JAZL/ChemGist-CHON huggingface dataset:
Compound: Norcocaine
SMILES: O=C(O[C@@H]1[C@H](C(=O)OC)[C@@H]2N[C@H](C1)CC2)c3ccccc3
InChIKey: AYDBLCSLKNTEJL-RFQIPJPRSA-N
Synonyms: Norcocaine, (-)-Norcocaine, N-Demethylcocaine, 18717-72-1, 3SL7BR2M1E, DTXSID80912319, RefChem:166578, DTXCID201341340, 633-760-2, 2-methyl 3-phenyl 8-azabicyclo(3.2.1)octane-2,3-dicarboxylate, CHEBI:178585, methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate, Norcocaine (hydrochloride), methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate, UNII-3SL7BR2M1E, METHYL (1R,2R,3S,5S)-3-(BENZOYLOXY)-8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLATE, Epitope ID:2275357, SCHEMBL328855, AYDBLCSLKNTEJL-RFQIPJPRSA-N, DB-214622, NS00001162, Q7050488, (1R,2R,3S,5S)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester, (1R,2r,3s,5s)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylicacid methyl ester, [1R-(exo,exo)]-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester, 8-Azabicyclo[3.2.1]octane-2-carboxylicacid,3-(benzoyloxy)-,methyl ester,(1R,2R,3S,5S)-, 1-alpha-H,5-alpha-H-Nortropane-2-beta-carboxylic acid, 3-beta-hydroxy-, methyl ester, benzoate (ester), 1alphaH,5alphaH-Nortropane-2beta-carboxylic acid, 3beta-hydroxy-, methyl ester, benzoate (ester) (8CI), 8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLIC ACID, 3-(BENZOYLOXY)-, METHYL ESTER, (1R,2R,3S,5S)-, 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)- (9CI), 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, [1R-(exo,exo)]-
Theoretical properties:
molecular_formula: C16H19NO4
molecular_weight: 289.33 g/mol
exact_mass: 289.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 64.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Norcocaine is a tropane alkaloid that is cocaine in which the N-methyl group has been demethylated. It is a metabolite of cocaine. It has a role as a drug metabolite. It is a methyl ester, a benzoate ester, a tropane alkaloid and a secondary amino compound.
chebi: A tropane alkaloid that is cocaine in which the <em>N</em>-methyl group has been demethylated. It is a metabolite of cocaine.
wikipedia: Norcocaine is a minor metabolite of cocaine. It is the only confirmed pharmacologically active metabolite of cocaine, although salicylmethylecgonine is also speculated to be an active metabolite.  The local anesthetic potential of norcocaine has been shown to be higher than that of cocaine, however cocaine continues to be more widely used.  Norcocaine used for research purposes is typically synthesized from cocaine.  Several methods for the synthesis have been described.
SMILES: O=C(O)[C@H]1O[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H]1O)O
InChIKey: KSOXQRPSZKLEOR-FPJCOBNTSA-N
Theoretical properties:
molecular_formula: C8H13NO7
molecular_weight: 235.19 g/mol
exact_mass: 235.06920175 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 136 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A carbohydrate acid derivative that is <small>D</small>-mannopyranuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group.
Compound: N-Acetyltalosaminuronic acid
SMILES: O=C(O)[C@@H]1O[C@@H](O)[C@H](NC(=O)C)[C@@H]([C@@H]1O)O
InChIKey: KSOXQRPSZKLEOR-USOLSPIOSA-N
Synonyms: N-Acetyltalosaminuronic acid, Talanac, 90319-06-5, DTXSID70238090, alpha-L-Talopyranuronic acid, 2-(acetylamino)-2-deoxy-, (5Z,11alpha,13E,15S)-, RefChem:909391, GlyTouCan:G57379KD, DTXCID90160581, G57379KD, 2-(Acetylamino)-2-deoxy-alpha-L-talopyranuronic acid, (2R,3S,4S,5R,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid, alpha-L-N-Acetyltalosaminuronic acid, alpha-L-2-N-Acetylamino-2-desoxytaluronic acid, V3WF9VU8DS, N-acetyl-alpha-L-talosaminuronic acid, N-Acetyl-L-talosaminuronic acid, 2-acetamido-2-deoxy-alpha-L-talopyranuronic acid, UNII-V3WF9VU8DS, SCHEMBL29935939, CHEBI:85106, MA63240, Q6951349, 2-(ACETYLAMINO)-2-DEOXY-.ALPHA.-L-TALOPYRANURONIC ACID, .ALPHA.-L-TALOPYRANURONIC ACID, 2-(ACETYLAMINO)-2-DEOXY-
Theoretical properties:
molecular_formula: C8H13NO7
molecular_weight: 235.19 g/mol
exact_mass: 235.06920175 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 136 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-acetyl-alpha-L-talosaminuronic acid is a carbohydrate acid derivative that is alpha-L-talosaminuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It is an amino monosaccharide, a carbohydrate acid derivative and a hexuronic acid derivative.
chebi: A carbohydrate acid derivative that is α-<small>L</small>-talosaminuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group.
wikipedia: N-Acetyltalosaminuronic acid is a uronic acid. It is a component of pseudopeptidoglycan, a structural polymer found in the cell walls in some types of Archaea. In archaea, the beta-1,3-glycosidic bond links N-acetylglucosamine (NAG) and N-acetyltalosaminuronic (NAT) acid in pseudomurein, providing resistance to lysozyme.
Compound: Etifelmine
SMILES: NCC(=C(c1ccccc1)c2ccccc2)CC
InChIKey: WNKCJOWTKXGERE-UHFFFAOYSA-N
Synonyms: Etifelmine, Etifelmin, 341-00-4, Etifelmina, Etifelminum, Etifelmine [INN], Etifelminum [INN-Latin], Etifelmina [INN-Spanish], UNII-1ZFB1FR98E, 1ZFB1FR98E, 2-(Diphenylmethylene)butylamine, ETIFELMIN [MI], ETIFELMINE [MART.], ETIFELMINE [WHO-DD], DTXSID70187690, Etifelminum (INN-Latin), Etifelmina (INN-Spanish), ETIFELMINE (MART.), RefChem:139233, DTXCID30110181, 2-benzhydrylidenebutan-1-amine, Gilutensin, 2-ethyl-3,3-diphenyl-2-propenylamine, SCHEMBL309131, CHEMBL2104621, CHEBI:134963, 2-(diphenylmethylidene)butan-1-amine, 2-Ethyl-3,3-diphenylpropen-2-ylamine, NS00005796, Q5562639
Theoretical properties:
molecular_formula: C17H19N
molecular_weight: 237.34 g/mol
exact_mass: 237.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Etifelmine is a diarylmethane.
chembl: ETIFELMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Etifelmine (INN; also known as gilutensin) is a stimulant drug. It was used for the treatment of hypotension (low blood pressure).
Compound: Hexacyclonic acid
SMILES: O=C(O)CC1(CCCCC1)CO
InChIKey: WMJPAYUKEVEBCN-UHFFFAOYSA-N
Synonyms: Hexacyclonic acid, Hexacyclonate, 7491-42-1, Cyclohexaneacetic acid, 1-(hydroxymethyl)-, 2K0FP9UB6A, CHEBI:167168, DTXSID30225885, 1-(HYDROXYMETHYL)CYCLOHEXANEACETATE, CHEBI:167169, RefChem:1086509, DTXCID60148376, 2-[1-(hydroxymethyl)cyclohexyl]acetic acid, [1-(hydroxymethyl)cyclohexyl]acetic acid, Hexacyclonsaeure, Acidum hexacyclonicum, 2-(1-(Hydroxymethyl)cyclohexyl)acetic acid, UNII-2K0FP9UB6A, 1-(Hydroxymethyl)cyclohexaneacetic acid, 1-(Hydroxymethyl)cyclohexylessigsaeure, 1-(hydroxymethyl)cyclohexane-1-acetic acid, SCHEMBL727930, CHEMBL2110826, 1-(hydroxymethyl)-cyclohexaneacetic acid, 3,3-pentamethylene-4-hydoxybutyric acid, EN300-2010624, Q15409435
Theoretical properties:
molecular_formula: C9H16O3
molecular_weight: 172.22 g/mol
exact_mass: 172.109944368 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hexacyclonic acid is a hydroxy monocarboxylic acid that is cyclohexane substituted by a hydroxymethyl and carboxymethyl groups at position 1. It has a role as a central nervous system stimulant. It is a conjugate acid of a hexacyclonate. It derives from a hydride of a cyclohexane.
chebi: A hydroxy monocarboxylic acid that is cyclohexane substituted by a hydroxymethyl and carboxymethyl groups at position 1.
chembl: HEXACYCLONATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Valofane
SMILES: O=C1OC(C)CC1(C(=O)NC(=O)N)CC=C
InChIKey: LVJAHKSVOQLCEV-UHFFFAOYSA-N
Synonyms: Valofane, 3258-51-3, Valofan, Valofano, Valofanum, X71N6E5IPO, DTXSID20863139, 3-Furancarboxamide, N-(aminocarbonyl)tetrahydro-5-methyl-2-oxo-3-(2-propenyl)-, 2-allophenyl-2-allyl-gamma-valerolactone, RefChem:193599, allophanyl allyl valerolactone, DTXCID50811805, allophanyl-1-allyl-1-valero-3-lactone, alpha-allyl-alpha-allophanyl-gamma-valerolactone, 221-857-9, alpha-Allophanyl-alpha-allyl-gamma-valerolactone, Valofane [INN], N-carbamoyl-5-methyl-2-oxo-3-prop-2-enyloxolane-3-carboxamide, Valofanum [Latin], Valofano [Spanish], 2-Allophanoyl-2-allyl-4-pentanolid, EINECS 221-857-9, UNII-X71N6E5IPO, BRN 1431729, HH 10018, alpha-Allophanoyl-alpha-allyl-gamma-valerolacton, Ureide of 4-allyl-2-methyltetrahydrofuran-5-one-4-carboxylic acid, Malonamic acid, 2-allyl-N-carbamoyl-2-(2-hydroxypropyl)-, gamma-lactone, Ureid kwasu 4-allilo-2-metylo-tetrahydro-furan-5-on-4-karboksylowego [Polish], (3-Allyltetrahydro-5-methyl-2-oxo-3-furoyl)urea, 5-18-08-00081 (Beilstein Handbook Reference), SCHEMBL715189, orb1701491, Urea, (3-allyltetrahydro-5-methyl-2-oxo-3-furoyl)-, CHEMBL2104479, LVJAHKSVOQLCEV-UHFFFAOYSA-N, Ureid kwasu 4-allilo-2-metylo-tetrahydro-furan-5-on-4-karboksylowego, AKOS040747568, 2-allophanyl-2-allyl-gamma-valerolactone, NS00047027, Q7912521, N-Carbamoyl-5-methyl-2-oxo-3-(prop-2-en-1-yl)oxolane-3-carboxamide
Theoretical properties:
molecular_formula: C10H14N2O4
molecular_weight: 226.23 g/mol
exact_mass: 226.09535693 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 98.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: VALOFANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Valofane is a sedative drug structurally related to the barbiturates and similar drugs such as primidone. It is metabolized once inside the body to form the barbiturate proxibarbital (proxibarbal) and is thus a prodrug.
Compound: 13265-84-4
SMILES: O1C=C[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: YVECGMZCTULTIS-PBXRRBTRSA-N
Synonyms: 13265-84-4, D-(+)-Glucal, DTXSID60157685, RefChem:581485, DTXCID9080176, (2R,3S,4R)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol, 1,5-Anhydro-2-deoxy-D-arabino-hex-1-enitol, MFCD09039277, 26566-29-0, rel-(2R,3S,4R)-2-(Hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol, DGO, D-Glucal, 96%, GlyTouCan:G45727HE, SCHEMBL154476, orb2941995, CHEMBL2115567, G45727HE, AC7562, AKOS015924783, HY-W142618, MG04732, CS-11265, PD197286, SY012794, CS-0204658, G0274, NS00024229, EN300-7377904, F228374, Q5572298
Theoretical properties:
molecular_formula: C6H10O4
molecular_weight: 146.14 g/mol
exact_mass: 146.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A glycal derived from <small>D</small>-galactopyranose
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glucal is the glycal formed from glucose.  It is a chemical intermediate in the synthesis of a variety of oligosaccharides.
Glucal and its derivatives can be converted to other chemically useful sugars using the Ferrier rearrangement.
Compound: Anthrapurpurin
SMILES: O=C1c2c(O)c(O)ccc2C(=O)c3c1cc(O)cc3
InChIKey: WNHUAWNEKMITEW-UHFFFAOYSA-N
Synonyms: Anthrapurpurin, 1,2,7-TRIHYDROXYANTHRAQUINONE, 1,2,7-trihydroxyanthracene-9,10-dione, 1,2,7-Trihydroxy-9,10-anthraquinone, 1,2,7-trihydroxy-9,10-anthracenedione, C.I. 58255, Anthraquinone, 1,2,7-trihydroxy-, 9,10-Anthracenedione, 1,2,7-trihydroxy-, 3DZB1V3N5H, NSC 75635, NSC 37590, NSC-37590, NSC-75635, UNII-3DZB1V3N5H, CHEBI:37486, DTXSID40208947, RefChem:113071, DTXCID90131438, 684-819-4, 602-65-3, NSC37590, CHEMBL4864788, 1,7-Trihydroxyanthraquinone, 9, 1,2,7-trihydroxy-, Anthraquinone,2,7-trihydroxy-, 1,7-Trihydroxy-9,10-anthraquinone, NCIOpen2_004773, SCHEMBL1507679, SCHEMBL30695846, NSC75635, BDBM50568427, AKOS022507283, 1,2,7-trihydroxyanthra-9,10-quinone, DB-053575, ST50410890, Q4773857
Theoretical properties:
molecular_formula: C14H8O5
molecular_weight: 256.21 g/mol
exact_mass: 256.03717335 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Anthrapurpurin is a trihydroxyanthraquinone.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Anthrapurpurin, or 1,2,7-trihydroxyanthraquinone, is a purple dye used in histology for the detection of calcium.
Compound: N-Oxalylglycine
SMILES: O=C(O)C(=O)NCC(=O)O
InChIKey: BIMZLRFONYSTPT-UHFFFAOYSA-N
Synonyms: N-Oxalylglycine, 5262-39-5, Oxalylglycine, Oxaloglycine, Glycine, N-(carboxycarbonyl)-, N-(carboxycarbonyl)glycine, VVW38EB8YS, 2-oxo-3-azaglutaric acid, oxamic acid, (carboxymethyl)-, CHEBI:44482, DTXSID20200601, DMOG cpd, RefChem:857042, DTXCID10123092, 687-281-9, 2-((Carboxymethyl)amino)-2-oxoacetic acid, n-oxalyl glycine, 2-(carboxymethylamino)-2-oxoacetic acid, MFCD00913253, UNII-VVW38EB8YS, Undecyl dodecyl phthalate (Technical), CHEMBL90852, 116998-09-5, NOG, Pokkuri protein, Oxamic acid, (carboxymethyl)- (7CI,8CI); N-Oxaloglycine; N-Oxalylglycine; Oxalylglycine, C4H5NO5, OGA, 2-[(Carboxymethyl)amino]-2-oxoacetic Acid, H Protein, drosophila, N-Oxaloglycine, 2-(carboxyformamido)acetic acid, 2xml, 3hqr, 4idz, 4nrp, N-oxalyl glycine, 1a, OXALOGLYCINE N-, 1h2k, 2oq6, N-(carboxycarbonyl)-glycine, 148197-49-3, 148349-03-5, 148349-66-0, SCHEMBL435820, orb1306265, BDBM26106, BIMZLRFONYSTPT-UHFFFAOYSA-N, N-Oxalylglycine, >=98% (HPLC), [(carboxymethyl)carbamoyl]formic acid, AKOS006273715, AB07678, 2-(carboxymethylamino)-2-oxo-acetic acid, AS-60026, HY-12315, SY076043, DB-052149, CS-0011055, D82028, F600735
Theoretical properties:
molecular_formula: C4H5NO5
molecular_weight: 147.09 g/mol
exact_mass: 147.01677226 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-oxalylglycine is an amino dicarboxylic acid that is iminodiacetic acid with an oxo substituent. It is used as an inhibitor of alpha-ketoglutarate dependent (EC 1.14.11.*) enzymes. It has a role as an EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor. It is a N-acylglycine and an amino dicarboxylic acid.
chebi: An amino dicarboxylic acid that is iminodiacetic acid with an oxo substituent. It is used as an inhibitor of α-ketoglutarate dependent (EC 1.14.11.*) enzymes.
chembl: N-OXALYLGLYCINE  is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N-Oxalylglycine is the organic compound with the formula HO2CC(O)NHCH2CO2H. This colourless solid is used as an inhibitor of α-ketoglutarate-dependent enzymes.  It is isosteric with α-Ketoglutaric acid.  Such enzymes are pervasive and, for example, are required for the synthesis of 4-hydroxyproline.
Compound: Levofacetoperane
SMILES: O=C(O[C@H](c1ccccc1)[C@@H]2NCCCC2)C
InChIKey: BKPLVPRTTWIDNL-ZIAGYGMSSA-N
Synonyms: Levofacetoperane, 24558-01-8, Levophacetoperane, Levofacetoperano, Levofacetoperanum, 3SZ9ZII529, (r,r)-(-)-phacetoperane, DTXSID50179295, RP-8228, lAvophacAtopArane, RefChem:153203, DTXCID701473667, 634-08-2, Lidepran, Levofacetoperane [INN], Phacetoperane, [(R)-phenyl-[(2R)-piperidin-2-yl]methyl] acetate, Levofacetoperanum [Latin], Levofacetoperano [Spanish], UNII-3SZ9ZII529, Levofacetoperanum [INN-Latin], Levofacetoperano [INN-Spanish], (R)-phenyl[(2R)-piperidin-2-yl]methyl acetate, LEVOPHACETOPERANE [MI], SCHEMBL15003778, CHEBI:134950, AKOS040752532, alpha-phenyl-2-piperidinemethanol acetate, CS-0068110, (-)-alpha-Phenyl-2-piperidinemethanol acetate (ester), (-)-THREO-1-ACETOXY-1-PHENYL-1-(2-PIPERIDYL)METHANE, (-)-.ALPHA.-PHENYL-2-PIPERIDINEMETHANOL ACETATE (ESTER), 2-PIPERIDINEMETHANOL, .ALPHA.-PHENYL-, 2-ACETATE, (.ALPHA.R,2R)-, 2-Piperidinemethanol, alpha-phenyl-, acetate (ester), (R*,R*)-(-)-
Theoretical properties:
molecular_formula: C14H19NO2
molecular_weight: 233.31 g/mol
exact_mass: 233.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Levofacetoperane is a carboxylic ester. It is functionally related to a benzyl alcohol.
wikipedia: Levophacetoperane (Lidépran, Phacétoperane) is a psychostimulant developed by Rhône-Poulenc in the 1950s. The drug has been used as an antidepressant and anorectic. It is the reverse ester of methylphenidate. Phacetoperane and levophacetoperane have been used as wakefulness-promoting agents in the treatment of narcolepsy.
The precursor is called Phenyl(piperidin-2-yl)methanol. This same chemical was used in the synthesis of a compound that is called WV-1501 [5712-28-7], which is closely related to aminorex.
Compound: 2-Methyl-3,3-diphenyl-3-propanolamine
SMILES: OC(c1ccccc1)(c2ccccc2)C(CN)C
InChIKey: XGYCHIPEPHYUIH-UHFFFAOYSA-N
Synonyms: 2-Methyl-3,3-diphenyl-3-propanolamine, 33860-73-0, DTXSID90912320, RefChem:910045, DTXCID901341341, 2-MDP, 3-amino-2-methyl-1,1-diphenylpropan-1-ol, 33887-05-7, B6FTK35FGC, CAO67Q3GHD, (-)-2-Mdp, 3-AMINO-2-METHYL-1,1-DIPHENYL-PROPAN-1-OL, U-23807A, DL-1,1-Diphenyl-2-methyl-3-aminopropanol, 14185-06-9, 14326-31-9, UNII-B6FTK35FGC, UNII-CAO67Q3GHD, SCHEMBL29457704, DB-262110, alpha-(2-Amino-1-methylethyl)benzhydrol, (-)-, Benzhydrol, alpha-(2-amino-1-methylethyl)-, (-)-, Q4596890, .ALPHA.-(2-AMINO-1-METHYLETHYL)BENZHYDROL, (-)-, (-)-alpha-(2-Amino-1-methylethyl)-alpha-phenylbenzenemethanol, Benzenemethanol, alpha-(2-amino-1-methylethyl)-alpha-phenyl-, BENZHYDROL, .ALPHA.-(2-AMINO-1-METHYLETHYL)-, (-)-, Benzenemethanol, alpha-(2-amino-1-methylethyl)-alpha-phenyl-, (-)-, (-)-.ALPHA.-(2-AMINO-1-METHYLETHYL)-.ALPHA.-PHENYLBENZENEMETHANOL, BENZENEMETHANOL, .ALPHA.-(2-AMINO-1-METHYLETHYL)-.ALPHA.-PHENYL-, Benzenemethanol, alpha-(2-amino-1-methylethyl)-alpha-phenyl-, (+-)-, BENZENEMETHANOL, .ALPHA.-(2-AMINO-1-METHYLETHYL)-.ALPHA.-PHENYL-, (-)-
Theoretical properties:
molecular_formula: C16H19NO
molecular_weight: 241.33 g/mol
exact_mass: 241.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-MDP (U-23807A) is a dissociative anaesthetic drug which has been found to be an NMDA antagonist and produces similar effects to PCP in animals. The levo or (−)-isomer is the active form of the drug. It also has stimulant effects, having only around one third the potency of amphetamine by weight, but with a long duration of action, lasting more than 24 hours from a single oral dose.
Compound: Dexoxadrol
SMILES: O1C(OC[C@@H]1[C@H]2NCCCC2)(c3ccccc3)c4ccccc4
InChIKey: HGKAMARNFGKMLC-RBUKOAKNSA-N
Synonyms: Dexoxadrol, Dexoxadrolum, (+)-alpha-Dioxadrol, 4741-41-7, JY5N9F45AG, (+)-2-(2,2-Diphenyl-1,3-dioxolan-4-yl)piperidine, DTXSID50912321, RefChem:132400, DTXCID601341342, d-2,2-Diphenyl-4-(2-piperidyl)-1,3-dioxolane, (2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine, Dexoxadrol [INN], Dexoxadrolum [INN-Latin], UNII-JY5N9F45AG, HSDB 7675, DEXOXADROL [HSDB], SCHEMBL24683, CHEMBL1165411, (+)-.ALPHA.-DIOXADROL, GLXC-06126, BDBM50130937, MFCD31618428, PDSP1_000674, PDSP2_000664, AKOS037643549, AS-16845, Q5268344, d-(+)-2,2-Diphenyl-4-(2'-piperidyl)-1,3-dioxolane, PIPERIDINE, 2-((4S)-2,2-DIPHENYL-1,3-DIOXOLAN-4-YL)-, (2S)-
Theoretical properties:
molecular_formula: C20H23NO2
molecular_weight: 309.4 g/mol
exact_mass: 309.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DEXOXADROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dexoxadrol (Dioxadrol) is a dissociative anaesthetic drug which has been found to be an NMDA antagonist and produces similar effects to PCP in animals. Dexoxadrol, along with another related drug etoxadrol, were developed as analgesics for use in humans, but development was discontinued after patients reported side effects such as nightmares and hallucinations.
Compound: beta-Thujene
SMILES: C1=CC(C)C2C1(C(C)C)C2
InChIKey: GJYKUZUTZNTBEC-UHFFFAOYSA-N
Synonyms: beta-Thujene, CHEBI:138047, DTXSID301037255, 28634-89-1, 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene, 4-methyl-1-propan-2-ylbicyclo(3.1.0)hex-2-ene, RefChem:1079716, DTXCID901521323, 2-Thujene, Bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)-, 1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-ene, .beta.-Thujene, SCHEMBL379391, 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene, GJYKUZUTZNTBEC-UHFFFAOYSA-N, C21702, Q408209, 4-methyl-1-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)-bicyclo[3.1.0]hexane, didehydro derivative
Theoretical properties:
molecular_formula: C10H16
molecular_weight: 136.23 g/mol
exact_mass: 136.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Beta-thujene is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively. It has a role as a plant metabolite. It is a polycyclic olefin and a thujene.
chebi: A thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively.
wikipedia: β-Carotene (beta-carotene) is an organic, strongly colored red-orange pigment abundant in fungi, plants, and fruits. It is a member of the carotenes, which are terpenoids (isoprenoids), synthesized biochemically from eight isoprene units and thus having 40 carbons.
Dietary β-carotene is a provitamin compound, converting in the body to retinol (vitamin A). In foods, it has rich content in carrots, pumpkin, spinach, and sweet potato. It is used as a dietary supplement and may be prescribed to treat erythropoietic protoporphyria, an inherited condition of sunlight sensitivity.
β-carotene is the most common carotenoid in plants. When used as a food coloring, it has the E number E160a. The structure was deduced in 1930.
Isolation of β-carotene from fruits abundant in carotenoids is commonly done using column chromatography. It is industrially extracted from richer sources such as the algae Dunaliella salina. The separation of β-carotene from the mixture of other carotenoids is based on the polarity of a compound. β-Carotene is a non-polar compound, so it is separated with a non-polar solvent such as hexane. Being highly conjugated, it is deeply colored, and as a hydrocarbon lacking functional groups, it is lipophilic.