JAZL/ChemGist-CHON huggingface dataset:
Compound: Methyl vinyl ether
SMILES: O(C=C)C
InChIKey: XJRBAMWJDBPFIM-UHFFFAOYSA-N
Synonyms: Methyl vinyl ether, VINYL METHYL ETHER, 107-25-5, Methoxyethylene, Ether, methyl vinyl, 1-Methoxyethylene, Agrisynth MVE, Ether, ethenyl methyl, CCRIS 8972, HSDB 1033, EINECS 203-475-4, UNII-G2OHX46576, G2OHX46576, EC 203-475-4, RefChem:7791, VINYL METHYL ETHER, STABILIZED, 203-475-4, Methoxyethene, Ethene, methoxy-, METHYL VINYL ETHER-D6, METHYL VINYL ETHER (METHYL-D3), MFCD00161528, 68473-30-3, methylvinyl ether, UN1087, vinylmethyl ether, Gantrez M, Texapret WL, Lutonal M40, Gantrez M093, Gantrez M154, Gantrez M555, Lutonal M 40, Lutonal M-40, Gantrez M 093, Gantrez M 094, Gantrez M 154, Gantrez M 574, Gantrez M-094, Gantre M-154, CH2=CHOCH3, SCHEMBL16775, SCHEMBL93811, Vinyl methyl ether, inhibited, SCHEMBL299551, SCHEMBL303922, SCHEMBL675953, SCHEMBL2940091, SCHEMBL3950605, SCHEMBL4635285, SCHEMBL7601555, SCHEMBL8909914, DTXSID4026761, SCHEMBL10250461, VINYL METHYL ETHER [HSDB], JAA00309, NSC137646, AKOS007930016, NSC-137646, UN 1087, DB-040745, NS00004314, InChI=1/C3H6O/c1-3-4-2/h3H,1H2,2H, Q904476, Vinyl methyl ether, inhibited [UN1087]  [Flammable gas]
Theoretical properties:
molecular_formula: C3H6O
molecular_weight: 58.08 g/mol
exact_mass: 58.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 4
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless, compressed gas or colorless liquid
color: Colorless, compressed gas or colorless liquid
odor: Sweet, pleasant
boiling_point: 41.9 °F at 760 mmHg (USCG, 1999)
melting_point: -188 °F (USCG, 1999)
density: 0.777 at 32 °F (USCG, 1999) - Less dense than water; will float
solubility: In water, 0.97 wt% /15,000 mg/L/ at 20 °C
flash_point: -69 °F (USCG, 1999)
vapor_pressure: 1316.0 [mmHg]
Descriptions:
wikipedia: Methyl vinyl ether is an organic compound with the chemical formula CH3OCH=CH2. A colorless gas, it is the simplest enol ether. It is used as a synthetic building block, as is the related compound ethyl vinyl ether (a liquid at room temperature).
Compound: 5alpha-androst-2-ene-17-one
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(CC=CC4)CC3)C)CC2)CC1)C
InChIKey: ISJVDMWNISUFRJ-HQEMIIEJSA-N
Synonyms: 5alpha-androst-2-ene-17-one, 5.alpha.-Androst-2-en-17-one, Androst-2-en-17-one, (5.alpha.)-, (8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one, Androst-2-en-17-one #, SCHEMBL4584277, ISJVDMWNISUFRJ-HQEMIIEJSA-N, AKOS015966721, DB-008990, Q4641512
Theoretical properties:
molecular_formula: C19H28O
molecular_weight: 272.4 g/mol
exact_mass: 272.214015512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Desoxymethyltestosterone (DMT), known by the nicknames Madol and Pheraplex, is a synthetic and orally active anabolic–androgenic steroid (AAS) and a 17α-methylated derivative of dihydrotestosterone (DHT) which was never marketed for medical use. It was one of the first designer steroids to be marketed as a performance-enhancing drug to athletes and bodybuilders.
Desoxymethyltestosterone is sometimes abbreviated as DMT, though it should not be confused with the hallucinogen dimethyltryptamine, which is also known by the same acronym.
Compound: JWH-251
SMILES: O=C(c1c2c(cccc2)n(c1)CCCCC)Cc3c(cccc3)C
InChIKey: YBIPNGRKUAVSBG-UHFFFAOYSA-N
Synonyms: JWH-251, 864445-39-6, 55H9NDH32M, 2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone, DTXSID80235555, RefChem:150690, DTXCID10158046, 1-Pentyl-3-(2-methylphenylacetyl)indole, JWH 251, UNII-55H9NDH32M, 2-(2-methylphenyl)-1-(1-pentylindol-3-yl)ethanone, CHEMBL364820, 1-(1-pentyl-1H-indol-3-yl)-2-o-tolylethanone, SCHEMBL2473611, 1-(1-pentyl-1H-indol-3-yl)-2-(o-tolyl)ethan-1-one, SCHEMBL29387464, SCHEMBL29410255, YBIPNGRKUAVSBG-UHFFFAOYSA-N, 2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one, BDBM50170339, AKOS040752217, CCG-208751, CJ175178, NS00017655, 1-(1-Pentyl-1H-indol-3-yl)-2-o-tolyl-ethanone, Q6109220, Ethanone, 2-(2-methylphenyl)-1-(1-pentyl-1H-indol-3-yl)-, Ethanone, 2-(2-methylphenyl)-1-(1-pentyl-1H-indol-3-yl)-; 2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone; JWH 251; JWH-251; 2-(2-Methylphenyl)-1-(1-pentylindol-3-yl)ethanone
Theoretical properties:
molecular_formula: C22H25NO
molecular_weight: 319.4 g/mol
exact_mass: 319.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 22 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: JWH-251 (1-pentyl-3-(2-methylphenylacetyl)indole) is a synthetic cannabinoid from the phenylacetylindole family, which acts as a cannabinoid agonist with about five times selectivity for CB1 with a Ki of 29 nM and 146 nM at CB2. Similar to the related 2'-methoxy compound JWH-250, the 2'-chloro compound JWH-203, and the 2'-bromo compound JWH-249, JWH-251 has a phenylacetyl group in place of the naphthoyl ring used in most aminoalkylindole cannabinoid compounds.
In the United States, all CB1 receptor agonists of the 3-phenylacetylindole class such as JWH-251 are Schedule I Controlled Substances.
Compound: Cannabidiol hydroxyquinone
SMILES: O=C1C(O)=C(C(=O)C=C1CCCCC)[C@@H]2C=C(CC[C@H]2C(=C)C)C
InChIKey: WDXXEUARVHTWQF-DLBZAZTESA-N
Synonyms: Cannabidiol hydroxyquinone, 137252-25-6, CBDHQ, HU331, I7Q196L4AU, DTXSID10929758, 2,5-Cyclohexadiene-1,4-dione, 3-hydroxy-2-(3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, (1R-trans)-, RefChem:788539, DTXCID101514865, 3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione, HU-331, HU 331, 3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione, CHEMBL4635276, VCE 004, UNII-I7Q196L4AU, orb2299400, SCHEMBL13609377, CHEBI:197014, HMS3649F22, Cannabidiol hydroxyquinone (CBDHQ), BDBM50541572, AKOS030241459, CCG-208732, FC19668, FS-7319, 3-HYDROXY-2-[(1R,6R)-3-METHYL-6-(1-METHYLETHENYL)-2-CYCLOHEXENE-1-YL]-5-PENTYL-2,5-CYCLOHEXADIENE-1,4-DIONE, CS-0028434, H62820, SR-01000946715, Q3825917, SR-01000946715-1, Cannabidiol hydroxyquinone (CBDHQ) 100 microg/mL in Acetonitrile, Cannabidiol hydroxyquinone (CBDHQ) 1000 microg/mL in Acetonitrile, (1'R,6'R)-6-Hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)[[1,1'-bi(cyclohexane)]-2',3,6-triene]-2,5-dione, 2,5-CYCLOHEXADIENE-1,4-DIONE, 3-HYDROXY-2-((1R,6R)-3-METHYL-6-(1-METHYLETHENYL)-2-CYCLOHEXEN-1-YL)-5-PENTYL-
Theoretical properties:
molecular_formula: C21H28O3
molecular_weight: 328.4 g/mol
exact_mass: 328.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: HU-331 is a prenylquinone.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Ethane, azido-
SMILES: [N+](=NCC)=[N-]
InChIKey: UCSVJZQSZZAKLD-UHFFFAOYSA-N
Synonyms: Ethane, azido-, 871-31-8, DTXSID20236127, RefChem:138133, DTXCID20158618, Azidoethane, Ethyl azide, CH3CH2NNN, EtN3, SCHEMBL13438322, SCHEMBL14918352, SCHEMBL16932582, UCSVJZQSZZAKLD-UHFFFAOYSA-N, AKOS010633363, EN300-273071, Q2814414
Theoretical properties:
molecular_formula: C2H5N3
molecular_weight: 71.08 g/mol
exact_mass: 71.048347172 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 14.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: An organic azide is an organic compound that contains an azide (–N3) functional group. Because of the hazards associated with their use, few azides are used commercially although they exhibit interesting reactivity for researchers. Low molecular weight azides are considered especially hazardous and are avoided. In the research laboratory, azides are precursors to amines. They are also popular for their participation in the "click reaction" between an azide and an alkyne and in Staudinger ligation. These two reactions are generally quite reliable, lending themselves to combinatorial chemistry.
Compound: 1-Azidopropane
SMILES: [N+](=NCCC)=[N-]
InChIKey: TVPPZASKIXGUJQ-UHFFFAOYSA-N
Synonyms: 1-Azidopropane, N-Propyl azide, 22293-25-0, DTXSID60496682, RefChem:1054877, DTXCID60447492, propyl azide, Propane, 1-azido-, 1-Azido propane, TKS92J6VGG, SCHEMBL13447431, SCHEMBL13730700, SCHEMBL18954331, SCHEMBL21693842, SCHEMBL27511703, TVPPZASKIXGUJQ-UHFFFAOYSA-N, AKOS010630666, Q6951400, F8882-5549
Theoretical properties:
molecular_formula: C3H7N3
molecular_weight: 85.11 g/mol
exact_mass: 85.063997236 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 6
topological_polar_surface_area: 14.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: n-Propyl azide is an organic compound with the formula CH3CH2CH2N3. A white solid, it is a simple organic azide.
n-Propyl azide has been used in the laboratory synthesis of pharmaceutical drug candidates.
Compound: 1,1,1-ETHANETRIOL
SMILES: OC(O)(O)C
InChIKey: MAYUCBCSAVDUKG-UHFFFAOYSA-N
Synonyms: 1,1,1-ETHANETRIOL, 463-83-2, RefChem:212927, Orthoessig, trihydroxymethylmethane, SCHEMBL95724, SCHEMBL95726, SCHEMBL1301286, SCHEMBL1953274, SCHEMBL5831205, MAYUCBCSAVDUKG-UHFFFAOYSA-N, DTXSID101029654, AKOS006286423, Q7104402, 1,1,1-ETHANETRIOL, 463-83-2, Orthoacetic acid, Orthoformic acid [MI], AGN-PC-0CQSLL, UNII-WIU6G972U6, CTK1D8627, AKOS006286423, AG-F-59492
Theoretical properties:
molecular_formula: C2H6O3
molecular_weight: 78.07 g/mol
exact_mass: 78.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 4-Methylethcathinone
SMILES: O=C(c1ccc(C)cc1)C(NCC)C
InChIKey: ZOXZWYWOECCBSH-UHFFFAOYSA-N
Synonyms: 4-Methylethcathinone, 4-MEC, 1225617-18-4, DEA No. 1249, 4-methyl-N-ethyl-cathinone, 4'-methyl-N-ethylmethcathinone, 9665W17SH3, 1-Propanone, 2-(ethylamino)-1-(4-methylphenyl)-, J2.929.922F, DTXSID001016901, 4-MEC compound, RefChem:99880, DTXCID401475090, UNII-9665W17SH3, 2-(ethylamino)-1-(4-methylphenyl)propan-1-one, NRG-2, 2-(Ethylamino)-1-(4-methylphenyl)-1-propanone, 4 Methyl N-ethylcathinone, 4-methylethcathinone (4-MEC), SCHEMBL20472234, CHEBI:168695, ZOXZWYWOECCBSH-UHFFFAOYSA-N, PD046854, (+/-)-4'-METHYL-N-ETHYLCATHINONE, NS00007248, 2-Ethylamino-1-(4-methylphenyl)propan-1-one, C22707, Q4637173
Theoretical properties:
molecular_formula: C12H17NO
molecular_weight: 191.27 g/mol
exact_mass: 191.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4 Methyl N-ethylcathinone is an aromatic ketone.
wikipedia: 4-Methylethcathinone or 4-MEC is a chemical that bears a chemical resemblance to mephedrone.  Due to its similarity to mephedrone, it is thought to be a stimulant and entactogen drug of the phenethylamine, amphetamine, and cathinone chemical classes. It has been marketed alone or in mixtures with other substituted cathinones under the name "NRG-2", although other blends such as "NRG-1" may have been more ambiguous with their ingredients.
4-MEC is reported to have been used as the active ingredient in fake "Ecstasy" pills in some countries such as New Zealand.
Compound: BK-MDA
SMILES: O=C(c1cc2OCOc2cc1)C(N)C
InChIKey: XDEZOLVDJWWXRG-UHFFFAOYSA-N
Synonyms: BK-MDA, amylone, Nitrilone, betaK-Mda, UNII-K0XHQ9FYT3, K0XHQ9FYT3, 2-Amino-1-(1,3-benzodioxol-5-yl)-1-propanone, J899.631H, 2-Amino-1-(3,4-methylenedioxyphenyl)propan-1-one, 1-Propanone, 2-amino-1-(1,3-benzodioxol-5-yl)-, 3,4-methylenedioxycathinone, .BETA.K-MDA, RefChem:120580, 2-amino-1-(2H-1,3-benzodioxol-5-yl)propan-1-one, 80535-73-5, 2-amino-1-(1,3-dioxaindan-5-yl)propan-1-one, MDC, 2-amino-1-(1,3-benzodioxol-5-yl)propan-1-one, SCHEMBL29463151, DTXSID801029655, AKOS022272243, DB12809, EN300-1995935, Q6823978
Theoretical properties:
molecular_formula: C10H11NO3
molecular_weight: 193.20 g/mol
exact_mass: 193.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 61.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3,4-Methylenedioxyamphetamine (MDA) is an entactogen, stimulant, and psychedelic drug of the amphetamine and MDxx families that is encountered mainly as a recreational drug. It is usually taken orally.
In terms of its pharmacology, MDA is a serotonin–norepinephrine–dopamine releasing agent (SNDRA) and a serotonin 5-HT2 receptor agonist, including of the serotonin 5-HT2A receptor. It has a duration of 5 to 8 hours or around 6 hours typically.
MDA has a long history of psychotherapeutic and recreational use that predates that of MDMA, dating back to at least the mid-1960s. It has been described as the first entactogen. MDA has also been described as probably the most popular analogue of MDMA. In most countries, the drug is a controlled substance and its possession and sale are illegal.
Compound: 5-(methoxymethyl)furan-2-carbaldehyde
SMILES: O=Cc1oc(COC)cc1
InChIKey: ASHVULSQMDWKFO-UHFFFAOYSA-N
Synonyms: 5-(methoxymethyl)furan-2-carbaldehyde, 5-(METHOXYMETHYL)-2-FURALDEHYDE, 5-(Methoxymethyl)-2-furancarboxaldehyde, 2-Furancarboxaldehyde, 5-(methoxymethyl)-, 5-methoxymethylfurfural, 5XBV4H5CX7, DTXSID30172704, EC 700-511-5, RefChem:531367, DTXCID3095195, 700-511-5, 1917-64-2, 5-Methoxymethylfuran-2-carbaldehyde, 5-Methoxymethyl furfural, MFCD02253954, ICCB1_000090, 5-(Methoxymethyl)furan-2-carboxaldehyde, UNII-5XBV4H5CX7, 5-Methoxymethyl-2-furaldehyde, SCHEMBL721921, ghl.PD_Mitscher_leg0.1250, orb3023597, ASHVULSQMDWKFO-UHFFFAOYSA-N, CHEBI:229022, BBL100202, GEO-03173, SBB019776, STK346968, 5-(methoxymethyl)uran-2-carbaldehyde, AKOS000304216, EBC-618212, AC-22970, AS-20105, FM149914, SY079329, CS-0150190, NS00002428, ST45119114, 5-(Methoxymethyl)-2-furaldehyde, AldrichCPR, EN300-92334, F075308, Q6555445, Z1198159985
Theoretical properties:
molecular_formula: C7H8O3
molecular_weight: 140.14 g/mol
exact_mass: 140.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 39.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-Methoxymethyl furfural is an arenecarbaldehyde.
wikipedia: Methoxymethylfurfural (MMF or 5-methoxymethylfuran-2-carbaldehyde) is an organic compound derived from dehydration of sugars and subsequent etherification with methanol. This colorless liquid is soluble in a wide range of solvents including lower alcohols. The molecule is a derivative of furan, containing both aldehyde and ether (methoxymethyl) functional groups. MMF has been detected in the leaves and roots of Chilean Jaborosa magellanica (Solanaceae).  It has a typical odor suggestive of maraschino cherries. MMF can be made from a wide range of carbohydrate containing feedstocks including sugar, starch and cellulose using a chemical catalytic process and is a potential "carbon-neutral" feedstock for fuels and chemicals.
Compound: 2,2-Diphenylpropylamine
SMILES: NCC(c1ccccc1)(c2ccccc2)C
InChIKey: CDUYAMDJQXHINM-UHFFFAOYSA-N
Synonyms: 2,2-Diphenylpropylamine, 2,2-diphenylpropan-1-amine, 34611-07-9, Propylamine, 2,2-diphenyl-, 744DNN178I, (2,2-diphenylpropyl)amine hydrochloride, SCHEMBL460018, UNII-744DNN178I, SCHEMBL5667854, 2,2-Diphenyl-1-propanamine #, SCHEMBL27665654, DTXSID201029657, MFCD06212586, SBB005872, AKOS009038831, SB79201, Benzeneethanamine, beta-methyl-beta-phenyl-, CS-0356801, ST50406662, EN300-57429, G73956, Q4596753, BENZENEETHANAMINE, .BETA.-METHYL-.BETA.-PHENYL-
Theoretical properties:
molecular_formula: C15H17N
molecular_weight: 211.30 g/mol
exact_mass: 211.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diphenylpropylamine is a propylamine derivative and may refer to:

2,2-Diphenylpropylamine
2,3-Diphenylpropylamine
3,3-Diphenylpropylamine
Compound: 3,3-Diphenylpropylamine
SMILES: NCCC(c1ccccc1)c2ccccc2
InChIKey: KISZTEOELCMZPY-UHFFFAOYSA-N
Synonyms: 3,3-Diphenylpropylamine, 5586-73-2, 3-3-Diphenylpropylamine, C31E561S64, NSC-137832, J56.243B, DTXSID30204458, IEM-2011, RefChem:485623, DTXCID30126949, 226-984-3, 3,3-diphenylpropan-1-amine, Propylamine, 3,3-diphenyl-, Benzenepropanamine, .gamma.-phenyl-, MFCD00008202, UNII-C31E561S64, EINECS 226-984-3, NSC137832, NSC 137832, 3.3-diphenylpropylamine, 3,3 Diphenylpropylamine, 3,3-diphenyl-propylamine, (3,3-diphenylpropyl)amine, EC 226-984-3, TimTec1_004202, SCHEMBL158098, CHEMBL609579, orb1310495, SCHEMBL1116028, SCHEMBL2551931, 3,3-di(phenyl)propan-1-amine, a-(2-Aminoethyl)diphenylmethane, 3,3-Diphenyl-1-propanamine #, 3,3-Diphenylpropylamine, 97%, SCHEMBL10698044, BDBM35932, KISZTEOELCMZPY-UHFFFAOYSA-, HMS1545O22, alpha-(2-Aminoethyl)diphenylmethane, FAA58673, STR05806, BBL027697, EBC-04200, SBB000517, STK802367, AKOS000120343, .GAMMA.-PHENYLBENZENEPROPANAMINE, CCG-356441, SB79179, NCGC00326467-01, PD065608, ST057074, D1855, NS00001919, T0560, EN300-20205, A10280, AB01166409-03, F243015, Q4634054, BRD-K56942431-001-01-8, F2190-0402, Z104477262, InChI=1/C15H17N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2
Theoretical properties:
molecular_formula: C15H17N
molecular_weight: 211.30 g/mol
exact_mass: 211.136099547 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: 26 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: Diphenylpropylamine is a propylamine derivative and may refer to:

2,2-Diphenylpropylamine
2,3-Diphenylpropylamine
3,3-Diphenylpropylamine
Compound: 2,3-Diphenylpropylamine
SMILES: NCC(c1ccccc1)Cc2ccccc2
InChIKey: RHRYWWVGUVEZRJ-UHFFFAOYSA-N
Synonyms: 2,3-Diphenylpropylamine, 5415-80-5, Benzenepropanamine, .beta.-phenyl-, Propylamine, 2,3-diphenyl-, VG88AI08JA, beta,gamma-Diphenylpropylamine, Benzenepropanamine, beta-phenyl-, .beta.,.gamma.-Diphenylpropylamine, EINECS 226-508-4, NSC 11302, NSC-11302, DTXSID70883488, RefChem:442587, DTXCID701023016, 226-508-4, 2,3-diphenylpropan-1-amine, UNII-VG88AI08JA, NSC11302, Propylamine,3-diphenyl-, SCHEMBL1541691, RHRYWWVGUVEZRJ-UHFFFAOYSA-N, FAA41580, MFCD09884817, AKOS009458947, NS00044264, EN300-86036, Q4596767, Z415655026
Theoretical properties:
molecular_formula: C15H17N
molecular_weight: 211.30 g/mol
exact_mass: 211.136099547 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: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diphenylpropylamine is a propylamine derivative and may refer to:

2,2-Diphenylpropylamine
2,3-Diphenylpropylamine
3,3-Diphenylpropylamine
Compound: SR 95191
SMILES: O1CCN(CCNc2nnc(-c3ccccc3)cc2C#N)CC1
InChIKey: KRNDIPHOJLIHRI-UHFFFAOYSA-N
Synonyms: SR 95191, SR-95191, 4-Pyridazinecarbonitrile, 3-((2-(4-morpholinyl)ethyl)amino)-6-phenyl-, RefChem:116749, Bazinaprine, 94011-82-2, Bazinaprine [INN], Bazinaprina, 3-((2-Morpholinoethyl)amino)-6-phenylpyridazine-4-carbonitrile, 3-(2-morpholin-4-ylethylamino)-6-phenylpyridazine-4-carbonitrile, CHEMBL150365, NU8Y4C529J, 3-((2-Morpholinoethyl)amino)-6-phenyl-4-pyridazinecarbonitrile, Bazinaprinum [Latin], Bazinaprina [Spanish], Bazinaprinum, CHEMBL542771, BRN 4200786, UNII-NU8Y4C529J, DTXSID70240219, (3-(2-Morpholino)ethylamino)-4-cyano-6-phenyl-pyridazine, 3-((2-(4-Morpholinyl)ethyl)amino)-6-phenyl-4-pyridazinecarbonitrile, SCHEMBL499295, 3-(2-morpholinoethylamino)-4-cyano-6-phenylpyridazine, orb1741436, 3-{[2-(morpholin-4-yl)ethyl]amino}-6-phenylpyridazine-4-carbonitrile, BDBM50074280, AKOS016014247, TS-09381, HY-106741, NS00122954, Q4875201, 3-(2-Morpholin-4-yl-ethylamino)-6-phenyl-pyridazine-4-carbonitrile; hydrochloride
Theoretical properties:
molecular_formula: C17H19N5O
molecular_weight: 309.4 g/mol
exact_mass: 309.15896025 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 74.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BAZINAPRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bazinaprine (SR-95,191) is an experimental drug candidate. It is a monoamine oxidase inhibitor (MAOI) which is believed to be useful for the treatment of depression. The drug strongly inhibits type A monoamine oxidase, but only weakly inhibits type B. The effects of the drug are reversible in vivo, but not in vitro.  In studies, the chemical has been shown to not interact in vivo with other neurotransmitter or drug receptor sites.
Compound: 170964-67-7
SMILES: n12c3c(cc(C4CCCCC4)cc3)c5c1C(NCC2)CCC5
InChIKey: AUXCHYJDVJZEPG-UHFFFAOYSA-N
Synonyms: 170964-67-7, UNII-978VSV87L6, 1H-Pyrazino(3,2,1-jk)carbazole, 8-cyclohexyl-2,3,3a,4,5,6-hexahydro-, 12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene, 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole, ChemDiv1_023399, Probes1_000489, Probes2_000044, Oprea1_217514, Oprea1_679305, CBDivE_007741, CBDivE_011915, SCHEMBL2509281, CHEMBL4303571, CHEBI:77813, HMS653H13, HMS3742A05, BBL012330, STK073362, AKOS000530742, AKOS022004654, ST4139935, Q4456705, BRD-A52660433-001-02-8, BRD-A52660433-066-01-3, BRD-A52660433-066-02-1, 10-cyclohexyl-1,2,3,3a,4,5-hexahydro-6h-pyrazino[1,2,3-l,m]carbazole, 8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1 h-pyrazino[3,2,1-jk]carbazole, 8-Cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino-[3,2,1-jk]carbazole
Theoretical properties:
molecular_formula: C20H26N2
molecular_weight: 294.4 g/mol
exact_mass: 294.209598838 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 17 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole is an organic heterotetracyclic compound that is 2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole carrying a cyclohexyl substituent at position 8.
chebi: An organic heterotetracyclic compound that is 2,3,3a,4,5,6-hexahydropyrazino[3,2,1-<em>jk</em>]carbazole carrying a cyclohexyl substituent at position 8.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetrindole was a drug candidate that functions by reversibly inhibiting monoamine oxidase A; it was first synthesized in Moscow in the early 1990s. Tetrindole is similar in its chemical structure to pirlindole (Pyrazidol), and metralindole.