JAZL/ChemGist-CHON huggingface dataset:
Compound: Octadecyl heptanoate
SMILES: O=C(OCCCCCCCCCCCCCCCCCC)CCCCCC
InChIKey: ABTZKZVAJTXGNN-UHFFFAOYSA-N
Synonyms: Octadecyl heptanoate, Stearyl heptanoate, 66009-41-4, 2M4UGL1NCN, Heptanoic acid, octadecyl ester, DTXSID9070379, RefChem:889174, DTXCID6044694, 266-065-4, Heptanoic acid,octadecyl ester, Tegosoft SH, EINECS 266-065-4, UNII-2M4UGL1NCN, STEARYL ENANTATE, PELEMOL 187, SCHEMBL116549, SCHEMBL11257102, SCHEMBL11257107, ABTZKZVAJTXGNN-UHFFFAOYSA-N, STEARYL HEPTANOATE [VANDF], MFCD01940604, AKOS037503866, AS-57281, NS00014129, D93551, Q7605536
Theoretical properties:
molecular_formula: C25H50O2
molecular_weight: 382.7 g/mol
exact_mass: 382.381080833 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 23
heavy_atom_count: 27
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Stearyl heptanoate is the ester of stearyl alcohol and heptanoic acid (enanthic acid).  It is used in cosmetics, including eyeliner. It is prepared from stearyl alcohol, which may be derived from animal or vegetable sources.
Stearyl heptanoate is added to cosmetics to act as an emollient.
Compound: METHYLCYCLOPROPANE
SMILES: C1(CC1)C
InChIKey: VNXBKJFUJUWOCW-UHFFFAOYSA-N
Synonyms: METHYLCYCLOPROPANE, Cyclopropane, methyl-, 594-11-6, 1-Methylcyclopropane, LK35EZ3VK8, 1-MC propane, DTXSID5060481, RefChem:158167, DTXCID5042615, 209-825-2, EINECS 209-825-2, cyclopropylmethane, UNII-LK35EZ3VK8, SCHEMBL1181, SCHEMBL1182, SCHEMBL6740, SCHEMBL12113, SCHEMBL38170, SCHEMBL527046, SCHEMBL634582, SCHEMBL8034554, SCHEMBL16617206, SCHEMBL16617782, NS00021235, Q2249673, InChI=1/C4H8/c1-4-2-3-4/h4H,2-3H2,1H
Theoretical properties:
molecular_formula: C4H8
molecular_weight: 56.11 g/mol
exact_mass: 56.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methylcyclopropane is an organic compound with the structural formula C3H5CH3.  This colorless gas is the monomethyl derivative of cyclopropane.
Compound: Codeinone
SMILES: O=C1C=C[C@H]2[C@@H]3N(C)CC[C@@]42[C@H]1Oc5c(OC)ccc(c45)C3
InChIKey: XYYVYLMBEZUESM-CMKMFDCUSA-N
Synonyms: Codeinone, 6-Codeinone, 467-13-0, 22B5AW0ANN, CHEBI:18399, DTXSID70196909, 3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one, (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinolin-7-one, RefChem:127384, DTXCID60119400, (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-7-one, 207-386-1, 935-619-3, UNII-22B5AW0ANN, EINECS 207-386-1, (5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one, BRN 0094188, 4-27-00-03599 (Beilstein Handbook Reference), Morphinan-6-one, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-, 6-Oxocodeine, Morphinan-6-one, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5-alpha)-, Codeinone (1.0mg/ml in Acetonitrile), (-)-Codeinone, (-)-Co deinone, Codeine Impurity 17, SCHEMBL100655, CHEMBL257627, SCHEMBL29375985, XYYVYLMBEZUESM-CMKMFDCUSA-N, FC16660, DB-243292, C06171, CODEINE MONOHYDRATE IMPURITY I [EP IMPURITY], Q4918787, 7,8-Didehydro-4,5a-epoxy-3-methoxy-17-methyl-morphinan-6-one, CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY I [EP IMPURITY], CODEINE PHOSPHATE HEMIHYDRATE IMPURITY I [EP IMPURITY], (5a)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methyl-morphinan-6-one, 3-Methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6-one, HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY E [EP IMPURITY], MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYL-, (5.ALPHA.)-, MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4,5.ALPHA.-EPOXY-3-METHOXY-17-METHYL-, (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,3,4,4a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7aH)-one
Theoretical properties:
molecular_formula: C18H19NO3
molecular_weight: 297.3 g/mol
exact_mass: 297.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Codeinone is an isoquinoline alkaloid. It is functionally related to a morphine. It is a conjugate base of a codeinone(1+).
chembl: CODEINONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Codeinone is an isoquinolone alkaloid found in the opium poppy. As an analgesic, it is one-third the potency of codeine. It is an important intermediate in the production of hydrocodone–a painkiller about three-quarters the potency of morphine–as well as of oxycodone, though the latter can also be synthesized from thebaine.
Compound: Morphinone
SMILES: O=C1C=C[C@H]2[C@@H]3N(C)CC[C@@]42[C@H]1Oc5c(O)ccc(c45)C3
InChIKey: PFBSOANQDDTNGJ-YNHQPCIGSA-N
Synonyms: Morphinone, 467-02-7, 28MBK63MAW, (5alpha)-7,8-Didehydro-4,5-epoxy-3-hydroxy-17-methylmorphinan-6-one, DTXSID50196907, Didehydro-4,5-alpha-epoxy-3-hydroxy-17-methylmorphinan-6-one, CHEBI:16315, Morphinan-6-one, 7,8-didehydro-4,5-epoxy-3-hydroxy-17-methyl-, (5-alpha)-, (1S,5R,13R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo(9.6.1.0^(1,13).0^(5,17).0^(7,18))octadeca-7(18),8,10,15-tetraen-14-one, (1S,5R,13R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-one, (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinolin-7-one, (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, RefChem:159761, DTXCID50119398, 207-384-0, Morphinone (>90%), (4R,4aR,7aR,12bS)-9-Hydroxy-3-methyl-2,3,4,4a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7aH)-one, Morphinone (1.0mg/ml in Acetonitrile), EINECS 207-384-0, UNII-28MBK63MAW, BRN 0042464, Morphinan-6-one, 7,8-didehydro-4,5-epoxy-3-hydroxy-17-methyl-, (5a)-; Morphinan-6-one, 7,8-didehydro-4,5a-epoxy-3-hydroxy-17-methyl- (8CI); Morphinone (6CI); Hydromorphone RC A CII (USP); Morphinone, Morphine Impurity 2, SCHEMBL427946, CHEMBL255467, AKOS030240636, DB-223174, NS00031626, C01735, MORPHINE SULFATE IMPURITY E [EP IMPURITY], Q4925101, MORPHINE HYDROCHLORIDE IMPURITY E [EP IMPURITY], 3-Hydroxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6-one, 3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxy-5alpha-morphinan-6-one, (5.ALPHA.)-7,8-DIDEHYDRO-4,5-EPOXY-3-HYDROXY-17-METHYLMORPHINAN-6-ONE, MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4,5-EPOXY-3-HYDROXY-17-METHYL-, (5-.ALPHA.)-
Theoretical properties:
molecular_formula: C17H17NO3
molecular_weight: 283.32 g/mol
exact_mass: 283.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Morphinone is a morphinane alkaloid. It is functionally related to a morphine. It is a conjugate base of a morphiniumone(1+).
chembl: MORPHINONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Morphinone is an opioid that is the intermediate when morphine is being converted to hydromorphone (trade name Dilaudid).
Compound: NONACOSANE
SMILES: C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIKey: IGGUPRCHHJZPBS-UHFFFAOYSA-N
Synonyms: NONACOSANE, n-Nonacosane, 630-03-5, IGL1697BK1, CHEBI:7613, DTXSID2060884, RefChem:44163, DTXCID8043602, 211-126-2, MFCD00009356, Nonacosane -, Octacosane, methyl-, Nonacosane; Celidoniol, deoxy- (7CI); n-Nonacosane, UNII-IGL1697BK1, EINECS 211-126-2, Nonacosane, 99%, C29H60, Nonacosane (Standard), AI3-36284, CELIDONIOL, DEOXY-, SCHEMBL150511, SCHEMBL198429, SCHEMBL199796, SCHEMBL200163, SCHEMBL200451, SCHEMBL200541, SCHEMBL201214, SCHEMBL459553, SCHEMBL487182, Nonacosane, analytical standard, CHEMBL428955, orb1304720, orb3025257, SCHEMBL1610673, SCHEMBL8430454, SCHEMBL9479117, SCHEMBL14759596, SCHEMBL16702356, SCHEMBL25170900, SCHEMBL25171009, SCHEMBL25173992, SCHEMBL25174128, SCHEMBL25174150, SCHEMBL29255530, HSDB 8359, HY-N5127R, MSK3523, CH3-[CH2]27-CH3, HY-N5127, LMFA11000005, MSK3523-100H, N-C-29, AKOS015902539, EBC-616392, AS-56220, SY051790, DB-054368, n-Nonacosane Solution in Hexane, 100ug/mL, CS-0032473, N0167, NS00010790, C08384, P50001, Q151038, DC7C60EC-A78D-4260-BEE6-9249D1D69C33
Theoretical properties:
molecular_formula: C29H60
molecular_weight: 408.8 g/mol
exact_mass: 408.469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 26
heavy_atom_count: 29
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Orthorhombic crystals from petroleum ether
color: Orthorhombic crystals from petroleum ether
boiling_point: 443 °C
melting_point: 63.7 °C
density: 0.8083 g/cu cm at 20 °C
solubility: Insoluble in water
vapor_pressure: VP: 1 Pa at 148.2 °C; 10 Pa at 182.8 °C; 100 Pa 221.2 °C; 1 kPa at 271.5 °C; 10 kPa at 340.2 °C; 100 kPa at 439.7 °C
Descriptions:
pubchem: Nonacosane is a straight-chain alkane comprising of 29 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
chebi: A straight-chain alkane comprising of 29 carbon atoms.
chembl: NONACOSANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nonacosane is a straight-chain hydrocarbon with a molecular formula of C29H60, and the structural formula CH3(CH2)27CH3. It has 1,590,507,121 constitutional isomers.
Nonacosane occurs naturally and has been reported to be a component of a pheromone of Orgyia leucostigma, and evidence suggests it plays a role in the chemical communication of several insects, including the female Anopheles stephensi (a mosquito).
Nonacosane has been identified within several essential oils. It can also be prepared synthetically.
SMILES: O=C/C=C(/CCC=C(C)C)\C
InChIKey: WTEVQBCEXWBHNA-JXMROGBWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: Any enal having a polyprenyl chain.
chembl: CITRAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3c2cccc3)cc1
InChIKey: WOTPFVNWMLFMFW-ISLYRVAYSA-N
Theoretical properties:
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: hydroxyazanium;nitrate
SMILES: O=[N+]([O-])[O-].O[NH3+]
InChIKey: CRJZNQFRBUFHTE-UHFFFAOYSA-N
Synonyms: hydroxyazanium;nitrate, Hydroxylamine, nitrate, Hydroxylamine, nitrate (salt), Hydroxylamine, nitrate (1:1), EINECS 236-691-2, EC 236-691-2, NS00086997, Q424954
Theoretical properties:
molecular_formula: H4N2O4
molecular_weight: 96.04 g/mol
exact_mass: 96.01710661 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 111 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
Compound: Guanidine nitrate
SMILES: O=[N+](O)[O-].N=C(N)N
InChIKey: CNUNWZZSUJPAHX-UHFFFAOYSA-N
Synonyms: Guanidine nitrate, 506-93-4, Guanidinium nitrate, GUANIDINE, MONONITRATE, Guanidine mononitrate, Guanidine nitrate (1:1), UN1467, Guanidine, nitrate (1:1), NSC-7295, B542239A4E, DTXSID3027164, guanidine; nitric acid, UN-1467, Nitrate, Guanidine, RefChem:782776, DTXCID307164, 208-060-1, Guanidine, nitrate, guanidine;nitric acid, MFCD00013028, 52470-25-4, HSDB 5671, NSC 7295, EINECS 208-060-1, Guanidinium Nitrate; NSC 7295; Guanidine Mononitrate;, CH6N4O3, AI3-15039, Carbamidinenitrate, UNII-B542239A4E, EC 208-060-1, SCHEMBL21392, GUANIDINE NITRATE [MI], Nitric acid--guanidine (1/1), NSC7295, AKOS015909840, FG36928, AC-13711, BS-42296, Guanidine nitrate [UN1467]  [Oxidizer], G0164, NS00078336, D90721, Q411523
Theoretical properties:
molecular_formula: CH6N4O3
molecular_weight: 122.08 g/mol
exact_mass: 122.04399007 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 142 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
physical_state: Crystalline powder
color: Crystalline powder
boiling_point: Decomposes at boiling point
melting_point: 214 °C
density: 1.436 g/cm³
solubility: Sol in 10 parts water; sol in alcohol
Descriptions:
wikipedia: Guanidine nitrate is the chemical compound with the formula CH5N3·HNO3 (linear formula NH2C(=NH)NH2·HNO3).  It is a colorless, water-soluble salt.  It is produced on a large scale and finds use as precursor for nitroguanidine, fuel in pyrotechnics  and gas generators.  Its correct name is guanidinium nitrate, but the colloquial term guanidine nitrate is widely used.
Compound: MBDB
SMILES: O1c2c(ccc(c2)CC(NC)CC)OC1
InChIKey: USWVWJSAJAEEHQ-UHFFFAOYSA-N
Synonyms: MBDB, 103818-46-8, N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine, RefChem:163677, N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine, 135795-90-3, 1-(1,3-benzodioxol-5-yl)-N-methylbutan-2-amine, Eden, Methyl-j, 1,3-Benzodioxolyl-N-methylbutanamine, E8HMQ4F9JQ, J360.170F, N-Methyl-1,3-benzodioxolylbutanamine, N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butylamine, DTXSID70894039, USWVWJSAJAEEHQ-UHFFFAOYSA-N, 1,3-Benzodioxole-5-ethanamine, alpha-ethyl-N-methyl-, UNII-E8HMQ4F9JQ, CHEMBL268689, SCHEMBL1740907, SCHEMBL29392313, [1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](methyl)amine, 1,3-Benzodioxole-5-ethanamine, alpha-ethyl-N-methyl-, (+-)-, NS00004365, C22786, Q416405, 1-(2H-1,3-Benzodioxol-5-yl)-N-methylbutan-2-amine, N-Methyl-alpha-ethyl-3,4-methylenedioxyphenethylamine, 3,4-methylenedioxy-N-methyl-alpha-ethylphenylethylamine, 1,3-BENZODIOXOLE-5-ETHANAMINE, .ALPHA.-ETHYL-N-METHYL-
Theoretical properties:
molecular_formula: C12H17NO2
molecular_weight: 207.27 g/mol
exact_mass: 207.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 30.5 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: MBDB, also known as N-methyl-1,3-benzodioxolylbutanamine or as 3,4-methylenedioxy-N-methyl-α-ethylphenylethylamine, is an entactogen of the phenethylamine, amphetamine, and phenylisobutylamine families related to MDMA. It is known by the nicknames "Eden" and "Methyl-J".
SMILES: O[C@H](C#CC#CC/C=C\CCCCCCC)C=C
InChIKey: UGJAEDFOKNAMQD-MQNTZWLQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: FALCARINOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Metamfepramone
SMILES: O=C(c1ccccc1)C(N(C)C)C
InChIKey: KBHMHROOFHVLBA-UHFFFAOYSA-N
Synonyms: Metamfepramone, Metamfepyramone, dimethylpropion, MG 559, n-methylephedrone, 15351-09-4, Metanfepramona, Dimepropion, 2-(Dimethylamino)propiophenone, Dimethylcathinone, Metamfepramonum, NSC-234706, J8.560J, DTXSID7057650, 04A0P12FH2, MG-559, DTXCID4031439, RefChem:156782, 239-384-1, 2-(dimethylamino)-1-phenylpropan-1-one, 1-Propanone, 2-(dimethylamino)-1-phenyl-, Propiophenone, 2-(dimethylamino)-, NSC 234706, .alpha.-Dimethylaminopropiophenone, Metamfepramona, Metamfepramonum [Latin], Metamfepramona [Spanish], Metamfepramonum [INN-Latin], Metanfepramona [INN-Spanish], alpha-Dimethylaminopropiophenone, EINECS 239-384-1, BRN 3197828, 2-(Dimethylamino)-1-phenyl-1-propanone, Metamfepramon, Metamfepyramon, UNII-04A0P12FH2, AI3-50560, Metamfepramone [INN:BAN:DCF], dimethylaminopropiophenone, 2-dimethylaminopropiophenone, METAMFEPRAMONE [MI], METAMFEPRAMONE [INN], 4-14-00-00143 (Beilstein Handbook Reference), SCHEMBL309430, METAMFEPRAMONE [WHO-DD], CHEMBL2105245, SCHEMBL27818447, CHEBI:134812, Tox21_113894, NSC234706, AKOS009983842, 2-dimethylamino-1-phenyl-propan-1-one, NCGC00261974-01, .ALPHA.-(DIMETHYLAMINO)PROPIOPHENONE, 2-(Dimethylamino)-1-phenyl-1-propanone #, 2-(DIMETHYLAMINO)-1-PHENYLPROPANONE, CAS-15351-09-4, BENZOYL-.ALPHA.-(DIMETHYLAMINO)ETHANE, NS00005764, SR-01000945255, Q6822988, SR-01000945255-1
Theoretical properties:
molecular_formula: C11H15NO
molecular_weight: 177.24 g/mol
exact_mass: 177.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Metamfepramone is an aromatic ketone.
chembl: METAMFEPRAMONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Metamfepramone (INN; also known as dimepropion (BAN), dimethylcathinone, and dimethylpropion) is a stimulant drug of the phenethylamine, and cathinone chemical classes. Dimethylcathinone was evaluated as an appetite suppressant and for the treatment of hypotension, but was never widely marketed.
It was used as a recreational drug in Israel under the name rakefet, but was made illegal in 2006.
Metamfepramone is metabolized to produce N-methylpseudoephedrine and methcathinone. It has also been found to be about 1.6 times less potent than methcathinone, making it roughly equipotent to cathinone itself.
Compound: GLUCARIC ACID
SMILES: O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: DSLZVSRJTYRBFB-LLEIAEIESA-N
Synonyms: GLUCARIC ACID, Glucosaccharic acid, (2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid, 25525-21-7, QLZ991V4A2, DTXSID501340165, Acid, Saccharic, D Glucaric Acid, L Gularic Acid, D Saccharic Acid, Levo Gularic Acid, RefChem:663092, GlyTouCan:G37845XB, CHEBI:17301, DTXCID201769580, G37845XB, 201-768-1, D-glucaric acid, Saccharic acid, 87-73-0, D-saccharic acid, D-glucarate, D-glucosaccharic acid, L-gularic acid, (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid, DL-Glucaric acid, saccharate, D-(+)-saccharic acid, D-saccharate, D-tetrahydroxyadipic acid, MFCD09752094, Glucaric acid, D-, 2S,3S,4S,5R-tetrahydroxy-hexanedioic acid, Calcium D-saccharate tetrahydrate, GKR, UNII-QLZ991V4A2, glucaric-acid, D-GLUCARIC ACID CALCIUM SALT TETRAHYDRATE, L-gularate, (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate, D-glucosaccharate, D-aGlucaric acid, D-Saccharic acid calcium salt, D-glucosaccharicacid, EINECS 201-768-1, D-tetrahydroxyadipate, D-(+)-saccharate, bmse000239, SCHEMBL5496, D-GLUCARIC ACID [MI], orb2802144, CHEMBL1794737, CHEBI:16002, DTXSID60859455, LMFA01170108, DB03603, MC04536, SY332289, CS-0456843, Glucosaccharic acid calcium salt tetrahydrate, NS00070008, C00818, D83869, F776779, Q424636, 52B6CA34-55ED-41A0-BE2A-45AABDC4DC81, BRD-K60150658-432-01-5
Theoretical properties:
molecular_formula: C6H10O8
molecular_weight: 210.14 g/mol
exact_mass: 210.03756727 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 14
topological_polar_surface_area: 156 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 912 mg/mL
Descriptions:
pubchem: D-glucaric acid is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.
chebi: The <small>D</small>-enantiomer of glucaric acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Saccharic acid or glucaric acid is a chemical compound with the formula C6H10O8. It is an aldaric acid, naturally occurring in fruits and vegetables.
The salts of saccharic acid are called saccharates or glucarates.
SMILES: O=C(/C=C(/O)\[C@@H](C[C@@H](C/C=C/[C@H]([C@@H](O)[C@H]([C@@H](O)C[C@H]1O[C@@]([C@@H]2O[C@@]([C@H](O)C)(C)CC2)(C)CC1)C)C)C)C)[C@H](C[C@H](C[C@@H](CCC(=O)O)C)C)C
InChIKey: PGHMRUGBZOYCAA-ZWOUUGCBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A very long-chain fatty acid that is docosa-10,16-dienoic acid which is substituted by methyl groups at positions 4, 6, 8, 12, 14, 18 and 20, by hydroxy groups at positions 11, 19 and 21, and by a (2',5-dimethyloctahydro-2,2'-bifuran-5-yl)ethanol group at position 21. An ionophore produced by <em>Streptomyces conglobatus</em>, it is used in research to raise the intracellular level of Ca<small><sup>2+</small></sup> and as a research tool to understand Ca<small><sup>2+</small></sup> transport across biological membranes.
Compound: 96096-55-8
SMILES: O(c1cc2c([nH]cc2CCN(C(C)C)C)cc1)C
InChIKey: HEDOODBJFVUQMS-UHFFFAOYSA-N
Synonyms: 96096-55-8, L0P1807EUY, 5-Methoxy-N-methyl,N-isopropyl tryptamine, 5-methoxy-N-methyl-N-(1-methylethyl)-1H-Indole-3-ethanamine, DTXSID90242114, RefChem:536716, DTXCID90164605, 695-060-3, 5-MeO-MiPT, 5-Methoxy-N-methyl-N-isopropyltryptamine, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylpropan-2-amine, 5-Methoxy-N-methyl-N-isopropyl Tryptamine, 5-Methoxy-N,N-methylisopropyltryptamine, Moxy, N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)-N-methylpropan-2-amine, UNII-L0P1807EUY, 5-Methoxy MiPT, CHEMBL172139, SCHEMBL2782171, SCHEMBL29365511, HEDOODBJFVUQMS-UHFFFAOYSA-N, BDBM707610, [2-(5-methoxy-1H-indol-3-yl)ethyl](methyl)(propan-2-yl)amine, 1H-Indole-3-ethanamine,5-methoxy-N-methyl-N-(1-methylethyl)-, WDA09655, AKOS015918822, PD020019, NS00017594, 5-METHOXY-N-ISOPROPYL-N-METHYLTRYPTAMINE, Q4412834, 1H-Indole-3-ethanamine, 5-methoxy-N-methyl-N-(1-methylethyl)-
Theoretical properties:
molecular_formula: C15H22N2O
molecular_weight: 246.35 g/mol
exact_mass: 246.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 28.3 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: 5-MeO-MiPT, also known as 5-methoxy-N-methyl-N-isopropyltryptamine or by its nickname Moxy, is an atypical psychedelic drug of the tryptamine and 5-methoxytryptamine families. It has unique and unusual effects compared to other psychedelic tryptamines. At low doses, its effects include stimulation, tactile and sexual enhancement, some MDMA-like entactogenic effects, and introspective and mild perceptual changes with few or no psychedelic visuals or time dilation, whereas at higher doses, it produces 5-MeO-DMT-like classical psychedelic effects. It is usually taken orally or smoked.
The drug acts as a non-selective serotonin receptor agonist, including of the serotonin 5-HT1A, 5-HT2A, and 5-HT2C receptors, among others. It is closely related in chemical structure and effects to 5-MeO-DiPT, and is also related to other tryptamines like 5-MeO-DMT, 4-HO-MiPT, and MiPT.
5-MeO-MiPT was first described in the literature by Alexander Shulgin and David Repke and colleagues in 1985. It was later described by Shulgin in greater detail in his 1997 book TiHKAL (Tryptamines I Have Known and Loved). Recreational use of 5-MeO-MiPT is significant but relatively rare. It is often used as a substitute for 5-MeO-DiPT, which has similar effects but was became a controlled substance in the United States in 2003. The Drug Enforcement Administration (DEA) proposed banning 5-MeO-MiPT as well in the 2020s, but later withdrew its proposal amid public opposition. 5-MeO-MiPT, under the developmental code name MSD-001, is being developed for the treatment of psychiatric disorders by Mindstate Design Labs and is in phase 1 clinical trials for this purpose as of 2025.