JAZL/ChemGist-CHON huggingface dataset:
Compound: 59122-55-3
SMILES: O1[C@@H](OCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: PYIDGJJWBIBVIA-UYTYNIKBSA-N
Synonyms: 59122-55-3, Dodecyl glucoside, Dodecyl beta-D-glucopyranoside, Dodecyl glucopyranoside, DTXSID40891954, RefChem:135497, DTXCID301035930, 261-614-4, Dodecyl b-D-glucopyranoside, n-DODECYL-beta-D-GLUCOPYRANOSIDE, dodecyl |A-d-glucopyranoside, MFCD00063298, Dodecyl-beta-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol, C18H36O6, (2R,3R,4S,5S,6R)-2-(dodecyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol, Dodecyl-BATE-D-glucopyranoside, Dodecylb-D-glucopyranoside, Dodecyl-|A-D-glucopyranoside, .beta.-D-Glucopyranoside, dodecyl, XKJ, EINECS 261-614-4, dodecyl-beta-d-glucoside, SCHEMBL60522, n-Dodecyl-?-D-Glucopyranoside, orb2276886, CHEMBL4068837, 1-dodecyl beta-D-glucopyranoside, n-Dodecyl-I(2)-D-glucopyranoside, n-Dodecyl- beta -D-glucopyranoside, (2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, AKOS015919432, DD06359, HY-W142692, DODECYL .BETA.-D-GLUCOPYRANOSIDE, AS-60935, CS-0204726, D5938, NS00088690, C16041, n-Dodecyl beta-D-glucopyranoside, >=98% (GC), Q2614811, Dodecyl fA-D-Glucopyranoside [for Biochemical Research]
Theoretical properties:
molecular_formula: C18H36O6
molecular_weight: 348.5 g/mol
exact_mass: 348.25118886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 13
heavy_atom_count: 24
topological_polar_surface_area: 99.4 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.
wikipedia: Lauryl glucoside is a surfactant used in cosmetics and laundry detergents.  It is a glycoside produced from glucose and lauryl alcohol.
Compound: 60443-17-6
SMILES: O=c1[nH]c2c(O)ccc(c2cc1)C(O)C(NC(C)C)CC
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Synonyms: 60443-17-6, NSC308904, Procaterol (INN), Meptin (TN), NSC 308904, NSC-308904, Spectrum2_001550, Spectrum3_001770, 2(1H)-Quinolinone, 8-hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-, 8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone, SCHEMBL4632, BSPBio_003239, SPBio_001400, CHEMBL160519, GTPL3464, SCHEMBL29445557, CHEBI:91585, KBio3_002739, DTXSID50860939, 5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinoline-2,8-diol, XCA33233, BDBM50493310, STK632659, AKOS005564627, AKOS015961460, (R*,S*)-(-)-8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone, NCGC00018291-02, NCGC00024381-02, AC-13705, DB-055628, DB-229702, NS00096927, D08424, L023776, BRD-A22684332-003-02-3, BRD-A22684332-003-03-1, Q27088451, 5-(1-hydroxy-2-isopropylaminobutyl)-8-hydroxycarbostyril, 8-Hydroxy-5-{1-hydroxy-2-[(propan-2-yl)amino]butyl}quinolin-2(1H)-one
Theoretical properties:
molecular_formula: C16H22N2O3
molecular_weight: 290.36 g/mol
exact_mass: 290.16304257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 81.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one is a member of quinolines.
chembl: PROCATEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Matteson () is a village in Cook County, Illinois, United States. The population was 19,073 at the 2020 census. It is a suburb of Chicago.
Matteson is located in Chicago's Southland area. The village is home to multiple warehouse facilities, a large commercial corridor, and housed the now-demolished Lincoln Mall. There are currently plans to redevelop the mall property into a mixed-use complex. The village is served by two stations on the Metra Electric District's main line; Matteson station and 211th Street station.
Compound: tert-BUTYL ISOCYANIDE
SMILES: [N+](#[C-])C(C)(C)C
InChIKey: FAGLEPBREOXSAC-UHFFFAOYSA-N
Synonyms: tert-BUTYL ISOCYANIDE, 7188-38-7, 2-Isocyano-2-methylpropane, tert-Butylisonitrile, t-Butylisonitrile, Propane, 2-isocyano-2-methyl-, t-Butyl isocyanide, TBIN, 2-Methyl-2-isocyanopropane, 1,1-dimethylethyl isocyanide, 22S4Z857K3, NSC-141687, DTXSID60222145, tert-Bu-NC, RefChem:188204, DTXCID60144636, 230-553-5, tert-butylisocyanide, t-butylisocyanide, 2-Isocyano-2-Methyl-Propane, MFCD00000002, 2-Methylpropyl isocyanide, EINECS 230-553-5, NSC 141687, t-butyl isonitrile, 1,1-Dimethylethyl Isocyanide; 1-tert-Butylisonitrile; 2-Isocyano-2-methylpropane; t-Butylisocyanide; t-Butylisonitrile; tert-Butylisonitrile, tert.butyl-isonitril, tert-butyl isonitrile, tert.-butylisonitrile, Propane, 2-isocyano-2-methyl- (VAN), tert.-butyl-isonitrile, 2-Isocyano-2-methylpropan, SCHEMBL243245, UNII-22S4Z857K3, WLN: NCX1&1&1, CHEBI:235305, NSC141687, Propane, 2-isocyano-2-methyl- (VA, AKOS007930582, AKOS032950018, GS-0311, SB40464, DB-008701, EN300-300704, I11390, InChI=1/C5H9N/c1-5(2,3)6-4/h1-3H, Q3266872
Theoretical properties:
molecular_formula: C5H9N
molecular_weight: 83.13 g/mol
exact_mass: 83.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 4.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tert-butylisonitrile is an isocyanide.
wikipedia: tert-Butyl isocyanide is an organic compound with the formula Me3CNC (Me = methyl, CH3).  It is an isocyanide, commonly called isonitrile or carbylamine, as defined by the functional group C≡N-R.  tert-Butyl isocyanide, like most alkyl isocyanides, is a reactive colorless liquid with an extremely unpleasant odor.  It forms stable complexes with transition metals and can insert into metal-carbon bonds. 
tert-Butyl isocyanide is prepared by a Hofmann carbylamine reaction.  In this conversion, a dichloromethane solution of tert-butylamine is treated with chloroform and aqueous sodium hydroxide in the presence of catalytic amount of the phase transfer catalyst benzyltriethylammonium chloride. 

Me3CNH2  +  CHCl3  +  3 NaOH   →   Me3CNC  +  3 NaCl  +  3 H2O
tert-Butyl isocyanide is isomeric with pivalonitrile, also known as tert-butyl cyanide. The difference, as with all carbylamine analogs of nitriles, is that the bond joining the CN functional group to the parent molecule is made on the nitrogen, not the carbon.
Compound: FAPQAUKC04
SMILES: Oc1c(ccc(c1)C(CCCCCC)(C)C)[C@@H]2C[C@H](O)CCC2
InChIKey: ZWWRREXSUJTKNN-FUHWJXTLSA-N
Synonyms: FAPQAUKC04, CP-47947, CP-47,947, Phenol, 5-(1,1-dimethylheptyl)-2-((1R,3S)-3-hydroxycyclohexyl)-, rel-, RefChem:1082251, (A+-)-CP-47497, 114753-51-4, CP-47497, UNII-9V4RAM3XWR, 9V4RAM3XWR, 2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol, (-)-CP-47947, J388.085K, CHEMBL163701, CP-4497, (C7)-Cp 47,497, (C7)-CP-47497, 2-((1R,3S)-3-Hydroxycyclohexyl)- 5-(2-methyloctan-2-yl)phenol, Phenol, 5-(1,1-dimethylheptyl)-2-[(1S,3R)-3-hydroxycyclohexyl]-, 2-((1S,3R)-3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)phenol, SCHEMBL11166256, SCHEMBL29387465, DTXSID901017837, BDBM50323910, PDSP2_000189, CCG-208719, CCG-208726, CP-47497 (1mg/ml in Acetonitrile), CP-47497 (1 mg/ml in Acetonitrile), CC175190, DB-219053, (-)CP-47,497, (+/-)-CP-47497, CP-47,497, (-)-, CP-47497, (-)-, 5-(1,1-Dimethyl-heptyl)-2-(3-hydroxy-cyclohexyl)-phenol, 5-(1,1-Dimethylheptyl)-2-[(1s,3r)-3-hydroxycyclohexyl]-phenol, (1r,3s)-3-[2-hydroxy-4-(1,1-dimethylheptyl)-phenyl]-cyclohexan-1-ol, Phenol, 5-(1,1-dimethylheptyl)-2-[(1S,3R)-3-hydroxycyclohexyl]-; Phenol, 5-(1,1-dimethylheptyl)-2-(3-hydroxycyclohexyl)-, (1S-cis)-; (-)-CP 47,947; 2-[(1S,3R)-3-Hydroxycyclohexyl]-5-(1,1-dimethylheptyl)phenol
Theoretical properties:
molecular_formula: C21H34O2
molecular_weight: 318.5 g/mol
exact_mass: 318.255880323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: CP 47,497 or (C7)-CP 47,497 is a cannabinoid receptor agonist drug, developed by Pfizer in the 1980s. It has analgesic effects and is used in scientific research. It is a potent CB1 agonist with a Kd of 2.1 nM.
Compound: 70434-82-1
SMILES: Oc1c(ccc(c1)C(CCCCCC)(C)C)[C@H]2C[C@@H](O)CCC2
InChIKey: ZWWRREXSUJTKNN-AEFFLSMTSA-N
Synonyms: 70434-82-1, CP 47497, cis-3-(2-Hydroxy-4-(1,1-dimethylheptylphenyl)-cyclohexan-1-ol), CP 47,497, CP-47,497, RefChem:579329, Phenol, 5-(1,1-dimethylheptyl)-2-(3-hydroxycyclohexyl)-, cis-, 2-[(1r,3s)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol, rel-5-(1,1-Dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol, (+)-CP 47,497, 3-(2-hydroxy-4-(1,1-dimethylheptylphenyl)cyclohexan-1-ol), CP47,497, HSDB 8001, ZWWRREXSUJTKNN-AEFFLSMTSA-N, DTXSID401009968, 3-(4-(1,1-Dimethylheptyl)-2-hydroxyphenyl)cyclohexanol, CP47497, UNII-FAPQAUKC04, 5-(1,1-dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol, (+-)-CP 47497, DEA No.7297, SCHEMBL11166255, SCHEMBL29459730, CHEBI:191114, DTXSID201017793, AKOS027324391, CCG-208720, FC20582, CP 47947, DB-309226, NS00010432, (+/-)-CP 47497, (cis)-3-[4-(1,1-dimethylheptyl)-2-hydroxyphenyl]cyclohexanol, cis-3-[4-(1,1-dimethylheptyl) 2-hydroxyphenyl]cyclohexanol, cis-3-[4-(1,1-dimethylheptyl)-2-hydroxyphenyl]cyclohexanol, Phenol, 5-(1,1-dimethylheptyl)-2-[(1r,3s)-3-hydroxycyclohexyl]-
Theoretical properties:
molecular_formula: C21H34O2
molecular_weight: 318.5 g/mol
exact_mass: 318.255880323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
odor: Odorless
Descriptions:
pubchem: Phenol, 5-(1,1-dimethylheptyl)-2-[(1r,3s)-3-hydroxycyclohexyl]- is a ring assembly and an alkylbenzene.
wikipedia: CP 47,497 or (C7)-CP 47,497 is a cannabinoid receptor agonist drug, developed by Pfizer in the 1980s. It has analgesic effects and is used in scientific research. It is a potent CB1 agonist with a Kd of 2.1 nM.
Compound: Meconic acid
SMILES: O=C1C(OC(C(=O)O)=CC1=O)=C(O)O
InChIKey: SELRUPTWVICDPZ-UHFFFAOYSA-N
Synonyms: Meconic acid, 497-59-6, Poppy acid, 3-Hydroxy-4-oxopyran-2,6-dicarboxylic acid, 3-HYDROXY-4-OXO-4H-PYRAN-2,6-DICARBOXYLIC ACID, NSC-805, DTXSID2060096, V502I79516, RefChem:156212, DTXCID3040722, 207-848-2, CHEMBL109516, NSC805, 3-hydroxy-4-oxo-pyran-2,6-dicarboxylic acid, oxychelidonic acid, 3-Hydroxy-4-oxo-1,4-pyran-2,6-dicarboxylic acid, Mekonsaure, C7H4O7, Opium acid, NSC 805, UNII-V502I79516, Meconic acid (6CI); 3-Hydroxy-4-oxo-1,4-pyran-2,6-dicarboxylic acid; NSC 805; Poppy acid, 4H-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-; Meconic Acid, EINECS 207-848-2, MECONIC ACID [MI], SCHEMBL546968, SCHEMBL600257, 4H-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-, orb1989988, CHEBI:166570, 4H-Pyran-2, 3-hydroxy-4-oxo-, BDBM50147502, AKOS030554055, FM160058, 3-hydroxy-4-pyrone-2,6-dicarboxylic acid, DB-083476, NS00031960, C20209, AP-163/40806890, h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-, Q421116
Theoretical properties:
molecular_formula: C7H4O7
molecular_weight: 200.10 g/mol
exact_mass: 199.99570246 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 270 °C
solubility: 8.4 mg/mL at 25 °C
Descriptions:
pubchem: Poppy acid is a pyranone.
wikipedia: Meconic acid, also known as acidum meconicum and poppy acid, is a chemical substance found in certain plants of the poppy family, Papaveraceae, such as Papaver somniferum (opium poppy) and Papaver bracteatum. Meconic acid constitutes about 5% of opium and can be used as an analytical marker for the presence of opium. Meconic acid has erroneously been described as a mild narcotic, but it has little or no physiological activity, and is not used medicinally. Meconic acid forms salts with alkaloids and metals. These salts as well as meconic acid esters are called meconates. Meconic acid was first isolated by Friedrich Sertürner in 1805.
Compound: Adipic dihydrazide
SMILES: O=C(NN)CCCCC(=O)NN
InChIKey: IBVAQQYNSHJXBV-UHFFFAOYSA-N
Synonyms: Adipic dihydrazide, 1071-93-8, Adipic acid dihydrazide, Hexanedioic acid, dihydrazide, adipic hydrazide, VK98I9YW5M, AJICURE ADH, QUALIMER ADH, NSC-3378, ULTRALINK HYDRAZIDE, NSC-29542, NSC3378, BK 1000Z, BT 1000Z, NSC29542, T 2210, RefChem:553051, 213-999-5, Adipohydrazide, Hexanedihydrazide, Adipodihydrazide, Adipic acid, dihydrazide, Adipoyldihydrazine, adipoyl dihydrazide, MFCD00007614, DTXSID0044361, Adipyl hydrazide, Hexanedioic acid, 1,6-dihydrazide, WLN: ZMV4VMZ, butane-1,4-dicarbohydrazide, Hexanedioic acid dihydrazide, Adip dihydr, Adipoyl hydrazide, adipic dihydrazone, Hexanedihydrazide #, NSC 3378, EINECS 213-999-5, NSC 29542, Adipic acid dihyrazide, Hexanedioic dihydrazide, AI3-22640, UNII-VK98I9YW5M, EC 213-999-5, SCHEMBL49856, orb3025946, orb3029105, CHEMBL3185968, DTXCID8024361, 1,4-Butanedicarboxylic dihydrazide, ALBB-011767, STR02658, Tox21_301067, BBL022965, SBB038773, STK709135, AKOS000267183, FA36749, NCGC00248276-01, NCGC00257525-01, CAS-1071-93-8, DB-022418, A0170, Adipic acid dihydrazide, >=98% (titration), CS-0010116, NS00003709, ST45027596, EN300-03706, D72486, Adipic acid dihydrazide, purum, >=97.0% (NT), F018159, Q4682936, Z56812730, F1943-0024, InChI=1/C6H14N4O2/c7-9-5(11)3-1-2-4-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12
Theoretical properties:
molecular_formula: C6H14N4O2
molecular_weight: 174.20 g/mol
exact_mass: 174.11167570 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Adipic acid dihydrazide (ADH) is a chemical used for cross-linking water-based emulsions. It can also be used as a hardener for certain epoxy resins. ADH is a symmetrical molecule with a C4 backbone, and the reactive group is C=ONHNH2. Dihydrazides are made by the reaction of an organic acid with hydrazine. Other dihydrazides with different backbones are also common, including isophthalic dihydrazide (IDH) and sebacic dihydrazide (SDH).
Compound: 2C-YN
SMILES: O(c1c(C#C)cc(OC)c(c1)CCN)C
InChIKey: MLJHHYIJBZVUEA-UHFFFAOYSA-N
Synonyms: 2C-YN, 2,5-Dimethoxy-4-ethynylphenethylamine, 752982-24-4, 4-Ethynyl-2,5-dimethoxy-benzeneethanamine, UNII-5L67256F94, Benzeneethanamine, 4-ethynyl-2,5-dimethoxy-, 5L67256F94, 2-(4-ethynyl-2,5-dimethoxyphenyl)ethan-1-amine, SCHEMBL27229035, SCHEMBL30182916, DTXSID00476741, Q4633058
Theoretical properties:
molecular_formula: C12H15NO2
molecular_weight: 205.25 g/mol
exact_mass: 205.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 44.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2C-YN is an analog of phenethylamine that can be synthesized from 2C-I.  Very little data exists about the pharmacological properties, metabolism, and toxicity of 2C-YN, although Daniel Trachsel lists it as having a dosage of around 50mg and a duration of around 2 hours, with relatively mild psychedelic effects.
Compound: RefChem:907380
SMILES: O1c2c(cc(CC(N)C)cc2OC1)C
InChIKey: OLENSVFSNAULML-UHFFFAOYSA-N
Synonyms: RefChem:907380, 1-(4-Methyl-1,3-benzodioxol-6-yl)-2-aminopropane, 5-Methyl-MDA, 749191-14-8, 3-Methyl-4,5-methylenedioxyamphetamine, 5-Me-MDA, 10R3PP3FVM, UNII-10R3PP3FVM, 5-Methyl-3,4-methylenedioxyamphetamine, 1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-amine, CHEMBL6330, 5-METHYL TENAMFETAMINE, SCHEMBL12099308, SCHEMBL30686845, DTXSID101024547, BDBM50063546, AKOS027330819, Q4639629, 1-Methyl-2-(7-methyl-benzo[1,3]dioxol-5-yl)-ethylamine, 1,3-BENZODIOXOLE-5-ETHANAMINE, .ALPHA.,7-DIMETHYL-
Theoretical properties:
molecular_formula: C11H15NO2
molecular_weight: 193.24 g/mol
exact_mass: 193.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 44.5 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: onternabez
SMILES: O(c1c(c(OC)cc(c1)C(CCCCCC)(C)C)[C@H]2C=C([C@H]3C([C@@H]2C3)(C)C)CO)C
InChIKey: CFMRIVODIXTERW-FDFHNCONSA-N
Synonyms: onternabez, CHEMBL497392, LS-193061, GTPL746, BDBM50265621, ((1R,4S,5R)-4-(2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol, (1R,4S,5R)-4-(2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol, [(1R,2S,5R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol
Theoretical properties:
molecular_formula: C27H42O3
molecular_weight: 414.6 g/mol
exact_mass: 414.31339520 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 10
heavy_atom_count: 30
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A carbobicyclic compound that is bicyclo[3.1.1]hept-2-ene which is substituted by a hydroxymethyl group at position 2, a 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl group at position 4, and two methyl groups at position 6 (the 1<i>S</i>,4<i>S</i>,5<i>S</i> stereoisomer). A highly selective and effective cannabinoid type-2 agonist and the enantiomer of HU-433.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Onternabez (also known as HU-308, HU308, PPP-003, and ARDS-003) is a synthetic cannabinoid that acts as a potent cannabinoid agonist. It is highly selective for the cannabinoid-2 receptor (CB2 receptor) subtype, with a selectivity more than 5,000 times greater for the CB2 receptor than the CB1 receptor. The synthesis and characterization of onternabez took place in the laboratory of Raphael Mechoulam at the Hebrew University of Jerusalem (the HU in HU-308) in the late 1990s. The pinene dimethoxy-DMH-CBD derivative onternabez was identified as a potent peripheral CB2-selective agonist in in vitro and animal studies in 1990 and 1999.
SMILES: O1c2c(c(O)cc(c2)C34CC5CC(C3)CC(C4)C5)C6CC(C)=CCC6C1(C)C
InChIKey: RPBMPWGKZFLMFN-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C26H34O2
molecular_weight: 378.5 g/mol
exact_mass: 378.255880323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 28
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Pelargonidin
SMILES: [o+]1c(c(O)cc2c1cc(O)cc2O)-c3ccc(O)cc3
InChIKey: XVFMGWDSJLBXDZ-UHFFFAOYSA-O
Synonyms: Pelargonidin, 7690-51-9, 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol, CHEBI:25863, DTXSID40861793, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, Pelargonidine, RefChem:928714, DTXCID10810672, Pelargonidol, 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, CHEMBL591036, 3,4',5,7-Tetrahydroxyflavylium, SCHEMBL20592, CHEMBL1197905, SCHEMBL29808795, XVFMGWDSJLBXDZ-UHFFFAOYSA-O, 3,4',5,7-tetrahydroxy-Flavylium, BDBM50121994, BDBM50326998, LMPK12010003, NCGC00592246-01, NS00004445, C05904, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium, Q2522451, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium
Theoretical properties:
molecular_formula: C15H11O5+
molecular_weight: 271.24 g/mol
exact_mass: 271.06064845 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 81.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: > 350 °C
Descriptions:
pubchem: Pelargonidin is an anthocyanidin cation that is flavylium substituted by a hydroxy groups at positions 3, 5, 7 and 4'. It has a role as a plant metabolite. It is a conjugate acid of a pelargonidin(1-).
chebi: An anthocyanidin cation that is flavylium substituted by a hydroxy groups at positions 3, 5, 7 and 4'.
chembl: PELARGONIDIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pelargonidin is an anthocyanidin, a type of plant pigment producing a characteristic orange color used in food and industrial dyes.
Compound: fenspiride
SMILES: O1C(O)=NCC12CCN(CCc3ccccc3)CC2
InChIKey: FVNFBBAOMBJTST-UHFFFAOYSA-N
Synonyms: fenspiride, 5053-06-5, Eurespal, Fenspirida, Viarespan, Fenspiridum, S983QC7HKM, Pneumorel, DTXSID4023048, 1-Oxa-3,8-diazaspiro(4,5)decan-2-one, 8-(2-phenylethyl)-, RefChem:140208, 3612-S, DTXCID703048, R03BX01, R03DX03, 1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-phenylethyl)-, 225-751-3, Decaspiride, Respiride, 8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one, 8-Phenethyl-1-oxa-3,8-diaza-spiro[4.5]decan-2-one, Fenspiride [INN], 8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one, MFCD00867054, Fenspiride (INN), Fenspiridum [INN-Latin], Fenspirida [INN-Spanish], 8-PHENETHYL-1-OXA-3,8-DIAZASPIRO(4.5)DECAN-2-ONE, Eurespal (TN), EINECS 225-751-3, BRN 0533332, Spectrum_001260, FENSPIRIDE [MI], Prestwick0_000213, Prestwick1_000213, Prestwick2_000213, Prestwick3_000213, Spectrum2_001396, Spectrum3_001435, Spectrum4_000415, Spectrum5_001345, Lopac-F-6145, UNII-S983QC7HKM, FENSPIRIDE [WHO-DD], Lopac0_000496, SCHEMBL21016, BSPBio_000225, BSPBio_003170, KBioGR_000710, KBioSS_001740, DivK1c_000526, SPBio_001412, SPBio_002146, BPBio1_000249, CHEMBL576127, orb1689605, SCHEMBL27362014, CHEBI:94558, HY-A0027A, KBio1_000526, KBio2_001740, KBio2_004308, KBio2_006876, KBio3_002390, NINDS_000526, EBC-12700, AKOS013605285, CCG-204587, DB08979, SB37403, SDCCGSBI-0050480.P004, CAS-1151830, IDI1_000526, NCGC00015438-01, NCGC00015438-02, NCGC00015438-03, NCGC00015438-04, NCGC00015438-13, NCGC00016988-01, NCGC00162172-01, AC-25697, SBI-0050480.P003, AB00053591, CS-0013596, NS00006547, D07949, AB00053591_10, AB00053591_11, EN300-2010427, Q518027, BRD-K26739552-003-05-5, BRD-K26739552-003-14-7, BRD-K26739552-003-15-4, Z1266873958
Theoretical properties:
molecular_formula: C15H20N2O2
molecular_weight: 260.33 g/mol
exact_mass: 260.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 232-233
Descriptions:
pubchem: 8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is an azaspiro compound.
chembl: FENSPIRIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Fenspiride (INN, brand names Eurespal, Pneumorel and others) is an oxazolidinone spiro compound used as a drug in the treatment of certain respiratory diseases. The pharmacotherapeutic classification is antitussives. In Russia it was approved for the treatment of acute and chronic inflammatory diseases of ENT organs (ear, nose, throat) and the respiratory tract (like rhinopharyngitis, laryngitis, tracheobronchitis, otitis and sinusitis), as well as for maintenance treatment of asthma. Russia, Romania, France and other European countries withdrew fenspiride-based drugs from the market due to the risk of QT prolongation and torsades de pointes. Fenspiride is known to have activity as an alpha-1 blocker, H1 antagonist, it also inhibits PDE3, PDE4, PDE5 with -logIC50 values of 3.44, 4.16, 3.8 respectively.