JAZL/ChemGist-CHON huggingface dataset:
Compound: Homopipramol
SMILES: OCCN1CCN(CCCN2c3c(C=Cc4c2cccc4)cccc3)CCC1
InChIKey: AXJPNVUUDXTSOL-UHFFFAOYSA-N
Synonyms: Homopipramol, 35142-68-8, Homopipramol [INN], Homopipramolum, UNII-09YNW8E5CT, 09YNW8E5CT, 2-(4-(3-(5H-Dibenz(b,f)azepin-5-yl)propyl)-1,4-diazepin-1-yl)ethanol, 4-(3-(5H-Dibenz(b,f)azepin-5-yl)propyl)hexahydro-1H-1,4-diazepine-1-ethanol, 4-[3-(5H-Dibenz[b,f]azepin-5-yl)propyl]hexahydro-1H-1,4-diazepine-1-ethanol, RefChem:146761, 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]ethanol, CHEMBL2104868, DTXSID80865750, Q5891570, 2-{4-[3-(5H-Dibenzo[b,f]azepin-5-yl)propyl]-1,4-diazepan-1-yl}ethan-1-ol
Theoretical properties:
molecular_formula: C24H31N3O
molecular_weight: 377.5 g/mol
exact_mass: 377.246712621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 30 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: HOMOPIPRAMOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Homopipramol is a tricyclic antidepressant and antipsychotic which was never marketed.
Compound: Mezepine
SMILES: N1(c2c(cccc2)Cc3c(C1)cccc3)CCCNC
InChIKey: UVWYAZFZHPZJOT-UHFFFAOYSA-N
Synonyms: Mezepine, Mezepina, Mezepine [INN], 27432-00-4, Mezepinum, UNII-P21N4Z6JHO, P21N4Z6JHO, DTXSID90181852, 5,6-Dihydro-5-(3-(methylamino)propyl)-11H-dibenz(b,e)azepine, RefChem:158445, DTXCID30104343, 3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-N-methylpropan-1-amine, Mezepin, SCHEMBL2110147, CHEMBL2105220, NS00125836, Q6826627, 3-(6,11-Dihydro-5H-dibenzo[b,e]azepin-5-yl)-N-methylpropan-1-amine, Mezepine;5,6-Dihydro-5-[3-(methylamino)propyl]-11H-dibenz[b,e]azepine;Mezepina;Mezepine [inn];Mezepinum;Unii-p21N4Z6jho
Theoretical properties:
molecular_formula: C18H22N2
molecular_weight: 266.4 g/mol
exact_mass: 266.178298710 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 15.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MEZEPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mezepine is a tricyclic antidepressant (TCA) that was never marketed.
Compound: NARANOL
SMILES: O1c2c(c3c(cccc3)cc2)CC4C1(O)C(CN(C4)C)C
InChIKey: RQYOELZDSAMKIU-UHFFFAOYSA-N
Synonyms: NARANOL, Naranol [INN], 22292-91-7, 752168P7XM, 8,9,10,11,11a,12-Hexahydro-8,10-dimethyl-7aH-naphtho[1',2':5,6]pyrano[3,2-c]pyridin-7a-ol, UNII-752168P7XM, SCHEMBL351384, CHEMBL2111035, DTXSID50865040, NS00125103, Q6965371, 7AH-NAPHTHO(1',2':5,6)PYRANO(3,2-C)PYRIDIN-7A-OL, 8,9,10,11,11A,12-HEXAHYDRO-8,10-DIMETHYL-, 8,10-Dimethyl-8,9,10,11,11a,12-hexahydro-7aH-naphtho[1',2':5,6]pyrano[3,2-c]pyridin-7a-ol, 8,9,10,11,11A,12-HEXAHYDRO-8,10-DIMETHYL-7AH-NAPHTHO(1',2':5:6)PYRANO(3,2-C)PYRIDIN-7A-OL
Theoretical properties:
molecular_formula: C18H21NO2
molecular_weight: 283.4 g/mol
exact_mass: 283.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NARANOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Naranol (W-5494A) is a drug having a tetracyclic structure. It was synthesized in the late 1960s, and was reported to have antidepressant, anxiolytic, and antipsychotic activities, but was never marketed.
Compound: Superphane
SMILES: c12c3c4c5CCc6c(CC4)c(CC3)c(CC1)c7CCc2c5CCc76
InChIKey: BVTYOCKAKQQPEE-UHFFFAOYSA-N
Synonyms: Superphane, 60144-50-5, [2.2.2.2.2.2](1,2,3,4,5,6)Cyclophane, (2.2.2.2.2.2)(1,2,3,4,5,6)Cyclophane, C24H24, SCHEMBL29392572, DTXSID00208882, Q7644099, Heptacyclo[16.6.0.0~2,9~.0~5,22~.0~6,13~.0~10,17~.0~14,21~]tetracosa-1,5,9,13,17,21-hexaene
Theoretical properties:
molecular_formula: C24H24
molecular_weight: 312.4 g/mol
exact_mass: 312.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Superphane is a 6-fold bridged cyclophane with all arene positions in the benzene dimer taken up by ethylene spacers. The compound has been of some scientific interest as a model for testing aromaticity and was first synthesised by Virgil Boekelheide in 1979. Superphane is the base compound for a large group of derivatives with structural variations. The analogs with 2 to 5 bridges are also known compounds. The benzene rings have been replaced by other aromatic units, such as those based on ferrocene or stabilized cyclobutadiene. Numerous derivatives are known with variations in the type and length of the bridging units.
Compound: cyclohexanone, 2-(ethylamino)-2-(3-methoxyphenyl)-
SMILES: O=C1C(NCC)(c2cc(OC)ccc2)CCCC1
InChIKey: LPKTWLVEGBNOOX-UHFFFAOYSA-N
Synonyms: cyclohexanone, 2-(ethylamino)-2-(3-methoxyphenyl)-, 2-(3-methoxyphenyl)-2-(ethylamino)cyclohexanone, RefChem:157044, Methoxetamine, 1239943-76-0, Mexxy, 3-MeO-2-Oxo-PCE, UNII-ZO5ZCE6E12, ZO5ZCE6E12, 2-(ethylamino)-2-(3-methoxyphenyl)cyclohexan-1-one, (RS)2-(3-Methoxyphenyl)-2-(ethylamino)cyclohexanone, MXE, 2-(ethylaMino)-2-(3-Methoxyphenyl)-1-cyclohexanone, Methoxetamine (1mg/ml in Methanol), Methoxetamine (hydrochloride), Cyclohexanone, 2-(ethylamino)-2-(3-methoxyphenyl)-; 2-(Ethylamino)-2-(3-methoxyphenyl)cyclohexanone; Methoxetamine; MXE, 2-(3-methoxyphenyl)-2-(N-ethylamino)cyclohexanone, SCHEMBL18360342, SCHEMBL29387550, DEA NO. 7286, DTXSID301009327, Methoxetamine (1 mg/ml in Methanol), AKOS026673958, DB-323355, NS00005858, 2-Ethylamino-2-(3-methoxyphenyl)cyclohexanone, C22711, Q903303, (RS)-2-(3-METHOXYPHENYL)-2-(ETHYLAMINO)CYCLOHEXANONE, (+/-)-2-(3-METHOXYPHENYL)-2-(ETHYLAMINO)CYCLOHEXANONE
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: 4
heavy_atom_count: 18
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methoxetamine (MXE) is a dissociative hallucinogen that has been sold as a designer drug. It differs from many dissociatives such as ketamine and phencyclidine (PCP) that were developed as pharmaceutical drugs for use as general anesthetics in that it was designed specifically to increase the antidepressant effects of ketamine.
MXE is an arylcyclohexylamine. It acts mainly as an NMDA receptor antagonist, similarly to other arylcyclohexylamines like ketamine and PCP.
Compound: Panuramine
SMILES: O=C(NC(=O)c1ccccc1)NC2CCN(Cc3cc4c(cccc4)cc3)CC2
InChIKey: AQFFJGJVFJCQQL-UHFFFAOYSA-N
Synonyms: Panuramine, 80349-58-2, Panuramina, Panuraminum, 1UWS3T8EAB, DTXSID30230257, 1-Benzoyl-3-(1-(2-naphthylmethyl)-4-piperidyl)urea, RefChem:926511, DTXCID30152748, Wy-26002, N-(((1-(2-Naphthalenylmethyl)-4-piperidinyl)amino)carbonyl)benzamide, Panuraminum [Latin], Panuramina [Spanish], Panuramine [INN:BAN], UNII-1UWS3T8EAB, PANURAMINE [INN], orb1740810, SCHEMBL2037759, SCHEMBL9593017, CHEMBL2105324, AQFFJGJVFJCQQL-UHFFFAOYSA-N, NS00120181, Q7131971, 1-Benzoyl-3-[1-(naphth-2-ylmethyl)piperid-4-yl]urea, N-({1-[(Naphthalen-2-yl)methyl]piperidin-4-yl}carbamoyl)benzamide
Theoretical properties:
molecular_formula: C24H25N3O2
molecular_weight: 387.5 g/mol
exact_mass: 387.19467705 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 61.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PANURAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Panuramine (Wy-26,002) is an antidepressant which was synthesized in 1981 by Wyeth. It acts as a potent and selective serotonin reuptake inhibitor (SSRI). It was never marketed.
Compound: AZIPRAMINE
SMILES: n12-c3c(cccc3)CCc4c1c(ccc4)cc2CCN(Cc5ccccc5)C
InChIKey: GMJAPDJBIOQXSW-UHFFFAOYSA-N
Synonyms: AZIPRAMINE, Azipramine [INN], UNII-1P9L1B4UIC, 1P9L1B4UIC, 58503-82-5, Azipramina, CHEMBL2110761, SCHEMBL29386990, DTXSID10974061, Q4832629, 1-(2-(BENZYLMETHYLAMINO)ETHYL)-6,7-DIHYDROINDOLO(1,7-AB)(1)BENZAZEPINE, INDOLO(1,7-AB)(1)BENZAZEPINE-1-ETHANAMINE, 6,7-DIHYDRO-N-METHYL-N-(PHENYLMETHYL)-, N-Benzyl-2-(6,7-dihydroindolo[1,7-ab][1]benzazepin-1-yl)-N-methylethan-1-amine
Theoretical properties:
molecular_formula: C26H26N2
molecular_weight: 366.5 g/mol
exact_mass: 366.209598838 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 28
topological_polar_surface_area: 8.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AZIPRAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Azipramine (TQ-86) is a tetracyclic antidepressant (TeCA) which was synthesized and assayed pharmacologically in animals in 1976, but was never marketed.
Compound: Enprazepine
SMILES: N1(c2c(C(=C)c3c(C1)cccc3)cccc2)CCCN(C)C
InChIKey: VXCSCOXOGWUYKK-UHFFFAOYSA-N
Synonyms: Enprazepine, 47206-15-5, Enprazepine [INN], UNII-L2H26JSV0I, enprazepina, L2H26JSV0I, 5-(3-(Dimethylamino)propyl)-5,6-dihydro-11-methylene-11H-dibenz(b,e)azepine, enprazepinum, RefChem:136988, N,N-dimethyl-3-(11-methylidene-6H-benzo[c][1]benzazepin-5-yl)propan-1-amine, SCHEMBL2110018, CHEMBL2106212, SCHEMBL31438605, DTXSID00866128, NS00126173, Q5379481, 5-(3-(Dimethylamino)propyl)-5,6-dihydro-11-methylene-11H-dibenz(b,e)azepine., N,N-dimethyl-3-(11-methylidene-6,11-dihydro-5H-dibenzo[b,e]azepin-5-yl)propan-1-amine
Theoretical properties:
molecular_formula: C20H24N2
molecular_weight: 292.4 g/mol
exact_mass: 292.193948774 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ENPRAZEPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Enprazepine is a tricyclic antidepressant (TCA) which was never marketed.
Compound: Ciclopramine
SMILES: N12c3c(cccc3CCc4c1cccc4)C(NC)CC2
InChIKey: AEOOLRRTECSMIN-UHFFFAOYSA-N
Synonyms: Ciclopramine, 33545-56-1, Ciclopramine [INN], BXS8X8APGS, N-methyl-1-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10(18),11,13-hexaen-15-amine, Ciclopramin, Ciclopraminum, UNII-BXS8X8APGS, 2,3,7,8-Tetrahydro-3-(methylamino)-1H-quino(1,8-ab)(1)benzazepine, Ciclopramina, (+/-)-CICLOPRAMINE, SCHEMBL2109529, CHEMBL2105933, SCHEMBL31753878, CICLOPRAMINE, (+/-)-, DTXSID40865675, 2,3,7,8-Tetrahydro-3-methylamino-1H-chino(1,8-a,b)benzazepin, NS00120040, Q5119454, N-Methyl-2,3,7,8-tetrahydro-1H-quinolino[1,8-ab][1]benzazepin-3-amine
Theoretical properties:
molecular_formula: C18H20N2
molecular_weight: 264.4 g/mol
exact_mass: 264.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 15.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CICLOPRAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ciclopramine is a tetracyclic antidepressant (TeCA) that was never marketed.
Compound: Depramine
SMILES: N1(c2c(C=Cc3c1cccc3)cccc2)CCCN(C)C
InChIKey: AFBYHZACPPSJKD-UHFFFAOYSA-N
Synonyms: Depramine, 303-54-8, Balipramine, Depramina, Depraminum, 10,11-Dehydroimipramine, GP 31406, 5-(3-(Dimethylamino)propyl)-5H-dibenz(b,f)azepine, GP-31406, 77C3T28736, DTXSID90184388, RefChem:919899, DTXCID00106879, 5-(3-(dimethylamino)propyl)-5H-dibenz-(b,f)azepine, 3-benzo[b][1]benzazepin-11-yl-N,N-dimethylpropan-1-amine, G 31406; GP 31406, Depramine [INN], (3-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl}propyl)dimethylamine, Depraminum [INN-Latin], Depramina [INN-Spanish], 3-(5H-Dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine (Depramine; 10,11-Dehydroimipramine), Depramine [INN:BAN], BRN 1319717, dehydroimipramine, UNII-77C3T28736, DEPRAMINE [USP-RS], DEPRAMINE [WHO-DD], Imipramine M(Dehydro-ring), 5H-Dibenz(b,f)azepine-5-propanamine, N,N-dimethyl-, 5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)propyl)-, orb1944535, SCHEMBL2108027, CHEMBL2104158, SCHEMBL29489714, AFBYHZACPPSJKD-UHFFFAOYSA-N, ICA26251, Imipramine Hydrochloride EP Impurity B, DA-72669, HY-106456, CS-0025854, EN300-1179678, Q5260816, IMIPRAMINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]
Theoretical properties:
molecular_formula: C19H22N2
molecular_weight: 278.4 g/mol
exact_mass: 278.178298710 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DEPRAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Depramine (INN; GP-31,406), also known as balipramine (BAN) and as 10,11-dehydroimipramine, is a tricyclic antidepressant (TCA) which was never marketed.
Compound: FENMETRAMIDE
SMILES: O=C1NC(C(c2ccccc2)OC1)C
InChIKey: UJEPHPADGSWWRM-UHFFFAOYSA-N
Synonyms: FENMETRAMIDE, 5588-29-4, McN-1075, 3-Morpholinone, 5-methyl-6-phenyl-, 5-Methyl-6-phenyl-3-morpholinone, Fenmetramida, NSC-169876, DTXSID00863576, fenmetramidum, RefChem:1073132, DTXCID90812174, 5196-93-0, WCH9HW127L, 5-methyl-6-phenylmorpholin-3-one, Feninetramide, MLS003106726, NSC169876, 5-methyl-6-phenyl-morpholin-3-one, Fenmetramide (USAN/INN), CHEMBL2106282, SCHEMBL29400396, UJEPHPADGSWWRM-UHFFFAOYSA-N, AKOS006272562, SMR001821618, DS-002547, NS00113919, D04153, EN300-212947, Feninetramide; 5-methyl-6-phenylmorpholin-3-one, Q5443510
Theoretical properties:
molecular_formula: C11H13NO2
molecular_weight: 191.23 g/mol
exact_mass: 191.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: FENMETRAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fenmetramide is a drug which was patented as an antidepressant by McNeil Laboratories in the 1960s. The drug was never marketed. It is the 5-ketone derivative of phenmetrazine and would similarly be expected to produce psychostimulant effects, though pharmacological data is lacking.
Compound: Aminoacetonitrile
SMILES: N#CCN
InChIKey: DFNYGALUNNFWKJ-UHFFFAOYSA-N
Synonyms: Aminoacetonitrile, 540-61-4, Glycinonitrile, ACETONITRILE, AMINO-, Glycinenitrile, Cyanomethylamine, DTXSID90202314, 3739OQ10IJ, RefChem:112001, DTXCID90124805, 208-751-8, 2-Aminoacetonitrile, H2NCH2CN, C2H4N2, EINECS 208-751-8, BRN 0773694, UNII-3739OQ10IJ, ami-noacetonitrile, amino acetonitrile, amino-acetonitrile, methane, aminocyano-, NCCH2NH2, .alpha.-Aminoacetonitrile, Aminoacetonitrile, >=98%, SCHEMBL59142, AMINOACETONITRILE [MI], SCHEMBL400888, SCHEMBL621927, SCHEMBL3937819, CHEMBL1193997, 540-61-4HCl, BBL009721, MFCD00078890, STL141086, AKOS000201450, SY006416, DB-017501, CS-0498388, NS00032935, EN300-40750, G86136, Q48819, F1905-7133
Theoretical properties:
molecular_formula: C2H4N2
molecular_weight: 56.07 g/mol
exact_mass: 56.037448136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 7.94 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Aminoacetonitrile is the organic compound with the formula H2N−CH2−C≡N. The compound is a colorless liquid.  It is unstable at room temperature, owing to the incompatibility of the amine nucleophile and the nitrile electrophile.  For this reason it is usually encountered as the chloride and bisulfate salts of the ammonium derivative, i.e., [NCCH2NH3]+Cl− and  [NCCH2NH3]+HSO4−.
Compound: Amezepine
SMILES: N1(c2c(C(CCNC)=Cc3c1cccc3)cccc2)C
InChIKey: MHBXHCOUWYQAFZ-UHFFFAOYSA-N
Synonyms: Amezepine, 60575-32-8, Amezepina, Amezepine [INN], RZ5COP6XI5, Amezepinum, UNII-RZ5COP6XI5, N-methyl-2-(11-methylbenzo[b][1]benzazepin-5-yl)ethanamine, SCHEMBL2733854, CHEMBL2104017, SCHEMBL29388341, 5-Methyl-10-(2-(methylamino)ethyl)-5H-dibenz(b,f)azepin, DTXSID20209376, FA170115, NS00123440, Q4745969, 5-Methyl-10-(2-(methylamino)ethyl)-5H-dibenz(b,f)azepine, 5H-Dibenz(b,f)azepine, 5-methyl-10-(2-methylamino)ethyl)-, N-Methyl-2-(5-methyl-5H-dibenzo[b,f]azepin-10-yl)ethan-1-amine
Theoretical properties:
molecular_formula: C18H20N2
molecular_weight: 264.4 g/mol
exact_mass: 264.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 15.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AMEZEPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amezepine is a tricyclic antidepressant (TCA) which was never marketed.
Compound: Pimeclone
SMILES: O=C1C(CCCC1)CN2CCCCC2
InChIKey: PRFPQYGTPKDLHJ-UHFFFAOYSA-N
Synonyms: Pimeclone, NA-66, 2-(Piperidinomethyl)cyclohexanone, 2-(1-Piperidinylmethyl)cyclohexanone, NU-582, pimeclona, Pimeclone [INN:DCF], UNII-F0PVL84ZWR, F0PVL84ZWR, Cyclohexanone, 2-(1-piperidinylmethyl)-, DTXSID5046194, PIMECLONE [INN], PIMECLONE [MI], NU 582, PIMECLONE [WHO-DD], DTXCID3026194, CYCLOHEXANONE, 2-(PIPERIDINOMETHYL)-, pimeclonum, RefChem:174274, PRFPQYGTPKDLHJ-UHFFFAOYSA-N, 534-84-9, 2-(piperidin-1-ylmethyl)cyclohexan-1-one, NCGC00160501-01, NSC18727, 2-(piperidin-1-ylmethyl)cyclohexanone, 2-[(piperidin-1-yl)methyl]cyclohexan-1-one, Piperidinomethylcyclohexanon, Oprea1_299807, Oprea1_638674, SCHEMBL545058, IFLab1_004487, IFLab2_000019, CHEMBL2005520, CHEBI:134854, 2-(Piperidinomethyl)cyclohexanone,, 2-(1-piperidylmethyl)cyclohexanone, 2-(piperidylmethyl)cyclohexan-1-one, Tox21_111859, CCG-22728, STL336483, AKOS001025416, AKOS017268824, IDI1_010242, IDI1_019045, NCGC00160501-02, CAS-534-84-9, NCI60_001556, NS00124469, ST50307733, AB00979821-01, AB00979821-03, Q7194604
Theoretical properties:
molecular_formula: C12H21NO
molecular_weight: 195.30 g/mol
exact_mass: 195.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pimeclone is a member of piperidines.
chembl: PIMECLONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pimeclone (Karion, Spiractin) is a drug described as either a psychostimulant or a respiratory stimulant (conflicting reports) which is sold in Europe. It was first synthesized in 1927.
Compound: Fasiplon
SMILES: o1nc(-c2nc3nc(OC)c(c(n3c2)C)CC)nc1C
InChIKey: MEBYKPLMXIRYRQ-UHFFFAOYSA-N
Synonyms: Fasiplon, Fasiplon [INN], fasiplona, fasiplone, UNII-XCA050IPGB, XCA050IPGB, DTXSID70147512, 6-Ethyl-7-methoxy-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo(1,2-a)pyrimidine, 6-ethyl-7-methoxy-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo[1,2-a]pyrimidine, fasiplonum, RefChem:140001, DTXCID2070003, 106100-65-6, 3-(6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)-5-methyl-1,2,4-oxadiazole, CHEMBL62735, SCHEMBL2109884, MEBYKPLMXIRYRQ-UHFFFAOYSA-N, NS00123410, Q5436810, 6-Ethyl-7-methoxy-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo(1,2-a)pyrimidine., 6-ethyl-7-methoxy-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)imidazol[1,2-a]pyrimidine
Theoretical properties:
molecular_formula: C13H15N5O2
molecular_weight: 273.29 g/mol
exact_mass: 273.12257474 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 78.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: FASIPLON is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fasiplon (RU 33203) is a nonbenzodiazepine anxiolytic drug from the imidazopyrimidine family of drugs.
Fasiplon binds strongly to benzodiazepine sites on the GABAA receptor and has similar anxiolytic effects in animals, but with less sedative or muscle relaxant action. It was developed by a team at Roussel Uclaf in the 1990s
Compound: Taniplon
SMILES: o1nc(-c2nc3nc(OC)c4c(n3c2)CCCC4)nc1C
InChIKey: OYKONKGGKFFMDV-UHFFFAOYSA-N
Synonyms: Taniplon, Taniplon [INN], 106073-01-2, OKS0I0BBLP, UNII-OKS0I0BBLP, Taniplona, Taniplone, 3-(5-methoxy-6,7,8,9-tetrahydroimidazo[1,2-a]quinazolin-2-yl)-5-methyl-1,2,4-oxadiazole, CHEMBL66648, SCHEMBL2111066, DTXSID00147500, 5-Methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydroimidazo[1,2-a]quinazoline, NS00124248, Q7683321, 6,7,8,9-Tetrahydro-5-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo-(1,2-a)-quinazoline
Theoretical properties:
molecular_formula: C14H15N5O2
molecular_weight: 285.30 g/mol
exact_mass: 285.12257474 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 78.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TANIPLON is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Taniplon is a nonbenzodiazepine anxiolytic drug from the imidazoquinazoline family of drugs.
Taniplon binds strongly to benzodiazepine sites on the GABAA receptor and has similar anxiolytic effects in animals, but with less sedative or muscle relaxant action.