JAZL/ChemGist-CHON huggingface dataset:
Compound: PROQUAZONE
SMILES: O=c1nc(c2ccc(cc2n1C(C)C)C)-c3ccccc3
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Synonyms: PROQUAZONE, 22760-18-5, Arthrex, Proquazonum, Procuazona, 42VPJ2980S, DTXSID4021210, RefChem:869875, 1-isopropyl-4-phenyl-7-methyl-2-(1H)-quinazoline, DTXCID801210, M01AX13, 245-203-7, 7-Methyl-1-(1-methylethyl)-4-phenyl-2(1H)-quinazolinone, 7-methyl-4-phenyl-1-propan-2-ylquinazolin-2-one, 2(1H)-Quinazolinone, 1-isopropyl-7-methyl-4-phenyl-, Biarison, 1-Isopropyl-7-methyl-4-phenyl-2(1H)-quinazolinone, 7-methyl-4-phenyl-1-(propan-2-yl)-1,2-dihydroquinazolin-2-one, Anthrex; Biarison;RU 43-715; SAN 43-715, 7-methyl-1-(1-methylethyl)-4-phenylquinazolin-2(1H)-one, Proquazona, Proquazonum [INN-Latin], Sandoz 43-715, Proquazona [INN-Spanish], SaH 43-715, EINECS 245-203-7, 1-isopropyl-7-methyl-4-phenylquinazolin-2(1H)-one, BRN 0889725, RU 43715, Proquazone [USAN:INN:BAN], UNII-42VPJ2980S, Isopropyl-7-methyl-4-phenyl-2(1H)-quinazolinone, Arthrex (TN), 2(1H)-Quinazolinone, 7-methyl-1-(1-methylethyl)-4-phenyl-, PROQUAZONE [MI], PROQUAZONE [INN], PROQUAZONE [JAN], Proquazone (USAN/INN), PROQUAZONE [USAN], PROQUAZONE [MART.], PROQUAZONE [WHO-DD], Oprea1_335846, SCHEMBL25341, CHEMBL268501, orb1304942, SCHEMBL29508590, CHEBI:135151, BDBM50225112, EX-A14333, MFCD00866169, AKOS030227983, DB13649, AS-69800, HY-17491, RU-43715, NS00027255, A10892, D05638, 1-isopropyl-7-methyl-4-phenyl-quinazolin-2-one, 1-isopropyl-4-phenyl-7-methyl-2[1H]quinazolinone, SR-01000945079, 1-Isopropyl-4-phenyl-7-methyl-2(1H)-quinazolinone, 7-methyl-1-isopropyl-4-phenyl-2(1H)-quinazolinone, Q7250480, SR-01000945079-1, 7-methyl-1-isopropyl-4-phenyl-quinazolin-2(1H)-one, BRD-K54339150-001-01-8, 7-methyl-4-phenyl-1-(propan-2-yl)quinazolin-2(1H)-one, Proquazone; 2(1H)-Quinazolinone, 7-methyl-1-(1-methylethyl)-4-phenyl-; 2(1H)-Quinazolinone, 1-isopropyl-7-methyl-4-phenyl- (8CI); 7-Methyl-1-(1-methylethyl)-4-phenyl-2(1H)-quinazolinone; 1-Isopropyl-4-phenyl-7-methyl-2(1H)-quinazolinone; 1-Isopropyl-7-methyl-4-phenyl
Theoretical properties:
molecular_formula: C18H18N2O
molecular_weight: 278.3 g/mol
exact_mass: 278.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Proquazone is a member of pyrimidines.
chembl: PROQUAZONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Proquazone is a nonsteroidal anti-inflammatory drug, known as an NSAID.
Compound: Ibuproxam
SMILES: O=C(NO)C(c1ccc(CC(C)C)cc1)C
InChIKey: BYPIURIATSUHDW-UHFFFAOYSA-N
Synonyms: Ibuproxam, 53648-05-8, Ibudros, Ibuproxamum, N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide, p-Isobutylhydratropohydroxamic acid, NSC-305528, O3LD16O96Z, CHEBI:76160, DTXSID30866353, Benzeneacetamide, N-hydroxy-alpha-methyl-4-(2-methylpropyl)-, N-hydroxy-2-(4-(2-methylpropyl)phenyl)propanamide, Nialen, RefChem:147580, DTXCID40814643, M01AE13, 2-(4-isobutylphenyl)propiohydroxamic acid, 258-683-8, rac Ibuproxam, Ibuproxam [INN], n-hydroxy-2-(4-isobutylphenyl)propanamide, G-277, G 277; Ibudros, CHEMBL292707, Ibuproxam (INN), Deflogon, Ibuproxamum [INN-Latin], UNII-O3LD16O96Z, EINECS 258-683-8, Ibudros (TN), NSC 305528, 2-(4-Isobutylphenyl)propionohydroxamsaeure, IBUPROXAM [MI], N-Hydroxy-2-(4-isobutylphenyl)propionamid, G 277, IBUPROXAM [MART.], IBUPROXAM [WHO-DD], SCHEMBL24896, MLS006010859, orb1700374, BYPIURIATSUHDW-UHFFFAOYSA-N, BDBM50012894, MFCD00866059, NSC305528, AKOS005356866, CCG-207960, DB08955, EBC-610614, DA-54225, HY-17486, SMR004701788, CS-0009221, NS00057733, N-Hydroxy-2-(4-isobutyl-phenyl)-propionamide, D07268, Q3791611, BRD-A40940854-001-01-1
Theoretical properties:
molecular_formula: C13H19NO2
molecular_weight: 221.29 g/mol
exact_mass: 221.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 119-121
Descriptions:
pubchem: Ibuproxam is a hydroxamic acid obtained by formal condensation of the carboxy group of ibuprofen with the amino group of hydroxylamine. Used for treatment of pain and inflammation associated with musculoskeletal and joint disorders. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an iron chelator. It is functionally related to an ibuprofen.
chebi: A hydroxamic acid obtained by formal condensation of the carboxy group of ibuprofen with the amino group of hydroxylamine. Used for treatment of pain and inflammation associated with musculoskeletal and joint disorders.
chembl: IBUPROXAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ibuproxam is a nonsteroidal anti-inflammatory drug (NSAID).It is the hydroxamic acid of ibuprofen to which it is hydrolyzed in the blood. It was found, that ibuproxam is considerably less damaging to the gastrointestinal tract than is ibuprofen. The analgesic and the antipyretic activities are consistent.
Compound: Difenpiramide
SMILES: O=C(Nc1ncccc1)Cc2ccc(-c3ccccc3)cc2
InChIKey: PWHROYKAGRUWDQ-UHFFFAOYSA-N
Synonyms: Difenpiramide, 51484-40-3, Diphenpyramide, Difenax, 2-([1,1'-biphenyl]-4-yl)-N-(pyridin-2-yl)acetamide, Z-876, 2-Biphenylyl-N-pyridylacetamide, N-2-Pyridinyl-(1,1'-biphenyl)-4-acetamide, Q6U5F6E1QL, NSC-305337, (1,1'-Biphenyl)-4-acetamide, N-2-pyridinyl-, CHEBI:76130, DTXSID10199459, 2-{[1,1'-biphenyl]-4-yl}-N-(pyridin-2-yl)acetamide, 2-((1,1'-biphenyl)-4-yl)-N-(pyridin-2-yl)acetamide, RefChem:133560, DTXCID90121950, 257-235-9, N-PYRIDIN-2-YL[1,1'-BIPHENYL]-4-ACETAMIDE, 2-(4-phenylphenyl)-N-pyridin-2-ylacetamide, MLS001193371, N-Pyridin-2-yl(1,1'-biphenyl)-4-acetamide, MFCD00869423, SMR000592700, 2-(4-phenylphenyl)-N-(2-pyridyl)acetamide, Z 876, EINECS 257-235-9, UNII-Q6U5F6E1QL, NSC 305337, BRN 0483768, Acetamide, 2-biphenylyl-N-pyridyl-, DIFENPIRAMIDE [MI], SCHEMBL23833, 5-22-08-00334 (Beilstein Handbook Reference), DIFENPIRAMIDE [MART.], DIFENPIRAMIDE [WHO-DD], cid_100472, orb1697440, (1,1'-Biphenyl)-4-acetamide, N-2-pyridinyl- (9CI), CHEMBL1489662, SCHEMBL29238669, BDBM97007, PWHROYKAGRUWDQ-UHFFFAOYSA-N, HMS2896J21, EBC-13421, NSC305337, AKOS030533441, DB13371, NCGC00246121-01, BS-52016, HY-17482, DB-266558, CS-0009218, NS00032288, 2-(4-phenylphenyl)-N-(2-pyridinyl)acetamide, 2-(4-phenylphenyl)-N-pyridin-2-yl-ethanamide, 2-(biphenyl-4-yl)-N-(pyridin-2-yl)acetamide, C17720, E76975, EN300-6492991, N-pyridin-2-yl [1,1'-biphenyl ]-4-acetamide, SR-01000070907, Q5275253, SR-01000070907-1, BRD-K96206066-001-07-9, Z60744762
Theoretical properties:
molecular_formula: C19H16N2O
molecular_weight: 288.3 g/mol
exact_mass: 288.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 42 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 12 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Difenpiramide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from biphenyl-4-ylacetic acid with the amino group of 2-aminopyridine. Used for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a member of biphenyls, a member of pyridines and a monocarboxylic acid amide. It is functionally related to a biphenyl-4-ylacetic acid.
chebi: A monocarboxylic acid amide obtained by formal condensation of the carboxy group from biphenyl-4-ylacetic acid with the amino group of 2-aminopyridine. Used for treatment of rheumatoid arthritis.
chembl: DIFENPIRAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Difenpiramide is a non-steroidal anti-inflammatory drug.
Compound: Bumadizone
SMILES: O=C(O)C(C(=O)N(Nc1ccccc1)c2ccccc2)CCCC
InChIKey: FLWFHHFTIRLFPV-UHFFFAOYSA-N
Synonyms: Bumadizone, Bumadizon, 3583-64-0, Bumadizona, Bumadizonum, Butylmalonic acid mono(1,2-diphenylhydrazide), n-Butylmalonic acid N,N'-diphenylhydrazide, ATD81G944M, 2-(N,N'-diphenylhydrazinecarbonyl)hexanoic acid, B-64114, DTXSID0022698, CHEBI:76119, RefChem:121893, DTXCID302698, M01AB07, butylmalonic acid mono-(1,2-diphenylhydrazide), 222-710-1, 2-[anilino(phenyl)carbamoyl]hexanoic acid, N-(2-Carboxycaproyl)hydrazobenzene, Bumadizone (INN), BUMADIZONE [INN], B 64114, 2-[(1,2-diphenylhydrazino)carbonyl]hexanoic acid, (2RS)-2-[(1,2-Diphenyldiazanyl)carbonyl]hexanoic Acid, bumazidone, Bumadizone [INN:DCF], Bumadizonum [INN-Latin], Bumadizona [INN-Spanish], EINECS 222-710-1, 2-(2,3-Diphenylcarbazoyl)hexansaeure, BRN 0696638, UNII-ATD81G944M, Phenylbutazone EP Impurity A, r heumatol, MFCD00864288, Propanedioic acid, butyl-, mono(1,2-diphenylhydrazide), MALONIC ACID, BUTYL-, MONO(1,2-DIPHENYLHYDRAZIDE), BUMADIZONE [MI], Phenylbutazone impurity 5, BUMADIZONE [WHO-DD], SCHEMBL16438, 2-(1,2-diphenylhydrazine-1-carbonyl)hexanoic acid, orb1690579, CHEMBL2105456, FLWFHHFTIRLFPV-UHFFFAOYSA-N, Butylpropanedioic acid mono(1,2-diphenylhydrazide);Bumadizone, EBC-26594, EX-A14151, AKOS025401613, DB13286, AC-22827, HY-17481, DB-369914, CS-0009217, NS00001283, 2-(1,2-Diphenylhydrazinecarbonyl)hexanoic acid, D07264, PHENYLBUTAZONE IMPURITY A [EP IMPURITY], EN300-18562821, Q851922, BUTYLMALONIC ACID N,N'-DIPHENYLMONOHYDRAZIDE
Theoretical properties:
molecular_formula: C19H22N2O3
molecular_weight: 326.4 g/mol
exact_mass: 326.16304257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 69.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bumadizone is a carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic. It is a monocarboxylic acid and a carbohydrazide. It is functionally related to a malonic acid. It is a conjugate acid of a bumadizone(1-).
chebi: A carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis.
chembl: BUMADIZONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bumadizone, or bumazidone, is a nonsteroidal anti-inflammatory drug (NSAID).
Compound: KEBUZONE
SMILES: O=C1N(N(c2ccccc2)C(C1CCC(=O)C)=O)c3ccccc3
InChIKey: LGYTZKPVOAIUKX-UHFFFAOYSA-N
Synonyms: KEBUZONE, ketophenylbutazone, 853-34-9, 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione, Chepirol, Ketophenylbutazonum, kebuzon, Kebuzonum, Quebuzona, 4-(3-Oxobutyl)-1,2-diphenyl-3,5-pyrazolidinedione, kebuzona, 4VD83UL6Y6, DTXSID00234500, CETOPHENYLBUTAZONE, 1,2-Diphenyl-4-(gamma-ketobutyl)-3,5-pyrazolidinedione, 1,2-Diphenyl-4-(3'-oxobutyl)-3,5-dioxopyrazolidine, CHEBI:31749, chetofenilbutazon, chetofenilbutazone, RefChem:151079, DTXCID60156991, M01AA06, 212-715-7, Kebuzone [INN], Chebutan, Chetazolidin, Copirene, Ketazone, Ketophenylbutazone (JAN), Recheton, Chetil, Ketason, Pecnon, Kebuzone (INN), Hichillos, Keobutane-jade, KETOPHENYLBUTAZONE [JAN], Ketazone; Ketophenylbutazone; Pecnon; Phloguron; Recheton, Kebuzonum [INN-Latin], Quebuzona [INN-Spanish], EINECS 212-715-7, BRN 0308507, UNII-4VD83UL6Y6, 4-(3-Oxobutyl)-1,2-diphenyl-3,5-pyrazolidinedione; 1,2-Diphenyl-4-(2-acetylethyl), LGYTZKPVOAIUKX-UHFFFAOYSA-N, KEBUZONE [MI], KEBUZONE [MART.], KEBUZONE [WHO-DD], SCHEMBL231224, 4-(3-Oxobutyl)-1,2-diphenyl-pyrazolidine-3,5-dione, orb1696783, 1,2-Diphenyl-4-(2-acetylethyl)pyrazolidine-3,5-dione, 3,5-Pyrazolidinedione, 1,2-diphenyl-4-(3-oxobutyl)-, 4-(3-oxobutyl)-1,2-di(phenyl)pyrazolidine-3,5-dione, CHEMBL2107720, EX-A8014H, MSK166116, AKOS016845857, DB08940, FK24754, NCGC00510940-01, AS-88230, DA-54615, HY-111284, CS-0034815, NS00009672, D01567, G78077, 4-(3-Oxobutyl)-1,2-diphenyl-3,5-pyrazolidinedion, Q1105900
Theoretical properties:
molecular_formula: C19H18N2O3
molecular_weight: 322.4 g/mol
exact_mass: 322.13174244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 57.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 0.174 mg/mL at 20 °C
Descriptions:
pubchem: Kebuzone is a pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazolidines and a methyl ketone. It is functionally related to a phenylbutazone.
chebi: A pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group.
chembl: KEBUZONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Kebuzone (or ketophenylbutazone) is a nonsteroidal anti-inflammatory drug (NSAID) that is used for the treatment of inflammatory conditions such as thrombophlebitis and rheumatoid arthritis (RA).
Compound: Oxycinchophen
SMILES: O=C(O)c1c(O)c(nc2c1cccc2)-c3ccccc3
InChIKey: XAPRFLSJBSXESP-UHFFFAOYSA-N
Synonyms: Oxycinchophen, 485-89-2, Fenidrone, Chinoxone, Oxinofen, Hydroxycinchophene, oxicinchophen, Magnofenyl, Magnophenyl, Reumartril, Sintofene, 3-Hydroxycinchophen, Oxicinchophenum, Oxicincofeno, Oxycinchophene, 3-Hydroxy-2-phenylcinchoninic acid, Oxycinchopen, Oxycinchophenum, 3-Hydroxy-2-phenyl-4-quinolinecarboxylic acid, Oxycinchophen [INN:BAN], Oxicincofeno [INN-Spanish], Oxycinchophene [INN-French], Oxycinchophenum [INN-Latin], 3-Hydroxy-2-phenyl-chinchoninsaeure, EINECS 207-624-4, NSC 41784, NSC-41784, BRN 0224526, UK6392GD5W, Oxycinchophen (INN), DTXSID0057750, HYDROXYCINCOPHENE, CINCHONINIC ACID, 3-HYDROXY-2-PHENYL-, 4-Quinolinecarboxylic acid, 3-hydroxy-2-phenyl-, OXYCINCHOPHEN [MI], OXYCINCHOPHEN [INN], OXYCINCHOPHEN [WHO-DD], DTXCID7031539, 4-22-00-02383 (Beilstein Handbook Reference), Oxicincofeno (INN-Spanish), Oxycinchophene (INN-French), Oxycinchophenum (INN-Latin), RefChem:857824, 4-Quinolinecarboxylic acid, 3-hydroxy-2-phenyl-(9CI), 207-624-4, 3-hydroxy-2-phenylquinoline-4-carboxylic acid, 3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid, MFCD00023966, CHEMBL219376, WLN: T66 BNJ CR& DQ EVQ, UNII-UK6392GD5W, 3-hydroxy-2-phenyl-4-quinoline carboxylic acid, Oprea1_702302, orb1701833, SCHEMBL1170683, SCHEMBL29460357, SCHEMBL31654029, CHEBI:135094, NSC41784, NSC49182, Tox21_113947, BDBM50201927, NSC-49182, AKOS015867059, DB13596, SB70121, NCGC00262955-01, AS-66799, CAS-485-89-2, DB-014287, HY-119453, CS-0068416, NS00022221, D07271, SR-01000944972, Q1227218, SR-01000944972-1
Theoretical properties:
molecular_formula: C16H11NO3
molecular_weight: 265.26 g/mol
exact_mass: 265.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 70.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxycinchophen is a member of quinolines.
chembl: OXYCINCHOPHEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxycinchophen is an antirheumatic agent.
Compound: Desoxymethyltestosterone
SMILES: O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC=CC4)CC3)C)CC2)CC1)C)C
InChIKey: FRVHJVATKMIOPQ-PAPWGAKMSA-N
Synonyms: Desoxymethyltestosterone, Madol, 3275-64-7, Pheraplex, Desoxymethyltesterone, 17-Methyl-5-alpha-androst-2-en-17-beta-ol, (5S,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol, B9E9G5A169, NSC-63329, 17-alpha-5-alpha-androst-2-en-17beta-ol, Madol (1.0mg/ml in Acetonitrile), Ba 2665, NSC 63329, Sc 11977, UNII-B9E9G5A169, 5-alpha-ANDROST-2-EN-17-beta-OL, 17-METHYL-, Androst-2-en-17-ol, 17-methyl-, (5-alpha,17-beta)-, 17-alpha-Methyl-(5-alpha)-delta(sup 2)-androstene-17-beta-ol, 17alpha-methyl-5alpha-androst-2-en-17beta-ol, SCHEMBL929074, CHEBI:79620, DTXSID50872931, NSC63329, BA-2665, MSK011041-100A, (5S,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol, SC-11977, DB-214992, 17alpha-methyl-5alpha-androst-2-ene-17-ol, NS00068004, Q904694, 17.ALPHA.-METHYL-ETIOALLOCHOLAN-2-ENE-17.BETA.-OL, Desoxymethyl testosterone Solution in Acetonitrile, 100ug/mL, 17.BETA.-HYDROXY-17.ALPHA.-METHYL-5.ALPHA.-ANDROST-2-ENE, ANDROST-2-EN-17-OL, 17-METHYL-, (5.ALPHA.,17.BETA.)-
Theoretical properties:
molecular_formula: C20H32O
molecular_weight: 288.5 g/mol
exact_mass: 288.245315640 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 17-Methyl-5-alpha-androst-2-en-17-beta-ol is an androstanoid.
wikipedia: Desoxymethyltestosterone (DMT), known by the nicknames Madol and Pheraplex, is a synthetic and orally active anabolic–androgenic steroid (AAS) and a 17α-methylated derivative of dihydrotestosterone (DHT) which was never marketed for medical use. It was one of the first designer steroids to be marketed as a performance-enhancing drug to athletes and bodybuilders.
Desoxymethyltestosterone is sometimes abbreviated as DMT, though it should not be confused with the hallucinogen dimethyltryptamine, which is also known by the same acronym.
Compound: Zylofuramine
SMILES: O1[C@@H]([C@H](NCC)Cc2ccccc2)CCC1
InChIKey: DOFCLOLKFGSRTG-ZIAGYGMSSA-N
Synonyms: Zylofuramine, 3563-92-6, Zilofuramina, Zylofuraminum, 8N66VC535R, 2-Furanmethanamine, N-ethyltetrahydro-alpha-(phenylmethyl)-, (R-(R*,R*))-, RefChem:1063233, Zylofuramine [INN], ethyl[(1R)-1-[(2R)-oxolan-2-yl]-2-phenylethyl]amine, (1R)-N-ethyl-1-[(2R)-oxolan-2-yl]-2-phenylethanamine, D-threo-alpha-Benzyl-N-ethyltetrahydrofurfurylamine, Zylofuraminum [INN-Latin], Zilofuramina [INN-Spanish], BRN 1371229, UNII-8N66VC535R, 5-18-09-00654 (Beilstein Handbook Reference), SCHEMBL161252, CHEMBL3989838, DTXSID20912313, GLXC-06467, AKOS040742849, DA-68893, MS-23216, HY-122477, CS-0085683, NS00114033, G13049, EN300-6497773, Q15410167, Furfurylamine, alpha-benzyl-N-ethyl-tetrahydro-, D-threo-, (1R)-N-Ethyl-1-[(2R)-oxolan-2-yl]-2-phenylethan-1-amine
Theoretical properties:
molecular_formula: C14H21NO
molecular_weight: 219.32 g/mol
exact_mass: 219.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ZYLOFURAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Zylofuramine  is a stimulant drug. It was developed in 1961, and was intended for use as an appetite suppressant and for the treatment of senile dementia in the elderly, but there is little information about it and it does not appear to have ever been marketed.
Its chemical structure has a similarity to other N-ethyl substituted stimulant drugs such as ethylamphetamine and N-ethylhexedrone.
Compound: Ethylphenidate
SMILES: O=C(OCC)C(c1ccccc1)C2NCCCC2
InChIKey: AIVSIRYZIBXTMM-UHFFFAOYSA-N
Synonyms: Ethylphenidate, 57413-43-1, 2-Piperidineacetic acid, alpha-phenyl-, ethyl ester, DTXSID60912317, ethyl phenyl(2-piperidinyl)acetate, RefChem:139196, DTXCID40842860, 984DG861KD, Ethyl 2-phenyl-2-(piperidin-2-yl)acetate, ethyl phenyl(piperidin-2-yl)acetate, CHEMBL534479, Ethylphenidat, Methyl phenidate impurity E, SCHEMBL727938, CHEMBL1187932, ZDA08855, BDBM50165211, AKOS025149438, FE31752, Methylphenidate Hydrochloride Impurity 12, DB-324101, NS00003758, C22752, alpha-Phenyl-2-piperidineacetic acid ethyl ester, Q5404506, Phenyl-piperidin-2-yl-acetic acid ethyl ester; hydrochloride, (2R,2''R)-Phenyl-piperidin-2-yl-acetic acid ethyl ester; hydrochloride, (2S,2''S)-Phenyl-piperidin-2-yl-acetic acid ethyl ester; hydrochloride
Theoretical properties:
molecular_formula: C15H21NO2
molecular_weight: 247.33 g/mol
exact_mass: 247.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 38.3 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: Ethylphenidate (EPH) is a central nervous system (CNS) stimulant and a close analog of methylphenidate.
Ethylphenidate acts as a norepinephrine–dopamine reuptake inhibitor, meaning it effectively boosts the levels of the norepinephrine and dopamine neurotransmitters in the brain, by binding to, and partially blocking the transporter proteins that normally remove those monoamines from the synaptic cleft.
Ethylphenidate, being almost identical to methylphenidate in both structure and pharmacodynamics, likely also doesn't solely act as a "classical" reuptake inhibitor but primarily as an inverse agonist at the dopamine transporter (DAT), inducing dopamine transporter reversal and subsequent dopamine release from the axon terminal into the synaptic cleft in a manner similar to but distinct from amphetamines.