JAZL/ChemGist-CHON huggingface dataset:
Compound: Litoxetine
SMILES: O(C1CCNCC1)Cc2cc3c(cccc3)cc2
InChIKey: MJJDYOLPMGIWND-UHFFFAOYSA-N
Synonyms: Litoxetine, 86811-09-8, Litoxetina, Litoxetinum, 9980ST005G, 4-[(naphthalen-2-yl)methoxy]piperidine, DTXSID30235828, 4-(2-naphthalenylmethoxy)piperidine, 4-((naphthalen-2-yl)methoxy)piperidine, RefChem:153801, DTXCID60158319, SL-81035, 4-(2-Naphthylmethoxy)piperidine, 4-(naphthalen-2-ylmethoxy)piperidine, Litoxetine [INN], CHEMBL471036, SL 81-0385; SL 810385, Litoxetinum [INN-Latin], Litoxetina [INN-Spanish], UNII-9980ST005G, SCHEMBL119884, orb1741322, SCHEMBL30505553, BDBM50278564, DB15038, EBC-609537, DA-65013, TS-09476, HY-106807, CS-0026588, NS00123467, Q6648700
Theoretical properties:
molecular_formula: C16H19NO
molecular_weight: 241.33 g/mol
exact_mass: 241.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LITOXETINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Litoxetine (developmental code names SL 81-0385, IXA-001) is an antidepressant which was under clinical development for the treatment of depression in the early 1990s but was never marketed. It acts as a potent serotonin reuptake inhibitor (Ki for SERTTooltip serotonin transporter = 7 nM) and modest 5-HT3 receptor antagonist (Ki = 315 nM). It has antiemetic activity, and unlike the selective serotonin reuptake inhibitors (SSRIs), appears to have a negligible incidence of nausea and vomiting. The drug is structurally related to indalpine. Development of litoxetine for depression was apparently ceased in the late 1990s. However, as of March 2017, development of litoxetine has been reinitiated and the drug is now in the phase II stage for the treatment of urinary incontinence.
Compound: VIQUALINE
SMILES: O(c1cc2c(nccc2CCC[C@H]3[C@@H](C=C)CNCC3)cc1)C
InChIKey: XFXANHWIBFMEOY-JKSUJKDBSA-N
Synonyms: VIQUALINE, 72714-74-0, Viqualinum, vicualina, 1Y3A5E2L1J, DTXSID601024516, PK-5078, 1-3-vinyl-4-piperidyl-3-(6-methoxy-4-quinolyl)propane, RefChem:194386, DTXCID401508734, Viqualine [INN], Viqualina, 4-[3-[(3R,4R)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline, Viqualinum [INN-Latin], Viqualina [INN-Spanish], UNII-1Y3A5E2L1J, VIQUALINE [MART.], SCHEMBL141644, CHEMBL2104497, SCHEMBL30134393, XFXANHWIBFMEOY-JKSUJKDBSA-N, FV170156, Q7933523, (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-vinylpiperidine, 6-Methoxy-4-(3-((3R,4R)-3-vinyl-4-piperidyl)propyl)quinoline, 6-METHOXY-4-(3-((3R,4R)-3-VINYL-4-PIPERIDYL)PROPYL)QUINOLINE.
Theoretical properties:
molecular_formula: C20H26N2O
molecular_weight: 310.4 g/mol
exact_mass: 310.204513457 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 34.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: VIQUALINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Viqualine (INN; developmental code PK-5078) is an antidepressant and anxiolytic drug that was never marketed. It acts as a potent and selective serotonin releasing agent (SRA) and serotonin reuptake inhibitor (SRI) similarly to para-chloroamphetamine (PCA). In addition, viqualine displaces diazepam from the GABAA receptor and produces benzodiazepine-like effects, indicating that it is also a positive allosteric modulator of the benzodiazepine site of the GABAA receptor. The drug has mainly been researched as a potential treatment for alcoholism.
Compound: N-Methyl-4-piperidylcyclobutylphenyl glycolate
SMILES: O=C(OC1CCN(C)CC1)C(O)(c2ccccc2)C3CCC3
InChIKey: LOBGXFLATZQVKC-UHFFFAOYSA-N
Synonyms: N-Methyl-4-piperidylcyclobutylphenyl glycolate, 54390-94-2, N-CBG cpd, DTXSID30969510, Benzeneacetic acid, alpha-cyclobutyl-alpha-hydroxy-, 1-methyl-4-piperidinyl ester, 1-Methyl-4-piperidinyl alpha-cyclobutyl-alpha-hydroxybenzeneacetate, RefChem:907684, DTXCID201397062, RF3SNA5PA2, EA-3580, N-Methyl-4-piperidyl cyclobutylphenylglycolate, EA 3580, UNII-RF3SNA5PA2, SCHEMBL7649694, Q5322471, 1-Methylpiperidin-4-yl cyclobutyl(hydroxy)(phenyl)acetate
Theoretical properties:
molecular_formula: C18H25NO3
molecular_weight: 303.4 g/mol
exact_mass: 303.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DTXSID401028493
SMILES: O=C(O[C@@H]1[C@@H]2N([C@H](CC1)CC2)C)[C@](O)(c3ccccc3)C4CCCC4
InChIKey: LZCYWXGWYVKLRQ-JTJHWIPRSA-N
Synonyms: DTXSID401028493, RefChem:1049443, (1R,2S,5S)-8-Methyl-8-azabicyclo(3.2.1)oct-2-yl (2R)-cyclopentyl(hydroxy)phenylacetate, DTXCID101514065, 64471-85-8, L-2-alpha-Tropinyl L-cyclopentylphenylglycolate, CAR-226,086, Benzeneacetic acid, alpha-cyclopentyl-alpha-hydroxy-, 8-methyl-8-azabicyclo(3.2.1)oct-2-ylester, (1R-(1-alpha,2-beta(R*),5-alpha))-, Q5008781
Theoretical properties:
molecular_formula: C21H29NO3
molecular_weight: 343.5 g/mol
exact_mass: 343.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: CAR-226,086 is a potent anticholinergic deliriant drug with a fairly long duration of action, related to the chemical warfare agent 3-quinuclidinyl benzilate (QNB). It was developed under contract to Edgewood Arsenal during the 1960s as part of the US military chemical weapons program, during research to improve upon the properties of earlier agents such as QNB.
CAR-226,086 was relatively poorly researched compared to other compounds in the series, but notably was found to have the highest central to peripheral effects ratio out of all compounds tested, even higher than that of other CNS-selective agents such as EA-3443.
Compound: EA-3834
SMILES: O=C(OC1CCN(C)CC1)C(O)(c2ccccc2)C(C)C
InChIKey: IFXNWEDGILPSBA-UHFFFAOYSA-N
Synonyms: EA-3834, T4DW85YV8K, UNII-T4DW85YV8K, 75321-25-4, 1-Methyl-4-piperidinyl alpha-hydroxy-alpha-(1-methylethyl)benzeneacetate, Benzeneacetic acid, alpha-hydroxy-alpha-(1-methylethyl)-, 1-methyl-4-piperidinyl ester, N-Methyl-4-piperidyl isopropylphenylglycolate, NIOSH/CY1633400, DTXSID101028494, EA 3834, CY16334000, Q5322473, 1-Methyl-4-piperidinyl 2-hydroxy-3-methyl-2-phenylbutanoate, 1-METHYL-4-PIPERIDINYL .ALPHA.-HYDROXY-.ALPHA.-(1-METHYLETHYL)BENZENEACETATE, Benzeneacetic acid, alpha-hydroxy-alpha-isopropyl-, 1-methyl-4-piperidinyl ester, BENZENEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-(1-METHYLETHYL)-, 1-METHYL-4-PIPERIDINYL ESTER
Theoretical properties:
molecular_formula: C17H25NO3
molecular_weight: 291.4 g/mol
exact_mass: 291.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: EA-3834 is a potent anticholinergic deliriant drug with a fairly long duration of action, related to the chemical warfare agent 3-quinuclidinyl benzilate (QNB). It was developed under contract to Edgewood Arsenal during the 1960s as part of the US military chemical weapons program, during research to improve upon the properties of earlier agents such as QNB.
EA-3834 has a potency and central to peripheral effects ratio only slightly less than that of related compounds such as EA-3443, and is faster acting and shorter lasting, although not as much as other compounds such as 302196.
EA-3834 appears to cause renal problems, among them, microhematuria.
Compound: Moroxydine
SMILES: O1CCN(C(N=C(N)N)=N)CC1
InChIKey: KJHOZAZQWVKILO-UHFFFAOYSA-N
Synonyms: Moroxydine, 3731-59-7, Moroxydinum, ABOB, Bimolin, Virumin, Moroxidina, Virugon, Wirumin, 4-Morpholinecarboximidoylguanidine, SKF 8898-A, 1-(Morpholinocarboxyimidoyl)guanidin, SKF 8898A, O611591WAH, N-(diaminomethylidene)morpholine-4-carboximidamide, SKF-8898-A, 4-morpholinocarboximidoylguanidine, N-amidino-4-morpholinecarboxamidine, RefChem:159744, DTXCID4027991, J05AX01, 223-093-1, DTXSID3048526, SKF-8898A, N-carbamimidoylmorpholine-4-carboximidamide, Moroxydine (INN), N-(morpholine-4-carboximidoyl)guanidine, MOROXYDINE [INN], amino(iminomorpholin-4-ylmethyl)carboxamidine, 4-Morpholinecarboximidamide, N-(aminoiminomethyl)-, hydrochloride, Moroxydinum [INN-Latin], Moroxidina [INN-Spanish], Moroxydine [INN:BAN:DCF], NCGC00016623-01, EINECS 223-093-1, CAS-3160-91-6, n-(aminoiminomethyl)-4-morpholinecarboximidamide, UNII-O611591WAH, MOROXYDINE [MI], Prestwick0_000084, Prestwick1_000084, Prestwick2_000084, Prestwick3_000084, MOROXYDINE [MART.], MOROXYDINE [WHO-DD], N-(diaminomethylidene)-4-morpholinecarboximidamide, BSPBio_000008, 4-Morpholinecarboximidamide, N-(aminoiminomethyl)-, SCHEMBL246710, SPBio_001947, BPBio1_000010, SCHEMBL2945594, SCHEMBL19038555, CHEBI:94665, ALBB-009415, TNP00098, BBL022753, EBC-44029, MFCD00460678, SBB003847, STK501253, AKOS001727990, DB13597, NCGC00016623-02, NCGC00016623-03, NCGC00016623-06, NCGC00016623-07, AC-12034, ST056342, SBI-0207053.P001, NS00009215, N-(diaminomethylene)morpholine-4-carboxamidine, D07250, EN300-215759, G78192, Q781304, BRD-K57291914-003-05-2, BRD-K57291914-003-09-4, BRD-K57291914-003-10-2
Theoretical properties:
molecular_formula: C6H13N5O
molecular_weight: 171.20 g/mol
exact_mass: 171.11201006 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-(diaminomethylidene)-4-morpholinecarboximidamide is a member of biguanides.
chembl: MOROXYDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Moroxydine is an antiviral drug that was originally developed in the 1950s as an influenza treatment. It has potential applications against a number of RNA and DNA viruses. Structurally moroxydine is a heterocyclic biguanidine.
It was reported in March 2014 that three kindergartens in two provinces of China had been found to be secretly dosing their students with moroxydine hydrochloride to try to prevent them from becoming ill. The kindergartens are paid only for the days that pupils attend and wanted to ensure that they maximised their earnings. In 2019, the Food and Drug Administration discovered the presence of moroxydine in a male enhancement product that was already found to contain undeclared sildenafil.
Compound: Acetoxolone
SMILES: O=C1C=C2[C@](CC[C@@]3([C@H]2C[C@](C(=O)O)(C)CC3)C)(C)[C@]4([C@H]1[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC4)C)C
InChIKey: FTQDJVZNPJRVPG-XWEVEMRCSA-N
Synonyms: Acetoxolone, Acetylglycyrrhetinic acid, Glycyrrhetinyl acetate, Acetylglycyrrhetic acid, Glycyrrhetic acid acetate, 6277-14-1, Glycyrrhetinic acid acetate, Uralenic acid, acetate, NSC-35349, 3-Acetyl-18-beta-glycyrrhetinic acid, CWW961Q19K, DGS 0110A, DGS-0110A, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, (3-beta,20-beta)-3-(Acetyloxy)-11-oxo-olean-12-en-29-oic acid, DTXSID801031583, NSC35349, RefChem:109022, DTXCID601516604, 228-475-1, CHEMBL207413, (3beta,20beta)-3-Acetoxy-11-oxoolean-12-en-29-oic acid, EINECS 228-475-1, NSC 35349, UNII-CWW961Q19K, ACETOXOLONE [MI], ACETOXOLONE [WHO-DD], SCHEMBL135617, CHEBI:81306, FTQDJVZNPJRVPG-XWEVEMRCSA-N, BDBM50188385, AKOS016036176, Olean-12-en-29-oic acid, 3-(acetyloxy)-11-oxo-, (3-beta,20-beta)-, DB13640, 3-O-ACETYL-18.BETA.-GLYCYRRHETIC ACID, C17734, Q4673282, Olean-12-en-30-oic acid, 3-.beta.-hydroxy-11-oxo-, acetate, Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-, acetate, 3.BETA.-HYDROXY-11-OXOOLEAN-12-EN-30-OIC ACID ACETATE, (3.BETA.,20.BETA.)-3-(ACETYLOXY)-11-OXOOLEAN-12-EN-29-OIC ACID, (3beta,18beta,20beta)-3-(Acetyloxy)-11-oxo-olean-12-en-29-oic acid, OLEAN-12-EN-29-OIC ACID, 3-(ACETYLOXY)-11-OXO-, (3.BETA.,20.BETA.)-, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-acetoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid, 10-acetyloxy-2,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Theoretical properties:
molecular_formula: C32H48O5
molecular_weight: 512.7 g/mol
exact_mass: 512.35017463 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 37
topological_polar_surface_area: 80.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Acetoxolone is a triterpenoid.
chembl: ACETOXOLONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Acetoxolone (also known as acetylglycyrrhetic acid, acetylglycyrrhetinic acid, glycyrrhetinyl acetate and glycyrrhetic acid acetate) is a drug used for peptic ulcer and gastroesophageal reflux disease.  It is an acetyl derivative of glycyrrhetinic acid. It is found in Echinopora lamellosa.
Compound: Pitofenone
SMILES: O=C(OC)c1c(C(=O)c2ccc(OCCN3CCCCC3)cc2)cccc1
InChIKey: NZHMAQSCHUSSSJ-UHFFFAOYSA-N
Synonyms: Pitofenone, 54063-52-4, Pitofenona, Pitofenonum, M09N8K7YJY, DTXSID6048381, pitophenon, RefChem:174609, DTXCID2028355, methyl 2-(4-(2-piperid-1-ylethoxy)benzoyl) benzoate, PITOFENONE HCL, methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate, Pitofenone [INN:DCF], NCGC00164586-01, Pitofenonum [INN-Latin], Pitofenona [INN-Spanish], UNII-M09N8K7YJY, Methyl o-(p-(2-piperidinoethoxy)benzoyl)benzoate, PITOFENONE [INN], Benzoic acid, 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]-, methyl ester, Pitofenone-d4 (deuterated), PITOFENONE [WHO-DD], orb1740349, SCHEMBL2111794, CHEMBL2104821, methyl 2-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}benzoate, CHEBI:135547, GLXC-21233, MFCD00865232, STL484040, AKOS025149152, CS-0026788, NS00100969, G78300, Q7199015, methyl 2-[4-[2-(1-piperidyl)ethoxy]benzoyl]benzoate, methyl 2-({4-[2-(piperidin-1-yl)ethoxy]phenyl}carbonyl)benzoate
Theoretical properties:
molecular_formula: C22H25NO4
molecular_weight: 367.4 g/mol
exact_mass: 367.17835828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 27
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pitofenone is a member of benzophenones.
chembl: PITOFENONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pitofenone is an antispasmodic.  
Pitofenone is typically used in combination with fenpiverinium bromide, and metamizole sodium. Previously produced as Baralgin by Sanofi Aventis, the drug is currently sold in Eastern Europe under various trade names, including Spasmalgon (Actavis, Bulgaria), Revalgin (Shreya, India), Spasgan (Wockhardt, India), Bral (Micro Labs, India), and others. It relieves pain and spasms of smooth muscles.
SMILES: O[C@@H]1C(/C(=C/C=C\2/[C@H]3[C@@]([C@@H]([C@@H](CCCC(C)C)C)CC3)(CCC2)C)/C[C@H](C1)O)=C
InChIKey: OFHCOWSQAMBJIW-AOSUDXALSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of D<small><sub>3</sub></small> vitamins that is calciol in which the hydrogen at the 1α position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Cibenzoline
SMILES: N1=C(NCC1)C2C(c3ccccc3)(c4ccccc4)C2
InChIKey: IPOBOOXFSRWSHL-UHFFFAOYSA-N
Synonyms: Cibenzoline, 53267-01-9, Cifenline, 2-(2,2-diphenylcyclopropyl)-4,5-dihydro-1H-imidazole, Cibenzolinum, Cibenzolina, Ro 22-7796, 2-(2,2-diphenylcyclopropyl)-2-imidazoline, Z7489237QT, DTXSID9022819, RO-22-7796, RefChem:126085, DTXCID702819, C01BG07, 258-453-7, Cifenline [USAN], Cibenzoline [INN], MFCD00864706, CHEMBL87045, Cibenzoline (INN), Cifenline (USAN), Cifenline; Ro 22-7796; UP 33-901, 2-(2,2-Diphenyl-cyclopropyl)-4,5-dihydro-1H-imidazole, 1H-Imidazole, 2-(2,2-diphenylcyclopropyl)-4,5-dihydro-, Cibenzolinum [INN-Latin], Cibenzolina [INN-Spanish], NCGC00162222-01, EINECS 258-453-7, Ro 227796, UP 33901, UNII-Z7489237QT, (+-)-2-(2,2-Diphenylcyclopropyl)-2-imidazoline, Cibenzoline (Standard), CIFENLINE [MI], CIBENZOLINE [MART.], CIBENZOLINE [WHO-DD], SCHEMBL122806, orb1689594, CHEBI:135083, IPOBOOXFSRWSHL-UHFFFAOYSA-N, 1H-Imidazole, 2-(2,2-diphenylcyclopropyl)-4,5-dihydro-, (+-)-, BDBM50151856, EX-A11069, AKOS016013956, DB13358, HY-106577R, SDCCGSBI-0633743.P001, NCGC00162222-02, NCGC00162222-03, NCGC00162222-04, MS-23702, DB-052284, HY-106577, 2-(2,2-diphenyl-cyclopropyl)-2-imidazoline, CS-0026092, NS00032698, D03492, Q867171, BRD-A20742938-036-01-1, (+/-)-2-(2,2-DIPHENYLCYCLOPROPYL)-2-IMIDAZOLINE, 1H-IMIDAZOLE, 2-(2,2-DIPHENYLCYCLOPROPYL)-4,5-DIHYDRO-, (+/-)-
Theoretical properties:
molecular_formula: C18H18N2
molecular_weight: 262.3 g/mol
exact_mass: 262.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 24.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cibenzoline is a diarylmethane.
chembl: CIFENLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cibenzoline (or cifenline) is a Class Ia antiarrhythmic. 
Pituxate & Ecipramidil are other gem-diphenyl cyclopropanyl drugs.
Compound: Trolnitrate
SMILES: O=[N+](OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])[O-]
InChIKey: HWKQNAWCHQMZHK-UHFFFAOYSA-N
Synonyms: Trolnitrate, Trolnitrato, 7077-34-1, Trolnitratum, DTXSID7023722, B9M85U075P, DTXCID103722, 2,2',2''-Nitrilotrisethanol, trinitrate (ester), RefChem:900660, nitranolum (for the phosphate), C01DA09, 2-(bis(2-(nitrooxy)ethyl)amino)ethyl nitrate, Ethanol, 2,2',2''-nitrilotris-, 1,1',1''-trinitrate, 230-376-3, triethanolamine trinitrate, Trolnitrate [INN], 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate, NCGC00182985-01, trolnitrat, Trolnitratum [INN-Latin], Trolnitrato [INN-Spanish], 2,2',2''-Nitrilotriethylnitrat, Triethanolaminotrisalpetersaeureester, EINECS 230-376-3, 2,2',2''-Nitrilotriethanol trinitrate, UNII-B9M85U075P, C6H12N4O9, HWKQNAWCHQMZHK-UHFFFAOYSA-N, TROLNITRATE [WHO-DD], SCHEMBL362506, CHEMBL2111164, CHEBI:135172, Tox21_113331, nitrilotriethane-2,1-diyl trinitrate, DB13719, Nitrilotri(ethane-2,1-diyl) trinitrate, CAS-7077-34-1, NS00006038, Bentonite powder (Montmorillonite) pH 7.0 - 10.5, Q7845303, 2,2',2''-NITRILOTRISETHANOL TRINITRATE (ESTER)
Theoretical properties:
molecular_formula: C6H12N4O9
molecular_weight: 284.18 g/mol
exact_mass: 284.06042797 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 9
heavy_atom_count: 19
topological_polar_surface_area: 168 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Trolnitrate is a nitrate ester.
chembl: TROLNITRATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Trolnitrate (triethanolamine trinitrate, commonly used in the form of biphosphate salt also known as metamine) is an organic nitrate with vasodilator activity that is used to prevent or ameliorate attacks of angina pectoris. Trolnitrate dilates the coronary vessels because of its basic action as a smooth muscle depressant, just as do nitroglycerin and other organic nitrates.
Compound: Propatyl nitrate
SMILES: O=[N+](OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CC)[O-]
InChIKey: YZZCJYJBCUJISI-UHFFFAOYSA-N
Synonyms: Propatyl nitrate, Propatylnitrate, 2921-92-8, Etrynit, ETTN, Propatilnitrato, Win 9317, Propatylnitratum, ETT-N, AJT2YN495R, Win-9317, DTXSID40183467, 1,1,1-tris(hydroxymethyl)propane nitrate, RefChem:176396, C01DA07, DTXCID50105958, 1-(nitrooxy)-2,2-bis((nitrooxy)methyl)butane, 220-866-5, 2,2-bis(nitrooxymethyl)butyl nitrate, PROPYLIDYNETRIMETHYL TRINITRATE, Propatyl nitrate [USAN], Propatylnitrate [INN], 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol trinitrate, Propatylnitrate (INN), Propatyl nitrate (USAN), 1,3-Propanediol, 2-ethyl-2-((nitrooxy)methyl)-, dinitrate (ester), Gina; Ginapect;Vasangor; Vassangor; WIN 9317, UNII-AJT2YN495R, Propatylnitrat, Propatylnitratum [INN-Latin], Propatilnitrato [INN-Spanish], EINECS 220-866-5, Etrynit (TN), PROPATYL NITRATE [MI], SCHEMBL214199, CHEMBL488280, PROPATYLNITRATE [MART.], PROPATYLNITRATE [WHO-DD], CHEBI:135104, YZZCJYJBCUJISI-UHFFFAOYSA-N, DB13255, 2,2-Bis[(nitrooxy)methyl]butyl nitrate, NS00028657, D05627, Q7250097, BRD-K56276053-001-01-8
Theoretical properties:
molecular_formula: C6H11N3O9
molecular_weight: 269.17 g/mol
exact_mass: 269.04952894 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 7
heavy_atom_count: 18
topological_polar_surface_area: 165 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Propatylnitrate is a nitrate ester.
chembl: PROPATYL NITRATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Propatylnitrate (propatyl nitrate) is a nitrovasodilator that is used as a medication against angina pectoris.
Compound: Tiracizine
SMILES: O=C(OCC)Nc1cc2N(c3c(cccc3)CCc2cc1)C(=O)CN(C)C
InChIKey: KJAMZCVTJDTESW-UHFFFAOYSA-N
Synonyms: Tiracizine, 83275-56-3, Tiracizina, Tiracizinum, 9UUO2T61K7, DTXSID5048714, DTXCID2028640, Ethyl N-[5-[2-(dimethylamino)acetyl]-10,11-dihydro-5H-dibenz[b,f]azepin-3-yl]carbamate, AWD-19-166, Ethyl N-(5-(2-(dimethylamino)acetyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)carbamate, Carbamic acid, (5-((dimethylamino)acetyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester, monohydrochloride, RefChem:898224, C01EB11, GS-105, 3-carbethoxyamino-5-dimethylaminoacetyl-2,2'-iminodibenzyl HCl, ethyl N-(2-(2-(dimethylamino)acetyl)-2-azatricyclo(9.4.0.0^(3,8))pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl)carbamate, Tiracizine [INN], Tiracizine (INN), ethyl N-[11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate, NCGC00160473-01, ethyl [5-(N,N-dimethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]carbamate, Tiracizinum [INN-Latin], Tiracizina [INN-Spanish], UNII-9UUO2T61K7, TIRACIZINE [WHO-DD], CBDivE_007672, CBDivE_008726, SCHEMBL1816873, CHEMBL1625260, CHEBI:135549, KJAMZCVTJDTESW-UHFFFAOYSA-N, Tox21_113120, BDBM50146373, STK525182, AKOS000549162, DB13635, CAS-83275-56-3, NS00003759, D07164, AB00876300-06, Q6586877, BRD-K75250001-001-01-3, 3-Carbethoxyamino-5-dimethylaminoacetyl-10,11(5H)-dihydrodibenz[b,f]azepine, Ethyl 5-(N,N-dimethylglycyl)-10,11-dihydro-5H-dibenz(b,f)azepine-3-carbamate, Ethyl 5-[(dimethylamino)acetyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-3-ylcarbamate #, ETHYL N-{5-[2-(DIMETHYLAMINO)ACETYL]-10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-3-YL}CARBAMATE
Theoretical properties:
molecular_formula: C21H25N3O3
molecular_weight: 367.4 g/mol
exact_mass: 367.18959167 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 61.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tiracizine is a dibenzooxazepine.
chembl: TIRACIZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tiracizine is an antiarrhythmic agent.