JAZL/ChemGist-CHON huggingface dataset:
Compound: Bicornin
SMILES: O=C1O[C@H]2[C@@H](OC(=O)c3cc(O)c(O)c(c3)O)[C@@H](OC(=O)c4cc(O)c(O)c(c4)O)[C@H](OC(=O)c5cc(O)c(O)c(c5)O)O[C@@H]2COC(=O)c6cc(O)c(c(c6Oc7c(c8c9c1cc(O)c(c9oc(=O)c8cc7O)O)O)O)O
InChIKey: DOTJYWQAPHIAIF-TWNAEOARSA-N
Synonyms: Bicornin, 124854-12-2, SCHEMBL30389238, DTXSID40745428, CHEBI:180727, Q4903723, (13aR,15S,16R,17R,17aR)-4,7,8,9,21,22,23-Heptahydroxy-2,11,19-trioxo-13,13a,15,16,17,17a-hexahydro-2H,11H,19H-3,5-(ethanediylidene)benzo[h]dipyrano[3,2-c:4',3',2'-mn][2,6,10]benzotrioxacyclopentadecine-15,16,17-triyl tris(3,4,5-trihydroxybenzoate), [(12R,14S,15R,16R,17R)-4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,18,25-pentaoxahexacyclo[18.9.3.03,8.012,17.024,32.027,31]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl] 3,4,5-trihydroxybenzoate
Theoretical properties:
molecular_formula: C48H32O30
molecular_weight: 1088.7 g/mol
exact_mass: 1088.09783960 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 16
hydrogen_bond_acceptor_count: 30
rotatable_bond_count: 9
heavy_atom_count: 78
topological_polar_surface_area: 500 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bicornin is a tannin.
wikipedia: Bicornin is an ellagitannin found in plants of the order Myrtales, including Trapa bicornis (water caltrop) and Syzygium aromaticum (clove).
The molecule contains a luteic acid group.
SMILES: O1c2c(c(c(O)cc2C)C)CCC1(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C
InChIKey: FGYKUFVNYVMTAM-NTZRDTQNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 4-Ethylmethcathinone
SMILES: O=C(c1ccc(CC)cc1)C(NC)C
InChIKey: FUYPDKFWOHBUFT-UHFFFAOYSA-N
Synonyms: 4-Ethylmethcathinone, 4-EMC, 1-(4-ethylphenyl)-2-(methylamino)propan-1-one, UNII-3I378P59DJ, 3I378P59DJ, 1-Propanone, 1-(4-ethylphenyl)-2-(methylamino)-, 1-(4-Ethylphenyl)-2-(methylamino)-1-propanone, RefChem:98903, FUYPDKFWOHBUFT-UHFFFAOYSA-N, 1225622-14-9, SCHEMBL29691811, DTXSID401030383, PD048443, NS00015360
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:
wikipedia: 4-Ethylmethcathinone (4-EMC) is a recreational designer drug of the stimulant and entactogen class. It is a structural isomer of 4-MEC and 3,4-DMMC. It has been identified in many countries around the world, initially in Europe but was first found in Australia in 2020.
Compound: 8DQF9PUT4F
SMILES: O=C(c1c2c(ccc(c2)C)ccc1)c3c4c(cccc4)n(c3C)CCCC
InChIKey: RQWLYQGWFKBOIY-UHFFFAOYSA-N
Synonyms: 8DQF9PUT4F, JWH-047, 2-Methyl-1-butyl-3-(7-methyl-1-naphthoyl)-1H-indole, (1-Butyl-2-methyl-1H-indol-3-yl)(7-methyl-1-naphthalenyl)methanone, Methanone, (1-butyl-2-methyl-1H-indol-3-yl)(7-methyl-1-naphthalenyl)-, RefChem:150674, UNII-8DQF9PUT4F, 316189-65-8, SCHEMBL29385330, DTXSID901030390, (1-Butyl-2-methyl-1H-indol-3-yl)(7-methyl-1-naphthyl)methanone
Theoretical properties:
molecular_formula: C25H25NO
molecular_weight: 355.5 g/mol
exact_mass: 355.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 22 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: JWH-047 is a selective cannabinoid ligand that binds to both CB1 and CB2.  It has a bindining affinity of Ki = 0.9 nM for the CB2 subtype, and more than 65 times selectivity over the CB1.
In the United States, all CB1 receptor agonists of the 3-(1-naphthoyl)indole class such as JWH-047 are Schedule I Controlled Substances.
Compound: CHEMBL564066
SMILES: O=C(c1c2c(ccc(c2)C)ccc1)c3c4c(cccc4)n(c3C)CCCCC
InChIKey: HSGMJSSWGKDWNA-UHFFFAOYSA-N
Synonyms: CHEMBL564066, JWH-048, 316189-66-9, ZLS6Q88UQ8, SCHEMBL6323198, SCHEMBL29387474, DTXSID601030391, BDBM50414063, (7-Methyl-1-naphthyl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone, (7-Methyl-1-naphthalenyl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone, Methanone, (7-methyl-1-naphthalenyl)(2-methyl-1-pentyl-1H-indol-3-yl)-
Theoretical properties:
molecular_formula: C26H27NO
molecular_weight: 369.5 g/mol
exact_mass: 369.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 28
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.
Compound: 1-Deoxy-delta(8)-THC DMH
SMILES: O1c2c(ccc(c2)C(CCCCCC)(C)C)[C@@H]3CC(C)=CC[C@H]3C1(C)C
InChIKey: JEEFMLVJZKFOFV-FCHUYYIVSA-N
Synonyms: 1-Deoxy-delta(8)-THC DMH, 8I28LF0B2D, 105823-04-9, 1',2'-Dimethylheptyl-1-deoxy-delta(8)-tetrahydrocannabinol, 1-Deoxy-delta(8)-1',2'-dimethylheptyltetrahydrocannabinol, RefChem:906244, (6aR,10aR)-3-(1,1-Dimethylheptyl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-6H-dibenzo(b,d)pyran, CHEMBL57723, UNII-8I28LF0B2D, SCHEMBL8311720, SCHEMBL31545477, DTXSID90147357, JWH 057, JWH-057, BDBM50287933, (6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene, (6aR,10aR)-6,6,9-Trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran, 6H-DIBENZO(B,D)PYRAN, 3-(1,1-DIMETHYLHEPTYL)-6A,7,10,10A-TETRAHYDRO-6,6,9-TRIMETHYL-, (6AR-TRANS)-
Theoretical properties:
molecular_formula: C25H38O
molecular_weight: 354.6 g/mol
exact_mass: 354.292265831 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 9.2 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: Tetrahydrocannabinol (THC) is a cannabinoid found in cannabis. It is the principal psychoactive constituent of Cannabis and one of at least 113 total cannabinoids identified on the plant. Although the chemical formula for THC (C21H30O2) describes multiple isomers, the term THC usually refers to the delta-9-THC isomer with chemical name (−)-trans-Δ9-tetrahydrocannabinol. It is a colorless oil.
THC, also known pharmaceutically as dronabinol, is used medically to relieve chemotherapy-induced nausea and HIV/AIDS-related anorexia. Nabiximols, a botanical drug which contains THC, is used medically to treat symptoms of multiple sclerosis, including spasticity and neuropathic pain. THC acts as a partial agonist at CB1 and CB2 cannabinoid receptors. 
THC can be administered orally, inhaled, or transdermally, with bioavailability and onset varying by route, and is extensively metabolized in the liver to active and inactive metabolites before being excreted in feces and urine. Side effects include red eyes, dry mouth, drowsiness, memory impairment, anxiety, and, with chronic use, cannabinoid hyperemesis syndrome. While human overdose is rare, THC can interact with other drugs and has a complex pharmacokinetic profile. 
THC is classified variably under international and US law, with medical use approved in multiple countries. Research supports its effectiveness for spasticity and central pain in multiple sclerosis, though evidence for other neurological disorders is limited, and long-term high-dose exposure may carry uncertain toxicity risks.
Compound: 2-Piperidone
SMILES: O=C1NCCCC1
InChIKey: XUWHAWMETYGRKB-UHFFFAOYSA-N
Synonyms: 2-Piperidone, piperidin-2-one, 675-20-7, 2-Piperidinone, DELTA-VALEROLACTAM, Valerolactim, 5-Pentanolactam, Piperidon, alpha-Piperidone, Piperidone-2, 2-oxopiperidine, WLN0GQQ6EK, DTXSID1060976, NSC-2305, NSC-18894, CHEBI:77761, RefChem:910229, DTXCID7044897, 211-622-9, Piperidone, Valerolactam, Piperidinone, PIPERIDONE,2-, .alpha.-Piperidone, 2-Azacyclohexanone, Piperidon [German], Pentanoic acid, 5-amino-, lactam, .delta.-Valerolactam, 2-oxo-piperidine, NSC 2305, MFCD00006037, NSC 18894, CHEMBL12193, 27154-43-4, NSC18894, Piperidon (german), Pentanoic acid, lactam, WLN: T6NVTJ, Piperidones, Piperidone-2 [French], d-Valerolactam, 25036-00-4, UNII-WLN0GQQ6EK, EINECS 211-622-9, ketopiperidine, oxopiperidine, 5-pentanelactam, 2-piperadinone, A-Piperidone, AI3-33342, d-Valero-lactam, piperadine-2-one, piperidine-2-one, delta -Valerolactam, V1L, 5-amino-lactam-Pentanoate, delta-Valerolactam, 98%, BDBM10, SCHEMBL2338, SCHEMBL5542, 5-amino-lactam-Pentanoic acid, SCHEMBL293677, SCHEMBL745074, SCHEMBL864016, orb3023648, SCHEMBL1766104, SCHEMBL1898175, SCHEMBL2369077, SCHEMBL3276357, SCHEMBL3605194, SCHEMBL4294656, SCHEMBL4295098, SCHEMBL4299448, SCHEMBL4300386, SCHEMBL5080129, SCHEMBL5080175, SCHEMBL5082980, SCHEMBL5086136, SCHEMBL5086137, SCHEMBL6761700, NSC2305, Piperidin-2-one; delta-Valerolactam, BBL027557, STL281850, AKOS005206867, CS-W022933, EBC-615339, FP09656, HY-W042193, SB41073, AC-15619, AC-33837, NCI60_001574, SY011119, DB-031244, NS00015672, P0455, EN300-24025, F10312, F043484, Q4596918, F0001-1780, Z168817684, InChI=1/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7
Theoretical properties:
molecular_formula: C5H9NO
molecular_weight: 99.13 g/mol
exact_mass: 99.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 39.5 °C
solubility: 291 mg/mL at 25 °C
Descriptions:
pubchem: Piperidin-2-one is a delta-lactam that is piperidine which is substituted by an oxo group at position 2. It has a role as an EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor. It is a member of piperidones and a delta-lactam.
chebi: A δ-lactam that is piperidine which is substituted by an oxo group at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Piperidinone (2-piperidone or δ-valerolactam) is an organic compound with the formula (CH2)4CONH.  Valerolactam is formed by dehydrogenation of 5-amino-1-pentanol, catalyzed by rhodium and ruthenium complexes, The compound, a colorless solid, is classified as a lactam.
It is the monomer of nylon 5, a polyamide:

n (CH2)4CONH   →   [HN(CH2)4CO)]n
Compound: JWH-116
SMILES: O=C(c1c2c(ccc1)cccc2)c3c4c(cccc4)n(c3CC)CCCCC
InChIKey: AQHPTHKEKSWGPO-UHFFFAOYSA-N
Synonyms: JWH-116, UNII-RKP962UAI3, RKP962UAI3, (2-Ethyl-1-pentyl-1H-indol-3-yl)-1-naphthalenylmethanone, DTXSID60210966, Methanone, (2-ethyl-1-pentyl-1H-indol-3-yl)-1-naphthalenyl-, RefChem:150676, DTXCID90133457, 619294-64-3, JWH 116, (2-ethyl-1-pentylindol-3-yl)-naphthalen-1-ylmethanone, SCHEMBL29388391, CJ175172, NS00017686, (2-ethyl-1-pentyl-indol-3-yl)-(1-naphthyl)methanone, (2-ethyl-1-pentyl-1H-indol-3-yl)(naphthalen-1-yl)methanone
Theoretical properties:
molecular_formula: C26H27NO
molecular_weight: 369.5 g/mol
exact_mass: 369.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 22 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: JWH-116 is a synthetic cannabinoid receptor ligand from the naphthoylindole family. It is the indole 2-ethyl derivative of related compound JWH-018. The binding affinity of JWH-116 for the CB1 receptor is reported as Ki = 52 ± 5 nM.
In the United States, all CB1 receptor agonists of the 3-(1-naphthoyl)indole class such as JWH-116 are Schedule I Controlled Substances.
Compound: 619294-37-0
SMILES: n1(c2c(cccc2)c(c1)Cc3c4c(c(C)cc3)cccc4)CCCCC
InChIKey: FSOLXFPDIJJWBM-UHFFFAOYSA-N
Synonyms: 619294-37-0, 1H-Indole, 3-((4-methyl-1-naphthalenyl)methyl)-1-pentyl-, QKU9P2ZGM5, JWH-184, UNII-QKU9P2ZGM5, 3-[(4-methylnaphthalen-1-yl)methyl]-1-pentylindole, 3-[(4-methyl-1-naphthalenyl)methyl]-1-pentyl-1H-indole, SCHEMBL19638822, SCHEMBL29385124, JWH 184, DTXSID301030392, 3-[(4-methyl-1-naphthyl)methyl]-1-pentyl-indole, 3-[(4-Methyl-1-naphthyl)methyl]-1-pentyl-1H-indole
Theoretical properties:
molecular_formula: C25H27N
molecular_weight: 341.5 g/mol
exact_mass: 341.214349865 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 4.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: JWH-184 is a synthetic cannabinoid receptor ligand from the naphthylmethylindole family. It is the carbonyl-reduced derivative of related compound JWH-122. The binding affinity of JWH-184 for the CB1 receptor is reported as Ki = 23 ± 6 nM.
In the United States, all CB1 receptor agonists of the 3-(1-naphthylmethane)indole class such as JWH-184 are Schedule I Controlled Substances.
Compound: T981O5QY3V
SMILES: O(c1c2c(c(Cc3c4c(cccc4)n(c3)CCCCC)cc1)cccc2)C
InChIKey: OTYBPWBZUDBUQS-UHFFFAOYSA-N
Synonyms: T981O5QY3V, JWH-185, UNII-T981O5QY3V, 619294-39-2, 1H-Indole, 3-((4-methoxy-1-naphthalenyl)methyl)-1-pentyl-, SCHEMBL19638754, SCHEMBL29388385, DTXSID001030393, 1-pentyl-1h-indol-3-yl-(4-methoxy-1-naphthyl)methane, 3-[(4-Methoxy-1-naphthyl)methyl]-1-pentyl-1H-indole
Theoretical properties:
molecular_formula: C25H27NO
molecular_weight: 357.5 g/mol
exact_mass: 357.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 14.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: JWH-185 is a synthetic cannabinoid receptor ligand from the naphthoylindole family. It is the carbonyl-reduced derivative of related compound JWH-081. The binding affinity of JWH-185 for the CB1 receptor is reported as Ki = 17 ± 3 nM.
In the United States, all CB1 receptor agonists of the 3-(1-naphthylmethane)indole class such as JWH-185 are Schedule I Controlled Substances.
Compound: M88JKX4UVV
SMILES: n1(c2c(cccc2)c(c1C)Cc3c4c(ccc3)cccc4)CCCCC
InChIKey: LDTJKFUAZQDSQS-UHFFFAOYSA-N
Synonyms: M88JKX4UVV, JWH-196, UNII-M88JKX4UVV, 619294-41-6, 1H-Indole, 2-methyl-3-(1-naphthalenylmethyl)-1-pentyl-, SCHEMBL19638844, SCHEMBL29387398, DTXSID701030394, 2-Methyl-3-(1-naphthylmethyl)-1-pentyl-1H-indole
Theoretical properties:
molecular_formula: C25H27N
molecular_weight: 341.5 g/mol
exact_mass: 341.214349865 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 4.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: JWH-196 is a synthetic cannabinoid receptor ligand from the naphthylmethylindole family. It is the indole 2-methyl derivative of related compound JWH-175, and the carbonyl reduced analog of JWH-007. The binding affinity of JWH-196 for the CB1 receptor is reported as Ki = 151 ± 18 nM.
In the United States, all CB1 receptor agonists of the 3-(1-naphthylmethane)indole class such as JWH-196 are Schedule I Controlled Substances.
Compound: JWH-120
SMILES: O=C(c1c2c(c(C)cc1)cccc2)c3c4c(cccc4)n(c3)CCC
InChIKey: DUBUGSKBMMXSOU-UHFFFAOYSA-N
Synonyms: JWH-120, Methanone, (4-methyl-1-naphthalenyl)(1-propyl-1H-indol-3-yl)-, J6M7L6J6PN, UNII-J6M7L6J6PN, DTXSID20466689, RefChem:150677, DTXCID50417508, 824955-98-8, (4-methylnaphthalen-1-yl)-(1-propylindol-3-yl)methanone, CHEMBL497811, (4-methylnaphthalen-1-yl)(1-propyl-1H-indol-3-yl)methanone, SCHEMBL6325731, SCHEMBL29387914, BDBM50265747, 1-propyl-3-(4-methyl-1-naphthoyl)indole, Q6109188
Theoretical properties:
molecular_formula: C23H21NO
molecular_weight: 327.4 g/mol
exact_mass: 327.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 25
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-120 is a synthetic cannabimimetic that was discovered by John W. Huffman. It is the N-propyl analog of JWH-122. It is a potent and selective ligand for the CB2 receptor, but a weaker ligand for the CB1 receptor.  It has a binding affinity of Ki = 6.1 ± 0.7 nM at the CB2 subtype and 173 times selectivity over the CB1 subtype.
In the United States, all CB1 receptor agonists of the 3-(1-naphthoyl)indole class such as JWH-120 are Schedule I Controlled Substances.
Compound: JWH-148
SMILES: O=C(c1c2c(c(C)cc1)cccc2)c3c4c(cccc4)n(c3C)CCC
InChIKey: WRIOMNWYCFMMEY-UHFFFAOYSA-N
Synonyms: JWH-148, 824955-99-9, CHEMBL561089, GJ5UPV38RK, Methanone, (4-methyl-1-naphthalenyl)(2-methyl-1-propyl-1H-indol-3-yl)-, JWH148, SCHEMBL6325774, SCHEMBL29387466, DTXSID00669858, JWH 148, BDBM50414071, Q6109192, (4-Methyl-1-naphthalenyl)(2-methyl-1-propyl-1H-indol-3-yl)methanone, (4-Methylnaphthalen-1-yl)(2-methyl-1-propyl-1H-indol-3-yl)methanone
Theoretical properties:
molecular_formula: C24H23NO
molecular_weight: 341.4 g/mol
exact_mass: 341.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 26
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-148 is a synthetic cannabimimetic that was discovered by John W. Huffman. It is the indole 2-methyl analog of JWH-120. It is a moderately selective ligand for the CB2 receptor, with a binding affinity of Ki = 14.0 ± 1.0 nM at this subtype, and more than eight times selectivity over the CB1 subtype.
In the United States, all CB1 receptor agonists of the 3-(1-naphthoyl)indole class such as JWH-148 are Schedule I Controlled Substances.
Compound: JWH-149
SMILES: O=C(c1c2c(c(C)cc1)cccc2)c3c4c(cccc4)n(c3C)CCCCC
InChIKey: JTJAMXUOXJGSCW-UHFFFAOYSA-N
Synonyms: JWH-149, (4-Methyl-1-naphthalenyl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone, UNII-AWD731Y25Z, AWD731Y25Z, DTXSID40203331, Methanone, (4-methyl-1-naphthalenyl)(2-methyl-1-pentyl-1H-indol-3-yl)-, RefChem:150679, DTXCID40125822, 548461-82-1, JWH 149, (4-methylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone, CHEMBL561090, SCHEMBL29388381, BDBM50414072, AKOS040752216, CJ175171, DS-017473, NS00017627, Q6109194, (4-methyl-1-naphthyl)-(2-methyl-1-pentyl-indol-3-yl)methanone, (4-Methylnaphthalen-1-yl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone
Theoretical properties:
molecular_formula: C26H27NO
molecular_weight: 369.5 g/mol
exact_mass: 369.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 28
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-149 is a synthetic cannabimimetic that was discovered by John W. Huffman. It is the N-pentyl analog of JWH-148. It is a potent but only moderately selective ligand for the CB2 receptor, with a binding affinity of Ki = 0.73 ± 0.03 nM at this subtype, and more than six times selectivity over the CB1 subtype.
In the United States, all CB1 receptor agonists of the 3-(1-naphthoyl)indole class such as JWH-149 are Schedule I Controlled Substances.
Compound: Solanidine
SMILES: O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@H]5[C@@H]([C@H]6CC[C@@H](CN6[C@H]5C4)C)C)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: JVKYZPBMZPJNAJ-OQFNDJACSA-N
Synonyms: Solanidine, 80-78-4, Solatubine, Solanidin, Solatubin, Solanid-5-en-3beta-ol, 3-beta-Solanid-5-en-3-ol, Solanid-5-en-3-beta-ol, Solanid-5-en-3-ol, (3beta)-, W7801OHM8B, DTXSID701018960, NSC-76025, (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol, (3beta)-solanid-5-en-3-ol, CHEBI:28374, (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-en-7-ol, RefChem:184205, DTXCID801476971, 201-309-5, 22R,25S-Solanidanine, 22R,25S-Solanidine, Solanid-5-en-3-ol, (3.beta.)-, NSC76025, MFCD00056839, NSC 76025, Solanid-5-en-3.beta.-ol, Solanid-5-en-3-ol, CCRIS 6508, EINECS 201-309-5, BRN 0045370, UNII-W7801OHM8B, C27H43NO, Solanid-5-en-3-ol, (3-beta)-, Solanid-5-en-3b-ol, SOLANIDINE [MI], 4-21-00-01398 (Beilstein Handbook Reference), SCHEMBL336752, orb1708483, Solanid-5-en-3beta-ol(8CI), CHEMBL1980466, GTPL12500, 3-b-Solanid-5-en-3-ol(9cl), 3-beta-Solanid-5-en-3-ol(9cl), HY-N7271, Solanidine, >=97.0% (HPLC), LMST01150007, AKOS040738795, EBC-618091, FS76516, solanid-5-en-3-ol (ACD/Name 4.0), DA-67683, MS-26717, NCI60_041673, CS-0111098, C06543, G12145, Q3489153, (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol, Solatubin, Solanidine (6CI,7CI), Solanidin, Solanid-5-en-3EC-ol (8CI), Solatubine, 1H-Naphth[2',1':4,5]indeno[1,2-b]indolizine, solanid-5-en-3-ol deriv.,Solanid-5-en-3-ol, (3EC)-, NSC 76025
Theoretical properties:
molecular_formula: C27H43NO
molecular_weight: 397.6 g/mol
exact_mass: 397.334464995 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 29
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 218.5 °C
Descriptions:
pubchem: Solanidine is a 3beta-hydroxy-Delta(5)-steroid, a solanid-5-en-3-ol and a steroid alkaloid fundamental parent. It has a role as a toxin and a plant metabolite. It is a conjugate base of a solanidine(1+).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Solanidine is a poisonous steroidal alkaloid chemical compound that occurs in plants of the family Solanaceae, such as potato and Solanum americanum. The sugar portion of glycoalkaloids hydrolyses in the body, leaving the solanidine portion.
SMILES: O[C@@H]1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H]5C(C6CC[C@@H](CN6[C@H]5C4)C)C)(C)CC3)CC2)(C)CC1
InChIKey: QUWNEFUTLSJCBF-BLNYFZERSA-N
Theoretical properties:
Physical properties:
Descriptions: