6QJX1Q00Z, 3-(3,4,5-Trimethoxybenzamido)piperidine, DTXSID2023725, DTXCID303725, RefChem:900675, A02BX11, 3,4,5-Trimethoxy-N-((3RS)-piperidin-3-yl)benzamide, 805-913-5, Benzamide, 3,4,5-trimethoxy-N-3-piperidinyl-, 3,4,5-Trimethoxy-N-(3-piperidyl)benzamide, 3,4,5-trimethoxy-n-piperidin-3-ylbenzamide, MFCD00866876, NCGC00183029-01, Troxipidum [Latin], Troxipida [Spanish], Troxipide [INN:JAN], SMR000466385, CAS-30751-05-4, UNII-W6QJX1Q00Z, BRN 0493078, KU 54; 3-(3,4,5-Trimethoxybenzamido)piperidine; 3,4,5-Trimethoxy-N-3-piperidinylbenzamide; Aplace, Aplace (TN), Troxipide (Standard), TROXIPIDE [INN], TROXIPIDE [JAN], TROXIPIDE [MI], Troxipide (JP18/INN), TROXIPIDE [MART.], TROXIPIDE [WHO-DD], (+-)-3,4,5-Trimethoxy-N-3-piperidylbenzamide, Benzamide, N-(3-piperidyl)-3,4,5-trimethoxy-, 5-22-08-00030 (Beilstein Handbook Reference), MLS000759522, MLS001424037, SCHEMBL400623, Troxipide - Bio-X trade mark, orb1300534, CHEMBL1566956, CHEBI:32271, HY-B0758R, GLXC-01542, HMS2051A06, HMS3393A06, HMS3652M18, HMS3715B22, HMS5082G18, HY-B0758, Tox21_113383, EBC-12563, s4128, AKOS000152736, AKOS022185033, Tox21_113383_1, AC-4719, CCG-100839, CCG-221210, CS-5208, DB13419, FT33961, NC00089, NCGC00183029-02, AS-12264, BT166208, SY115970, DB-047896, NS00127030, SW197469-2, T2909, D01306, F15012, AB00639980-04, AB00639980_07, EN300-6492996, 3,4,5-tris(methyloxy)-N-piperidin-3-ylbenzamide, F448733, Q4381806, BRD-A68589262-001-04-3, BRD-A68589262-001-05-0, Troxipide 3,4,5-Trimethoxy-N-(3-piperidyl)benzamide, (+/-)-3,4,5-TRIMETHOXY-N-3-PIPERIDYLBENZAMIDE, Z285140914
Theoretical properties:
molecular_formula: C15H22N2O4
molecular_weight: 294.35 g/mol
exact_mass: 294.15795719 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 68.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Troxipide is a member of benzamides.
chembl: TROXIPIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Troxipide is a drug used in the treatment of gastroesophageal reflux disease. Troxipide is a systemic non-antisecretory gastric cytoprotective agent with anti-ulcer, anti-inflammatory and mucus secreting properties irrespective of pH of stomach or duodenum. Troxipide is currently marketed in Japan (Aplace), China (Shuqi), South Korea (Defensa), and India (Troxip). It is used for the management of gastric ulcers, and amelioration of gastric mucosal lesions in acute gastritis and acute exacerbation of chronic gastritis.