JAZL/ChemGist-CHON huggingface dataset:
Compound: Cephaeline
SMILES: O(c1c(OC)cc2CCN3[C@H](c2c1)C[C@H](C[C@H]4NCCc5c4cc(OC)c(c5)O)[C@H](C3)CC)C
InChIKey: DTGZHCFJNDAHEN-OZEXIGSWSA-N
Synonyms: Cephaeline, 483-17-0, Cephaelin, (-)-Cephaeline, (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol, CHEBI:3533, DTXSID501016520, QA971541A1, cephaline, desmethyl-emetine, (1R)-1-(((2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo(a)quinolizin-2-yl)methyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol, RefChem:124364, DTXCID401474711, 207-591-6, Cepheline, 7',10,11-Trimethoxyemetan-6'-ol, Dihydropsychotrine, 5483-17-0, NSC32944, Cephaelinel, UNII-QA971541A1, DTGZHCFJNDAHEN-OZEXIGSWSA-N, C28H38N2O4, Emetan-6'-ol, 7',10,11-trimethoxy-, EINECS 207-591-6, 6'-O-demethylemetine, CEPHAELINE [MI], Prestwick0_000428, Prestwick1_000428, Prestwick2_000428, Prestwick3_000428, BSPBio_000416, GNF-Pf-307, SCHEMBL181711, SPBio_002355, BPBio1_000458, CHEMBL255708, MEGxp0_001992, orb1297429, SCHEMBL29380707, ACon1_001325, GLXC-20548, HY-N4118, BDBM50478475, MSK162321, AKOS030242139, EBC-615350, FC19891, NCGC00180626-04, (1R)-1-{[(2S,3R,11BS)-3-ETHYL-9,10-DIMETHOXY-1H,2H,3H,4H,6H,7H,11BH-PYRIDO[2,1-A]ISOQUINOLIN-2-YL]METHYL}-7-METHOXY-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL, AC-37582, DA-62210, MS-28608, NCI60_002878, CS-0032129, NS00041514, C09390, G60956, Q5063249, SR-02000000200-1, BRD-K80348542-001-01-4, BRD-K80348542-339-03-4, (1R)-1-(((2S,3R,11BS)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO(A)QUINOLIZIN-2-YL)METHYL)-1,2,3,4-TETRAHYDRO-7-METHOXY-6-ISOQUINOLINOL, (1R)-1-[[(2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy -6-isoquinolinol, (R)-1-(((2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl)methyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol, 6-ISOQUINOLINOL, 1-(((2S,3R,11BS)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO(A)QUINOLIZIN-2-YL)METHYL)-1,2,3,4-TETRAHYDRO-7-METHOXY-, (1R)-
Theoretical properties:
molecular_formula: C28H38N2O4
molecular_weight: 466.6 g/mol
exact_mass: 466.28315770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 34
topological_polar_surface_area: 63.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cephaeline is a pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. It is a conjugate base of a cephaeline(2+). It derives from a hydride of an emetan.
chebi: A pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions.
chembl: CEPHAELINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Emetine is a drug used as both an anti-protozoal and to induce vomiting. It is produced from the ipecac root. It takes its name from its emetic properties.
Compound: ORG-37684
SMILES: O(c1c(OC)ccc2c1CCC2)[C@@H]3CNCC3
InChIKey: QDJAYXYEXHVXJV-NSHDSACASA-N
Synonyms: ORG-37684, (3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine, ORG-37,684, (3S)-3-((5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy)pyrrolidine, RefChem:168497, ORG-37684 free base, 48QQ8ZTE6C, GTPL171, SCHEMBL255778, BDBM86526, DTXSID201029269, NCGC00379206-01, Q7101741, (3S)-3-[(2,3-Dihydro-5-methoxy-1H-inden-4-yl)oxy]pyrrolidine, Pyrrolidine, 3-[(2,3-dihydro-5-methoxy-1H-inden-4-yl)oxy]-, (3S)-, 436083-07-7
Theoretical properties:
molecular_formula: C14H19NO2
molecular_weight: 233.31 g/mol
exact_mass: 233.141578849 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:
wikipedia: ORG-37684 is a drug developed by Organon, which acts as a potent and selective agonist for the 5-HT2 receptor family, including of the serotonin 5-HT2C, 5-HT2B, and 5-HT2A receptors, in that order of potency. It has anorectic effects in animal studies and has been researched as a potential weight loss drug for use in humans. ORG-37684 produces the head-twitch response, a behavioral proxy of psychedelic effects, and hence may be hallucinogenic in humans. The drug was under development for the treatment of major depressive disorder in the 1990s and early 2000s, and reached the preclinical research stage, but development was discontinued and it was never marketed.
Compound: Ethylenetetracarboxylic dianhydride
SMILES: O=c1oc(=O)c2=c1c(=O)oc2=O
InChIKey: GBASTSRAHRGUAB-UHFFFAOYSA-N
Synonyms: Ethylenetetracarboxylic dianhydride, MHG9QKW2DD, 1H,3H-Furo(3,4-C)furan-1,3,4,6-tetrone, Ethenetetracarboxylic 1,2:1,2-dianhydride, DTXSID80505725, 1H,3H-Furo[3,4-c]furan-1,3,4,6-tetrone, RefChem:200891, DTXCID10456534, 15016-12-3, UNII-MHG9QKW2DD, SCHEMBL17878214, Q756330
Theoretical properties:
molecular_formula: C6O6
molecular_weight: 168.06 g/mol
exact_mass: 167.96948772 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 86.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ethylenetetracarboxylic dianhydride is a chemical compound with formula C6O6, that can be seen as the twofold anhydride of ethylenetetracarboxylic acid C6H4O8.  It has a bicyclic molecular structure consisting of two maleic anhydride rings fused by their respective alkene units.  It is a pale yellow oily liquid, soluble in dichloromethane and chloroform.
The compound and its reactions were first reported in 1967. More recently developed reactions for its synthesis include pyrolysis of ethylenetetracarboxylic acid

and microwave pyrolysis of solid Meldrum's acid. In this latter route, two molecules of the Meldrum's acid are believed to undergo a reductive dimerization to give an alkene linkage with one "Meldrum's acid" ring on each end. The rings then open via hydrolysis of the esters to form ethylenetetracarboxylic acid, and then the carboxylic acid units recyclize with different partners (cis on each side of the alkene) as in the simple pyrolysis of the tetraacid.

An alternative dianhydride isomer, consisting of two malonic anhydride units joined by an alkene, has not been reported in the literature.
Compound: Pentazenium
SMILES: [N+](#N)[N-][N+]#N
InChIKey: UXGCMSPHSBEHRM-UHFFFAOYSA-N
Synonyms: Pentazenium, Q7165097
Theoretical properties:
molecular_formula: N5+
molecular_weight: 70.03 g/mol
exact_mass: 70.01537002 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 42.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: In chemistry, the pentazenium cation (also known as pentanitrogen) is a positively-charged polyatomic ion with the chemical formula N+5 and structure N−N−N−N−N. Together with solid nitrogen polymers and the azide anion, it is one of only three poly-nitrogen species obtained in bulk quantities.
Compound: Ethylenetetracarboxylic acid
SMILES: O=C(O)C(C(=O)O)=C(C(=O)O)C(=O)O
InChIKey: AIJZIRPGCQPZSL-UHFFFAOYSA-N
Synonyms: Ethylenetetracarboxylic acid, 4363-44-4, MV8N94W7XP, 1,1,2,2-Ethenetetracarboxylic acid, delta2,2'-Bimalonic acid, UNII-MV8N94W7XP, ethene-1,1,2,2-tetracarboxylic acid, SCHEMBL22798, DTXSID20505724, .DELTA.2,2'-BIMALONIC ACID, Q2823325
Theoretical properties:
molecular_formula: C6H4O8
molecular_weight: 204.09 g/mol
exact_mass: 203.99061708 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 149 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ethylenetetracarboxylic acid is an organic compound with formula C6H4O8, or (HO(OC)-)2C=C(-(CO)OH)2.
By removal of four protons, the acid yields the anion C6O4−8, ethylenetetracarboxylate, which is one of the oxocarbon anions (consisting solely of oxygen and carbon). By loss of 1 through 3 protons, it forms the anions C6H3O−8, C6H2O2−8, and C6HO3−8, called respectively trihydrogen-, dihydrogen-, and hydrogenethylenetetracarboxylate.  The same names are used for the corresponding esters.
The acid can be obtained by hydrolysis of tetraethyl ethylenetetracarboxylate, which in turn can be obtained from diethyl dibromomalonate with sodium iodide.
Ethylenetetracarboxylic dianhydride, a twofold acid anhydride of this compound, can be formed by direct dehydration at high temperature.
Compound: 4437-85-8
SMILES: O=C1OC(CC)CO1
InChIKey: ZZXUZKXVROWEIF-UHFFFAOYSA-N
Synonyms: 4437-85-8, 1,2-Butylene carbonate, Butylene carbonate, 1,3-Dioxolan-2-one, 4-ethyl-, 1,2-Butanediol, cyclic carbonate, Carbonic acid, cyclic ethylethylene ester, I64G2S50OV, JEFFSOL BC, JEFFSOL BUTYLENE CARBONATE, RefChem:571834, 689-389-1, 4-Ethyl-1,3-dioxolan-2-one, MFCD00143317, DTXSID9040342, BRN 0108553, UNII-I64G2S50OV, 2-Oxo-4-ethyl-1,3-dioxolane, SCHEMBL74916, 4-19-00-01571 (Beilstein Handbook Reference), SCHEMBL2302495, DTXCID7020342, SCHEMBL10425687, 4-ethyl-[1,3]dioxolan-2-one, 4-ethyl-1, 3-dioxolan-2-one, ZZXUZKXVROWEIF-UHFFFAOYSA-, (+/-)-BUTYLENE CARBONATE, Tox21_301471, SBB008625, AKOS015838570, BUTYLENE CARBONATE, (+/-)-, FB35399, NCGC00255578-01, AS-58813, CARBONIC ACID, ETHYLETHYLENE ESTER, SY052601, CAS-4437-85-8, DB-080758, B3321, CS-0187002, NS00077894, ST50828331, E77218, F342236, Q2683333, InChI=1/C5H8O3/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3
Theoretical properties:
molecular_formula: C5H8O3
molecular_weight: 116.11 g/mol
exact_mass: 116.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Elachista modesta  is a moth of the family Elachistidae. It is found in Greece (Lesbos and Rhodes) and Turkey.
The wingspan is 8–8.2 millimetres (0.31–0.32 in) for males and 8–9.6 mm for females.
Compound: Trans-2,3-Butylene carbonate
SMILES: O=C1O[C@@H](C)[C@@H](O1)C
InChIKey: LWLOKSXSAUHTJO-IMJSIDKUSA-N
Synonyms: Trans-2,3-Butylene carbonate, (4S,5S)-4,5-Dimethyl-1,3-dioxolan-2-one, TTS4S45K58, UNII-TTS4S45K58, (-)-4,5-Dimethyl-1,3-dioxolan-2-one, V4U69J5MK2, 2,3-Butylene carbonate, trans-, 4,5-Dimethyl-1,3-dioxolan-2-one, (4S,5S)-, 1,3-Dioxolan-2-one, 4,5-dimethyl-, (4S,5S)-, 1,3-Dioxolan-2-one, 4,5-dimethyl-, (4S-trans)-, 1,3-Dioxolan-2-one, 4,5-dimethyl-, (4R,5R)-rel-, 51261-82-6, 1,3-Dioxolan-2-one, 4,5-dimethyl-, trans-, Rel-(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-one, 65941-76-6, trans-4,5-dimethyl-1,3-dioxolan-2-one, UNII-V4U69J5MK2, SCHEMBL432317, LWLOKSXSAUHTJO-IMJSIDKUSA-, DTXSID10435208, MFCD30062881, Q6556976, InChI=1/C5H8O3/c1-3-4(2)8-5(6)7-3/h3-4H,1-2H3/t3-,4-/m0/s1
Theoretical properties:
molecular_formula: C5H8O3
molecular_weight: 116.11 g/mol
exact_mass: 116.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,3-Butylene carbonate, a chemical substance, may refer to:

cis-2,3-Butylene carbonate
trans-2,3-Butylene carbonate
Compound: Rel-(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-one
SMILES: O=C1O[C@@H](C)[C@H](O1)C
InChIKey: LWLOKSXSAUHTJO-ZXZARUISSA-N
Synonyms: Rel-(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-one, RefChem:879168, Cis-2,3-Butylene carbonate, 5QH9AX4WRJ, 2,3-Butylene carbonate, cis-, 36368-39-5, UNII-5QH9AX4WRJ, cis-4,5-dimethyl-1,3-dioxolan-2-one, MESO-4,5-dimethyl-1,3-dioxolan-2-one, 1,3-Dioxolan-2-one, 4,5-dimethyl-, cis-, (4R,5S)-4,5-dimethyl-1,3-dioxolan-2-one, SCHEMBL431549, LWLOKSXSAUHTJO-ZXZARUISSA-, DTXSID20465672, Q5122102, InChI=1/C5H8O3/c1-3-4(2)8-5(6)7-3/h3-4H,1-2H3/t3-,4+
Theoretical properties:
molecular_formula: C5H8O3
molecular_weight: 116.11 g/mol
exact_mass: 116.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C/1c2c(c(O)c(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)cc2)O\C1=C/c4cc(O)c(O)cc4
InChIKey: SYRURBPRFQUYQS-RHEJLWEFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: MARITIMEIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Selank?
SMILES: O=C(O)C1N(C(=O)CNC(=O)C2N(C(=O)C(NC(=O)C3N(C(=O)C(NC(=O)C(N)C(O)C)CCCCN)CCC3)CCCNC(=N)N)CCC2)CCC1
InChIKey: JTDTXGMXNXBGBZ-UHFFFAOYSA-N
Synonyms: Selank?
Theoretical properties:
molecular_formula: C33H57N11O9
molecular_weight: 751.9 g/mol
exact_mass: 751.43407244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 19
heavy_atom_count: 53
topological_polar_surface_area: 322 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Selank (Russian: Cеланк) is a nootropic anxiolytic peptide based drug developed by the Institute of Molecular Genetics of the Russian Academy of Sciences. Selank is a heptapeptide with the sequence Thr-Lys-Pro-Arg-Pro-Gly-Pro (TKPRPGP).  It is a synthetic analogue of the human tuftsin.
Compound: Pivagabine
SMILES: O=C(NCCCC(=O)O)C(C)(C)C
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Synonyms: Pivagabine, 69542-93-4, CXB-722, Pivagabina, CXB722, 4-(2,2-dimethylpropanamido)butanoic acid, C53SV0WO4V, N-Trimethylacetyl-4-aminobutyric acid, DTXSID3046162, DTXCID1026162, pivagabin, pivagabinum, N-trimethylacetyl GABA, RefChem:863678, N06AX15, 4-((2,2-dimethyl-1-oxopropyl)amino)butanoic acid, 274-038-3, 4-Pivalamidobutanoic acid, 4-(2,2-dimethylpropanoylamino)butanoic acid, Pivagabine [INN], 4-[(2,2-dimethylpropanoyl)amino]butanoic acid, MFCD00868454, 4-[(2,2-dimethylpropionyl)amino]butyric acid, 4-Pivalamidobutyric acid, Pivagabine (INN), 4-(2,2-DIMETHYLPROPIONYLAMINO)BUTYRIC ACID, NCGC00160457-01, Tonerg, CAS-69542-93-4, 4-((2,2-Dimethylpropionyl)amino)butyric acid, 4-Pivalamidobutanoicacid, SR-01000945179, UNII-C53SV0WO4V, EINECS 274-038-3, 4-Pivalamido-butyric acid, PIVAGABINE [MART.], PIVAGABINE [WHO-DD], SCHEMBL96152, Butyric acid, 4-pivalamido-, N-Pivaloyl-4-aminobutyric acid, orb1309235, CHEMBL1870796, NIOSH/ET6170000, CHEBI:134834, SRPNQDXRVRCTNK-UHFFFAOYSA-N, Tox21_111827, EBC-12535, AKOS000127419, Tox21_111827_1, DB12951, NCGC00160457-02, DA-18317, MS-23012, SY168889, HY-108295, CS-0028165, ET61700000, NS00036883, EN300-27463, D07342, F210010, Q7199622, SR-01000945179-1, SR-01000945179-2, 4-(2 pound not2-dimethylpropanoylamino)butanoic acid, BRD-K62264492-001-01-5, BRD-K62264492-001-02-3, Z85888809, Butanoic acid, 4-((2,2-dimethyl-1-oxopropyl)amino)-, 4-[(2,2-Dimethylpropanoyl)amino]butanoic acid;4-[(2,2-Dimethylpropionyl)amino]butyric acid
Theoretical properties:
molecular_formula: C9H17NO3
molecular_weight: 187.24 g/mol
exact_mass: 187.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 13
topological_polar_surface_area: 66.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pivagabine is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid.
chembl: PIVAGABINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pivagabine (INN; brand name Tonerg), also known as N-pivaloyl-γ-aminobutyric acid or N-pivaloyl-GABA, is an antidepressant and anxiolytic drug which was introduced in Italy in 1997 for the treatment of depressive and maladaptive syndromes. But it was discontinued in Italy (according to Martindale). Originally believed to function as a prodrug to GABA, pivagabine is now believed to act somehow via modulation of corticotropin-releasing factor (CRF).
Compound: Demexiptiline
SMILES: O(N=c1c2c(ccc3c1cccc3)cccc2)CCNC
InChIKey: SEDQWOMFMIJKCU-UHFFFAOYSA-N
Synonyms: Demexiptiline, 24701-51-7, Demexiptilina, Demexiptilinum, EYX738UZ5P, DTXSID40179441, 5H-dibenxo(a,d)cyclohepten-5-one O-(2-(methylamino)ethyl)oxime, RefChem:131781, DTXCID70101932, methyl((2-(((tricyclo(9.4.0.03,?)pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene)amino)oxy)ethyl))amine, Demexiptiline [INN], N-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine, 5H-Dibenzo(a,d)cyclohepten-5-one O-(2-(methylamino)ethyl)oxime, UNII-EYX738UZ5P, Demexiptilinum [INN-Latin], Demexiptilina [INN-Spanish], 5H-Dibenzo[a,d]cyclohepten-5-one, O-[2-(methylamino)ethyl]oxime, DEMEXIPTILINE [MI], SCHEMBL49733, DEMEXIPTILINE [WHO-DD], orb1739860, CHEMBL2107576, SCHEMBL29406162, CHEBI:135152, SEDQWOMFMIJKCU-UHFFFAOYSA-N, DB08998, NS00001361, Q5255311, 2-{[(5H-Dibenzo[a,d][7]annulen-5-ylidene)amino]oxy}-N-methylethan-1-amine
Theoretical properties:
molecular_formula: C18H18N2O
molecular_weight: 278.3 g/mol
exact_mass: 278.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 33.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 232-233
Descriptions:
pubchem: Demexiptiline is a benzenoid aromatic compound.
chembl: DEMEXIPTILINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Demexiptiline (brand names Deparon, Tinoran) is a tricyclic antidepressant (TCA) used in France for the treatment of depression. It acts primarily as a norepinephrine reuptake inhibitor similarly to desipramine.
Compound: Metapramine
SMILES: N1(c2c(cccc2)C(NC)Cc3c1cccc3)C
InChIKey: YXVZOBVWVRFPTE-UHFFFAOYSA-N
Synonyms: Metapramine, 21730-16-5, Metapramina, Metapraminum, 303954M7YF, 10,11-Dihydro-5-methyl-10-(methylamino)-5H-dibenz(b,f)azepine, DTXSID60865011, 19560-RP, RefChem:156796, DTXCID70813467, 15-methyl-10-methylamino-10,11-dihydrodibenzo(b,f)-azepine, Metapramine [INN], N,11-dimethyl-5,6-dihydrobenzo[b][1]benzazepin-5-amine, Metapraminum [Latin], Metapramina [Spanish], Metapraminum [INN-Latin], Metapramina [INN-Spanish], 10,11-Dihydro-N,5-dimethyl-5H-dibenz[b,f]azepin-10-amine; 5H-Dibenz[b,f]azepine, 10,11-dihydro-5-methyl-10-(methylamino)- (8CI); 10,11-Dihydro-N,5-dimethyl-5H-dibenz[b,f]azepin-10-amine; 5-Methyl-10-methylamino-10,11-dihydrodibenzo[b,f]azepine; Metapramine; RP 19560, 19560 RP, METAPRAMINE [MI], SCHEMBL49125, METAPRAMINE [WHO-DD], orb1689686, CHEMBL2106919, SCHEMBL29626847, UNII-303954M7YF, CHEBI:134971, 10,11-Dihydro-5-methyl-10-(methylamino)-5H-dibenz(b,f)azepin, DA-75434, HY-107031, CS-0027176, NS00009747, Q15409392, N,5-dimethyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-amine
Theoretical properties:
molecular_formula: C16H18N2
molecular_weight: 238.33 g/mol
exact_mass: 238.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 15.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Metapramine is a dibenzooxazepine.
chembl: METAPRAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Metapramine (brand names Prodastene, Timaxel) is a tricyclic antidepressant (TCA) developed by Rhone Poulenc that was introduced for the treatment of depression in France in 1984. In addition to its efficacy against affective disorders, it also has analgesic properties, and may be useful in the treatment of pain.
Metapramine has desipramine-like effects, acting as a norepinephrine reuptake inhibitor without affecting the reuptake of serotonin or dopamine. It has also been shown to act as a low-affinity NMDA receptor antagonist. Metapramine's direct effects on serotonin, histamine, and muscarinic acetylcholine receptors have not been assayed, but uniquely among most TCAs, it has anecdotally been reported to lack anticholinergic effects.
Compound: Noxiptiline
SMILES: O(N=C1c2c(cccc2)CCc3c1cccc3)CCN(C)C
InChIKey: GPTURHKXTUDRPC-UHFFFAOYSA-N
Synonyms: Noxiptiline, Noxiptilin, 3362-45-6, Noxiptyline, Noxiptilina, Noxiptilinum, Dibenzoxin, BAY 1521, DF7D3NY7EL, BAY-1521, DTXSID10187311, noxyptyline, Bayer-1521, RefChem:166886, DTXCID20109802, N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino)oxyethanamine, Noxiptylin, 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one O-[2-dimethylamino)ethyl]oxime, UNII-DF7D3NY7EL, Noxiptilinum [INN-Latin], Noxiptilina [INN-Spanish], Noxiptiline [INN:BAN:DCF], 10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-one O-(2-dimethylamino)ethyl)oxime, Noxiptiline Free Base, NOXIPTILIN [MI], NOXIPTILINE [INN], SCHEMBL49824, NOXIPTILINE [WHO-DD], orb2815368, CHEMBL1697689, SCHEMBL29358436, CHEBI:135232, GPTURHKXTUDRPC-UHFFFAOYSA-N, AKOS005065839, 10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-on-O-(2-(dimethylamino)ethyl)oxim, NS00008097, Q7067311, 10,11-DIHYDRO-5H-DIBENZO(A,D)CYCLOHEPTEN-5-ONE O-((2-DIMETHYLAMINO)ETHYL)OXIME, 10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-one O-(2-(dimethylamino)ethyl)oxime, 2-{[(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)amino]oxy}-N,N-dimethylethan-1-amine, dimethyl({2-[({tricyclo[9.4.0.0?,?]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}amino)oxy]ethyl})amine
Theoretical properties:
molecular_formula: C19H22N2O
molecular_weight: 294.4 g/mol
exact_mass: 294.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 24.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Noxiptiline is an organic tricyclic compound.
chembl: NOXIPTILINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Noxiptiline (brand names Agedal, Elronon, Nogedal), also known as noxiptyline and dibenzoxine, is a tricyclic antidepressant (TCA) that was introduced in Europe in the 1970s for the treatment of depression. It has imipramine-like effects, acting as a serotonin and norepinephrine reuptake inhibitor, among other properties. Of the TCAs, noxiptiline has been described as one of the most effective, rivaling amitriptyline in clinical efficacy.
Compound: INTRIPTYLINE
SMILES: N(CC#CC=C1c2c(C=Cc3c1cccc3)cccc2)(C)C
InChIKey: OKCODFSHDQKCQN-UHFFFAOYSA-N
Synonyms: INTRIPTYLINE, 27466-27-9, Intriptyline [INN], UNII-GU9MLT8VE0, GU9MLT8VE0, AY-22124 FREE BASE, N,N-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)but-2-yn-1-amine, 2-Butyn-1-amine,4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, Intriptilina, 2-Butyn-1-amine, 4-(5-H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl, CHEMBL2110677, SCHEMBL29387904, DTXSID20181885, 4-(5h-dibenzo[a,d][7]annulen-5-ylidene)-n,n-dimethylbut-2-yn-1-amine, Q6058746, 4-(5H-DIBENZO(A,D)CYCLOHEPTEN-5-YLIDENE)-N,N-DIMETHYL-2-BUTYNYLAMINE, Intriptyline;4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-2-butyn-1-amine;Intriptyline [inn];Unii-gu9mlt8ve0
Theoretical properties:
molecular_formula: C21H19N
molecular_weight: 285.4 g/mol
exact_mass: 285.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: INTRIPTYLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Intriptyline is a tricyclic antidepressant (TCA) that was never marketed.