JAZL/ChemGist-CHON huggingface dataset:
Compound: 24445-44-1
SMILES: N(C1Cc2ccccc2C1)C
InChIKey: SXWZQUCTTOBHJT-UHFFFAOYSA-N
Synonyms: 24445-44-1, n-methyl-2-aminoindane, N-Methylindan-2-amine, NM-2-AI, NM2AI, ZLW84Y27HG, JPC-6811, RefChem:1091953, N-methyl-2,3-dihydro-1H-inden-2-amine, INDAN-2-YL-METHYLAMINE, 2,3-dihydro-1H-inden-2-yl(methyl)amine, UNII-ZLW84Y27HG, JPC 6811, A1CDO, N-methyl-2-AI (hydrochloride), N-2,3-dihydro-1H-inden-2-yl-N-methylamine, 1H-Inden-2-amine, 2,3-dihydro-N-methyl-, N-Methyl-2-AI, 2-(N-methyl)aminoindan, Indan-2-yl -methyl-amine, SCHEMBL714537, SCHEMBL1488586, SCHEMBL3947057, CHEMBL1188235, 2,3-Dihydro-1H-Inden-2-Yl(Methyl)Amine(Saltdata: Hcl), SXWZQUCTTOBHJT-UHFFFAOYSA-N, DTXSID901010100, MFCD12027038, STK501614, AKOS005171377, AB18567, FN34859, NCGC00337276-01, NS00017659, D86972, AB01206867-03, N-(2,3-DIHYDRO-1H-INDEN-2-YL)-N-METHYLAMINE, Q20707155
Theoretical properties:
molecular_formula: C10H13N
molecular_weight: 147.22 g/mol
exact_mass: 147.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 11
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: NM-2-AI, or NM2AI, also known as N-methyl-2-aminoindane, is a stimulant of the 2-aminoindane family that has been sold online as a designer drug. It is a rigid analogue of methamphetamine. NM-2-AI acts as a selective norepinephrine releasing agent, but also has affinity for several monoamine receptors.
Compound: Doipr
SMILES: O(c1c(cc(OC)c(c1)CC(N)C)C(C)C)C
InChIKey: SPKSLAUXKHSASF-UHFFFAOYSA-N
Synonyms: Doipr, 2,5-Dimethoxy-4-isopropylamphetamine, PF0P8RBU0X, UNII-PF0P8RBU0X, 4-Isopropyl-2,5-dimethoxyamphetamine, CHEMBL8237, 42306-96-7, Benzeneethanamine, 2,5-dimethoxy-alpha-methyl-4-(1-methylethyl)-, DOIP (PSYCHEDELIC), SCHEMBL30797769, DTXSID901032534, BDBM50013336, Q20706958, BENZENEETHANAMINE, 2,5-DIMETHOXY-.ALPHA.-METHYL-4-(1-METHYLETHYL)-
Theoretical properties:
molecular_formula: C14H23NO2
molecular_weight: 237.34 g/mol
exact_mass: 237.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 44.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: DOiP, or DOiPr, also known as 2,5-dimethoxy-4-isopropylamphetamine, is a psychedelic drug of the phenethylamine, amphetamine, and DOx families.
Compound: 4-Methylpentedrone
SMILES: O=C(c1ccc(C)cc1)C(NC)CCC
InChIKey: AKVKBEDACKJNPO-UHFFFAOYSA-N
Synonyms: 4-Methylpentedrone, 1373918-61-6, 4-MPD, G83HJ935NV, 4-Methyl-alpha-methylamino-valerophenone, DTXSID301032536, 1-Pentanone, 2-(methylamino)-1-(4-methylphenyl)-, RefChem:99917, 4-methylpentedrone (4-MPD), DTXCID701517550, 2-(methylamino)-1-(4-methylphenyl)pentan-1-one, 1-(4-METHYLPHENYL)-2-METHYLAMINO-PENTAN-1-ONE, UNII-G83HJ935NV, SCHEMBL28931348, CHEBI:228252, YEC91861, PD045042, 2-(methylamino)-1-(p-tolyl)pentan-1-one, 1-(4-methylphenyl)-2-(methylamino)pentan-1-one, 4-METHYL-.ALPHA.-METHYLAMINO-VALEROPHENONE, Q20707085
Theoretical properties:
molecular_formula: C13H19NO
molecular_weight: 205.30 g/mol
exact_mass: 205.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-methylpentedrone is an aromatic ketone.
wikipedia: 4-Methylpentedrone (also known as 4-MPD and 4-Methyl-α-methylamino-valerophenone), is a stimulant medication of the cathinone class, invented in 1960 .
It is a higher homolog of 4-methylmethcathinone (mephedrone) and 4-methylbuphedrone (4-MeMABP), and the p-methyl derivative of pentedrone. It can also be viewed as the methylamino analog of pyrovalerone.
A related compound, 4-methyl-α-ethylaminopentiophenone (4-MEAP), has been found to be incorrectly sold as 4-methylpentedrone.
Compound: 2,2,5,5-TETRAMETHYLTETRAHYDROFURAN
SMILES: O1C(CCC1(C)C)(C)C
InChIKey: BBLDTXFLAHKYFJ-UHFFFAOYSA-N
Synonyms: 2,2,5,5-TETRAMETHYLTETRAHYDROFURAN, 15045-43-9, 2,2,5,5-tetramethyloxolane, Furan, tetrahydro-2,2,5,5-tetramethyl-, Tetrahydro-2,2,5,5-tetramethylfuran, MFCD00005368, 83Z08D4U0T, EINECS 239-117-9, UNII-83Z08D4U0T, AI3-25141, SCHEMBL380315, DTXSID1022263, SCHEMBL10871250, CHEBI:210533, GEO-03959, AKOS015912795, 2,2,5,5-Tetramethyl-tetrahydro-furan, AS-63484, FT172401, SY225987, DB-043055, NS00021680, D92900, EN300-7353614, Q25323734
Theoretical properties:
molecular_formula: C8H16O
molecular_weight: 128.21 g/mol
exact_mass: 128.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 14.4 [mmHg]
Descriptions:
pubchem: 2,2,5,5-Tetramethyltetrahydrofuran is a member of oxolanes.
wikipedia: 2,2,5,5-tetramethyltetrahydrofuran (TMTHF) or 2,2,5,5-tetramethyloxolane (TMO) is a heterocyclic compound with the formula C8H16O, or (CH3)2(C(CH2)2OC)(CH3)2.  It can be seen as derivative of tetrahydrofuran (oxolane) with four methyl groups replacing four hydrogen atoms on each of the carbon atoms in the ring that are adjacent to the oxygen.  The absence of hydrogen atoms adjacent to the oxygen means that TMTHF (TMO) does not form peroxides, unlike other common ethers such as tetrahydrofuran, diethyl ether and CPME. 
The compound has been demonstrated as a non-polar solvent in research chemistry, having similar properties to toluene and as a reagent in chemical synthesis.
Compound: Mdmb-chmica
SMILES: O=C(N[C@H](C(=O)OC)C(C)(C)C)c1c2c(cccc2)n(c1)CC3CCCCC3
InChIKey: SRJKCVHWIDFUBO-HXUWFJFHSA-N
Synonyms: Mdmb-chmica, 1971007-95-0, X6JI7EA6EJ, MMB-CHMINACA, UNII-X6JI7EA6EJ, DTXSID701009993, L-Valine, N-((1-(cyclohexylmethyl)-1H-indol-3-yl)carbonyl)-3-methyl-, methyl ester, METHYL 2-(1-(CYCLOHEXYLMETHYL)-1H-INDOLE-3-CARBOXAMIDO)-3,3-DIMETHYLBUTANOATE, (S)-, RefChem:156162, DTXCID001436416, (S)-MDMB-CHMICA, methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate, MDMB-CHMICA (1mg/ml in Acetonitrile), DEA No. 7042, SCHEMBL29871765, MDMB-CHMICA, 1mg/ml in Acetonitrile, NS00017366, C22787, Q20706931, Methyl N-[1-(cyclohexylmethyl)-1H-indole-3-carbonyl]-3-methyl-L-valinate, Methyl (2S)-2-(1-cyclohexylmethyl-1H-indole-3-carboxamido)-3,3-dimethylbutanoate, methyl (s)-2-(1-(cyclohexylmethyl)-1h-indole-3-carboxamido)-3,3-dimethylbutanoate, N-[[1-(cyclohexylmethyl)-1H-indol-3-yl]carbonyl]-3-methyl-L-valine,methylester
Theoretical properties:
molecular_formula: C23H32N2O3
molecular_weight: 384.5 g/mol
exact_mass: 384.24129289 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 60.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MDMB-CHMICA is an indole-based synthetic cannabinoid that is a potent agonist of the CB1 receptor and has been sold online as a designer drug. While MDMB-CHMICA was initially sold under the name "MMB-CHMINACA", the compound corresponding to this code name (i.e. the isopropyl instead of t-butyl analogue of MDMB-CHMINACA) has been identified on the designer drug market in 2015 as AMB-CHMINACA.
SMILES: Oc1c(cc(CC/C(/O)=N/CCCCCC/N=C(/O)\CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1C(C)(C)C)C(C)(C)C
InChIKey: OKOBUGCCXMIKDM-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Hydroxyacetone
SMILES: O=C(CO)C
InChIKey: XLSMFKSTNGKWQX-UHFFFAOYSA-N
Synonyms: Hydroxyacetone, 116-09-6, Acetol, 1-hydroxypropan-2-one, Acetone alcohol, 2-Propanone, 1-hydroxy-, 1-Hydroxy-2-propanone, 1-Hydroxyacetone, ACETYLCARBINOL, Acetylmethanol, 2-Oxopropanol, Pyruvic alcohol, Hydroxy-2-propanone, Pyruvinalcohol, Hydroxymethyl methyl ketone, 2-Ketopropyl alcohol, 7I7YM0835W, NSC-102497, DTXSID8051590, CHEBI:27957, RefChem:147128, DTXCID2030142, 204-124-8, Methanol, acetyl-, Hydroxypropanone, Methylketol, monohydroxyacetone, MFCD00004669, 1-hydroxy-propan-2-one, EINECS 204-124-8, NSC 102497, BRN 0605368, hydroxy acetone, hydroxy-acetone, UNII-7I7YM0835W, hydroxyl acetone, hydroxyl-acetone, AI3-37788, 2-proponol, hydroxypropan-2-one, 1-Hydroxyacetone #, Acetol (NIST), 1-Hydroxy-2-acetone, CH3COCH2OH, ACETOL [MI], CH3C(O)CH2OH, SCHEMBL19043, SCHEMBL95002, WLN: Q1V1, SCHEMBL219520, Hydroxyacetone, >=95%, FG, orb3137111, SCHEMBL1867694, SCHEMBL1870277, FEMA NO. 4462, SCHEMBL12410653, XLSMFKSTNGKWQX-UHFFFAOYSA-, HY-Y1366, BBL011436, NSC102497, STL146544, AKOS000269101, EBC-618124, s12357, DB-003685, CS-0017823, H0388, NS00020257, EN300-20541, C05235, F097598, Q20236702, 97% contains </=500 ppm sodium carbonate as stabilizer, F0001-0286, InChI=1/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3, Hydroxyacetone contains =500 ppm sodium carbonate as stabilizer, Hydroxyacetone, contains <=500 ppm sodium carbonate as stabilizer, technical grade, 90%
Theoretical properties:
molecular_formula: C3H6O2
molecular_weight: 74.08 g/mol
exact_mass: 74.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 145.00 to 146.00 °C. @ 760.00 mm Hg
melting_point: -17 °C
density: 1.079-1.085 (20Â°)
solubility: 1.00E+06 mg/L @ 20 °C (exp)
vapor_pressure: 2.95 [mmHg]
Descriptions:
pubchem: Hydroxyacetone is a propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a primary alcohol, a member of propanones and a methyl ketone. It is functionally related to an acetone.
chebi: A propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group.
wikipedia: Hydroxyacetone, also known as acetol, is the organic chemical with the formula CH3C(O)CH2OH.  It consists of a primary alcohol substituent on acetone. It is an α-hydroxyketone, also called a ketol, and is the simplest hydroxy ketone structure.  It is a colorless, distillable liquid.
Compound: 6-HYDROXYMELATONIN
SMILES: O=C(NCCc1c2c(cc(O)c(c2)OC)[nH]c1)C
InChIKey: OMYMRCXOJJZYKE-UHFFFAOYSA-N
Synonyms: 6-HYDROXYMELATONIN, 2208-41-5, N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide, N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide, TV437T5077, CHEBI:2198, Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-, DTXSID00176577, Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-, RefChem:104818, DTXCID1099068, 636-648-1, N-(2(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide, 6-hydroxy melatonin, Lopac-H-0627, MFCD00037971, ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)-, 6-OH-melatonin, 6-OH-MLT, Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]-, CCRIS 3473, Melatonin,6-Hydroxy, melatonin, 6-Hydroxy, BRN 0483231, Melatonin, 6-hydroxy-, Lopac0_000612, MLS000860057, SCHEMBL674970, CHEMBL127421, GTPL1347, orb3029198, SCHEMBL29575897, UNII-TV437T5077, BDBM82509, HMS2231I10, HMS3261L06, HMS3370G03, Tox21_500612, AC9489, PDSP1_001787, PDSP1_001812, PDSP2_001770, PDSP2_001795, AKOS022663797, CCG-204701, CS-W012672, FH24036, HY-W011956, LP00612, SDCCGSBI-0050594.P002, NCGC00015495-01, NCGC00015495-02, NCGC00015495-03, NCGC00015495-04, NCGC00015495-06, NCGC00093987-01, NCGC00093987-02, NCGC00261297-01, AS-78853, PD015290, SMR000326915, SY263339, EU-0100612, NS00014766, C05643, H 0627, 5-22-12-00353 (Beilstein Handbook Reference), L024000, SR-01000075901, SR-01000075901-1, Q20707319, 0733A77F-D227-41FD-853E-28134CB5AC46, N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide #, 6-Hydroxymelatonin;N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide
Theoretical properties:
molecular_formula: C13H16N2O3
molecular_weight: 248.28 g/mol
exact_mass: 248.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 74.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6-hydroxymelatonin is a member of the class of tryptamines that is melatonin with a hydroxy group substituent at position 6. It has a role as a metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It is functionally related to a melatonin.
chebi: A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 6-Hydroxymelatonin (6-OHM) is a naturally occurring, endogenous, major active metabolite of melatonin. 6-Hydroxymelatonin is produced as a result of the enzymatic conversion of melatonin through hydroxylation. Similar to melatonin, 6-OHM is a full agonist of the MT1 and MT2 receptors. It is also an antioxidant and neuroprotective, and is even more potent in this regard relative to melatonin.
Compound: 1,2,3-trinitrobenzene
SMILES: O=[N+]([O-])c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIKey: ONOWMDPHGJEBAZ-UHFFFAOYSA-N
Synonyms: 1,2,3-trinitrobenzene, Benzene, 1,2,3-trinitro-, 1,2,3-Trinitrobenzol, CHEBI:48114, DTXSID40209050, RefChem:71438, DTXCID60131541, 603-13-4, SPX6MW5XHL, UNII-SPX6MW5XHL, SCHEMBL18478, SCHEMBL57836, SCHEMBL118464, ONOWMDPHGJEBAZ-UHFFFAOYSA-N, Q20650176
Theoretical properties:
molecular_formula: C6H3N3O6
molecular_weight: 213.10 g/mol
exact_mass: 213.00218482 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,2,3-trinitrobenzene is a trinitrobenzene.
wikipedia: 1,2,3-Trinitrobenzene is an isomer of trinitrobenzene.
Compound: N-(Naphthalen-1-yl)-1-pentyl-1H-indole-3-carboxamide
SMILES: O=C(Nc1c2c(ccc1)cccc2)c3c4c(cccc4)n(c3)CCCCC
InChIKey: GWCQNKRMTGVYIZ-UHFFFAOYSA-N
Synonyms: N-(Naphthalen-1-yl)-1-pentyl-1H-indole-3-carboxamide, DTXSID50716467, RefChem:1091443, DTXCID00667213, 1338925-11-3, NNEI, NNE1, 1-PENTYL-N-(NAPHTHALEN-1-YL)-1H-INDOLE-3-CARBOXAMIDE, MN-24, N-1-naphthalenyl-1-pentyl-1h-indole-3-carboxamide, AM-6527, 7FVT9P642K, MFCD26406711, N-naphthalen-1-yl-1-pentylindole-3-carboxamide, UNII-7FVT9P642K, CHEMBL1828805, 1H-Indole-3-carboxamide, N-1-naphthalenyl-1-pentyl-, SCHEMBL29362081, MN 24, BDBM50353746, AKOS022172961, AS-30766, CM175119, NS00017624, N-(1-naphthyl)-1-pentyl-indole-3-carboxamide, Q20707173, NNEI - N-1-naphthalenyl-1-pentyl-1H-indole-3-carboxamide 30 NCE, 1H-Indole-3-carboxamide, N-1-naphthalenyl-1-pentyl-; N-1-Naphthalenyl-1-pentyl-1H-indole-3-carboxamide
Theoretical properties:
molecular_formula: C24H24N2O
molecular_weight: 356.5 g/mol
exact_mass: 356.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 34 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-018 (1-pentyl-3-(1-naphthoyl)indole, NA-PIMO or AM-678) is an analgesic chemical from the naphthoylindole family that acts as a full agonist at both the CB1 and CB2 cannabinoid receptors, with some selectivity for CB2. It produces effects in animals similar to those of tetrahydrocannabinol (THC), a cannabinoid naturally present in cannabis, leading to its use as synthetic cannabinoid products that, in some countries, are sold legally as "incense blends".
As a full agonist at both the CB1 and CB2 cannabinoid receptors, this chemical compound is classified as an analgesic medication. The analgesic effects of cannabinoid ligands, mediated by CB1 receptors are well established in treatment of neuropathic pain, as well as cancer pain and arthritis.
These compounds work by mimicking the body's naturally-produced endocannabinoid hormones such as 2-AG and anandamide (AEA), which are biologically active and can exacerbate or inhibit nerve signaling. As the cause is poorly understood in chronic pain states, more research and development must be done before the therapeutic potential of this class of biologic compounds can be realized.
Compound: Cumyl-PICA
SMILES: O=C(NC(c1ccccc1)(C)C)c2c3c(cccc3)n(c2)CCCCC
InChIKey: RCXFMWJQOYCIQU-UHFFFAOYSA-N
Synonyms: Cumyl-PICA, 1400742-32-6, H4APZ90T9U, 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carboxamide, UNII-H4APZ90T9U, SGT-56, 1-pentyl-N-(2-phenylpropan-2-yl)-1h-indole-3-carboxamide, SCHEMBL16173737, SCHEMBL29683703, DTXSID601017202, GLXC-23084, AGC74232, NS00017920, 1H-INDOLE-3-CARBOXAMIDE, N-(1-METHYL-1-PHENYLETHYL)-1-PENTYL-
Theoretical properties:
molecular_formula: C23H28N2O
molecular_weight: 348.5 g/mol
exact_mass: 348.220163521 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 34 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: CUMYL-PICA (SGT-56) is an indole-3-carboxamide based synthetic cannabinoid. It is the α,α-dimethylbenzyl analogue of SDB-006. It was briefly sold in New Zealand during 2013 as an ingredient of at the time legal synthetic cannabis products, but the product containing CUMYL-BICA and CUMYL-PICA was denied an interim licensing approval under the Psychoactive Substances regulatory scheme, due to reports of adverse events in consumers. CUMYL-PICA acts as an agonist for the cannabinoid receptors, with Ki values of 59.21 nM at CB1 and 136.38 nM at CB2 and EC50 values of 11.98 nM at CB1 and 16.2 nM at CB2.
Compound: Phenylpiracetam hydrazide
SMILES: O=C1N(CC(C1)c2ccccc2)CC(=O)NN
InChIKey: AXQUMNYYLGUJIZ-UHFFFAOYSA-N
Synonyms: Phenylpiracetam hydrazide, Fonturacetam hydrazide, 1-Pyrrolidineacetic acid, 2-oxo-4-phenyl-, hydrazide, 289199VKN4, 2-(2-oxo-4-phenyl-pyrrolidin-1-yl)acetohydrazide, UNII-289199VKN4, (R/S)-2-(2-Oxo-4-phenylpyrrolidin-1-yl)acetyl hydrazide, RefChem:173106, PHENYLPIRACETAM HYDRAZIDE, (+-)-, 77472-71-0, 2-(2-oxo-4-phenylpyrrolidin-1-yl)acetohydrazide, Phenylpiracetam hydrazide, (+/-)-, Oprea1_047789, Oprea1_738018, SCHEMBL20573309, WLZ3776, DTXSID001032563, AKOS024356209, 1-(???methyl)-4-phenylpyrrolidin-2-one, ST50983952, 2-[4-phenyl-2-oxopyrrolidin-1-yl]acetohydrazide
Theoretical properties:
molecular_formula: C12H15N3O2
molecular_weight: 233.27 g/mol
exact_mass: 233.116426730 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 75.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Phenylpiracetam hydrazide, also known as fonturacetam hydrazide, is a racetam that is a derivative of phenylpiracetam in which the amide group is replaced with a hydrazide group. It was first reported by a Russian research group in 1980 as part of a series of chemical compounds investigated as anticonvulsants. In an electroshock test it was found to have an ED50 of 310 mg/kg.
Compound: 2,4,5-Trihydroxyamphetamine
SMILES: Oc1c(O)cc(CC(N)C)c(c1)O
InChIKey: FWNNQQDQXAMXMK-UHFFFAOYSA-N
Synonyms: 2,4,5-Trihydroxyamphetamine, Tri-HO-A, 136706-33-7, DTXSID90897244, RefChem:908690, DTXCID201326629, 5-(2-aminopropyl)benzene-1,2,4-triol, alpha-Methyl-6-hydroxydopamine, 41241-36-5, CHEMBL28225, C6JI2489W2, 1,2,4-Benzenetriol, 5-(2-aminopropyl)-, (+-)-, BRN 2416164, (RS)-6-Hydroxy-alpha-methyldopamine, UNII-C6JI2489W2, Pyrocatechol, 4-(2-aminopropyl)-5-hydroxy-, (+-)-, SCHEMBL14478215, BDBM50031342, AKOS006275913, .ALPHA.-METHYL-6-HYDROXYDOPAMINE, 1,2,4-Benzenetriol, 5-(2-aminopropyl)-, 5-(2-Amino-propyl)-benzene-1,2,4-triol, NS00075562, .ALPHA.-METHYL-2,4,5-TRIHYDROXYPHENETHYLAMINE, Q21099618, 5-(2-Amino-propyl)-benzene-1,2,4-triol ((RS)-6-OH-alpha-MeDA)
Theoretical properties:
molecular_formula: C9H13NO3
molecular_weight: 183.20 g/mol
exact_mass: 183.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 86.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,4,5-Trihydroxyamphetamine (THA or THA-2), also known as α-methyl-6-hydroxydopamine (α-Me-6-OHDA) or as 2,4,5-TDM-TMA-2, is a neurotoxin and a metabolite of MDMA related to 6-hydroxydopamine. It comes from the ring hydroxylation of 3,4-methylenedioxyamphetamine (MDA). The drug may also be a metabolite of 2,4,5-trimethoxyamphetamine (2,4,5-TMA; TMA-2) via O-demethylation. In one study, it was shown to reduce hippocampal tryptophan hydroxylase activity by 54% after short-term treatment. In another study, it was shown to significantly reduce striatal tyrosine hydroxylase activity. THA was studied clinically as an antihypertensive agent but was never marketed. The drug did not produce hallucinogenic effects in humans at doses of up to 200 mg orally.
Compound: F58LCF4GYM
SMILES: Oc1c(O)cc(CC(NC)C)c(c1)O
InChIKey: YTALUFDCWBLHNU-UHFFFAOYSA-N
Synonyms: F58LCF4GYM, SCHEMBL19815978, AKOS006273153, 5-(2-(Methylamino)propyl)-1,2,4-benzenetriol, 1,2,4-benzenetriol, 5-(2-(Methylamino)propyl)-, 1,2,4-Benzenetriol, 5-[2-(methylamino)propyl]-, (+/-)-, 138808-80-7
Theoretical properties:
molecular_formula: C10H15NO3
molecular_weight: 197.23 g/mol
exact_mass: 197.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 72.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1364933-55-0
SMILES: O=C(c1c2c(ccc1)cccc2)c3nn(CCCCC)c4c3cccc4
InChIKey: VAKGBPSFDNTMDJ-UHFFFAOYSA-N
Synonyms: 1364933-55-0, THJ-018, B39WNG6743, 1-naphthalenyl(1-pentyl-1h-indazol-3-yl)-methanone, DTXSID901010031, Methanone, 1-naphthalenyl(1-pentyl-1H-indazol-3-yl)-, 1-naphthalenyl(1-pentyl-1h-indazol-3-yl)methanone, RefChem:907726, DTXCID501436447, THJ 018, naphthalen-1-yl-(1-pentylindazol-3-yl)methanone, UNII-B39WNG6743, SCHEMBL30353009, CT175126, NS00017565, (Naphthalen-1-yl)(1-pentyl-1H-indazol-3-yl)methanone, THJ-018; 1-Naphthalenyl(1-pentyl-1H-indazol-3-yl)methanone; 1-Naphthyl-(1-pentylindazol-3-yl)methanone
Theoretical properties:
molecular_formula: C23H22N2O
molecular_weight: 342.4 g/mol
exact_mass: 342.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 34.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: THJ-018 (SGT-17) is a synthetic cannabinoid that is the indazole analogue of JWH-018 and has been sold online as a designer drug.