JAZL/ChemGist-CHON huggingface dataset:
Compound: OXYFEDRINE
SMILES: O=C(c1cc(OC)ccc1)CCN[C@H]([C@H](O)c2ccccc2)C
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Synonyms: OXYFEDRINE, 15687-41-9, Oxifedrina, Oxyfedrinum, (-)-oxyfedrine, DWL616XF1K, DTXSID0023408, 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one, 1-Propanone, 3-((2-hydroxy-1-methyl-2-phenylethyl)amino)-1-(3-methoxyphenyl)-, (R-(R*,S*))-, Oxifedrine, Oxiphedrin, Oxyphedrin, 3-{[(1R,2S)-1-HYDROXY-1-PHENYLPROPAN-2-YL]AMINO}-1-(3-METHOXYPHENYL)PROPAN-1-ONE, 3-(((1R,2S)-1-hydroxy-1-phenylpropan-2-yl)amino)-1-(3-methoxyphenyl)propan-1-one, RefChem:389175, DTXCID303408, C01DX03, Oxifedrinum, Dl-Oxyphedrinum, Oxyfedrinum [INN-Latin], Oxifedrina [INN-Spanish], UNII-DWL616XF1K, Oxyfedrine [INN:BAN:DCF], Oxyfedrine (INN), OXYFEDRINE [INN], DL-Oxyfedrin, DL-Oxyfedrine, NCGC00182060-02, GDYUVHBMFVMBAF-LIRRHRJNSA-N, OXYFEDRINE [MI], OXYFEDRINE [WHO-DD], SCHEMBL152553, orb1689235, CHEMBL1651913, CHEBI:135343, AC-904, AKOS025402433, DL-3-((beta-Hydroxy-alpha-methylphenethyl)amino)-3'-methoxy-propiophenone, DB13398, Propiophenone, 3-((beta-hydroxy-alpha-methylphenethyl)amino)-3'-methoxy-, stereoisomer, 1-Propanone, 3-((2-hydroxy-1-methyl-2-phenylethyl)amino)-1-(3-methoxyphenyl)-, (R*,S*)-(+-)-, FO170117, HY-112070, CS-0043279, D08321, BRD-K73027814-003-01-0, 3-(((alphaS,betaR)-beta-Hydroxy-alpha-methylphenethyl)amino)-3'-methoxypropiophenone, 3-[[(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-1-(3-methoxyphenyl)propan-1-one, 3-[[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino]-1-(3-methoxyphenyl)-1-propanone;, 3-{[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]amino}-1-[3-(methyloxy)phenyl]propan-1-one, 1-PROPANONE, 3-(((1S,2R)-2-HYDROXY-1-METHYL-2-PHENYLETHYL)AMINO)-1-(3-METHOXYPHENYL)-, 21071-51-2, 3-(((.ALPHA.S,.BETA.R)-.BETA.-HYDROXY-.ALPHA.-METHYLPHENETHYL)AMINO)-3'-METHOXYPROPIOPHENONE
Theoretical properties:
molecular_formula: C19H23NO3
molecular_weight: 313.4 g/mol
exact_mass: 313.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 23
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxyfedrine is an aromatic ketone.
chembl: OXYFEDRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxyfedrine, sold under the brand names Ildamen and Myofedrin among others, is a sympathomimetic agent and coronary vasodilator which is used in the treatment of coronary heart disease, angina pectoris, and acute myocardial infarction. It is taken by mouth or intravenously.
The drug acts as a β-adrenergic receptor partial agonist. It may also act as a norepinephrine releasing agent via its major active metabolite norephedrine. Oxyfedrine is a phenethylamine and amphetamine derivative.
Oxyfedrine has been marketed in Europe, Hong Kong, India, Central America, and elsewhere. It appears to remain marketed only in India.
Compound: PRENYLAMINE
SMILES: N(C(Cc1ccccc1)C)CCC(c2ccccc2)c3ccccc3
InChIKey: IFFPICMESYHZPQ-UHFFFAOYSA-N
Synonyms: PRENYLAMINE, 390-64-7, DL-Prenylamine, Prenilamina, Prenylaminum, N-(3,3-Diphenylpropyl)-alpha-methylphenethylamine, B-436, 1-Phenyl-2-(1',1'-diphenylpropyl-3'-amino)propane, N-(1-Methyl-2-phenylethyl)-gamma-phenylbenzenepropanamine, Benzenepropanamine, N-(1-methyl-2-phenylethyl)-gamma-phenyl-, K2OH82Z000, DTXSID0048555, (3,3-diphenylpropyl)(1-phenylpropan-2-yl)amine, RefChem:868484, C01DX02, DTXCID10197056, 206-869-4, Hostaginan, Bismethin, Corpax, Elecor, Falliocor, Synadrin, Valecor, Prenylamine (vasodilator), Sandoz 13-194, SAN 13-194, 3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine, CHEMBL24072, Carditin, Benzenepropanamine, N-(1-methyl-2-phenylethyl)-.gamma.-phenyl-, Prenylaminum [INN-Latin], Prenilamina [INN-Spanish], Prenylamine [USAN:INN:BAN], C24H27N, EINECS 206-869-4, BRN 2060323, UNII-K2OH82Z000, N-(3,3-Diphenylpropyl)-alpha-methylphenaethylamin [German], Corontin (Salt/Mix), PRENYLAMINE [MI], N-(3'-Phenylo-2-propylo)-1,1-diphenylo-3-propyloamine [Polish], Prestwick0_000560, Prestwick1_000560, Prestwick2_000560, PRENYLAMINE [INN], Prenylamine (USAN/INN), PRENYLAMINE [USAN], PRENYLAMINE [MART.], Oprea1_229505, PRENYLAMINE [WHO-DD], N-(3,3-Diphenylpropyl)-alpha-methylphenaethylamin, SCHEMBL182253, SPBio_002560, CHEBI:8397, N-(3'-Phenyl-2-propyl)-1,1-diphenyl-3-propyloamine, Phenethylamine, N-(3,3-diphenylpropyl)-alpha-methyl-, N-(3'-Phenylo-2-propylo)-1,1-diphenylo-3-propyloamine, HMS3604C22, HY-A0257, MSK10680, BDBM50017723, EBC-26610, MFCD00242807, PDSP1_001083, PDSP2_001067, AKOS025150812, DB04825, CS-0017601, NS00009915, D02383, EN300-18552722, N-(3,3-Diphenylpropyl)-.alpha.-methylphenaethylamin, N-(3,3-Diphenylpropyl)-.alpha.-methylphenethylamine, Q7240579, BRD-A10662413-043-11-2, (3,3-Diphenyl-propyl)-(1-methyl-2-phenyl-ethyl)-amine, N-(1-Methyl-2-phenylethyl)-|A-phenylbenzenepropanamine, Phenethylamine, N-(3,3-diphenylpropyl)-.alpha.-methyl-, N-(1-methyl-2-phenyl-ethyl)-3,3-diphenyl-propan-1-amine, N-(1-Methyl-2-phenylethyl)-.gamma.-phenylbenzenepropanamine, N-(1-Methyl-2-phenylethyl)-3,3-diphenyl-1-propanamine #, Prenylamine(3,3-Diphenyl-propyl)-(1-methyl-2-phenyl-ethyl)-amine
Theoretical properties:
molecular_formula: C24H27N
molecular_weight: 329.5 g/mol
exact_mass: 329.214349865 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 8
heavy_atom_count: 25
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Prenylamine is a diarylmethane.
chembl: PRENYLAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Prenylamine (Segontin) is a calcium channel blocker of the amphetamine chemical class that was used as a vasodilator in the treatment of angina pectoris. It produces amphetamine as a metabolite.
Compound: Propacetamol
SMILES: O=C(Oc1ccc(NC(=O)C)cc1)CN(CC)CC
InChIKey: QTGAJCQTLIRCFL-UHFFFAOYSA-N
Synonyms: Propacetamol, 66532-85-2, Propacetamolum, 5CHW4JMR82, DTXSID3057800, DTXCID7031589, 4-acetamidophenyl 2-(diethylamino)acetate, RefChem:176249, N02BE05, N, N-diethylglycine 4'-hydroxyacetanilide ester, 266-390-1, Propacetamol [INN], (4-acetamidophenyl) 2-(diethylamino)acetate, Glycine, N,N-diethyl-, 4-(acetylamino)phenyl ester, Propacetamol (INN), Propacetamolum [Latin], EINECS 266-390-1, Propacetamol [INN:BAN], UNII-5CHW4JMR82, Propacetamol (Standard), PROPACETAMOL [MI], SCHEMBL26155, PROPACETAMOL [WHO-DD], N,N-Diethylglycine, ester with 4'-hydroxyacetanilide, CHEMBL1851805, CHEBI:135089, QTGAJCQTLIRCFL-UHFFFAOYSA-N, Tox21_113811, 4-Acetamidophenyl N,N-diethylglycinate, AKOS015890722, DB09288, HY-145453R, NCGC00253689-01, MS-23737, CAS-66532-85-2, HY-145453, CS-0374746, NS00010541, D07294, Q907888, BRD-K54496168-003-01-2
Theoretical properties:
molecular_formula: C14H20N2O3
molecular_weight: 264.32 g/mol
exact_mass: 264.14739250 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 19
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 434.5ºC at 760 mmHg
solubility: Soluble
Descriptions:
pubchem: Propacetamol is an alpha-amino acid ester.
chembl: PROPACETAMOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Propacetamol is a prodrug form of paracetamol which is formed from esterification of paracetamol, and the carboxylic acid diethylglycine. This has the advantage of making it more water-soluble. It is used in post-operative care and is delivered by I.V. It is given if the patient is unable to take oral or rectally delivered paracetamol and nonsteroidal anti-inflammatory drugs (NSAIDs) are contraindicated. The onset of analgesia from propacetamol is more rapid than paracetamol given orally.
2 grams of propacetamol are equivalent to 1g of paracetamol.
Compound: DROTEBANOL
SMILES: O(c1c(OC)ccc2c1[C@]34[C@@](O)(CC[C@H](C3)O)[C@@H](C2)N(C)CC4)C
InChIKey: LCAHPIFLPICNRW-SVYNMNNPSA-N
Synonyms: DROTEBANOL, oxymetebanol, Oxymethebanol, Metebanyl, 3176-03-2, Drotebanolum, 7RS2Q8MCK8, IDS-ND-018, DTXSID301017908, 14-hydroxydihydro-6 beta-thebainol 4-methyl ether, drotebanolo, RefChem:135843, 3,4-dimethoxy-17-methylmorphinan-6 beta,14-diol, DTXCID801476090, (1R,9R,10S,13R)-3,4-dimethoxy-17-methyl-17-azatetracyclo(7.5.3.01,1?.02,?)heptadeca-2(7),3,5-triene-10,13-diol, 3,4-Dimethoxy-17-methylmorphinan-6beta,14-diol, Drotebanol (INN), Oxymetebanol (JAN), DROTEBANOL [INN], OXYMETEBANOL [JAN], RAM-326, (1R,9R,10S,13R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol, Drotebanolum [INN-Latin], Drotebanol [INN:BAN:DCF], DEA No. 9335, Metebanyl (TN), DROTEBANOL [MI], 14-Hydroxy-6-beta-thebainol 4-methyl ether, UNII-7RS2Q8MCK8, DROTEBANOL [MART.], Dihydro-14-hydroxy-4-O-methyl-6-beta-thebainol, DROTEBANOL [WHO-DD], SCHEMBL98993, 14-Hydroxydihydro-6-beta-thebainol 4-methyl ether, 3,4-Dimethoxy-17-methylmorphinan-6-beta,14-diol, Dihydro-14-hydroxy-6-beta-thebainol 4 methyl ester, 6-beta,14-Dihydroxy-3,4-dimethoxy-N-methylmorphinan, Morphinan-6-beta,14-diol, 3,4-dimethoxy-17-methyl-, CHEMBL3989452, SCHEMBL31290278, CHEBI:31951, Morphinan, 6-beta,14-dihydroxy-3,4-dimethoxy-N-methyl-, D01496, Q5308615
Theoretical properties:
molecular_formula: C19H27NO4
molecular_weight: 333.4 g/mol
exact_mass: 333.19400834 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxymetebanol is an organic molecular entity.
chembl: DROTEBANOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Drotebanol (Oxymethebanol) is a morphinan derivative that acts as an opioid agonist. It was invented by Sankyo Company in Japan during the 1970s. It is synthesised from thebaine. 
Drotebanol has powerful antitussive (cough suppressant) effects, and is around 10x more potent than codeine in producing this effect. It also has analgesic effects several times stronger than codeine, but weaker than morphine. In animal studies it was found to be moderately addictive and produced limited physical dependence, but not as severe as that seen with morphine or pethidine.  It was previously marketed for human use under the brand name Metebanyl, although it is now no longer used in medicine.
It is currently a Schedule I Narcotic controlled substance in the United States with a DEA ACSCN of 9335 and an annual aggregate manufacturing quota of zero.
Compound: 4-Deoxyneosamine C
SMILES: O=C[C@H](N)[C@@H](O)[C@H](N)[C@H](O)C
InChIKey: UOKKJQVOZSYEJM-JGWLITMVSA-N
Synonyms: 4-Deoxyneosamine C, 2,6-Diamino-2,4,6-trideoxy-D-xylo-hexopyranoside, RefChem:912476, GlyTouCan:G71051OE, G71051OE, (2R,3S,4R,5R)-2,4-diamino-3,5-dihydroxyhexanal, UNII-MD3HE5G5RE, SCHEMBL2012068, D-Glucose, 2,4-diamino-2,4,6-trideoxy-, Q4838951
Theoretical properties:
molecular_formula: C6H14N2O3
molecular_weight: 162.19 g/mol
exact_mass: 162.10044231 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bacillosamine is a member of glucosamines and a trideoxyhexose derivative.
wikipedia: Bacillosamine is a rare amino sugar first discovered in Bacillus subtilis.
Compound: Azidomorphine
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1[C@H](N=[N+]=[N-])CC[C@H]4[C@H](N(C)CC5)C3
InChIKey: KZOKOEQTKWBKOK-XHQKLZHNSA-N
Synonyms: Azidomorphine, 22952-87-0, 6-Deoxy-6-dihydroazidoisomorphine, (5alpha,6beta)-6-Azido-4,5-epoxy-17-methylmorphinan-3-ol, U973VU74ER, DTXSID90177497, RefChem:116103, DTXCID6099988, 245-349-1, 6-Deoxy-6-azidodihydroisomorphine, EINECS 245-349-1, Morphinan-3-ol, 6-azido-4,5-epoxy-17-methyl-, (5-alpha,6-beta)-, UNII-U973VU74ER, SCHEMBL27140452, SCHEMBL29387091, Morphinan-3-ol, 6-beta-azido-4,5-alpha-epoxy-17-methyl-, (4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol, NS00027308, Q4832570, 6beta-Azido-17-methyl-5alpha-4,5-epoxymorphinan-3-ol, Morphinan-3-ol, 6beta-azido-4,5alpha-epoxy-17-methyl-, Morphinan-3-ol, 6-azido-4,5-epoxy-17-methyl-, (5alpha,6beta)-
Theoretical properties:
molecular_formula: C17H20N4O2
molecular_weight: 312.37 g/mol
exact_mass: 312.15862589 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 47.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Azidomorphine is an opiate analogue that is a derivative of morphine, where the 7,8 double bond has been saturated and the 6-hydroxy group has been replaced by an azide group.
Azidomorphine binds with high affinity to the mu opioid receptor, and is around 40× more potent than morphine in vivo.  It has similar effects to morphine, including analgesia, sedation, and respiratory depression.  However, its addiction liability has been found to be slightly lower than that of morphine in animal studies.
SMILES: O=c1n(c(=O)c2n(C)c(nc2n1CC)/C=C/c3cc(OC)c(OC)cc3)CC
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ISTRADEFYLLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C1OC(C(O)(C(O)C(NC(C)CC(C(C(C(C1C)OC2OC(C(O)(CNCCC)C(C2)(OC)C)C)C)OC3OC(CC(C3O)N(C)C)C)(O)C)C)C)CC
InChIKey: HWATWVYEWMIMSO-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C40H77N3O12
molecular_weight: 792.1 g/mol
exact_mass: 791.55072490 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 11
heavy_atom_count: 55
topological_polar_surface_area: 201 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: CHEMBL344455
SMILES: O=C(N(C)C)CCCCC(c1cc2OC([C@@H]3CC=C(C[C@H]3c2c(c1)O)C)(C)C)(C)C
InChIKey: QGBHDXFADXCURB-WOJBJXKFSA-N
Synonyms: CHEMBL344455, O-1125, DTXSID401027445, BDBM50067741, Q7071989, 6-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)-6-methyl-heptanoic acid dimethylamide, 6-[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-N,N,6-trimethylheptanamide
Theoretical properties:
molecular_formula: C26H39NO3
molecular_weight: 413.6 g/mol
exact_mass: 413.29299411 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 49.8 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: CHEMBL131627
SMILES: Oc1c(ccc(c1)C(CCCCCC)(C)C)[C@@H]2[C@@H]3[C@@H](C[C@@H](C2)O)CC[C@H](C3)CO
InChIKey: ZAELPWSCABXXAB-QXASVXAKSA-N
Synonyms: CHEMBL131627, 79678-32-3, 3HMR7H9HX8, (2s,4s,4as,6r,8ar)-6-(hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]decahydronaphthalen-2-ol, PDSP2_000244, CP-55244, (+/-)-, UNII-3HMR7H9HX8, DTXSID701000660, 2-Naphthalenemethanol, 8-(4-(1,1-dimethylheptyl)-2-hydroxyphenyl)decahydro-6-hydroxy-, (2alpha,4abeta,6alpha,8alpha,8aalpha)-(+-)-, BDBM50067497, (2S,4S,4aS,6R,8aR)-4-[4-(1,1-Dimethyl-heptyl)-2-hydroxy-phenyl]-6-hydroxymethyl-decahydro-naphthalen-2-ol, Q5013766, 6-(Hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]decahydronaphthalen-2-ol
Theoretical properties:
molecular_formula: C26H42O3
molecular_weight: 402.6 g/mol
exact_mass: 402.31339520 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 29
topological_polar_surface_area: 60.7 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.
SMILES: O=C1O[C@@H]([C@]2(OC(=O)N[C@@H]2[C@H](C(=O)[C@H](C)C[C@@]([C@@H]([C@H](C([C@H]1C)=O)C)O[C@@H]3O[C@@H](C[C@@H]([C@H]3O)N(C)C)C)(OC/C=C/c4cnc5ccccc5c4)C)C)C)CC
InChIKey: PENDGIOBPJLVBT-HMMOOPTJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A macrolide antibiotic which displays <em>in vitro</em> activity against both gram-positive and gram-negative bacteria and is currently under investigation for the treatment of community-acquired pneumonia. The US Food and Drug Administration (FDA) have also granted orphan drug designation to cethromycin for the treatment of anthrax prophylaxis, tularemia, and plague (PDB entry: <a href="https://www.ebi.ac.uk/pdbe/entry/pdb/1NWX" target="_blank">1NWX</a>).
Compound: 162934-73-8
SMILES: O=C(c1c2c(ccc1)cccc2)c3cn(CCCCC)cc3
InChIKey: VPBJQDBKZSHCPC-UHFFFAOYSA-N
Synonyms: 162934-73-8, Naphthalen-1-yl(1-pentyl-1H-pyrrol-3-yl)methanone, Methanone, 1-naphthalenyl(1-pentyl-1H-pyrrol-3-yl)-, D3WWBII0GZ, 1-naphthalenyl(1-pentyl-1h-pyrrol-3-yl)methanone, RefChem:1055999, JWH-030, Naphthalen-1-yl-(1-pentylpyrrol-3-yl)methanone, JWH 030, CHEMBL71810, UNII-D3WWBII0GZ, SCHEMBL14455691, SCHEMBL29385143, DTXSID10433522, VPBJQDBKZSHCPC-UHFFFAOYSA-N, BDBM50080102, AKOS015951323, FN155634, NS00017393, (Naphthalen-1-yl)(1-pentyl-1H-pyrrol-3-yl)methanone, Naphthalen-1-yl-(1-pentyl-1H-pyrrol-3-yl)-methanone, Q15409417, Methanone, 1-naphthalenyl(1-pentyl-1H-pyrrol-3-yl)-; 1-Naphthalenyl(1-pentyl-1H-pyrrol-3-yl)methanone; JWH 030; JWH-030; 1-Naphthyl-(1-pentylpyrrol-3-yl)methanone; 1-Pentyl-3-(1-naphthoyl)pyrrole
Theoretical properties:
molecular_formula: C20H21NO
molecular_weight: 291.4 g/mol
exact_mass: 291.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 22
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-030 is a research chemical which is a cannabinoid receptor agonist. It has analgesic effects and is used in scientific research. It is a partial agonist at CB1 receptors, with a Ki of 87 nM, making it roughly half the potency of THC. It was discovered and named after John W. Huffman.
In the United States, CB1 receptor agonists of the 3-(1-naphthoyl)pyrrole class such as JWH-030 are Schedule I Controlled Substances.
Compound: 914458-20-1
SMILES: O=C(c1c2c(ccc1)cccc2)c3cn(CCCCCC)c(c3)-c4ccccc4
InChIKey: FRMYAMAGHYHNKF-UHFFFAOYSA-N
Synonyms: 914458-20-1, JWH-147, (1-hexyl-5-phenyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone, JWH 147, 1-Hexyl-2-phenyl-4-(1-naphthoyl)pyrrole, MQ6N4B8QWE, (1-hexyl-5-phenylpyrrol-3-yl)-naphthalen-1-ylmethanone, (1-Hexyl-5-phenyl-1H-pyrrol-3-yl)-1-naphthalenylmethanone, UNII-MQ6N4B8QWE, 1-Hexyl-2-phenyl-4-(1-naphthoyl)pyrroleJWH-147, CHEMBL374982, Methanone, (1-hexyl-5-phenyl-1H-pyrrol-3-yl)-1-naphthalenyl-, SCHEMBL15435604, SCHEMBL29385710, DTXSID00658823, FRMYAMAGHYHNKF-UHFFFAOYSA-N, BDBM50192588, AKOS015950991, FH23825, NS00017532, (1-hexyl-5-phenyl-1h-pyrrol-3-yl)-naphthalen-1-ylmethanone
Theoretical properties:
molecular_formula: C27H27NO
molecular_weight: 381.5 g/mol
exact_mass: 381.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 8
heavy_atom_count: 29
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-147 is an analgesic drug used in scientific research, which acts as a cannabinoid agonist at both the CB1 and CB2 receptors. It is somewhat selective for the CB2 subtype, with a Ki of 11.0 nM at CB1 vs 7.1 nM at CB2. It was discovered and named after the renowned professor of organic chemistry John W. Huffman.
Compound: JWH-200
SMILES: O=C(c1c2c(ccc1)cccc2)c3c4c(cccc4)n(c3)CCN5CCOCC5
InChIKey: SZWYXJHTNGJPKU-UHFFFAOYSA-N
Synonyms: JWH-200, 1-(2-(4-Morpholinyl)ethyl)-3-(1-naphthoyl) indole, JWH 200, UNII-9HN5J913P3, DEA No. 7200, HSDB 8000, 1-(2-(4-Morpholinyl)ethyl)-3-(1-naphthoyl)indole, J378.966G, DTXSID60145946, WIN-55255, [1-(2-morpholin-4-ylethyl)indol-3-yl]-naphthalen-1-ylmethanone, 1-(2-(4-MORPHOLINYL)ETHYL)-3-(1-NAPHTHOYL)INDOLE [HSDB], METHANONE, (1-(2-(4-MORPHOLINYL)ETHYL)-1H-INDOL-3-YL)-1-NAPHTHALENYL-, 1-[2-(4-Morpholinyl)ethyl]-3-(1-naphthoyl)indole, 1-[2-(4-Morpholinyl)ethyl]-3-(1-naphthoyl) indole, (1-(2-morpholin-4-ylethyl)indol-3-yl)-naphthalen-1-ylmethanone, RefChem:150684, DTXCID1068437, 103610-04-4, [1-[2-(4-Morpholinyl)ethyl]-1H-indol-3-yl]-1-naphthalenylmethanone, 9HN5J913P3, CHEMBL13078, JWH 200-d5, 1-[2-(4-Morpholinyl)ethyl]-3-(1-naphthoyl)indole JWH 200, (1-(2-morpholinoethyl)-1H-indol-3-yl)(naphthalen-1-yl)methanone, 1-[2-(4-Morpholinyl)ethyl]-3-(1-naphthoyl)indole JWH 200 (1.0mg/ml in Acetonitrile), Methanone, [1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl]-1-naphthalenyl-; JWH 200; WIN 55255; [1-[2-(4-Morpholinyl)ethyl]-1H-indol-3-yl]-1-naphthalenylmethanone; JWH-200; [1-(2-Morpholinoethyl)-1H-indol-3-yl](naphthalen-1-yl)methanone, SCHEMBL10093017, SCHEMBL29362376, JWH-200, 1mg/ml in Methanol, SZWYXJHTNGJPKU-UHFFFAOYSA-N, 1-[2-(4-Morpholinyl)ethyl]-3-(1-naphthoyl)indoleJWH 200, BRC83351, JWH-200, 0.1mg/ml in Methanol, [1-[2-(4-Morpholinyl)ethyl]-1H-indol-3-yl]-1-naphthalenyl-methanone, BDBM50009854, AKOS015909676, CCG-208717, FM26088, JWH-200 (WIN 55,225), NS00001109, Q4041745, (1-(2-Morpholin-4-ylethyl)indol-3-yl)-naphthalen-1-yl)methanone, 1-naphthalenyl(1-(2-(4-morpholinyl)ethyl)-1h-indol-3-yl)methanone, [1-(2-Morpholin-4-yl-ethyl)-1H-indol-3-yl]-naphthalen-1-yl-methanone, {1-[2-(Morpholin-4-yl)ethyl]-1H-indol-3-yl}(naphthalen-1-yl)methanone
Theoretical properties:
molecular_formula: C25H24N2O2
molecular_weight: 384.5 g/mol
exact_mass: 384.183778013 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 34.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
odor: Odorless
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JWH-200 (WIN 55,225) is an analgesic chemical from the aminoalkylindole family that acts as a cannabinoid receptor agonist. Its binding affinity, Ki at the CB1 receptor is 42 nM, around the same as that of THC, but its analgesic potency in vivo was higher than that of other analogues with stronger CB1 binding affinity in vitro, around 3 times that of THC but with less sedative effect, most likely reflecting favourable pharmacokinetic characteristics. It was discovered in 1991 by Sterling Drug as a potential analgesic following the earlier identification of related compounds such as pravadoline and WIN 55,212-2.
SMILES: O=C(O)CO/N=C\1/[C@@H]2Oc3c(OC)ccc4c3[C@]25[C@H]([C@H](N(C)CC5)C4)CC1
InChIKey: WKJYCUVUZIIMJA-OIBQYEROSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CODOXIME is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.