JAZL/ChemGist-CHON huggingface dataset:
Compound: Trimethylolpropane
SMILES: OCC(CO)(CO)CC
InChIKey: ZJCCRDAZUWHFQH-UHFFFAOYSA-N
Synonyms: Trimethylolpropane, 77-99-6, 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol, 1,1,1-TRIS(HYDROXYMETHYL)PROPANE, Ethriol, Hexaglycerine, Etriol, Ettriol, TMP (alcohol), Propylidynetrimethanol, 1,1,1-Trimethylolpropane, Ethyltrimethylolmethane, 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, Tri(hydroxymethyl)propane, Tris(hydroxymethyl)propane, 2,2-Bis(hydroxymethyl)-1-butanol, Methanol, (propanetriyl)tris-, 2-Ethyl-2-(hydroxymethyl)propanediol, Propane, 1,1,1-tris(hydroxymethyl)-, 090GDF4HBD, DTXSID2026448, NSC-3576, DTXCID806448, 201-074-9, RefChem:9355, 2-ethyl-2-(hydroxymethyl)propane-1,3-diol, Trimethylol propane, 1,1,1-Tri(hydroxymethyl)propane, 2-Ethyl-2-hydroxymethyl-1,3-propanediol, NSC 3576, MFCD00004694, Propanediol, 2-ethyl-2-(hydroxymethyl)-, 1,3-, HSDB 5218, EINECS 201-074-9, UNII-090GDF4HBD, BRN 1698309, AI3-24124, trimethylol-propane, 9D2, 1,1-Trimethylolpropane, Ethyl-2-(hydroxymethyl)-1,3-propanediol, trimethylolpropane (TMP), EC 201-074-9, Oprea1_508416, SCHEMBL15026, 4-01-00-02786 (Beilstein Handbook Reference), SCHEMBL151895, SCHEMBL4379385, 1,1-Tris(hydroxymethyl)propane, CHEMBL3185136, SCHEMBL11821003, SCHEMBL29254240, NSC3576, CHEBI:183310, 1, 2-ethyl-2-(hydroxymethyl)-, Propane,1,1-tris(hydroxymethyl)-, Butanol, 2,2-bis(hydroxymethyl)-, AAA07799, Tox21_200028, BBL012231, SBB061433, STL163569, AKOS005715709, MSK163558-100M, CAS-77-99-6, NCGC00248497-01, NCGC00257582-01, 1,1,1-Tris(hydroxymethyl)propane, 97%, VS-03244, 2-Ethyl-2-hydroxymethyl-propan-1,3-diol, 2-ethyl-2-hydroxymethyl-propane-1,3-diol, NS00005050, ST51047451, 2-ethyl-2-hydroxymethyl-1,3-dihydroxypropane, EN300-19329, 1,1,1-TRIS(HYDROXYMETHYL)PROPANE [HSDB], F242642, Q161270, Trimethylolpropane Solution in Methanol, 100ug/mL, F0001-1980, Z104473550, 1,1,1-Tris(hydroxymethyl)propane, dist., >=98.0% (GC), InChI=1/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H
Theoretical properties:
molecular_formula: C6H14O3
molecular_weight: 134.17 g/mol
exact_mass: 134.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: WHITE POWDER OR PLATES
color: WHITE POWDER OR PLATES
boiling_point: 160 °C @ 5 MM HG
melting_point: 58 °C
density: 1.084 g/cm³
solubility: SOL IN ALL PROP IN WATER, ALCOHOL; INSOL IN BENZENE, CARBON TETRACHLORIDE
flash_point: 172 °C c.c.
vapor_pressure: 0.0000449 [mmHg]
Descriptions:
pubchem: Trimethylolpropane is a primary alcohol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Trimethylolpropane (TMP) is the organic compound with the formula CH3CH2C(CH2OH)3. This colourless to white solid with a faint odor is a triol.  Containing three hydroxy functional groups, TMP is a widely used building block in the polymer industry.
Compound: Xanthinol
SMILES: O=c1n(c(=O)c2n(CC(O)CN(CCO)C)cnc2n1C)C
InChIKey: DSFGXPJYDCSWTA-UHFFFAOYSA-N
Synonyms: Xanthinol, 2530-97-4, xantinol, UNII-TN1B5910V2, TN1B5910V2, 7-(2-Hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)theophylline, DTXSID1048255, Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, RefChem:195113, DTXCID6028230, DSFGXPJYDCSWTA-UHFFFAOYSA-N, 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione, 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione, Xavin, Jupal, 7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, Xaninthol, SCHEMBL121656, orb3028211, CHEMBL1624126, CHEBI:94314, ALBB-038660, EBC-26735, STL581678, AKOS026751462, DB09092, HY-119440, NS00008286, EN300-18568176, Q8042975, 7-(2-Hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #, Xanthinol, Jupal, CID9913, LS-149587, 7-(2-Hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)theophylline, Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, 2530-97-4
Theoretical properties:
molecular_formula: C13H21N5O4
molecular_weight: 311.34 g/mol
exact_mass: 311.15935417 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione is an oxopurine.
chembl: XANTHINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Xanthinol is a drug prepared from theophylline used as a vasodilator.  It is most often used as the salt with niacin (nicotinic acid), known as xanthinol nicotinate. It is a derivative of vitamin B3 (niacin), and can be found in a wide array dietary supplements. It has been marketed to increase the brain metabolism of glucose and ability to obtain ATP. Xanthinol is also used as an agent to reduced cholesterol as it is a vasodilator. It was approved as a medication in Canada in 1998, but it has since had its classification as a medication withdrawn. Xanthinol is indicated to improve cerebrovascular and peripheral vascular disorders as well as hyperlipidemias.
Compound: 2-(8,9-dihydro-7h-pyrano(2,3-g)indazol-1-yl)-1-methylethylamine
SMILES: O1c2c(c3n(ncc3cc2)CC(N)C)CCC1
InChIKey: FJRIVFVALIEIOY-UHFFFAOYSA-N
Synonyms: 2-(8,9-dihydro-7h-pyrano(2,3-g)indazol-1-yl)-1-methylethylamine, RefChem:909385, 1-(8,9-dihydro-7H-pyrano[2,3-g]indazol-1-yl)propan-2-amine, SCHEMBL29385992, (2S)-1-(8,9-dihydro-7H-pyrano[2,3-g]indazol-1-yl)propan-2-amine, Q12744507
Theoretical properties:
molecular_formula: C13H17N3O
molecular_weight: 231.29 g/mol
exact_mass: 231.137162174 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 53.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Indazolethylamines, or indazolylethylamines, are a group of indazole derivatives closely related to the tryptamines (indolylethylamines). Examples include the simple indazolethylamines AL-34662 and O-methyl-AL-34662 and the cyclized indazolethylamines AL-38022A, VU6067416, and YM-348. These indazolethylamines are known to act as serotonin 5-HT2 receptor agonists. Some of them, such as O-methyl-AL-34662 and AL-38022A, have been shown to produce psychedelic-like effects in animals similarly to tryptamines.
Compound: Episterol
SMILES: O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@]([C@@H]([C@@H](CCC(=C)C(C)C)C)CC4)(C)CC3)=CC2)(C)CC1
InChIKey: BTCAEOLDEYPGGE-JVAZTMFWSA-N
Synonyms: Episterol, 474-68-0, Ergosta-7,24(28)-dien-3-ol, 24-methylene-cholest-7-en-3beta-ol, CHEBI:23929, DTXSID40963827, (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, RefChem:137299, DTXCID301767006, (3beta,5alpha)-ergosta-7,24(28)-dien-3-ol, Ergosta-7,24(28)-dien-3-ol, (3beta,5alpha)-, 24-Methyl-5a-cholesta-7,24(28)-dien-3ss-ol; 24-Methylene-5a-cholest-7-en-3ss-ol; 24-Methylenecholesta-7,24(28)-dien-3ss-ol; Episterin; Episterol; ?7,24(28)-Ergostadienol, LMST01030115, 5alpha-ergosta-7,24(28)-dien-3beta-ol, SCHEMBL29422983, 5a-ergosta-7,24(28)-dien-3b-ol, 5alpha-Ergosta-7,24(24~1~)-dien-3beta-ol, Q61014523
Theoretical properties:
molecular_formula: C28H46O
molecular_weight: 398.7 g/mol
exact_mass: 398.354866087 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Episterol is a Delta(7)-sterol, a member of phytosterols, an ergostanoid and a 9xi-episterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
wikipedia: Episterol is a sterol involved in the biosynthesis of steroids. Episterol is synthesized from 24-methylenelophenol. Episterol is converted to 5-dehydroepisterol by ERG3, the C-5 sterol desaturase in the yeast. Episterol is also known to be a precursor to ergosterol.
Compound: 5-dehydroepisterol
SMILES: O[C@@H]1CC2=CC=C3[C@H]4[C@]([C@@H]([C@@H](CCC(=C)C(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: ZEPNVCGPJXYABB-LOIOQLKMSA-N
Synonyms: 5-dehydroepisterol, 23582-83-4, ergosta-5,7,24(28)-trien-3beta-ol, 5-dehydro episterol, (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, Campesta-7,24(28)-dien-3beta-ol, 24-methylene-cholesta-5,7-dien-3beta-ol, CHEBI:52972, DTXSID90447480, (3beta)-Ergosta-5,7,24(28)-trien-3-ol, (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, RefChem:102452, DTXCID30398301, Campesta-7,24(28)-dien-3I2-ol, Ergosta-5,7,24(28)-trien-3I2-ol, (3I2)-Ergosta-5,7,24(28)-trien-3-ol, W2W3AHW3TG, SCHEMBL965835, orb1710543, LMST01030135, AKOS040732330, DA-60429, MS-26695, PD165254, HY-130703, CS-0111444, Ergosta-5,7,24(24~1~)-trien-3beta-ol, G17192, T10167, Ergosta-5,7,24(28)-trien-3-ol, (3beta)-, Q4639583, (1R,3aR,7S,9aR,9bS,11aR)-9a,11a-Dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,3a,6,7,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol, Campesta-7,24(28)-dien-3|A-ol; Ergosta-5,7,24(28)-trien-3|A-ol; (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-((R)-6-methyl-5-methyleneheptan-2-yl)-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Theoretical properties:
molecular_formula: C28H44O
molecular_weight: 396.6 g/mol
exact_mass: 396.339216023 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ergosta-5,7,24(28)-trien-3beta-ol is a 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a Delta(5),Delta(7)-sterol, a 3beta-hydroxy-Delta(5)-steroid and a 3beta-sterol. It is functionally related to a 5alpha-ergostane.
chebi: A 3β-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24.
wikipedia: 5-Dehydroepisterol is a sterol and an intermediate in steroid biosynthesis, particularly synthesis of brassinosteroids. It is formed from episterol through action of ERG3, the C-5 sterol desaturase in the yeast and is then converted into 24-methylenecholesterol by 7-dehydrocholesterol reductase.
Episterol and 5-dehydroepisterol are found in Leishmania.
Compound: Isobenzofuran
SMILES: o1cc2ccccc2c1
InChIKey: UXGVMFHEKMGWMA-UHFFFAOYSA-N
Synonyms: Isobenzofuran, 2-benzofuran, 2-Oxa-2H-isoindene, Benzo(C)furan, 270-75-7, Benzo[c]furan, 9T5PJS6W2B, CHEBI:35261, DTXSID00943009, RefChem:149044, DTXCID20978595, UNII-9T5PJS6W2B, SCHEMBL5309, SCHEMBL8020, SCHEMBL23405, SCHEMBL24258, SCHEMBL240390, SCHEMBL995510, SCHEMBL1664171, SCHEMBL15062395, SCHEMBL15062590, SCHEMBL16398575, SCHEMBL16399099, UXGVMFHEKMGWMA-UHFFFAOYSA-N, AKOS006370995, Q761117, 208-83-3
Theoretical properties:
molecular_formula: C8H6O
molecular_weight: 118.13 g/mol
exact_mass: 118.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 13.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-benzofuran is a benzofuran and a member of 2-benzofurans.
wikipedia: Isobenzofuran is a bicyclic heterocycle consisting of fused cyclohexa-1,3-diene and furan rings. It is isomeric with benzofuran.
Isobenzofuran is highly reactive and rapidly polymerizes; however, it has been identified and prepared by thermolysis of suitable precursors and trapped at low temperature.
Though isobenzofuran itself is not stable, it is the parent of related stable compounds with more complex structures, such as the hindered analogue 1,3-diphenylisobenzofuran.
Compound: ETHOPABATE
SMILES: O=C(OC)c1c(OCC)cc(NC(=O)C)cc1
InChIKey: GOVWOKSKFSBNGD-UHFFFAOYSA-N
Synonyms: ETHOPABATE, Methyl 4-acetamido-2-ethoxybenzoate, 59-06-3, Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester, DTXSID6046264, F4X3L6068O, DTXCID4026264, RefChem:58641, 200-414-3, MFCD00075809, Methyl 4-(acetylamino)-2-ethoxybenzoate, Ethyl Pabate, Methyl 4-acetamido-2-ethoxy-benzoate, NCGC00160624-01, Ethopabat, Ethopabate 100 microg/mL in Acetonitrile, CAS-59-06-3, Ethopabate [USP:BAN], Amprol Plus (veterinary), EINECS 200-414-3, UNII-F4X3L6068O, 4-Acetamido-2-ethoxybenzoesaeuremethylester, 4-acetylamino-2-ethoxybenzoic acid methyl ester, Methyl4-acetamido-2-ethoxybenzoate, Ethopabate (USP), Methyl 2-ethoxy-4-acetamidobenzoate, Ethopabate (Standard), Ethopabate - Technical, ETHOPABATE [MI], 4-acetamido-2-ethoxy-benzoic acid methyl ester, ETHOPABATE [MART.], ETHOPABATE [USP-RS], 4-Acetylamino-2-ethoxy-benzoic acid methyl ester, SCHEMBL540932, CHEMBL458769, orb1310129, orb3025574, ETHOPABATE [GREEN BOOK], SCHEMBL29625103, HY-B2138R, MSK8043, CHEBI:183844, ETHOPABATE [USP MONOGRAPH], HMS5081L22, HY-B2138, Tox21 111943, Tox21_111943, s3707, AKOS015892662, Tox21_111943_1, CCG-213430, CS-8028, FE22866, NCGC00160624-02, NCGC00160624-03, NCGC00160624-04, AS-11898, SY226309, DB-053312, NS00000013, 4-Acetamido-2-ethoxybenzoic acid met hyl ester, 4-Acetamido-2-ethoxybenzoic acid, methyl ester, D08916, Ethopabate, VETRANAL(TM), analytical standard, AB01563313_01, 4-Acetylamino-2-ethoxy-benzoic acid, methyl ester, SR-01000944203, Q5404419, SR-01000944203-1, BRD-K02475039-001-01-0, Ethopabate, British Pharmacopoeia (BP) Reference Standard, Ethopabate, United States Pharmacopeia (USP) Reference Standard
Theoretical properties:
molecular_formula: C12H15NO4
molecular_weight: 237.25 g/mol
exact_mass: 237.10010796 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 64.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ethopabate is an amidobenzoic acid.
chembl: ETHOPABATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Ethopabate is a coccidiostat used in poultry.
SMILES: O=C(O)[C@@H]([C@@H]1O[C@H]([C@@H](C)C[C@@H]1C)[C@H]([C@H](O)[C@@H](C(=O)[C@@H]([C@H]2O[C@@]3(O[C@]4(O[C@@]([C@@H]5O[C@H]([C@@](O)(CC)CC5)C)(C)CC4)[C@H](O)C=C3)[C@H](C)CC2C)CC)C)C)CC
InChIKey: VHKXXVVRRDYCIK-TYUGGIMGSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(O)[C@@H]([C@@H]1O[C@H]([C@@H](C)CC1)[C@H]([C@H](O)[C@@H](C(=O)[C@@H]([C@H]2O[C@@]3(O[C@]4(O[C@@]([C@@H]5O[C@H]([C@@](O)(CC)CC5)C)(C)CC4)C(O)C=C3)[C@H](C)C[C@@H]2C)CC)C)C)CC
InChIKey: KQXDHUJYNAXLNZ-RNYOTXLGSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Quinapyramine
SMILES: [n+]1(c(nc(Nc2cc3c(=N)cc(C)n(c3cc2)C)cc1C)N)C
InChIKey: KMJWBVJQFGRCEB-UHFFFAOYSA-O
Synonyms: Quinapyramine, Quinapyramine ion, Quinapyramine cation, B2NT1100WR, NSC-48223, 4-Amino-6-((2-amino-1,6-dimethyl-4-pyrimidinyl)amino)-1-methylquinaldinium ion, RefChem:178166, 20493-41-8, 6-[(2-amino-1,6-dimethylpyrimidin-4-ylidene)amino]-1,2-dimethylquinolin-1-ium-4-amine, NSC48223, UNII-B2NT1100WR, QUINAPYRAMINE [MI], NCIStruc1_001223, NCIStruc2_001482, 64215-84-5, SCHEMBL291197, CHEMBL1398609, SCHEMBL14286196, SCHEMBL30622041, DTXSID101366763, NCI48223, CCG-36923, NCGC00013591, NCGC00013591-02, NCGC00096704-01, NCI60_004145, NS00051201, 4-Amino-6-[(1,2-dihydro-2-imino-1,6-dimethyl-4-pyrimidinyl)amino]-1,2-dimethylquinolinium, Quinolinium, 4-amino-6-[(2-amino-1,6-dimethyl-4(1H)-pyrimidinylidene)amino]-1,2-dimethyl-, 6-[(E)-(2-amino-1,6-dimethyl-pyrimidin-4-ylidene)amino]-1,2-dimethyl-quinolin-1-ium-4-amine, N6-(2-imino-1,6-dimethyl-1,2-dihydro-4-pyrimidinyl)-1,2-dimethyl-15-quinoline-4,6-diamine, QUINOLINIUM, 4-AMINO-6-((1,2-DIHYDRO-2-IMINO-1,6-DIMETHYL-4-PYRIMIDINYL)AMINO)-1,2-DIMETHYL-, Quinolinium, 4-amino-6-((2-amino-1,6-dimethyl-4(1H)-pyrimidinylidene)amino)-1,2-dimethyl-, conjugate monoacid
Theoretical properties:
molecular_formula: C17H21N6+
molecular_weight: 309.4 g/mol
exact_mass: 309.18276970 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 83.9 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: Quinapyramine is a trypanocidal agent for veterinary use.
Compound: Bifemelane
SMILES: O(c1c(cccc1)Cc2ccccc2)CCCCNC
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Synonyms: Bifemelane, 90293-01-9, 4-(2-benzylphenoxy)-N-methylbutan-1-amine, Bifemelano, Bifemelanum, MCI-2016, DTXSID1045663, Z4501GN13G, 2-(4-methylaminobutoxy)diphenylmethane, 4-(2-benzylphenoxy)-N-methylbutylamine, DTXCID9025663, [4-(2-benzylphenoxy)butyl](methyl)amine, 1-BUTANAMINE, N-METHYL-4-(2-(PHENYLMETHYL)PHENOXY)-, HYDROCHLORIDE, (4-(2-benzylphenoxy)butyl)(methyl)amine, RefChem:119772, N06AX08, Bifemelane [INN], Celeport, Alnert, CHEMBL1192517, Bifemelane (INN), NCGC00024778-01, Bifemelanum [Latin], 4-(o-benzylphenoxy)-n-methylbutylamine, N-Methyl-4-[2-(phenylmethyl)phenoxy]-1-butanamine, Bifemelano [Spanish], CAS-90293-01-9, N-Methyl-4-[(.alpha.-phenyl-o-tolyl)oxy]butylamine, N-METHYL-4-((.ALPHA.-PHENYL-O-TOLYL)OXY)BUTYLAMINE, N-METHYL-4-(2-(PHENYLMETHYL)PHENOXY)-1-BUTANAMINE, UNII-Z4501GN13G, BP-N-methylbutylamine, Tocris-0767, BIFEMELANE [MI], BIFEMELANE [MART.], BIFEMELANE [WHO-DD], N-Methyl-4-((alpha-phenyl-o-tolyl)oxy)butylamine, SCHEMBL200583, orb1182953, orb1689559, CHEBI:92338, GTPL11742, MCI2016, QSQQPMHPCBLLGX-UHFFFAOYSA-N, HY-B1558, Tox21_110926, BDBM50330499, AKOS011890162, Tox21_110926_1, DB13550, NCGC00024778-02, DA-51111, CS-0013440, 4-(2-Benzylphenoxy);-N-methylbutan-1-amine, D07528, SR-01000597711, 2-BENZYL-1-(4-(METHYLAMINO)BUTOXY)BENZENE, Q4904728, SR-01000597711-1, BRD-K18779551-003-03-7, BRD-K18779551-003-07-8, 1-BUTANAMINE, N-METHYL-4-(2-(PHENYLMETHYL)PHENOXY)-
Theoretical properties:
molecular_formula: C18H23NO
molecular_weight: 269.4 g/mol
exact_mass: 269.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 20
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-methyl-4-[2-(phenylmethyl)phenoxy]-1-butanamine is a diarylmethane.
chembl: BIFEMELANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bifemelane (INN), sold under the brand names Alnert and Celeport, is an antidepressant and cerebral activator that was widely used in the treatment of cerebral infarction patients with depressive symptoms in Japan, and in the treatment of dementia as well. It also appears to be useful in the treatment of glaucoma. It has been discontinued in Japan since 1998, when it was removed from the market reportedly for lack of effectiveness.
Bifemelane acts as a monoamine oxidase inhibitor (MAOI) of both isoenzymes, with competitive reversible inhibition of MAO-A (Ki = 4.20 μM), making it a reversible inhibitor of monoamine oxidase A (RIMA) and non-competitive irreversible inhibition of MAO-B (Ki = 46.0 μM),  and also acts (weakly) as a norepinephrine reuptake inhibitor (NRI). The drug has nootropic, neuroprotective, and antidepressant-like effects in animal models, and appears to enhance the cholinergic system in the brain.
Compound: Indeloxazine
SMILES: O1C(CNCC1)COc2c3c(ccc2)C=CC3
InChIKey: MADRVGBADLFHMO-UHFFFAOYSA-N
Synonyms: Indeloxazine, 60929-23-9, Indeloxazina, 2-(3H-inden-4-yloxymethyl)morpholine, Indeloxazinum, 2-(7-Indenyloxymethyl)morpholine, 834M09R1KM, Morpholine, 2-((1H-inden-7-yloxy)methyl)-, Morpholine, 2-[(1H-inden-7-yloxy)methyl]-, RefChem:148113, 2-(((1H-Inden-7-yl)oxy)methyl)morpholine, Indeloxazine [INN], 2-((1H-Inden-7-yloxy)methyl)morpholine, C14H17NO2, 2-[(1H-inden-7-yloxy)methyl]morpholine, Indeloxazine (INN), 2-{[(1H-Inden-7-yl)oxy]methyl}morpholine, Indeloxazinum [INN-Latin], Indeloxazina [INN-Spanish], UNII-834M09R1KM, (R,S)-2-(7-Indenyloxymethyl)morpholin, INDELOXAZINE [MI], SCHEMBL79306, INDELOXAZINE [WHO-DD], CHEBI:5894, orb1740473, CHEMBL2105022, DTXSID30866833, AKOS016011089, DB-072871, NS00075418, D08077, SBI-0654127.0001, (+/-)-2-((INDEN-7-YLOXY)METHYL)MORPHOLINE, BRD-A59747053-003-01-3, Q15409427, MORPHOLINE, 2-((1H-INDEN-7-YLOXY)METHYL)-(+/-)-
Theoretical properties:
molecular_formula: C14H17NO2
molecular_weight: 231.29 g/mol
exact_mass: 231.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Indeloxazine is an indene.
chembl: INDELOXAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Indeloxazine (INN; trade names Elen and Noin) is an antidepressant and cerebral activator that was marketed in Japan and South Korea by Yamanouchi Pharmaceutical Co., Ltd for the treatment of psychiatric symptoms associated with cerebrovascular diseases, namely depression resulting from stroke, emotional disturbance, and avolition. It was marketed from 1988 to 1998, when it was removed from the market reportedly for lack of effectiveness.
Indeloxazine acts as a serotonin releasing agent, norepinephrine reuptake inhibitor, and NMDA receptor antagonist. It has been found to enhance acetylcholine release in the rat forebrain through activation of the 5-HT4 receptor via its action as a serotonin releasing agent. The drug has been found to possess nootropic, neuroprotective, anticonvulsant, and antidepressant-like effects in animal models.