JAZL/ChemGist-CHON huggingface dataset:
Compound: 18949-81-0
SMILES: N(C1(c2ccccc2)CCCCC1)CCC
InChIKey: KHXNTQRMMGXPQW-UHFFFAOYSA-N
Synonyms: 18949-81-0, N-Propyl-1-phenylcyclohexylamine, Cyclohexanamine, 1-phenyl-N-propyl-, 6H9B5S0I6S, 1-Phenyl-n-propylcyclohexanamine, RefChem:1056331, PCPr, N-(1-phenylcyclohexyl)propanamine, 1-phenyl-N-propylcyclohexan-1-amine, UNII-6H9B5S0I6S, SCHEMBL30534232, DTXSID20172359, KHXNTQRMMGXPQW-UHFFFAOYSA-N, 1-Phenyl-n-propylcyclohexanamine #, n-(1-phenylcyclohexyl)-propanamine, N-(n-Propyl)-1-phenylcyclohexylamine, NS00018450, Q2490514
Theoretical properties:
molecular_formula: C15H23N
molecular_weight: 217.35 g/mol
exact_mass: 217.183049738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Arylcyclohexylamines, also known as arylcyclohexamines or arylcyclohexanamines, are a chemical class of pharmaceutical, designer, and experimental drugs.
Compound: DTXSID80982138
SMILES: N1C2Cc3c(cccc3)C(C2)CC1
InChIKey: NSLKFRGZLUIUKO-UHFFFAOYSA-N
Synonyms: DTXSID80982138, 575-19-9, (+-)-Benzomorphan, RefChem:1049026, DTXCID601409403, Benzomorphan, 1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine, 10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene, (A+/-)-Benzomorphan, SCHEMBL1193795, CHEMBL3229258, SCHEMBL29356865, Q4347102
Theoretical properties:
molecular_formula: C12H15N
molecular_weight: 173.25 g/mol
exact_mass: 173.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 12 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: Benzomorphan is a chemical compound that is the  base for a series of drugs which variably act on the sigma receptors and κ-opioid receptors, including the following compounds:

Some of these agents are used as analgesics, including pentazocine, phenazocine, dezocine, and eptazocine.
Compound: Benzazocine
SMILES: N=1C=Cc2c(cccc2)C=CC1
InChIKey: DMGLUDJTJZXMMG-UHFFFAOYSA-N
Synonyms: Benzazocine, SCHEMBL3225186, SCHEMBL3225189, Q6593502
Theoretical properties:
molecular_formula: C11H9N
molecular_weight: 155.20 g/mol
exact_mass: 155.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 12.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Benzazocine, also known as 3-benzoazocine, is a chemical compound. It consists of a benzene ring bound to an azocine ring. A related compound is benzomorphan.
Compound: SCHEMBL678413
SMILES: Oc1cc2c(C[C@H]3N(CC=C)CC[C@@]24[C@@H]3CCCC4)cc1
InChIKey: OZYUPQUCAUTOBP-QRQLOZEOSA-N
Synonyms: SCHEMBL678413
Theoretical properties:
molecular_formula: C19H25NO
molecular_weight: 283.4 g/mol
exact_mass: 283.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 11-keto Testosterone (CRM)
SMILES: O=C1C=C2C(C3C(=O)CC4(C(O)CCC4C3CC2)C)(C)CC1
InChIKey: WTPMRQZHJLJSBO-UHFFFAOYSA-N
Synonyms: 11-keto Testosterone (CRM), SCHEMBL142254, 17beta-Hydroxy-4-androstene-3,11-dione, PD044200, DB-052918, G92447
Theoretical properties:
molecular_formula: C19H26O3
molecular_weight: 302.4 g/mol
exact_mass: 302.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A 3-oxo Δ<small><sup>4</small></sup>-steroid that is testosterone carrying an additional oxo substituent at position 11.
Compound: 4-Phenylpiperidine
SMILES: N1CCC(c2ccccc2)CC1
InChIKey: UTBULQCHEUWJNV-UHFFFAOYSA-N
Synonyms: 4-Phenylpiperidine, 771-99-3, 8V8IM567WT, NSC-89743, DTXSID40227890, RefChem:100377, DTXCID90150381, 212-243-1, 4-Phenyl-piperidine, Piperidine, 4-phenyl-, MFCD00006002, 4-Phenyl piperidine, CHEMBL20969, 4-phenypiperdine, 4-phenyl piperidin, EINECS 212-243-1, NSC 89743, (4-phenyl)piperidine, 4-Phenylpiperidine, 97%, SCHEMBL4574, UNII-8V8IM567WT, SCHEMBL188584, SCHEMBL206905, SCHEMBL999284, orb3029285, SCHEMBL1806954, SCHEMBL2092662, SCHEMBL2268874, SCHEMBL3630517, SCHEMBL10412918, UTBULQCHEUWJNV-UHFFFAOYSA-, PDK0360, ALBB-005772, CS-D0605, NSC89743, STR04023, BDBM50007408, EBC-47316, SBB014484, STK500866, 4-phenyl-1,2,3,5-tetrahydropyridine, AKOS000208931, AB00564, FP36970, LF-0512, AC-23131, PD093543, SY005151, DB-031653, ST4026652, NS00037886, P1555, EN300-39947, F009826, Q4637198, InChI=1/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2
Theoretical properties:
molecular_formula: C11H15N
molecular_weight: 161.24 g/mol
exact_mass: 161.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 12 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: 4-Phenylpiperidine is a chemical compound. It features a benzene ring bound to a piperidine ring. 
4-Phenylpiperidine is the base structure for a variety of opioids, such as pethidine (meperidine), ketobemidone, alvimopan, loperamide, and diphenoxylate.
Compound: 4-Phenylazepane
SMILES: N1CCC(c2ccccc2)CCC1
InChIKey: AHKQOPMYYACTFC-UHFFFAOYSA-N
Synonyms: 4-Phenylazepane, DTXSID00993988, NSC 400455, RefChem:526392, DTXCID701421028, 73252-01-4, 4-PHENYL-AZEPANE, MFCD08060059, NSC400455, 1H-Azepine, hexahydro-4-phenyl-, (4S)-, 4-phenyl-perhydro-azepine, SCHEMBL694970, F2184-0219, orb3026169, SCHEMBL1366490, SCHEMBL2300489, AHKQOPMYYACTFC-UHFFFAOYSA-N, 4-Phenylazepane hydrochloride (1:1), AKOS009493114, SB38490, AS-47880, DB-013504, EN300-66433, VU0490385-1, F16666, F228093, Q4637194, Z425362306
Theoretical properties:
molecular_formula: C12H17N
molecular_weight: 175.27 g/mol
exact_mass: 175.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-Phenylazepane, also known as phenazepane, is a chemical compound.
It is the base structure in a series of opioid analgesics, including:

Ethoheptazine
Metheptazine
Metethoheptazine
Proheptazine
Meptazinol, another opioid analgesic, is a 3-phenylazepane derivative.
Compound: 174643-75-5
SMILES: O(C(c1ccccc1)c2ccccc2)CCC3CCN(Cc4ccccc4)CC3
InChIKey: WRSJONWBAYSODC-UHFFFAOYSA-N
Synonyms: 174643-75-5, 1-Benzyl-4-(2-(diphenylmethoxy)ethyl)piperidine, CHEMBL338733, 1-benzyl-4-[2-(diphenylmethoxy)ethyl]piperidine, 4-(2-(Diphenylmethoxy)ethyl)-1-(phenylmethyl)piperidine, 4-[2-(diphenylmethoxy)ethyl]-1-(phenylmethyl)piperidine, N3ZVN378F4, SCHEMBL1239701, DTXSID80433271, BDBM50049362, ICX5609014, 4-(2-Benzhydryloxy-ethyl)-1-benzyl-piperidine, Q4545769, Piperidine, 4-(2-(diphenylmethoxy)ethyl)-1-(phenylmethyl)-
Theoretical properties:
molecular_formula: C27H31NO
molecular_weight: 385.5 g/mol
exact_mass: 385.240564612 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 29
topological_polar_surface_area: 12.5 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: 1-Benzyl-4-[2-(diphenylmethoxy)ethyl]piperidine is a stimulant of the piperidine class which acts as a potent and selective dopamine reuptake inhibitor. It is closely related to vanoxerine and GBR-12,935, which in contrast are piperazines.
Compound: beta-lysine
SMILES: O=C(O)CC(N)CCCN
InChIKey: QKEWQOJCHPFEAF-UHFFFAOYSA-N
Synonyms: beta-lysine, 3,6-Diaminohexanoic acid, 4299-56-3, 57PAY56Q9J, DTXSID20962838, RefChem:119446, DTXCID001390622, Isolysine, 3,6-diamino-Hexanoic acid, Hexanoic acid, 3,6-diamino-, ss-Lysine, ISOLYSIN, (+/-)-ss-Lysine, 3,6-Diaminohexanoicacid, .BETA.-LYSINE, UNII-57PAY56Q9J, SCHEMBL159650, orb1698886, CHEMBL5222185, GLXC-21796, AKOS006341734, (+-)-3,6-DIAMINO-HEXANOIC ACID, EN300-719134, Q2930104
Theoretical properties:
molecular_formula: C6H14N2O2
molecular_weight: 146.19 g/mol
exact_mass: 146.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 10
topological_polar_surface_area: 89.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 6-positions and (<i>S</i>)-configuration.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: β-Lysine (3,6-diaminohexanoic acid) is an amino acid produced by platelets during coagulation and is directly antibacterial by causing lysis of many Gram positive bacteria by acting as a cationic detergent.
Compound: 3-Deoxyglucosone
SMILES: O=C(C=O)C[C@H](O)[C@H](O)CO
InChIKey: ZGCHLOWZNKRZSN-NTSWFWBYSA-N
Synonyms: 3-Deoxyglucosone, 4084-27-9, 3-Deoxy-D-glucosone, 3-Deoxy-D-erythro-hexos-2-ulose, 2-Keto-3-deoxyglucose, 3-deoxy-D-erythro-hexosulose, D-erythro-Hexos-2-ulose, 3-deoxy-, EXV5374VEY, CHEBI:60777, DTXSID00193820, RefChem:501059, DTXCID40116311, 811-252-3, D-3-Deoxyglucosone, (4S,5R)-4,5,6-trihydroxy-2-oxohexanal, 3-deoxy-2-ketoglucose, 3-deoxy-erythro-hexos-2-ulose, 30382-30-0, 3-deoxy Glucosone, CCRIS 4272, 3-Deoxy-erythro-hexosulose, erythro-Hexosulose, 3-deoxy-, D-erythro-Hexosulose, 3-deoxy-, 3-deoxyglucosulose, UNII-EXV5374VEY, orb1706302, SCHEMBL5048894, ZGCHLOWZNKRZSN-NTSWFWBYSA-N, HY-N7426, MSK012201, AKOS030253181, MD06669, DA-52281, (4S,5R)-4,5,6-trihydroxy-2-oxo-hexanal, CS-0119604, C22311, G13046, Q4634133, 0797E864-9E7E-48FF-A385-2CCDC0C15AB6
Theoretical properties:
molecular_formula: C6H10O5
molecular_weight: 162.14 g/mol
exact_mass: 162.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 11
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-deoxyglucosone is a deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position. It is a deoxyglucose and a deoxyketohexose.
chebi: A deoxyketohexose comprising the open-chain form of <small>D</small>-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position.
wikipedia: 3-Deoxyglucosone (3DG) is a sugar that is notable because it is a marker for diabetes. 3DG reacts with protein to form advanced glycation end-products (AGEs), which contribute to diseases such as the vascular complications of diabetes, atherosclerosis, hypertension, Alzheimer's disease, inflammation, and aging.
Compound: 3-deoxy Glucosone
SMILES: O=C(C=O)CC(O)C(O)CO
InChIKey: ZGCHLOWZNKRZSN-UHFFFAOYSA-N
Synonyms: 3-deoxy Glucosone, SCHEMBL624956
Theoretical properties:
molecular_formula: C6H10O5
molecular_weight: 162.14 g/mol
exact_mass: 162.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 11
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A deoxyketohexose comprising the open-chain form of <small>D</small>-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position.
wikipedia: 3-Deoxyglucosone (3DG) is a sugar that is notable because it is a marker for diabetes. 3DG reacts with protein to form advanced glycation end-products (AGEs), which contribute to diseases such as the vascular complications of diabetes, atherosclerosis, hypertension, Alzheimer's disease, inflammation, and aging.
Compound: Allyl acetate
SMILES: O=C(OCC=C)C
InChIKey: FWZUNOYOVVKUNF-UHFFFAOYSA-N
Synonyms: Allyl acetate, 591-87-7, 3-Acetoxypropene, Acetic acid, 2-propenyl ester, 3-Acetoxy-1-propene, ACETIC ACID, ALLYL ESTER, 2-Propenyl methanoate, DTXSID9024437, E4U5E5990I, NSC-7612, DTXCID904437, RefChem:554845, 209-734-8, prop-2-enyl acetate, 2-Propenyl ethanoate, prop-2-en-1-yl acetate, NSC 7612, MFCD00008721, Allyl acetate, 99%, Acetic acid, 2-propen-1-yl ester, 29467-34-3, HSDB 2697, 2-Propen-1-ol acetate, Acetic Acid Allyl Ester, EINECS 209-734-8, UN2333, BRN 1742050, UNII-E4U5E5990I, acetic acid prop-2-enyl ester, AI3-22625, AllOAc, Fudosteine Impurity 46, 1-Propen-2-ol acetate, ALLYL ACETATE [MI], SCHEMBL64376, ghl.PD_Mitscher_leg0.414, 4-02-00-00180 (Beilstein Handbook Reference), SCHEMBL251513, WLN: 1VO2U1, SCHEMBL3143743, SCHEMBL4175492, SCHEMBL9453417, CHEMBL1890774, SCHEMBL11466157, 2-Propenyl ester of acetic acid, NSC7612, CH2=C(CH3)OC(=O)CH3, Tox21_200335, STL280512, AKOS015841096, AT33085, UN 2333, ACETIC ACID, ALLYL ESTER [HSDB], NCGC00091489-01, NCGC00091489-02, NCGC00257889-01, CAS-591-87-7, DB-072600, A0020, NS00022453, Allyl acetate [UN2333]  [Flammable liquid], F099570, Q4488673, InChI=1/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H
Theoretical properties:
molecular_formula: C5H8O2
molecular_weight: 100.12 g/mol
exact_mass: 100.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
odor: ACRID AT HIGH LEVELS
boiling_point: 103.5 °C
melting_point: Freezing point: -96 °C
density: 0.9275 g/cu cm at 20 °C
solubility: Soluble in acetone; miscible in ethanol and ethyl ether.
flash_point: 72 °F (NFPA, 2010)
vapor_pressure: 27.2 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Allyl acetate is an organic compound with formula C3H5OC(O)CH3.  This colourless liquid is a precursor to especially allyl alcohol, which is a useful industrial intermediate.  It is the acetate ester of allyl alcohol.
Compound: 1-(2-phenylethyl)pyrrolidine
SMILES: N1(CCCC1)CCc2ccccc2
InChIKey: KLUCWWVQVUXBSE-UHFFFAOYSA-N
Synonyms: 1-(2-phenylethyl)pyrrolidine, Phenylethylpyrrolidine, 6908-75-4, Pyrrolidine, 1-(2-phenylethyl)-, CHEMBL2030635, MFCD00958609, 6273-83-2, 1-phenethylpyrrolidine, NSC-35686, N-Phenethylpyrrolidine, N-phenylethylpyrrolidine, WKH6XT5AZ7, Pyrrolidine, 1-phenethyl-, SCHEMBL945418, SCHEMBL2461181, SCHEMBL2587783, SCHEMBL2876271, SCHEMBL6397596, SCHEMBL12076753, DTXSID701029426, ALBB-034854, BDBM50384290, AKOS037645441, NCGC00184237-01, AS-60783, D95994, AE-018/31860030, Q7181430
Theoretical properties:
molecular_formula: C12H17N
molecular_weight: 175.27 g/mol
exact_mass: 175.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 3.2 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: 1-(2-Phenylethyl)pyrrolidine (PEP) is a chemical compound of the phenethylamine family. It is an analogue of 2-phenylethylamine where the amine has been replaced by a pyrrolidine ring.
Compound: MDMAT
SMILES: O1c2c(cc3CCC(Cc3c2)NC)OC1
InChIKey: MTRLJTZQUZHTJI-UHFFFAOYSA-N
Synonyms: MDMAT, Z6RFA2LBQ9, 6,7-Methylenedioxy-N-methyl-2-aminotetralin, 744959-77-1, 5,6,7,8-Tetrahydro-N-methylnaphtho(2,3-d)-1,3-dioxol-6-amine, Naphtho(2,3-d)-1,3-dioxol-6-amine, 5,6,7,8-tetrahydro-N-methyl-, RefChem:156160, 34620-52-5, UNII-Z6RFA2LBQ9, N-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-amine, 5,6,7,8-tetrahydro-N-methylnaphtho[2,3-d][1,3]dioxol-6-amine, SCHEMBL10858087, SCHEMBL29462267, DTXSID80632929, MTRLJTZQUZHTJI-UHFFFAOYSA-N, NSC788831, AKOS015904587, NSC-788831, DB-069040, DB-074831, Q6715162, 2-methylamino-6,7-methylenedioxy-1,2,3,4-tetra-hydronaphthalene, N-Methyl-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxol-6-amine, N-Methyl-5,6,7,8-tetrahydro-2H-naphtho[2,3-d][1,3]dioxol-6-amine
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: 1
heavy_atom_count: 15
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MDMAT, also known as 6,7-methylenedioxy-N-methyl-2-aminotetralin, is a serotonin releasing agent (SRA) and possible entactogen of the 2-aminotetralin family. It is the N-methylated derivative of MDAT, similarly to the relationship of MDMA to MDA. It has been theorized to have less long-term neurotoxicity and less hallucinogenic effects than other MDxx derivatives, but no formal scientific research has been conducted specifically on MDMAT.
Compound: 15402-84-3
SMILES: O(c1c(cccc1)CC(N)C)C
InChIKey: VBAHFEPKESUPDE-UHFFFAOYSA-N
Synonyms: 15402-84-3, 2-Methoxyamphetamine, N-Desmethylmethoxyphenamine, NDMP, RefChem:910013, HCl of N-desmethylmethoxyphenamine, sulfate (2:1) of N-desmethylmethoxyphenamine, 1-(2-methoxyphenyl)propan-2-amine, o-Methoxyamphetamine, 2-(2-Methoxy-phenyl)-1-methyl-ethylamine, 2-Methoxy-alpha-methylbenzeneethanamine, Benzeneethanamine, 2-methoxy-alpha-methyl-, CHEMBL16451, 5344-61-6, 1-(2-Methoxyphenyl)-2-aminopropane, (R)-1-(2-methoxyphenyl)propan-2-amine, (S)-1-(2-methoxyphenyl)propan-2-amine, Orthoxine Impurity 1, 1-(2-METHOXYPHENYL)-2-PROPYLAMINE, N-Demethylmethoxyphenamine, 8NC8ZCZ6JE, (d,l)-2-Methoxyamphetamine, Methoxyphenamine, N-desmethyl, SCHEMBL266563, o-Methoxy(phenylisopropyl)amine, 2-Methoxy(phenylisopropyl)amine, o-Methoxy-a-methylphenethylamine, SCHEMBL30249073, DTXSID80934899, VBAHFEPKESUPDE-UHFFFAOYSA-N, HMS1704D01, 1-(2-methoxyphenyl)prop-2-ylamine, 1-(2-Methoxyphenyl)-2-propanamine, 2-Amino-1-(o-methoxyphenyl)propane, 2-Amino-1-(2-methoxyphenyl)propane, 2-Methoxy-|A-methylbenzeneethanamine, BDBM50024208, AKOS000163157, AKOS016843310, MB01561, FN182365, NCI60_000307, PD046959, DB-345193, NS00018416, ST50257870, Benzeneethanamine, 2-methoxy-.alpha.-methyl-, 2-(2-Methoxy-phenyl)-1-methyl-ethylamine(OMA), (+/-)2-(2-Methoxy-phenyl)-1-methyl-ethylamine, Q4596896, Phenethylamine, o-methoxy-a-methyl- (6CI,7CI,8CI)
Theoretical properties:
molecular_formula: C10H15NO
molecular_weight: 165.23 g/mol
exact_mass: 165.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 35.3 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: 2-Methoxyamphetamine (2-MA), also known as ortho-methoxyamphetamine (OMA), is a drug of the amphetamine family. It is substantially weaker in inhibiting the reuptake of and inducing the release of the monoamine neurotransmitters compared to related agents such as amphetamine, MMA, and PMA, and may instead act as a β-adrenergic receptor agonist similarly to its N-methylated analogue methoxyphenamine. The drug also shows relatively weak affinity for serotonin receptors, including the serotonin 5-HT1 and 5-HT2 receptors (Ki = 3,500 nM and 8,130 nM, respectively). 2-MA fully substitutes for dextroamphetamine in rodent drug discrimination tests.
Compound: Beta-Phenylmethamphetamine
SMILES: N(C(C(c1ccccc1)c2ccccc2)C)C
InChIKey: YZFPOMOQFPMBPK-UHFFFAOYSA-N
Synonyms: Beta-Phenylmethamphetamine, 13B0I1EGF7, 768295-94-9, Benzeneethanamine, N,alpha-dimethyl-beta-phenyl-, RefChem:1090208, N,alpha-Dimethyl-beta-phenylbenzeneethanamine, N-methyl-1,1-diphenylpropan-2-amine, UNII-13B0I1EGF7, N,alpha-Dimethyl-beta-phenyl-phenethylamine, DTXSID70276795, .BETA.-PHENYLMETHAMPHETAMINE, AKOS000127233, Q4897189, N,.ALPHA.-DIMETHYL-.BETA.-PHENYL-PHENETHYLAMINE, BENZENEETHANAMINE, N,.ALPHA.-DIMETHYL-.BETA.-PHENYL-
Theoretical properties:
molecular_formula: C16H19N
molecular_weight: 225.33 g/mol
exact_mass: 225.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: β-Phenylmethamphetamine (N,α-dimethyl-β-phenyl-phenethylamine) is a potent and long lasting stimulant drug.
Compound: Doliracetam
SMILES: O=C1N(c2ccccc2C1c3ccccc3)CC(=O)N
InChIKey: MVZYGLQQNPFARE-UHFFFAOYSA-N
Synonyms: Doliracetam, 84901-45-1, Doliracetam [INN], N70177JQTB, UNII-N70177JQTB, 2-(2-oxo-3-phenyl-3H-indol-1-yl)acetamide, SCHEMBL2110097, CHEMBL2106519, DTXSID20868846, (+-)-2-Oxo-3-phenyl-1-indolineacetamide, (- )-2-Oxo-3-phenyl-1-indolineacetamide., NS00123616, (+/-)-2-OXO-3-PHENYL-1-INDOLINEACETAMIDE, Q5289146, 2-(2-Oxo-3-phenyl-2,3-dihydro-1H-indol-1-yl)acetamide
Theoretical properties:
molecular_formula: C16H14N2O2
molecular_weight: 266.29 g/mol
exact_mass: 266.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 63.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DOLIRACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Doliracetam is a nootropic drug (cognition enhancer) from the racetam family used in treatment of
epilepsy.
According to the Hoechst patent title, it has neuroanabolic action.
Compound: Dupracetam
SMILES: O=C1N(CCC1)CC(=O)NNC(=O)CN2C(=O)CCC2
InChIKey: YPUPYVWSTBYCBY-UHFFFAOYSA-N
Synonyms: Dupracetam, 59776-90-8, Dupracetamum, BVM2UGN450, DTXSID40975187, 1,2-bis(2-oxopyrrolidinylacetyl)hydrazine, RefChem:910173, DTXCID801402596, 2-Oxo-1-pyrrolidineacetic acid 2-(2-(2-oxo-1-pyrrolidinyl)acetyl)hydrazide, 261-927-6, Dupracetam [INN], 2-(2-oxopyrrolidin-1-yl)-N'-[2-(2-oxopyrrolidin-1-yl)acetyl]acetohydrazide, 2-(2-Oxopyrrolidin-1-yl)-N'-(2-(2-oxopyrrolidin-1-yl)acetyl)acetohydrazide, Dupracetamum [INN-Latin], UNII-BVM2UGN450, Dupracetam [INN-Spanish, French], EINECS 261-927-6, 2-(2-oxopyrrolidin-1-yl)-n'-[(2-oxopyrrolidin-1-yl)acetyl]acetohydrazide, SCHEMBL1814646, CHEMBL2104359, YPUPYVWSTBYCBY-UHFFFAOYSA-N, NS00056367, 1,2-Bis((2-oxo-1-pyrrolidinyl)acetyl)hydrazine, Q5316057
Theoretical properties:
molecular_formula: C12H18N4O4
molecular_weight: 282.30 g/mol
exact_mass: 282.13280507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 98.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DUPRACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dupracetam is a nootropic drug from the racetam family.
One of its metabolites, 1-Methylhydantoin, displays renal toxicity in high doses.