JAZL/ChemGist-CHON huggingface dataset:
Compound: Octahydroxyanthraquinone
SMILES: O=C1c2c(O)c(O)c(O)c(c2C(=O)c3c1c(O)c(O)c(O)c3O)O
InChIKey: KOWBNNJAGJIIJW-UHFFFAOYSA-N
Synonyms: Octahydroxyanthraquinone, 62VN682KQG, 1,2,3,4,5,6,7,8-Octahydroxy-9,10-anthracenedione, 9,10-Anthracenedione, 1,2,3,4,5,6,7,8-octahydroxy-, DTXSID40431697, RefChem:167765, DTXCID70382527, 169132-62-1, UNII-62VN682KQG, 1,2,3,4,5,6,7,8-octahydroxyanthracene-9,10-dione, CHEMBL293801, SCHEMBL1560273, Q7076742
Theoretical properties:
molecular_formula: C14H8O10
molecular_weight: 336.21 g/mol
exact_mass: 336.01174645 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 196 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: Octahydroxyanthraquinone is an organic compound with formula C14H8O10, formally derived from anthraquinone by replacement of 8 hydrogen atoms by hydroxyl groups. 
The compound was obtained in 1911 by Georg von Georgievics and can be obtained through oxidation of rufigallol (1,2,3,5,6,7-hexahydroxyanthraquinone) with boric acid and mercuric oxide in sulfuric acid at 250 °C (482 °F).  
Esters of octahydroxyanthraquinone, where all eight hydroxyls are replaced by straight-chain 1-alkanecarboxylate groups H3C-(CH2)n-COO-, with n between 6 and 14, are liquid crystals and have been studied for possible LCD applications.
Octahydroxyanthraquinone is active against the malaria parasite, but rufigallol (1,2,3,5,6,7-hexahydroxyanthraquinone) is 22 times more potent.
Compound: DTXSID20431231
SMILES: O=C1C(O)=C(O)C(=O)c2c1c(O)c(O)c(O)c2O
InChIKey: RUQPQFLYDCXMGX-UHFFFAOYSA-N
Synonyms: DTXSID20431231, 476-37-9, RefChem:932038, DTXCID101514546, 5DJZ444YV5, Hexahydroxy-1,4-naphthalenedione, Spinochrome E, Hexahydroxy-2,3-naphthalenedione, 2,3,5,6,7,8-hexahydroxy-1,4-naphthoquinone, 2,3,5,6,7,8-Hexahydroxynaphthalene-1,4-dione, Q5748802
Theoretical properties:
molecular_formula: C10H6O8
molecular_weight: 254.15 g/mol
exact_mass: 254.00626715 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 156 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Spinochrome E (also called 2,3,5,6,7,8-hexahydroxy-1,4-naphthalenedione or hexahydroxynaphthoquinone)  is a polyhydroxylated 1,4-naphthoquinone pigment found in sea urchin shell ("test"), spine, gonads, coelomic fluid, and eggs, of sea urchin commonly known as spinochromes. These natural phenolic compounds are quinones with potential pharmacological properties. The several hydroxyl groups are appropriate for free-radical scavenging, which diminishes ROS and prevents redox imbalance. Mechanisms are described such as scavenging of reactive oxygen species (ROS), interaction with lipid peroxide radicals, chelation of metal ions, inhibition of lipid peroxidation and regulation of the cell redox potential. 
The chemical formula of spinochrome E, C10H6O8, indicates that it has one extra hydroxyl group relative to echinochrome A and it is formally derived from naphthoquinone (1,4-naphtalenedione) through replacement of all six hydrogen atoms by hydroxyl (OH) groups. The numerical prefixes "2,3,5,6,7,8" are superfluous, since there is no other hexahydroxy derivative of 1,4-naphthoquinone.
Spinochrome from sea urchins, in oriental culture, are known for putative health benefits. The sea urchin appears in the "Materia medica" of the Ming Dynasty author by Li Zhongli in 1647 and the benefits cited are for the heart, bones, blood and also it counteracts impotence. Today it is known the benefits for the health of these compounds.
The compound can be produced by condensation of 3,4,5,6-tetramethoxyphthalaldehyde with glyoxal.
Compound: 2-METHYL-2-PENTANOL
SMILES: OC(CCC)(C)C
InChIKey: WFRBDWRZVBPBDO-UHFFFAOYSA-N
Synonyms: 2-METHYL-2-PENTANOL, 2-Methylpentan-2-ol, 590-36-3, 2-Pentanol, 2-methyl-, 2-Hydroxy-2-methylpentane, 1,1-Dimethylbutanol, 1,1-dimethyl-1-butanol, 2-Methyl-2-hydroxypentane, UNII-HU2SO831KP, HU2SO831KP, Methyl-2 pentanol-2, Dimethyl propyl carbinol, NSC 8686, NSC-8686, EINECS 209-681-0, UN2560, 4-METHYL-4-PENTANOL, DTXSID4060440, 2-METHYL-2-AMYL ALCOHOL, 4-HYDROXY-4-METHYLPENTANE, UN 2560, 2Metil2pentanol, 2Methylpentan2ol, Methyl2pentanol2, 2Pentanol, 2methyl, 2Hydroxy2methylpentane, RefChem:88358, 2Metil2pentanol (Spanish DOT), Methyl2pentanol2 (French DOT), DTXCID7042514, 209-681-0, InChI=1/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H, WFRBDWRZVBPBDO-UHFFFAOYSA-N, MFCD00004485, DIMETHYLPROPYLCARBINOL, 2-methyl-pentan-2-ol, SCHEMBL12496, SCHEMBL24497, SCHEMBL51362, SCHEMBL125055, SCHEMBL271139, SCHEMBL310856, 2-Methyl-2-pentanol, 99%, 2-Methylpentan-2-ol [UN2560]  [Flammable liquid], CHEMBL450417, SCHEMBL2294954, SCHEMBL5612913, SCHEMBL9021575, SCHEMBL9021603, SCHEMBL9268693, SCHEMBL10181570, SCHEMBL15512260, NSC8686, AKOS009156538, EBC-627282, DB-360270, M1178, NS00021232, EN300-61549, D91458, F356177, Q3278296, Z449374450
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 8.6 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Methyl-2-pentanol (IUPAC name: 2-methylpentan-2-ol) is an organic chemical compound. It can be added to a gas chromatograph to help distinguish between branched compounds, especially alcohols. Its presence in urine can be used to test for exposure to 2-methylpentane. As with many other short-chain alcohols, 2-methyl-2-pentanol can produce intoxication and sedative effects similar to those of ethanol, though it is more irritating to mucous membranes and generally more toxic to the body.
Compound: 3-METHYL-2-PENTANOL
SMILES: OC(C(CC)C)C
InChIKey: ZXNBBWHRUSXUFZ-UHFFFAOYSA-N
Synonyms: 3-METHYL-2-PENTANOL, 3-Methylpentan-2-ol, 565-60-6, 3-Methyl-4-pentanol, 2-hydroxy-3-methylpentane, EINECS 209-281-6, NSC 92741, CHEBI:77520, ZXNBBWHRUSXUFZ-UHFFFAOYSA-, DTXSID80862204, RefChem:504301, 2-Pentanol, 3-methyl-(8CI), DTXCID50811002, 2-Pentanol, 3-methyl-(8CI)(9CI), 209-281-6, InChI=1/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3, 2-Pentanol, 3-methyl-, Threo-3-methylpentan-2-ol, 3-Methyl-pentan-2-ol, MFCD00004528, 1502-93-8, NSC92741, sec-Butyl methyl carbinol, SCHEMBL26335, SCHEMBL26336, SCHEMBL269014, SCHEMBL271052, 3-Methyl-2-pentanol, 99%, SCHEMBL3152622, SCHEMBL3937234, SCHEMBL9021605, SCHEMBL9022254, SCHEMBL9231633, SCHEMBL9269983, SCHEMBL29017099, NSC-92741, AKOS009156539, SY051609, CS-0234266, M0850, NS00042796, D91394, EN300-140258, Q3278289
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-methyl-2-pentanol is a secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has a role as a biomarker, a plant metabolite and a human xenobiotic metabolite.
chebi: A secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group.
wikipedia: 3-Methyl-2-pentanol (IUPAC name: 3-methylpentan-2-ol) is an organic chemical compound. It has been identified as a component of hops. Its presence in urine can be used to test for exposure to 3-methylpentane.
Compound: 2-METHYL-3-PENTANOL
SMILES: OC(C(C)C)CC
InChIKey: ISTJMQSHILQAEC-UHFFFAOYSA-N
Synonyms: 2-METHYL-3-PENTANOL, 2-Methylpentan-3-ol, 3-Pentanol, 2-methyl-, Propanol, 1-isopropyl-, BRN 1718952, EINECS 209-286-3, ISTJMQSHILQAEC-UHFFFAOYSA-, DTXSID70870616, 4-01-00-01716 (Beilstein Handbook Reference), Ethyl isopropyl carbinol, 2Methylpentan3ol, 3Pentanol, 2methyl, Propanol, 1isopropyl, RefChem:476145, DTXCID20818321, 209-286-3, InChI=1/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3, 565-67-3, 2-Methyl-pentan-3-ol, MFCD00004567, PVA5FLE5K2, 2-Methyl-3-pentanol, (+/-)-, 4-Methyl-3-pentanol, UNII-PVA5FLE5K2, DL-4-Methylpentan-3-ol, SCHEMBL22658, SCHEMBL85852, SCHEMBL269278, SCHEMBL271143, SCHEMBL1665028, SCHEMBL3770223, SCHEMBL7090384, SCHEMBL7856650, SCHEMBL9021443, SCHEMBL9262374, (+/-)-2-Methyl-3-pentanol, SCHEMBL15843959, SCHEMBL28310742, SCHEMBL28310814, 2-Methyl-3-pentanol, >=99%, AKOS009159110, (+/-)-4-METHYL-3-PENTANOL, 1-ETHYL-2-METHYLPROPYL ALCOHOL, AS-87444, NS00042358, EN300-140250, H55361, F240664, Q3278285, Z445987082
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 5.38 [mmHg]
Descriptions:
wikipedia: 2-Methyl-3-pentanol (IUPAC name: 2-methylpentan-3-ol) is an organic chemical compound. It is a secondary alcohol that is used as a fuel.
Compound: 3-METHYL-3-PENTANOL
SMILES: OC(CC)(CC)C
InChIKey: FRDAATYAJDYRNW-UHFFFAOYSA-N
Synonyms: 3-METHYL-3-PENTANOL, 77-74-7, 3-Methylpentan-3-ol, 3-Pentanol, 3-methyl-, Methyldiethylcarbinol, Methyldiaethylcarbinol, Methyldiaethylcarbinol [German], 3-Methyl-pentanol-(3), 2-ethyl-2-butanol, 3-Methyl-pentanol-(3) [German], EINECS 201-053-4, SR4551FEKB, NSC 75837, BRN 1731456, NSC-75837, DTXSID0021755, 3-HYDROXY-3-METHYLPENTANE, 3-METHYL-3-PENTYL ALCOHOL, 4-01-00-01723 (Beilstein Handbook Reference), 1-ETHYL-1-METHYL-1-PROPANOL, Diethyl methyl carbinol, 3Methylpentan3ol, 3Methylpentanol(3), 3Pentanol, 3methyl, RefChem:503779, DTXCID001755, 201-053-4, 3-methyl-pentan-3-ol, MFCD00004483, Diethylmethylcarbinol, Methyl-3 pentanol-3, UNII-SR4551FEKB, SCHEMBL23930, SCHEMBL23931, SCHEMBL127346, SCHEMBL270380, 3-Methyl-3-pentanol, 99%, CHEMBL506184, SCHEMBL2745680, SCHEMBL9021333, SCHEMBL9021879, SCHEMBL10697949, FRDAATYAJDYRNW-UHFFFAOYSA-, NSC75837, LMFA05000537, SBB060948, 3-Methyl-3-pentanol, >=98%, FG, AKOS009158982, EBC-627124, BS-22307, FM159432, DB-003415, M0387, NS00022781, ST51047039, EN300-75688, F16452, Q3278336, Z449374480, InChI=1/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 5.56 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Methyl-3-pentanol (IUPAC name: 3-methylpentan-3-ol) is an organic chemical compound and a tertiary hexanol. It is used in the synthesis of the tranquilizer emylcamate, and has similar sedative and anticonvulsant actions itself.
Compound: CHEMBL6391
SMILES: O1c2c(c(ccc2OC1)CC(N)C)C
InChIKey: WVACHJAKQMSYSU-UHFFFAOYSA-N
Synonyms: CHEMBL6391, 2-Methyl-MDA, 691876-73-0, SCHEMBL1067408, 1-(4-methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine, DTXSID10435622, BDBM50063547, 2-methyl-3,4-methylenedioxyamphetamine, Q4596903, 1-Methyl-2-(4-methyl-benzo[1,3]dioxol-5-yl)-ethylamine
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.
wikipedia: 2-Methyl-3,4-methylenedioxyamphetamine (2-methyl-MDA) is an entactogen-related drug of the amphetamine class. It acts as a selective serotonin releasing agent (SSRA), with IC50 values of 93nM, 12,000nM, and 1,937nM for serotonin, dopamine, and norepinephrine efflux. 2-Methyl-MDA is more potent than MDA and 5-methyl-MDA. However, it is slightly more selective for serotonin over dopamine and norepinephrine release in comparison to 5-methyl-MDA.
Compound: Dalbergichromene
SMILES: O1c2c(C(c3ccccc3)=CC1)cc(O)c(c2)OC
InChIKey: WZIKSEWGSSYQHA-UHFFFAOYSA-N
Synonyms: Dalbergichromene, 32066-31-2, DTXSID50415701, 7-methoxy-4-phenyl-2H-chromen-6-ol, RefChem:130777, DTXCID80366550, 7-Methoxy-4-phenyl-2H-1-benzopyran-6-ol, 6-Hydroxy-7-methoxyneoflavene, CHEMBL3289674, SCHEMBL29435879, LMPK12100078, Q5210257
Theoretical properties:
molecular_formula: C16H14O3
molecular_weight: 254.28 g/mol
exact_mass: 254.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 38.7 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: Dalbergichromene is a neoflavene, a type of neoflavonoid (a polyphenolic compound). Dalbergichromene can be extracted from the stem-bark and heartwood of Dalbergia sissoo.  It has also been synthesized from vanillin.
SMILES: O=C1OC([C@H](C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@@H]([C@@H](N)[C@@H]([C@@H]2O)O)C)C[C@@H]3O[C@](C[C@H](C[C@H](C[C@H](C[C@H](CC(C[C@H](C1)O)=O)O)O)O)O)(O)C[C@H](O)[C@H]3C)C)[C@H](CCC(O)CC(=O)c4ccc(NC)cc4)C
InChIKey: SIJFZOSSGXKJCI-NGDCARJGSA-N
Theoretical properties:
molecular_formula: C59H88N2O17
molecular_weight: 1097.3 g/mol
exact_mass: 1096.60829934 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 19
rotatable_bond_count: 10
heavy_atom_count: 78
topological_polar_surface_area: 328 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 2-Ethyl-1-butanol
SMILES: OCC(CC)CC
InChIKey: TZYRSLHNPKPEFV-UHFFFAOYSA-N
Synonyms: 2-Ethyl-1-butanol, 2-Ethylbutan-1-ol, 97-95-0, 2-Ethylbutanol, 1-Butanol, 2-ethyl-, 2-Ethylbutyl alcohol, Pseudohexyl alcohol, 3-Methylolpentane, Ethylbutanol, 2-Ethylbutanol-1, 3-Pentylcarbinol, sec-Pentylcarbinol, ETHYL BUTANOL, DTXSID2041416, 28002VFS3H, NSC-8858, DTXCID0021416, RefChem:596146, 202-621-4, sec-Hexyl alcohol, 2-ethyl-butan-1-ol, NSC 8858, MFCD00004744, HSDB 2840, EINECS 202-621-4, UN2275, BRN 1731254, Isohexylalcohol, UNII-28002VFS3H, AI3-01329, 2-ethyl butanol, 'Isohexylalcohol', 3-Pentyl carbinol, 2-ethyl-l-butanol, 2-ethyl butyl alcohol, SCHEMBL22160, SCHEMBL25254, ETHYL BUTANOL [HSDB], 2-Ethyl-1-butanol, 98%, SCHEMBL1043058, SCHEMBL4075706, SCHEMBL4085118, SCHEMBL5157505, SCHEMBL8112905, SCHEMBL9021381, SCHEMBL9021395, CHEMBL3181836, SCHEMBL18036579, WLN: Q1Y2&2, NSC8858, Tox21_300926, SBB059900, AKOS000249004, UN 2275, CAS-97-95-0, NCGC00248211-01, NCGC00254828-01, BS-22303, E0068, NS00012375, ST51046168, 2-Ethylbutanol [UN2275]  [Flammable liquid], D78539, EN300-141307, Q4596882, InChI=1/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
boiling_point: 293 °F at 760 mmHg (USCG, 1999)
melting_point: -173 °F (USCG, 1999)
density: 0.834 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: SLIGHTLY SOL IN WATER; SOL IN ALCOHOL, ETHER
flash_point: 128 °F (USCG, 1999)
vapor_pressure: 3.62 mmHg (USCG, 1999)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Ethyl-1-butanol (IUPAC name: 2-ethylbutan-1-ol) is an organic chemical compound. It can be used to facilitate the separation of ethanol from water, which forms an azeotrope that otherwise limits the maximum ethanol concentration.
Compound: 2,2-Dimethylbutan-1-ol
SMILES: OCC(CC)(C)C
InChIKey: XRMVWAKMXZNZIL-UHFFFAOYSA-N
Synonyms: 2,2-Dimethylbutan-1-ol, 2,2-DIMETHYL-1-BUTANOL, 2,2-Dimethylbutanol, 1-Butanol, 2,2-dimethyl-, EINECS 214-681-9, UNII-P63ZRN924Q, NSC 35406, BRN 1731439, P63ZRN924Q, NSC-35406, DTXSID00152139, 4-01-00-01726 (Beilstein Handbook Reference), 2,2Dimethylbutanol, 2,2Dimethylbutan1ol, RefChem:81084, 1Butanol, 2,2dimethyl, DTXCID5074630, XRMVWAKMXZNZIL-UHFFFAOYSA-N, 1185-33-7, 2,2-dimethyl-butan-1-ol, MFCD00021983, Butanol, 2,2-dimethyl-, NSC35406, 1-Butanol,2-dimethyl-, SCHEMBL10444, SCHEMBL22764, SCHEMBL1712649, SCHEMBL2000803, SCHEMBL2866122, SCHEMBL3049765, SCHEMBL5275160, SCHEMBL7863301, SCHEMBL9021328, WLN: Q1X2&1&1, 2,2-Dimethyl-1-butanol, AldrichCPR, AKOS011971805, CCG-358801, SB84584, NS00023817, EN300-95075, G37834, Q4596752, F8880-4114, Z995039230
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 2.78 [mmHg]
Descriptions:
wikipedia: 2,2-Dimethyl-1-butanol is an organic chemical compound; it is one of the isomeric hexanols. Its main use is as a solvent.
Compound: Cyclohexanone oxime
SMILES: ON=C1CCCCC1
InChIKey: VEZUQRBDRNJBJY-UHFFFAOYSA-N
Synonyms: Cyclohexanone oxime, 100-64-1, Cyclohexanone, oxime, (HYDROXYIMINO)CYCLOHEXANE, DTXSID4021842, 2U60L00CGF, NSC-6300, DTXCID701842, RefChem:129640, 202-874-0, N-cyclohexylidenehydroxylamine, cyclohexanoneoxime, NSC 6300, MFCD00001660, CAS-100-64-1, CCRIS 1383, HSDB 5337, EINECS 202-874-0, BRN 1616769, UNII-2U60L00CGF, AI3-07288, hydroxyiminocyclohexane, Cyclo-hexanone, oxime, N-hydroxycyclohexanimine, WLN: L6YTJ AUNQ, Cyclohexanone oxime, 97%, EC 202-874-0, SCHEMBL37995, 4-07-00-00021 (Beilstein Handbook Reference), N-cyclohexylidene-hydroxylamine, CHEMBL137035, orb3030050, SCHEMBL1434601, SCHEMBL1929902, SCHEMBL1929903, SCHEMBL1929946, SCHEMBL1929947, SCHEMBL3472308, NSC6300, HMS1787F13, Fr14418, ALBB-017760, Tox21_202143, Tox21_303015, SBB058381, STL069070, AKOS000121564, (HYDROXYIMINO)CYCLOHEXANE [HSDB], NCGC00091157-01, NCGC00091157-02, NCGC00256578-01, NCGC00259692-01, AS-14695, SY011165, DB-012726, NS00005517, ST45044465, EN300-15690, E73607, Cyclohexanone oxime, Vetec(TM) reagent grade, 97%, Q1147519, Z49568468, F1723-0300, InChI=1/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H, cyclohexanone oxime;cyclohexanone, oxime;n-hydroxycyclohexanimine;cyclohexanone oxime cyclohexanone, oxime n-hydroxycyclohexanimine
Theoretical properties:
molecular_formula: C6H11NO
molecular_weight: 113.16 g/mol
exact_mass: 113.084063974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 32.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: HEXAGONAL PRISMS FROM PETROLEUM ETHER
color: HEXAGONAL PRISMS FROM PETROLEUM ETHER
boiling_point: 403 to 410 °F at 760 mmHg (NTP, 1992)
melting_point: 192 to 196 °F (NTP, 1992)
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
Descriptions:
chembl: CYCLOHEXANONE OXIME is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclohexanone oxime is an organic compound containing the functional group oxime. This colorless solid is an important intermediate in the production of nylon 6, a widely used polymer.
Compound: neoflavan
SMILES: O1c2c(cccc2)C(c3ccccc3)CC1
InChIKey: PFEQKJXHQOTTKE-UHFFFAOYSA-N
Synonyms: neoflavan, 4-phenylchromane, 3,4-dihydro-4-phenyl-2H-1-benzopyran, CHEBI:36099, DTXSID60396951, RefChem:165240, DTXCID90347810, 4-Phenylchroman, 21763-04-2, 4-phenyl-3,4-dihydro-2H-1-benzopyran, 4-phenyl-chroman, 4-phenyl-3,4-dihydro-2H-chromene, SCHEMBL2485975, SCHEMBL16742374, SCHEMBL29543994, Q668670
Theoretical properties:
molecular_formula: C15H14O
molecular_weight: 210.27 g/mol
exact_mass: 210.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Neoflavan is the simplest member of the class of neoflavans, that is 3,4-dihydro-2H-1-benzopyran substituted by a phenyl group at position 4.
chebi: The simplest member of the class of neoflavans, that is 3,4-dihydro-2<em>H</em>-1-benzopyran substituted by a phenyl group at position 4.
wikipedia: Neoflavan is a heterocyclic chemical compound that forms the central core of neoflavonoids.
Compound: Psychotridine
SMILES: N1(C2Nc3c(cccc3C2(c4c5NC6N(CCC6(c5ccc4)C78c9c(c(ccc9)C%10%11c%12c(cccc%12)NC%10N(C)CC%11)NC7N(C)CC8)C)CC1)C%13%14c%15c(cccc%15)NC%13N(C)CC%14)C
InChIKey: DVJSMVZSIBHXAO-UHFFFAOYSA-N
Synonyms: Psychotridine, 52617-25-1, 3-methyl-5,8b-bis[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole, DTXSID501046292, 3-methyl-5,8b-bis(3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo(2,3-b)indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo(2,3-b)indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo(2,3-b)indole, RefChem:911654, DTXCID701528123, 3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H):7''',3''''a(1''''H)-Quinquepyrrolo(2,3-b)indole, 2,2',2'',2''',2'''',3,3',3'',3''',3'''',8,8',8'',8''',8'''',8a,8'a,8''a,8'''a,8''''a-eicosahydro-1,1',1'',1''',1''''-pentamethyl-, stereoisomer, Isopsychotridine, DVJSMVZSIBHXAO-UHFFFAOYSA-N, C55H62N10, CHEBI:8621, orb1694037, SCHEMBL20508875, Pyrrolo[2,3-b]indole, psychotridine deriv., C09233, Q7256532, Stereoisomer of 2,2',2'',2''',2'''',3,3',3'',3''',3'''',8,8',8'',8''',8'''',8a,8'a,8' 'a,8'''a,8''''a-eicosahydro-1,1',1'',1''',1''''-pentamethyl-3a(1H),7' :3'a,3''a(1'H,1''H):7'',3'''a(1'''H):7''',3''''a(1''''H)-quinquepyrrolo[2,3-b]indole
Theoretical properties:
molecular_formula: C55H62N10
molecular_weight: 863.1 g/mol
exact_mass: 862.51589202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 65
topological_polar_surface_area: 76.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Psychotridine is a pyrroloindole.
wikipedia: Psychotridine is an alkaloid found in some species of the genus Psychotria, namely Psychotria colorata, but also Psychotria forsteriana, Psychotria lyciiflora, Psychotria oleoides, and Psychotria beccarioides. Psychotridine has analgesic effects and dose-dependently inhibits dizocilpine binding to cortical membranes in vitro, suggesting that it acts as a non-competitive NMDA receptor antagonist.