JAZL/ChemGist-CHON huggingface dataset:
Compound: 1,3-Dimethylpentylamine
SMILES: NC(CC(CC)C)C
InChIKey: YAHRDLICUYEDAU-UHFFFAOYSA-N
Synonyms: 1,3-Dimethylpentylamine, 105-41-9, Methylhexaneamine, 1,3-Dimethylamylamine, Forthane, 2-Amino-4-methylhexane, 4-Methyl-2-hexanamine, Forthan, 4-Methyl-2-hexylamine, Dimethylamylamine, Geranamine, floradrene, 1,3-DMAA, X49C572YQO, NSC-1106, DTXSID60861715, RefChem:818621, DTXCID00810601, 203-296-1, 4-methylhexan-2-amine, Methylhexanamine, 2-Hexanamine, 4-methyl-, NSC 1106, PENTYLAMINE, 1,3-DIMETHYL-, MFCD00025613, AI3-16556, EINECS 203-296-1, DMAA [Dietary Supplement], BRN 1731697, UNII-X49C572YQO, 1,3-DIMETHYLPENTANAMINE, HSDB 8164, Pentylamine,3-dimethyl-, 1,3-dimethyl-pentylamine, hexane, 2-amino-4-methyl-, 4-04-00-00747 (Beilstein Handbook Reference), METHYLHEXANEAMINE [MI], SCHEMBL243596, SCHEMBL7093108, SCHEMBL9215337, WLN: ZY & 1Y2, NSC1106, CHEBI:134754, METHYLHEXANEAMINE [WHO-DD], AC-369, AKOS011598451, FD22389, 1,3-Dimethylamylamine, analytical standard, DB-040620, NS00015404, EN300-92161, D88161, Methylhexanamine hydrochloride, >=98% (HPLC), Q2594649, 1,3-Dimethylamylamine 100 microg/mL in Acetonitrile
Theoretical properties:
molecular_formula: C7H17N
molecular_weight: 115.22 g/mol
exact_mass: 115.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: Amine odor
boiling_point: 132.5 °C
density: 0.7655 g/cu cm at 20 °C
solubility: Slightly soluble in water; very soluble in ethanol, ether, chloroform and dilute acid
Descriptions:
pubchem: Methylhexaneamine is an alkylamine.
wikipedia: Methylhexanamine (also known as methylhexamine, 1,3-dimethylamylamine, 1,3-DMAA, dimethylamylamine, and DMAA; trade names Forthane and Geranamine) is an indirect sympathomimetic drug invented and developed by Eli Lilly and Company and marketed as an inhaled nasal decongestant from 1948 until it was voluntarily withdrawn from the market in the 1980s.
Since 2006 methylhexanamine has been sold extensively under many names as a stimulant or energy-boosting dietary supplement under the claim that it is similar to certain compounds found in geraniums, but its safety has been questioned as a number of adverse events and at least five deaths have been associated with methylhexanamine-containing supplements. It is banned by many sports authorities and governmental agencies.  Despite multiple warning letters from the FDA, as of 2019, the stimulant remains available in sports and weight loss supplements in the US.
Compound: Pemirolast
SMILES: O=c1n2c(ncc1-c3nn[nH]n3)c(ccc2)C
InChIKey: HIANJWSAHKJQTH-UHFFFAOYSA-N
Synonyms: Pemirolast, 69372-19-6, Pemirolastum, Pemirox, Permirolast, 2C09NV773M, 9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one, DTXSID1048338, BMY-26517, 4H-Pyrido(1,2-a)pyrimidin-4-one, 9-methyl-3-(1H-tetrazol-5-yl)-, 9-methyl-3-(1H-tetrazol-5-yl)-4H-pyrido(1,2-a)pyrimidin-4-one, 9-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)-4H-pyrido(1,2-a)pyrimidin-4-one, RefChem:859193, DTXCID6028313, Pemirolast [INN], Pemirolastum [INN-Latin], 9-methyl-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one, Pemirolast (INN), 9-Methyl-3-(2H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one, Pemiroplast Potassium, Pemirox (TN), HSDB 7291, UNII-2C09NV773M, 4H-Pyrido[1,2-a]pyrimidin-4-one,9-methyl-3-(2H-tetrazol-5-yl)-, PEMIROLAST [MI], PEMIROLAST [HSDB], PEMIROLAST [VANDF], PERMIROLAST [VANDF], PEMIROLAST [WHO-DD], SCHEMBL29036, SCHEMBL29037, BIDD:GT0717, GTPL7329, orb1689724, CHEMBL1201198, CHEBI:134936, HIANJWSAHKJQTH-UHFFFAOYSA-N, BDBM50323686, EBC-26249, DB00885, SB18791, DB-055262, HY-137863, CS-0142437, NS00070006, D07476, EN300-37158601, L000978, Q7162004, BRD-K31731454-237-02-5, BRD-K31731454-237-03-3, 9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido-[1,2-a]-pyrimidin-4-one, 9-Methyl-3-(1 H-tetrazol-5-yl)-4H-pyrido-[1,2-a]-pyrimidin-4-one
Theoretical properties:
molecular_formula: C10H8N6O
molecular_weight: 228.21 g/mol
exact_mass: 228.07595890 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 87.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystals from dimethylformamide
color: Crystals from dimethylformamide
melting_point: 310-311 °C (decomposes)
solubility: In water, 1.9X10+4 mg/L at 25 °C /Estimated/
vapor_pressure: 3.3X10-6 mm Hg at 25 °C /Estimated/
Descriptions:
pubchem: Pemirolast is a pyridopyrimidine.
chembl: PEMIROLAST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Pemirolast (INN) is a mast cell stabilizer used as an anti-allergic drug therapy. It is marketed under the tradenames Alegysal and Alamast.
Clinical trials studying treatments for allergic conjunctivitis have found that an ophthalmic solution containing levocabastine with pemirolast potassium may be more effective in alleviating symptoms than levocabastine alone. 
It has also been studied for the treatment of asthma.
Pemirolast has appeared as a possible candidate for SARS-CoV-2 (COVID-19) spike protein disruption and interference. Such results were ascertained by molecular dynamics calculations executed on the Summit supercomputer. By simulating compounds with FDA or similar regulatory approval, the authors found 4 interfacial molecules that could potentially disrupt the SARS-CoV-2 interface with ACE-2 receptors, suggesting that such small molecules could mitigate SARS-CoV-2 infection. The 4 candidate interfacial molecules included pemirolast, isoniazid pyruvate, nitrofurantoin, and eriodictyol.
SMILES: O=C(CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)C
InChIKey: HUCXKZBETONXFO-NJFMWZAGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A terpene ketone in which a (9<i>E</i>,13<i>E</i>)-geranylgernayl group is bonded to one of the α-methyls of acetone (it is a mixture of 5<i>E</i>- and 5<i>Z</i>-geoisomers in a 3:2 ratio).
SMILES: O=C(OC/C=C(/CCC=C(C)C)\C)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
InChIKey: ZPACYDRSPFRDHO-ROBAGEODSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: GEFARNATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: alpha5IA cpd
SMILES: o1nc(-c2nnc3n2nc(OCc4nnn(c4)C)c5ccccc35)cc1C
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Synonyms: alpha5IA cpd, RefChem:911035, 3-(5-methylisoxazol-3-yl)-6-((1-methyl-1,2,3-triazol-4-yl)methyloxy)-1,2,4-triazolo(3,4-a)phthalazine, 215874-86-5, 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine, alpha5IA, a5ia, L-822179, MFCD09832717, alpha 5IA, 1M7NI1A92L, CHEMBL306422, 5-methyl-3-(6-((1-methyl-1H-1,2,3-triazol-4-yl)methoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)isoxazole, L-822,179, alpha-5IA, 1,2,4-Triazolo(3,4-a)phthalazine, 3-(5-methyl-3-isoxazolyl)-6-((1-methyl-1H-1,2,3-triazol-4-yl)methoxy)-, 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-123-triazol-4-yl)methoxy][124]triazolo[34-a]phthalazine, 3-(5-Methylisoxazole-3-yl)-6-((1-methyl-1,2,3-triazol-4-yl)methoxy)-1,2,4-triazolo(3,4-a)phthalazine, C17H14N8O2, 3-(5-Methyl-3-isoxazolyl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy]-1,2,4-triazolo[3,4-a]phthalazine;, 5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole, Alpha5ia (alpha5IA), .ALPHA. 5IA, UNII-1M7NI1A92L, GTPL4095, orb1305487, SCHEMBL1257594, SCHEMBL29550288, DTXSID10175950, alpha5IA, >=98% (HPLC), BDBM50144858, EX-A11111, AKOS015904039, 1-methyl-4-({[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxy}methyl)-1H-1,2,3-triazole, AS-31587, SY008621, DB-066566, HY-116622, CS-0066094, Q8083967, 3-(5-Methyl-1,2-oxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine, 3-(5-Methyl-isoxazol-3-yl)-6-(1-methyl-1H-[1,2,3]triazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine, 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1 pound not2 pound not3-triazol-4-yl)methoxy][1 pound not2 pound not4]triazolo[3 pound not4-a]phthalazine, 5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]isoxazole
Theoretical properties:
molecular_formula: C17H14N8O2
molecular_weight: 362.3 g/mol
exact_mass: 362.12397172 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 109 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.
Compound: Lecozotan
SMILES: O=C(N(c1ncccc1)C[C@H](N2CCN(c3c4OCCOc4ccc3)CC2)C)c5ccc(C#N)cc5
InChIKey: NRPQELCNMADTOZ-OAQYLSRUSA-N
Synonyms: Lecozotan, 48854OTZ5E, 4-CYANO-N-((2R)-2-(4-(2,3-DIHYDRO-1,4-BENZODIOXIN-5-YL)PIPERAZIN-1-YL)PROPYL)-N-(PYRIDIN-2-YL)BENZAMIDE, lecozotanum, 4-Cyano-N-{(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl}-N-(pyridin-2-yl)benzamide, RefChem:152694, 4-Cyano-N-(2R-(4-(2,3-dihydrobenzo(1,4)-dioxin-5-yl)-piperazin-1-yl)-propyl)-N-pyridin-2-yl-benzamide, 434283-16-6, Lecozotan [INN], UNII-48854OTZ5E, CHEMBL372205, 4-Cyano-N-(2R-(4-(2,3-dihydrobenzo(1,4)-dioxin-5-yl)-piperazin-1-yl)-propyl)-N-pyridin-2-yl-benzamide hydrochloride, 4-cyano-N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide, orb2814846, SCHEMBL2881511, DTXSID30870354, NRPQELCNMADTOZ-OAQYLSRUSA-N, BDBM50166903, DB12540, NS00070821, Q27259118, (R)-4-Cyano-N-{2-[4(2,3-Dihydro-Benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-Propyl}-N-Pyridin-2-yl-Benzamide, (R)-4-Cyano-N-{2-[4-(2,3-Di hydro-Benzo[1,4]dioxin-5-yl]piperazin-1-yl]-Propyl}-N-Pyridin-2-yl-Benzamide, (R)-4-Cyano-N-{2-[4-(2,3-Dihydro-Benzo[1,4]dioxin-5-yl)-Piperazin-1-yl]-Propyl}-N-Pyridin-2-yl-Benzamide, (R)-4-Cyano-N-{2-[4-(2,3-Dihydro-Benzo[1,4]dioxin-5-yl)-Piperazin-1yl]-Propyl}-N-Pyridin-2-yl-Benzamide, (R)-4-Cyano-N-{2-[4-(2,3-Dihydro-Benzo[1,4]dioxin-5-yl]piperazin-1-yl]-Propyl}-N-Pyridin-2-yl-Benzamide, 4-Cyano-N-{(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl]propyl}-N-(2-pyridinyl)benzamide, 4-Cyano-N-{(R)-2-[4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-propyl}-N-pyridin-2-yl-benzamide, BENZAMIDE, 4-CYANO-N-((2R)-2-(4-(2,3-DIHYDRO-1,4-BENZODIOXIN-5-YL)-1-PIPERAZINYL)PROPYL)-N-2-PYRIDINYL-
Theoretical properties:
molecular_formula: C28H29N5O3
molecular_weight: 483.6 g/mol
exact_mass: 483.22703980 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 36
topological_polar_surface_area: 81.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LECOZOTAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Lecozotan is an investigational drug by Wyeth tested for improvement of cognitive functions of Alzheimer's disease patients.
As of June 2008, the first Phase III clinical trial has been completed.
Compound: Pyridine-N-oxide
SMILES: [O-][n+]1ccccc1
InChIKey: ILVXOBCQQYKLDS-UHFFFAOYSA-N
Synonyms: Pyridine-N-oxide, 694-59-7, Pyridine 1-oxide, PYRIDINE N-OXIDE, Pyridine oxide, Pyridine, 1-oxide, 91F12JJJ4H, DTXSID3061007, NSC-18250, CHEBI:29136, RefChem:177568, DTXCID9046499, 211-774-6, Pyridine-1-oxide, 1-oxidopyridin-1-ium, pyridin-1-ium-1-olate, MFCD00006194, PY N-oxide, EINECS 211-774-6, NSC 18250, pyridineoxide, UNII-91F12JJJ4H, pyridine-oxide, AI3-60066, ILVXOBCQQYKLDS-UHFFFAOYSA-N, 1-oxido-pyridin-1-ium, Pyridine N-oxide, 95%, SCHEMBL965, SCHEMBL1316, SCHEMBL1703, 1-Oxo-1lambda~5~-pyridine, SCHEMBL260025, SCHEMBL454138, orb3029308, SCHEMBL1488243, SCHEMBL6015012, SCHEMBL7901847, SCHEMBL9698010, PYRIDINE 1-OXIDE [MI], CHEMBL3278446, PDK0335, NSC18250, STR00435, STL283924, AKOS015833456, CS-W001230, SB52274, BP-30184, SY112170, DB-000347, NS00021334, P0557, F20317, EN300-1696783, 10.14272/ILVXOBCQQYKLDS-UHFFFAOYSA-N.1, AC-907/25014058, Q287787, doi:10.14272/ILVXOBCQQYKLDS-UHFFFAOYSA-N.1, F0001-1803
Theoretical properties:
molecular_formula: C5H5NO
molecular_weight: 95.10 g/mol
exact_mass: 95.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 25.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.19 [mmHg]
Descriptions:
pubchem: Pyridine N-oxide is the pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. It has a role as a drug metabolite.
chebi: The pyridine <em>N</em>-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pyridine-N-oxide is the heterocyclic compound with the formula C5H5NO.  This colourless, hygroscopic solid is the product of the oxidation of pyridine. Its synthesis was first reported by Jakob Meisenheimer, who used peroxybenzoic acid as the oxidant. The compound is used infrequently as an oxidizing reagent in organic synthesis.
Compound: 2,4-Dinitrophenylmorphine
SMILES: O=[N+]([O-])c1c(Oc2c3O[C@H]4[C@@H](O)C=C[C@@H]5[C@]64c3c(C[C@H]5N(C)CC6)cc2)ccc(c1)[N+](=O)[O-]
InChIKey: LRGWIFMZKBJNGI-KARMISDFSA-N
Synonyms: 2,4-Dinitrophenylmorphine, 58534-70-6, 9VEU59XV9R, DTXSID90974089, RefChem:1050603, DTXCID201401526, (5alpha,6alpha)-7,8-Didehydro-3-(2,4-dinitrophenoxy)-4,5-epoxy-17-methylmorphinan-6-ol, 2,4-Dinitrophenyl morphine, 2,4-Dinitrophenyl ether of morphine, BRN 0071740, UNII-9VEU59XV9R, Morphinan-6-alpha-ol, 7,8-didehydro-3-(2,4-dinitrophenoxy)-4,5-alpha-epoxy-17-methyl-, 4-27-00-02234 (Beilstein Handbook Reference), SCHEMBL16570950, SCHEMBL29395810, SCHEMBL30620560, 7,8-Didehydro-3-(2,4-dinitrophenoxy)-4,5alpha-epoxy-17-methylmorphinan-6alpha-ol, Morphinan-6-ol, 7,8-didehydro-3-(2,4-dinitrophenoxy)-4,5-epoxy-17-methyl-, (5.alpha.,6.alpha.)-, DB-318223, Q4596782, 3-(2,4-Dinitrophenoxy)-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol, (4R,4aR,7S,7aR,12bS)-9-(2,4-dinitrophenoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol, (5.ALPHA.,6.ALPHA.)-7,8-DIDEHYDRO-3-(2,4-DINITROPHENOXY)-4,5-EPOXY-17-METHYLMORPHINAN-6-OL
Theoretical properties:
molecular_formula: C23H21N3O7
molecular_weight: 451.4 g/mol
exact_mass: 451.13795002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 33
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,4-Dinitrophenylmorphine is an analog of morphine in which a hydroxyl group is substituted with a dinitro phenoxy group.
Compound: GSK189254
SMILES: O=C(NC)c1cnc(Oc2cc3c(CCN(CC3)C4CCC4)cc2)cc1
InChIKey: WROHEWWOCPRMIA-UHFFFAOYSA-N
Synonyms: GSK189254, GSK-189254, GSK-189254 free base, GSK 189254, 6-((3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)oxy)-N-methylpyridine-3-carboxamide, 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)oxy]-N-methylpyridine-3-carboxamide, RefChem:922531, 720690-73-3, GSK189254A, GSK 189254A, 6-((3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy)-N-methyl-3-pyridinecarboxamide, GSK-189254A, MFCD16987635, 6-((3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)oxy)-N-methylnicotinamide, 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-3-carboxamide, 5T4TX6CO53, CHEMBL517140, 6-[(3-cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-N-methylpyridine-3-carboxamide, UNII-5T4TX6CO53, 6-[(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)oxy]-N-methylnicotinamide, WROHEWWOCPRMIA-UHFFFAOYSA-N, 720690-73-3 (free base), GSK-189,254, SCHEMBL169579, orb1296230, SCHEMBL29769888, GTPL10736, DTXSID801005982, GLXC-90303, HMS3748C15, EX-A1905, GSK189254A?, VDB69073, BDBM50247054, EBC-07631, AKOS032944981, CS-6206, AC-36239, DA-73901, HY-14111, MS-25443, SY389281, EN300-36038, E77309, Q5514566, Z281777806, 6-(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yloxy)-N-methyl-nicotinamide, 6-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yloxy)-N-methylnicotinamide, 3-Pyridinecarboxamide, 6-((3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy)-N-methyl-, 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methyl-pyridine-3-carboxamide, 854485-15-7
Theoretical properties:
molecular_formula: C21H25N3O2
molecular_weight: 351.4 g/mol
exact_mass: 351.19467705 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 54.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: GSK189254 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: GSK-189,254 is a potent and selective H3 histamine receptor inverse agonist developed by GlaxoSmithKline. It has subnanomolar affinity for the H3 receptor (Ki = 0.2nM) and selectivity of over 10,000x for H3 over other histamine receptor subtypes. Animal studies have shown it to possess not only stimulant and nootropic effects, but also analgesic action suggesting a role for H3 receptors in pain processing in the spinal cord. GSK-189,254 and several other related drugs are currently being investigated as a treatment for Alzheimer's disease and other forms of dementia, as well as possible use in the treatment of conditions such as narcolepsy, or neuropathic pain which do not respond well to conventional analgesic drugs.
Compound: SCHEMBL3192098
SMILES: O=C1Nc2ccc3c(c2C1)OC(CO3)CNCc4ccccc4
InChIKey: DYJIKHYBKVODAC-UHFFFAOYSA-N
Synonyms: SCHEMBL3192098, DYJIKHYBKVODAC-UHFFFAOYSA-N, DTXSID701142971, 2-((Benzylamino)methyl)-2,3-dihydro-7H-[1,4]dioxino[2,3-e]indol-8(9H)-one, 189683-28-1, L001572, 2-(Benzylamino-methyl)-2,3,8,9-tetrahydro-7H-1,4-dioxino[2,3-e]indol-8-one, 2-[(Benzylamino)methyl]-2,3,7,9-tetrahydro-8H-[1,4]dioxino[2,3-e]indol-8-one, 2-[(Benzylamino)methyl]-2,3,8,9-tetrahydro-7H-1,4-dioxino[2,3-e]indol-8-one
Theoretical properties:
molecular_formula: C18H18N2O3
molecular_weight: 310.3 g/mol
exact_mass: 310.13174244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 59.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O[C@@H]1C/C(/C(=C)CC1)=C\C=C/2\[C@H]3[C@@]([C@@H]([C@@H](CC[C@@H](C(C)C)C)C)CC3)(CCC2)C
InChIKey: DIPPFEXMRDPFBK-QBVKKQECSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: It is present in mushrooms.
Compound: PYRROLIZIDINE
SMILES: N12C(CCC1)CCC2
InChIKey: ADRDEXBBJTUCND-UHFFFAOYSA-N
Synonyms: PYRROLIZIDINE, 643-20-9, Hexahydropyrrolizine, Hexahydro-1H-pyrrolizine, 1H-Pyrrolizine, hexahydro-, 2,3,5,6,7,8-hexahydro-1H-pyrrolizine, 1-Azabicyclo(3.3.0)octane, 1-Azabicyclo[3.3.0]octane, UNII-U81KWZ2JKN, U81KWZ2JKN, HSDB 4300, NSC 90874, NSC-90874, PYRROLIZIDINE [HSDB], CHEBI:64950, DTXSID00214524, NSC-145060, 1HPyrrolizine, hexahydro, RefChem:177930, 1Azabicyclo(3.3.0)octane, DTXCID30137015, 1H-Pyrrolizine, hexahydro-(8CI), 1H-Pyrrolizine, hexahydro-(8CI)(9CI), 613-574-8, ADRDEXBBJTUCND-UHFFFAOYSA-N, hexahydro-pyrrolizine, MFCD22200264, Hexahydro-1H-pyrrolizine #, SCHEMBL35064, SCHEMBL35065, SCHEMBL35282, SCHEMBL10922081, SCHEMBL11034661, SCHEMBL29112097, NSC90874, 1,2,3,4,5,6,7,8-octahydro-pyrrolizine, NS00035667, F330285, Q1078442
Theoretical properties:
molecular_formula: C7H13N
molecular_weight: 111.18 g/mol
exact_mass: 111.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pyrrolizidine is a bicyclic organonitrogen heterocyclic compound comprised of two ortho-fused pyrrolidine rings which share a common nitrogen atom. It is an organic heterobicyclic compound and an organonitrogen heterocyclic compound.
chebi: A bicyclic organonitrogen heterocyclic compound comprised of two <em>ortho</em>-fused pyrrolidine rings which share a common nitrogen atom.
wikipedia: Pyrrolizidine is a heterocyclic organic compound. Formally, it is a saturated derivative of pyrrolizine.
Pyrrolizidine forms the central chemical structure of a variety of alkaloids known collectively as pyrrolizidine alkaloids. It is one of five classes of iminosugars. These are often synthesized from a carbohydrate.
SMILES: O=C(O)CCCCCCCCC/C=C\CCCCCCCC
InChIKey: BITHHVVYSMSWAG-KTKRTIGZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An icosenoic acid having a <i>cis</i>- double bond at position 11.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=c1n2c(-c3c(cc(OC)c(c3)OC)CC2)c\c(\n1CCNC(=O)N)=N/c4c(cc(C)cc4C)C
InChIKey: CSOBIBXVIYAXFM-BYNJWEBRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ENSIFENTRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: MLS002920454
SMILES: O=C1C(C2C(=O)C3(C(C1)C2(CC3)C)C(C(=O)O)C)C
InChIKey: UNPYYTKZOHYHMZ-UHFFFAOYSA-N
Synonyms: MLS002920454, NSC138622, NCGC00181141-01, 2-(1,5-dimethyl-4,7-dioxo-8-tricyclo[4.4.0.02,8]decanyl)propanoic acid, SCHEMBL2547369, CHEMBL1992757, Tox21_112747, NSC138624, NSC-138624, 2-[dimethyl(dioxo)[?]yl]propanoic acid, CAS-510-35-0, SMR001798045, 1, hexahydro-.alpha.,3a,5-trimethyl-6,8-dioxo-, Q7420590, 1,4-Methanoindan-1-acetic acid, hexahydro-.alpha.,3a,5-trimethyl-6,8-dioxo-, 2-(3a,5-dimethyl-6,8-dioxooctahydro-1H-1,4-methanoinden-1-yl)propanoic acid, 1, octahydro-.alpha.,3a,5-trimethyl-6,8-dioxo-, [1R-[1.alpha.,1(S*),3a.beta.,4.alpha.,5.alpha.,7a.beta.]]-, 1,4-Methano-1H-indene-1-acetic acid, octahydro-.alpha.,3a,5-trimethyl-6,8-dioxo-, [1R-[1.alpha.,1(S*),} 3a.beta.,4.alpha.,5.alpha.,7a.beta.]]-, 1,4-Methano-1H-indene-1-acetic acid, octahydro-.alpha.,3a,5-trimethyl-6,8-dioxo-, [1R-[1.alpha.,1(S*),3a.beta.,4.alpha.,5.alpha.,7a.beta.]]-, 34167-05-0
Theoretical properties:
molecular_formula: C15H20O4
molecular_weight: 264.32 g/mol
exact_mass: 264.13615911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 71.4 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.