JAZL/ChemGist-CHON huggingface dataset:
Compound: Ethylnorepinephrine
SMILES: Oc1c(O)ccc(c1)C(O)C(N)CC
InChIKey: LENNRXOJHWNHSD-UHFFFAOYSA-N
Synonyms: Ethylnorepinephrine, 536-24-3, butanephrine, M6AY4VCZ0A, alpha-(1-Aminopropyl)-3,4-dihydroxybenzyl alcohol, DTXSID10968369, RefChem:139192, DTXCID601395949, 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol, Etanor;Butanephrine, UNII-M6AY4VCZ0A, (+/-)-Ethylnorepinephrine, E.N.S., Spectrum_001541, SpecPlus_000790, Spectrum2_001644, Spectrum3_001899, Spectrum4_000584, Spectrum5_001482, 4-(2-Amino-1-hydroxybutyl)-1,2-benzenediol, E.N.E, BSPBio_003438, KBioGR_001048, KBioSS_002021, CHEMBL31159, DivK1c_006886, SCHEMBL249736, SPBio_001767, ETHYLNOREPINEPHRINE [MI], SCHEMBL29711047, KBio1_001830, KBio2_002021, KBio2_004589, KBio2_007157, KBio3_002941, 3198-07-0(HCl salt), CHEBI:134857, ETHYLNOREPINEPHRINE [VANDF], HY-B1105, ETHYLNOREPINEPHRINE [WHO-DD], CS-4701, NCGC00178063-01, SBI-0051921.P002, Noradrenaline (Norepinephrine) Impurity 16, NS00114029, AB00053708_02, Q5404510, benzene, 1-(2-amino-1-hydroxy)butyl-3,4-dihydroxy-, BRD-A68509429-003-03-9, .ALPHA.-(1-AMINOPROPYL)-3,4-DIHYDROXYBENZYL ALCOHOL
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: 86.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ethylnorepinephrine is a member of catechols.
chembl: ETHYLNOREPINEPHRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Ethylnorepinephrine, sold under the brand names Etanor, Bronkephrine, and Butanefrine, is a sympathomimetic and bronchodilator medication related to norepinephrine. It activates both α and β adrenergic receptors.
Patent:
Compound: protokylol
SMILES: O1c2c(ccc(c2)CC(NCC(O)c3cc(O)c(O)cc3)C)OC1
InChIKey: LUMAEVHDZXIGEP-UHFFFAOYSA-N
Synonyms: protokylol, 136-70-9, Protoquilol, Protokylolum, 8Y5Y4EEO2V, protochilolo, alpha-(alpha-methyl-3,4-methylenedioxyphenethylamino)methyl protocatechuyl alcohol, RefChem:870041, 205-255-3, Caytine, JB 251, 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol, Protokylolum [INN-Latin], Protoquilol [INN-Spanish], Protokylol [INN:BAN], EINECS 205-255-3, UNII-8Y5Y4EEO2V, AN 1031, Palisan, Asmeti, JB-251, PROTOKYLOL [MI], PROTOKYLOL [INN], 4-[2-[[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]amino]-1-hydroxyethyl]-1,2-benzenediol hydrochloride, 1-(3,4-Dihydroxyphenyl)-2-(1-(3,4-methylendioxyphenyl)-2-propylamino)ethanol, 1-(3,4-Dihydroxyphenyl)-2-(alpha-methyl-3,4-methylendioxyphenethylamino)ethanol, PROTOKYLOL [WHO-DD], SCHEMBL50567, orb1702912, CHEMBL1201273, DTXSID20861796, CHEBI:135413, BDBM50238665, EBC-26615, AKOS040746257, DB06814, 4-(2-((1-(benzo[d][1,3]dioxol-5-yl)propan-2-yl)amino)-1-hydroxyethyl)benzene-1,2-diol, 4-(2-{[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]amino}-1-hydroxyethyl)benzene-1,2-diol, NCGC00274276-01, DA-57164, HY-114630, CS-0063616, NS00007265, EN300-23818530, Q7252009, 1,2-Benzenediol, 4-[2-[[2-(1,3-benzodioxol-5-yl)-1-methylethyl]amino]-1-hydroxyethyl]-, 4-(2-([2-(1,3-Benzodioxol-5-yl)-1-methylethyl]amino)-1-hydroxyethyl)-1,2-benzenediol #, 4-(2-{[1-(1,3-dioxaindan-5-yl)propan-2-yl]amino}-1-hydroxyethyl)benzene-1,2-diol
Theoretical properties:
molecular_formula: C18H21NO5
molecular_weight: 331.4 g/mol
exact_mass: 331.14197277 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 91.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Protokylol is a member of benzodioxoles.
chembl: PROTOKYLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Protokylol, sold under the brand name Ventaire, is a β-adrenergic receptor agonist used as a bronchodilator in Europe and the United States.
It is methylenedioxyphenyl-isoproterenol.
The Para-Methoxyamphetamine (PMA) analog is twice the potency as the tenamfetamine analog.
SMILES: O=C(c1c(O)c(c(O)cc1OC)CC=C(C)C)/C=C/c2ccc(O)cc2
InChIKey: ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of chalcones that is <i>trans</i>-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from <em>Humulus lupulus</em>, it induces apoptosis in human malignant glioblastoma cells.
chembl: XANTHOHUMOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=C(c1c(O)cc(O)cc1)/C=C/c2cc(O)c(O)cc2
InChIKey: AYMYWHCQALZEGT-ORCRQEGFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A chalcone that is (<i>E</i>)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'.
chembl: BUTEIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(c1c(O)c(O)c(O)cc1)/C=C/c2cc(O)c(O)cc2
InChIKey: GSBNFGRTUCCBTK-DAFODLJHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of  chalcones that is  <i>trans</i>-chalcone substituted by hydroxy groups at positions 3, 4, 2', 3', and 4' respectively.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Tricyclo(3.1.0,02,6)hex-3-ene
SMILES: C1=CC2C3C1C23
InChIKey: VMQPMGHYRISRHO-UHFFFAOYSA-N
Synonyms: Tricyclo(3.1.0,02,6)hex-3-ene, Tricyclo[3.1.0.02,6]hex-3-ene, 659-85-8, DTXSID00216109, Tricyclo(3.1.0.02,6)hex-3-ene, RefChem:1100356, DTXCID50138600, Benzvalene, Tricyclo(2.1.1.05,6)hex-2-ene, SCHEMBL1360626, SCHEMBL3923538, Tricyclo[3.1.0.0~2,6~]hex-3-ene, Q416723
Theoretical properties:
molecular_formula: C6H6
molecular_weight: 78.11 g/mol
exact_mass: 78.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 3,3'-Bicylopropenyl
SMILES: C1=CC1C2C=C2
InChIKey: HVWGZGIZCKXHJV-UHFFFAOYSA-N
Synonyms: 3,3'-Bicylopropenyl, 62595-44-2, 3,3'-bicyclopropenyl, Bi-2-cyclopropen-1-yl, 1,1'-Bi(cycloprop-2-ene), SCHEMBL1063557, DTXSID10211640, Q1083122
Theoretical properties:
molecular_formula: C6H6
molecular_weight: 78.11 g/mol
exact_mass: 78.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 874450-44-9
SMILES: O=C(Nc1ccc(-c2cnccc2)cc1)CCCCN3CCOCC3
InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N
Synonyms: 874450-44-9, WAY 317538, WAY-317538, M92TU1EZ75, SEN-12333, N-(4-(3-Pyridinyl)phenyl)-4-morpholinepentanamide, 4-Morpholinepentanamide, N-(4-(3-pyridinyl)phenyl)-, RefChem:194790, WAY317538, SEN 12333, SEN12333, 5-Morpholino-N-(4-(pyridin-3-yl)phenyl)pentanamide, 5-(Morpholin-4-yl)-N-[4-(pyridin-3-yl)phenyl]pentanamide, 5-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)pentanamide, CHEMBL1084615, CHEMBL565540, XCHIZTUBUXZESJ-UHFFFAOYSA-N, UNII-M92TU1EZ75, SCHEMBL676043, orb1305657, SCHEMBL29447952, DTXSID30670437, GLXC-03623, EX-A3487, BDBM50300802, AKOS024458162, SEN 12333?, NCGC00379128-01, AC-36424, BS171067, DA-57791, MS-25175, HY-107678, CS-0029164, F88156, 5-morpholino-N-[4-(3-pyridyl)phenyl]pentanamide, 5-(4-Morpholinyl)-N-(4-(3-pyridyl)phenyl)pentanamide, 5-morpholin-4-yl-pentanoic acid (4-pyridin-3-yl-phenyl)-amide, 5-Morpholin-4-ylpentanoic acid(4-pyridin-3-ylphenyl)amide hydrochloride
Theoretical properties:
molecular_formula: C20H25N3O2
molecular_weight: 339.4 g/mol
exact_mass: 339.19467705 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 54.5 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: WAY-317538 (SEN-12333) is a drug that acts as a potent and selective full agonist for the α7 subtype of neural nicotinic acetylcholine receptors. It was not the most potent compound in the series, but was selected for further development on the basis of its high selectivity over related receptors, ease of synthesis, and good in vivo properties including high oral bioavailability and good brain penetration. It has nootropic and neuroprotective effects in animal studies, and is being investigated as a potential treatment for neurodegenerative and neurocognitive conditions including Alzheimer's disease and schizophrenia.
Compound: Guibourtinidol
SMILES: O1c2c(ccc(c2)O)C[C@@H]([C@H]1c3ccc(O)cc3)O
InChIKey: RHYGXRGFSFQNLC-DZGCQCFKSA-N
Synonyms: Guibourtinidol, 251909-54-3, RefChem:144722, (2R,3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol, (2R,3S)-2-(4-hydroxyphenyl)chroman-3,7-diol, SCHEMBL15676682, DTXSID201029376, LMPK12020007, (2R,3S)-2-(4-Hydroxyphenyl)-3,7-chromanediol
Theoretical properties:
molecular_formula: C15H14O4
molecular_weight: 258.27 g/mol
exact_mass: 258.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Guibourtinidol is a flavan-3-ol. It can be found in the heartwood of Cassia abbreviata.
Compound: SCHEMBL8844522
SMILES: O=C1N(C(=O)CC1)CC2CN3C(CN(c4ncccn4)CC3)CC2
InChIKey: UXWBIYCPUVWKHP-UHFFFAOYSA-N
Synonyms: SCHEMBL8844522, L001398, Q7639946, 1-[(2-Pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione
Theoretical properties:
molecular_formula: C17H23N5O2
molecular_weight: 329.4 g/mol
exact_mass: 329.18517499 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 69.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Ebalzotan
SMILES: O=C(NC(C)C)c1c2c(OC[C@@H](C2)N(C(C)C)CCC)ccc1
InChIKey: UEAKCKJAKUFIQP-OAHLLOKOSA-N
Synonyms: Ebalzotan, 149494-37-1, WV4B56N49H, (R)-N-Isopropyl-3-(isopropylpropylamino)-5-chromancarboxamide, DTXSID601029378, ebalzotanum, RefChem:136165, DTXCID701514637, Ebalzotan [INN], NAE-086, UNII-WV4B56N49H, SCHEMBL247755, orb1980200, CHEMBL1742470, BDBM85826, (R)-N-Isopropyl-3-[isopropyl(propyl)amino]-3,4-dihydro-2H-1-benzopyran-5-carboxamide, Q5331493, (r)-3,4-dihydro-N-isopropyl-3-(N-isopropyl-N-propylamino)-2h-1-benzopyra n-5-carboxamide
Theoretical properties:
molecular_formula: C19H30N2O2
molecular_weight: 318.5 g/mol
exact_mass: 318.230728204 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: EBALZOTAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ebalzotan (developmental code name NAE-086) is a selective 5-HT1A receptor agonist. It was under development as an antidepressant and anxiolytic agent but produced undesirable side effects in phase I clinical trials and was subsequently discontinued.
Compound: SCHEMBL15655674
SMILES: O=C(OC)C(c1ccc(C)cc1)C2NCCCC2
InChIKey: WJZNCJIOIACDBR-UHFFFAOYSA-N
Synonyms: SCHEMBL15655674, PD192460, methyl (4-methylphenyl)(2-piperidinyl)acetate, AM-814/41094477, Q4637178
Theoretical properties:
molecular_formula: C15H21NO2
molecular_weight: 247.33 g/mol
exact_mass: 247.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Osemozotan
SMILES: O1c2c(OC[C@@H]1CNCCCOc3cc4OCOc4cc3)cccc2
InChIKey: MEEQBDCQPIZMLY-HNNXBMFYSA-N
Synonyms: Osemozotan, 137275-81-1, M65825806Q, DTXSID90160127, OSEMOZOTANUM, RefChem:168669, DTXCID4082618, Osemozotan [INN], Osemozotan (hydrochloride), (S)-3-(Benzo[d][1,3]dioxol-5-yloxy)-N-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)propan-1-amine, 3-(1,3-Benzodioxol-5-yloxy)-N-(((2S)-2,3-dihydro-1,4-benzodioxin-2-yl)methyl)propan-1-amine, 5-(3-((2S)-(1,4-BENZODIOXAN-2-YLMETHYL)AMINO)PROPOXY)-1,3-BENZODIOXOL, UNII-M65825806Q, MKC 242;MKC-242;MKC242, orb1738640, SCHEMBL1548269, CHEMBL1742408, SCHEMBL29379490, CS-0018818, NS00069218, BRD-K60371362-001-01-7, 3-[(2H-1,3-Benzodioxol-5-yl)oxy]-N-{[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}propan-1-amine
Theoretical properties:
molecular_formula: C19H21NO5
molecular_weight: 343.4 g/mol
exact_mass: 343.14197277 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 58.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: OSEMOZOTAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Osemozotan (MKC-242) is a selective 5-HT1A receptor agonist with some functional selectivity, acting as a full agonist at presynaptic and a partial agonist at postsynaptic 5-HT1A receptors. 5-HT1A receptor stimulation influences the release of various neurotransmitters including serotonin, dopamine, norepinephrine, and acetylcholine. 5-HT1A receptors are inhibitory G protein-coupled receptor.  
Osemozotan has been shown in animal studies to have antidepressant, anxiolytic, antiobsessional, serenic, and analgesic effects. It is used to investigate the role of 5-HT1A receptors in modulating the release of dopamine and serotonin in the brain and their involvement in addiction to stimulants such as cocaine and methamphetamine.
Compound: MECIADANOL
SMILES: O1c2c(c(O)cc(c2)O)C[C@@H]([C@H]1c3cc(O)c(O)cc3)OC
InChIKey: PDHSAQOQVUXZGQ-JKSUJKDBSA-N
Synonyms: MECIADANOL, 65350-86-9, 3-O-methylcatechin, Meciadanolum, 2H64SE2UXS, (2R,3S)-3-Methoxy-3',4',5,7-flavantetrol, (2R,3S)-2-(3,4-dihydroxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol, DTXSID201024352, 2-Methoxy-5,7,3',4'-tetrahydroxyflavan, 3-Mthf, 3',4',5,7-Tetrahydroxy-3-methoxyflavan, RefChem:156201, 2H-1-Benzopyran-5,7-diol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3-methoxy-, DTXCID201508564, 265-710-7, Meciadanol [INN], (2R,3S)-2-(3,4-Dihydroxyphenyl)-3-methoxychroman-5,7-diol, Meciadanolum [Latin], UNII-2H64SE2UXS, (2R,3S)-2-(3,4-DIHYDROXYPHENYL)-3-METHOXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-5,7-DIOL, EINECS 265-710-7, Zy 15029, (2R,3S)-2-(3,4-Dihydroxyphenyl)-3-methoxy-5,7-chromandiol, SCHEMBL790768, CHEMBL2106853, SCHEMBL29929029, 3-O-METHYL-(+)-CATECHIN, NS00056178, Q3073725, (2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-3-methoxy-2H-1-benzopyran-5,7-diol
Theoretical properties:
molecular_formula: C16H16O6
molecular_weight: 304.29 g/mol
exact_mass: 304.09468823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 99.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MECIADANOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Meciadanol is a synthetic O-methylated flavanol. It is the 3-O-methylation of catechin.
It inhibits histidine decarboxylase in rats.
Compound: JWH-210
SMILES: O=C(c1c2c(c(CC)cc1)cccc2)c3c4c(cccc4)n(c3)CCCCC
InChIKey: LACIUQLUNACUKC-UHFFFAOYSA-N
Synonyms: JWH-210, 824959-81-1, R18JYO04PY, (4-Ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone, J2.929.916A, DTXSID301010019, RefChem:792607, DTXCID90908768, 4-Ethylnaphthalen-1-yl-(1-pentylindol-3-yl)methanone, (4-ethylnaphthalen-1-yl)-(1-pentylindol-3-yl)methanone, JWH 210, CHEMBL549603, 1-Pentyl-3-(4-ethyl-naphthoyl)indoleJWH 210, 1-Pentyl-3-(4-ethyl-naphthoyl)indole JWH 210, (4-ethylnaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone, 1-Pentyl-3-(4-ethyl-naphthoyl)indole JWH 210 (1.0mg/ml in Acetonitrile), JWH-210;  (4-Ethylnaphthalen-1-yl)(1-pentylindol-3-yl)methanone;  (4-Ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone, 4-Methyl-JWH 018, UNII-7H0XW15CON, UNII-R18JYO04PY, JWH182, SCHEMBL6325541, SCHEMBL29361797, CHEBI:186515, LACIUQLUNACUKC-UHFFFAOYSA-N, BRC83352, BDBM50414058, AKOS015951328, 1-Pentyl-3-(4-ethyl-naphthoyl)indole, CCG-208740, FP26828, 1-Pentyl-3-(4-ethyl-1-napthoyl)indole, CJ175175, NS00008885, Q4041748, (4-ethyl-1-naphthalenyl)(1-pentyl-1h-indol-3-yl)-methanone, Methanone, (4-ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-, JWH-210 ((4-Ethylnaphthalen-1-yl)(1-pentylindol-3-yl)methanone) 0.1 mg/ml in Acetonitrile, JWH-210 ((4-Ethylnaphthalen-1-yl)(1-pentylindol-3-yl)methanone) 1.0 mg/ml in Acetonitrile
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:
pubchem: JWH182 is an indolecarboxamide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JWH-210 is an analgesic chemical from the naphthoylindole family, which acts as a potent cannabinoid agonist at both the CB1 and CB2 receptors, with Ki values of 0.46 nM at CB1 and 0.69 nM at CB2. It is one of the most potent 4-substituted naphthoyl derivatives in the naphthoylindole series, having a higher binding affinity (i.e. lower Ki) at CB1 than both its 4-methyl and 4-n-propyl homologues JWH-122 (CB1 Ki 0.69 nM) and JWH-182 (CB1 Ki 0.65 nM) respectively, and than the 4-methoxy compound JWH-081 (CB1 Ki 1.2 nM). It was discovered by and named after John W. Huffman.
JWH-210 may be neurotoxic to animals when administered in high doses.
Compound: hemopressin
SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1[nH]cnc1)CO)CC(C)C)Cc2ccccc2)CCCCN)Cc3ccccc3)CC(=O)N)C(C)C)[C@H]4NCCC4
InChIKey: DUTLYPZZJJBEAJ-QISMNGAHSA-N
Synonyms: hemopressin, 568588-77-2, PVNFKFLSH, DTXSID301029393, RefChem:145551, DTXCID201514656, Hemopressin (rat), Hemopressin(rat), CHEMBL510801, (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid, orb1679447, SCHEMBL29393495, HY-P1090, BDBM50242451, EX-A14220, AKOS024456765, DA-74088, MS-33311, CS-0027673, Q5712532
Theoretical properties:
molecular_formula: C53H77N13O12
molecular_weight: 1088.3 g/mol
exact_mass: 1087.58146494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 14
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 33
heavy_atom_count: 78
topological_polar_surface_area: 400 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: HEMOPRESSIN is a protein listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hemopressin (Hp) is an alpha hemoglobin fragment with the sequence PVNFKFLSH, originally identified in extracts of rat brain using an enzyme capture technique. It binds cannabinoid receptors, acting as an inverse agonist at CB1 receptors. Longer forms of hemopressin containing 2-3 additional amino acids on the N-terminus have been identified in extracts of mouse brain. These longer hemopressin peptides, named RVD-Hpα and VD-Hpα, bind to CB1 receptors and were originally reported to be agonists. In addition to the Hp peptides from alpha hemoglobin, a related peptide from beta hemoglobin has been found in mouse brain extracts; this peptide, named VD-Hpβ, is also an agonist at CB1 cannabinoid receptors. Hemopressin is not an endogenous peptide but rather an extraction artefact. The only endogenous peptide found endogenously at physiological conditions is RVD-hemopressin (pepcan-12), which has more recently been shown to be a negative allosteric modulator of CB1 receptors and positive allosteric modulator of CB2 receptors. RVD-hemopressin (pepcan-12) is generated from a pro-peptide called pepcan-23 and these peptides are exclusively found in noradrenergic neurons in the brain and in the adrenal medulla.
The original Hp peptide reduces sensitivity to painful stimuli in an experimental model of hyperalgesia. Hp also reduces food intake in mice. However, it remains to be shown if Hp is an endogenous brain peptide. The original purification used boiling acid to extract the peptide from rat brain, and hot acid can specifically cleave D-P bonds. The N-terminally-extended forms RVD-Hpα and VD-Hpα may represent the true endogenous forms.
Compound: JWH-122
SMILES: O=C(c1c2c(c(C)cc1)cccc2)c3c4c(cccc4)n(c3)CCCCC
InChIKey: HUKJQMKQFWYIHS-UHFFFAOYSA-N
Synonyms: JWH-122, 619294-47-2, DEA No. 7122, JWH 122, 44147RI31X, J2.929.917J, DTXSID00210965, RefChem:792606, DTXCID30133456, (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone, UNII-44147RI31X, (4-methylnaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone, (4-methylnaphthalen-1-yl)-(1-pentylindol-3-yl)methanone, CHEMBL557004, Methanone, (4-methyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-, 1-Pentyl-3-(4-methylnaphthoyl)indoleJWH-122, JWH-122; (4-Methylnaphthalen-1-yl)(1-pentylindol-3-yl)methanone, (4-Methyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone, SCHEMBL14774000, SCHEMBL29358947, JWH-122, 1mg/ml in Methanol, HUKJQMKQFWYIHS-UHFFFAOYSA-N, (4-Methyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-methanone, JWH -122, JWH-122, 0.1mg/ml in Methanol, BDBM50414070, 1-Pentyl-3-(4-methylnaphthoyl)indole, AKOS022172514, CCG-208713, FP26830, 1-Pentyl-3-(4-methyl-1-napthoyl)indole, NS00005795, C22796, 1-PENTYL-3-(4-METHYL-1-NAPHTHOYL) INDOLE, Q2732651, JWH-122 (1-pentyl-3-(4-methyl-1-napthoyl)indole), 4-Methylnaphthalen-1-yl-(1-pentylindol-3-yl)methanone, JWH-122 ((4-Methylnaphthalen-1-yl)(1-pentylindol-3-yl)methanone), JWH-122 ((4-Methylnaphthalen-1-yl)(1-pentylindol-3-yl)methanone) 0.1 mg/ml in Acetonitrile, JWH-122 ((4-Methylnaphthalen-1-yl)(1-pentylindol-3-yl)methanone) 1.0 mg/ml in Acetonitrile
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: 6
heavy_atom_count: 27
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-122 is a synthetic cannabimimetic that was discovered by John W. Huffman. It is a methylated analogue of JWH-018. It has a Ki of 0.69 nM at CB1 and 1.2 nM at CB2.
In January 2015, over 40 people were reportedly sickened after eating a holiday bread called Rosca de reyes purchased at a bakery in Santa Ana, California, that was laced with JWH-122.