JAZL/ChemGist-CHON huggingface dataset:
Compound: 824961-61-7
SMILES: O=C(c1c2c(ccc(c2)OC)ccc1)c3c4c(cccc4)n(c3)CCCCC
InChIKey: IJNSZBAEVYRFCH-UHFFFAOYSA-N
Synonyms: 824961-61-7, (7-methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone, JWH 081 7-methoxynaphthyl isomer, JWH-164, L3432L6CJJ, (7-methoxynaphthalen-1-yl)-(1-pentylindol-3-yl)methanone, UNII-L3432L6CJJ, CHEMBL552088, Methanone, (7-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-, 3-(7-methoxynaphthalene-1-carbonyl)-1-pentyl-1H-indole, (7-Methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone, SCHEMBL6325513, SCHEMBL29385148, DTXSID70669880, JWH 164, IJNSZBAEVYRFCH-UHFFFAOYSA-N, ZHB96161, BDBM50414052, MFCD22575195, 1-pentyl-3-(7-methoxy-1-naphthoyl)indole, CS-0456024, (7-methoxy-1-naphthyl)-(1-pentylindol-3-yl)methanone, Q15409416
Theoretical properties:
molecular_formula: C25H25NO2
molecular_weight: 371.5 g/mol
exact_mass: 371.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 31.2 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: JWH-164 is a synthetic cannabinoid receptor agonist from the naphthoylindole family. It has approximately equal affinity for the CB1 and CB2 receptors, with a Ki of 6.6 nM at CB1 and 6.9 nM at CB2. JWH-164 is a positional isomer of the related compound JWH-081, but with a methoxy group at the 7-position of the naphthyl ring, rather than the 4-position as in JWH-081. Its potency is intermediate between that of JWH-081 and its ring unsubstituted derivative JWH-018, demonstrating that substitution of the naphthyl 7-position can also result in increased cannabinoid receptor binding affinity.
In the United States, all CB1 all receptor agonists of the 3-(1-naphthoyl)indole class, including JWH-164, are Schedule I Controlled Substances.
Compound: JWH-098
SMILES: O=C(c1c2c(c(OC)cc1)cccc2)c3c4c(cccc4)n(c3C)CCCCC
InChIKey: CNTCHEBQQFICNR-UHFFFAOYSA-N
Synonyms: JWH-098, 316189-74-9, 2-Methyl-1-pentyl-3-(4-methoxynaphthoyl)indole, JWH 098, (4-methoxynaphthalen-1-yl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone, CHEMBL564888, (4-Methoxy-1-naphthalenyl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone, T27V33219F, 3-(4-methoxynaphthalene-1-carbonyl)-2-methyl-1-pentyl-1H-indole, UNII-T27V33219F, CNTCHEBQQFICNR-UHFFFAOYSA-N, SCHEMBL29388664, DTXSID80185501, JWH-197, 4-Methoxynaphthalen-1-yl-(1-pentyl-2-methylindol-3-yl)methanone, (4-methoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone, BDBM50414069, AKOS027447744, FM25621, DB-261279, NS00017613, Q6109184, JWH-098 ((4-Methoxynaphthalen-1-yl)(2-methyl-1-pentylindol-3-yl)methanone), METHANONE, (4-METHOXY-1-NAPHTHALENYL)(2-METHYL-1-PENTYL-1H-INDOL-3-YL)-, JWH-098 ((4-Methoxynaphthalen-1-yl)(2-methyl-1-pentylindol-3-yl)methanone) 1.0 mg/ml in Acetonitrile
Theoretical properties:
molecular_formula: C26H27NO2
molecular_weight: 385.5 g/mol
exact_mass: 385.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 29
topological_polar_surface_area: 31.2 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: JWH-098 is a synthetic cannabinoid receptor agonist from the naphthoylindole family. It is the indole 2-methyl derivative of a closely related compound JWH-081, but has markedly different affinity for the CB1 and CB2 receptors. While JWH-081 is around tenfold selective for CB1 over CB2, in JWH-098 this is reversed, and it is around four times weaker than JWH-081 at CB1 while being six times more potent at CB2, giving it a slight selectivity for CB2 overall. This makes JWH-098 a good example of how methylation of the indole 2-position in the naphthoylindole series tends to increase CB2 affinity, but often at the expense of CB1 binding.
Compound: DL-threo-beta-Hydroxyaspartic acid
SMILES: O=C(O)[C@@H](O)[C@H](N)C(=O)O
InChIKey: YYLQUHNPNCGKJQ-LWMBPPNESA-N
Synonyms: DL-threo-beta-Hydroxyaspartic acid, 7298-99-9, L-threo-3-Hydroxyaspartic acid, 4294-45-5, L-(-)-threo-3-Hydroxyaspartic acid, (2S,3S)-2-amino-3-hydroxybutanedioic acid, (3S)-3-hydroxy-L-aspartic acid, UNII-Z9Q5W0U8VW, Z9Q5W0U8VW, threo-2-Amino-3-hydroxysuccinic acid, L-Aspartic acid, 3-hydroxy-, (3S)-, L-threo-beta-Hydroxyaspartic acid, L-threo-3-Hydroxyaspartate, beta-Hydroxyaspartic acid, l-threo-, beta-Hydroxy-L-aspartic acid, threo-, threo-3-Hydroxy-L-aspartate, NSC 139979, (2S,3S)-2-Amino-3-hydroxysuccinic acid, D,L-threo-b-Hydroxy Aspartic Acid, D,L-threo-beta-Hydroxy Aspartic Acid, C4H7NO5, SR-01000075907, threo-3-Hydroxy-L-aspartic acid, (3S)-3-Hydroxyaspartic acid, DL-threo-beta-hydroxyaspartate, NSC-139979, Threo-3-hydroxy-DL-aspartic acid, EINECS 224-299-4, Tocris-0183, DL-THA, DL-tHya, threo-2-Amino-3-hydroxysuccinic Acid, Lopac0_000564, GTPL4497, orb1704420, SCHEMBL1130719, CHEMBL1231330, BDBM85209, CHEBI:10696, DL-threo-|A-Hydroxyaspartic acid, (3s-)3-Hydroxy-L-aspartic acid, DTXSID301017241, HMS3261B10, threo-beta-hydroxy-L-aspartic acid, D,L-threo-?-Hydroxy Aspartic Acid, Tox21_500564, EX-A15247, AKOS006275015, L-Aspartic acid,3-hydroxy-, (3S)-, CCG-204654, D,L-threo- beta -Hydroxyaspartic acid, FT28259, HY-100801A, LP00564, MH44502, NSC 119128, SDCCGSBI-0050547.P002, NCGC00024486-01, NCGC00024486-02, NCGC00024486-03, NCGC00024486-04, NCGC00024486-05, NCGC00024486-08, NCGC00261249-01, DA-64876, MS-33377, D pound notL-threo-|A-HydroxyAsparticAcid, HY-100801, L-THREO-.BETA.-HYDROXYASPARTIC ACID, CS-0020448, CS-0900148, EU-0100564, (2S,3S)-2-amino-3-hydroxy-butanedioic acid, .BETA.-HYDROXYASPARTIC ACID, L-THREO-, NSC 139979;threo--Hydroxy-L-aspartic acid, rel-(2S,3S)-2-Amino-3-hydroxysuccinic acid, .BETA.-HYDROXY-L-ASPARTIC ACID, THREO-, G77509, G86793, H 2775, SR-01000597674, Q4634147, SR-01000075907-1, SR-01000075907-4, SR-01000597674-1
Theoretical properties:
molecular_formula: C4H7NO5
molecular_weight: 149.10 g/mol
exact_mass: 149.03242232 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (3S)-3-hydroxy-L-aspartic acid is the (3S)-diastereomer of 3-hydroxy-L-aspartic acid. It has a role as a metabolite. It is a conjugate acid of a (3S)-3-hydroxy-L-aspartate(2-) and a (3S)-3-hydroxy-L-aspartate(1-). It is an enantiomer of a (3R)-3-hydroxy-D-aspartic acid.
chebi: The (3<i>S</i>)-diastereomer of 3-hydroxy-<small>L</small>-aspartic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Hydroxyaspartic acid (three letter abbreviation: Hya), also known as beta-hydroxyaspartic acid, is a derivative of aspartic acid which has been hydroxylated at position C3. The conjugated acid of 3-hydroxyaspartic acid is 3-hydroxyaspartate. The adjacent image shows L-threo-3-hydroxyaspartate.
Compound: 3-Hydroxyaspartic acid
SMILES: O=C(O)C(O)C(N)C(=O)O
InChIKey: YYLQUHNPNCGKJQ-UHFFFAOYSA-N
Synonyms: 3-Hydroxyaspartic acid, 3-aminomalic acid, 1860-87-3, CHEBI:83981, RefChem:911391, 3-hydroxyaspartic acid, (erythro)-, DL-threo-3-hydroxyaspartic acid, threo-hydroxyaspartic acid, 71653-06-0, 2-Amino-3-hydroxysuccinic Acid, 2-amino-3-hydroxybutanedioic acid, d,l-threo-3-HYDROXYASPARTIC ACID, Aspartic acid, 3-hydroxy-, 3-Hydroxy-DL-aspartic acid, MFCD00128126, Malic acid, 3-amino-, 4294-45-5, 2-amino-3-hydroxy-butanedioic acid, NSC618260, 99A78V5YX2, DL-Threo-.beta.-hydroxyaspartic acid, NSC-84663, NSC 139979;threo-beta-Hydroxy-L-aspartic acid, C4H7NO5, threo-beta-Hydroxyaspartate, threo-3-Hydroxy-L-aspartic acid, NSC-139979, NSC-158205, 5753-30-0, 6532-76-9, EINECS 275-771-1, NSC 84663, Spectrum_001134, D -(+)-THREO -BETA-HYDROXYASPARTIC ACID, 3-hydroxy-aspartic acid, (2R,3S)-2-AMINO-3-HYDROXY-SUCCINIC ACID, Spectrum2_001914, Spectrum3_001123, Spectrum4_001967, Spectrum5_000765, Aspartic acid, DL-erythro-, DL-Aspartic acid, erythro-, BSPBio_002585, KBioGR_002438, KBioSS_001614, SPECTRUM501000, beta-Hydroxy-DL-aspartic acid, SCHEMBL336363, UNII-99A78V5YX2, SPBio_001908, erythro-3-Hydroxy-DL-aspartate, orb1737665, CHEMBL3039080, KBio2_001614, KBio2_004182, KBio2_006750, KBio3_002085, DTXSID20875575, 3-amino-2-hydroxybutanedioic acid, YYLQUHNPNCGKJQ-UHFFFAOYSA-N, NSC84663, .beta.-erythro-Hydroxy-DL-aspartate, CCG-38483, NSC119128, NSC119129, NSC139979, NSC158204, NSC158205, AKOS022145819, DL-ASPARTIC ACID, 3-HYDROXY-, DL-erythro-.beta.-Hydroxyaspartic acid, NSC-119128, NSC-119129, NSC-158204, NSC-618260, SDCCGMLS-0066971.P001, .BETA.-HYDROXY-DL-ASPARTIC ACID, erythro-.beta.-Hydroxy-DL-aspartic acid, NCGC00015504-02, NCGC00095968-01, AS-87846, SY029821, D-Aspartic acid,3-hydroxy-, (3R)-rel-, DB-050999, CS-0206811, H0947, ST45022104, D90978, D-Aspartic acid,3-hydroxy-, (3R)- Catalog NuMber, Q27157362
Theoretical properties:
molecular_formula: C4H7NO5
molecular_weight: 149.10 g/mol
exact_mass: 149.03242232 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-hydroxyaspartic acid is a hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group. It is an aspartic acid derivative, a hydroxy-amino acid, an amino dicarboxylic acid and a C4-dicarboxylic acid.
chebi: A hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group.
chembl: d,l-threo-3-HYDROXYASPARTIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Hydroxyaspartic acid (three letter abbreviation: Hya), also known as beta-hydroxyaspartic acid, is a derivative of aspartic acid which has been hydroxylated at position C3. The conjugated acid of 3-hydroxyaspartic acid is 3-hydroxyaspartate. The adjacent image shows L-threo-3-hydroxyaspartate.
Compound: CANBISOL
SMILES: O1c2c(c(O)cc(c2)C(CCCCCC)(C)C)C3CC(O)CCC3C1(C)C
InChIKey: UEKGZFCGRQYMRM-UHFFFAOYSA-N
Synonyms: CANBISOL, Nabidrox, 56689-43-1, NZ1ZPC4WSF, DTXSID00866582, RefChem:1066356, DTXCID80212881, 3-(1,1-Dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-6,6-dimethyl-6H-dibenzo(b,d)pyran-1,9-diol, Canbisol [INN], 6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol, Canbisolum, UNII-NZ1ZPC4WSF, Lilly 106990, SCHEMBL2109880, CHEMBL2105525, NS00125618, Q14521943, (+-)-3-(1,1-Dimethylheptyl)-6abeta,7,8,9,10,10aalpha-hexahydro-6,6-dimethyl-6H-dibenzo(b,d)pyran-1,9-diol, (+/-)-3-(1,1-DIMETHYLHEPTYL)-6A.BETA.,7,8,9,10,10A.ALPHA.-HEXAHYDRO-6,6-DIMETHYL-6H-DIBENZO(B,D)PYRAN-1,9-DIOL, 6,6-Dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran-1,9-diol, 6H-DIBENZO(B,D)PYRAN-1,9-DIOL, 3-(1,1-DIMETHYLHEPTYL)-6A,7,8,9,10,10A-HEXAHYDRO-6,6-DIMETHYL-
Theoretical properties:
molecular_formula: C24H38O3
molecular_weight: 374.6 g/mol
exact_mass: 374.28209507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CANBISOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Canbisol (Nabidrox) is a synthetic cannabinoid derivative that is the dimethylheptyl homologue of 9-nor-9β-hydroxyhexahydrocannabinol (HHC). It is a potent agonist at both the CB1 and CB2 receptors, with a binding affinity of 0.1 nM at CB1 and 0.2 nM at CB2. It is mainly used in scientific research, in receptor binding studies to determine the structure and function of the cannabinoid receptors, but has been made illegal in some countries due to its possible abuse potential as a cannabinomimetic drug.
Compound: HDHHC
SMILES: O1c2c(c(O)cc(c2)C(CCCCCC)(C)C)[C@@H]3C[C@H](CO)CC[C@H]3C1(C)C
InChIKey: MVEVPDCVOXJVBD-MISYRCLQSA-N
Synonyms: HDHHC, 140835-14-9, SKGOA1RZCT, HU 243, HU-243, 11-Hydroxy-3-(1',1'-dimethylheptyl)hexahydrocannabinol, UNII-SKGOA1RZCT, DTXSID30161476, AM 4056, AM-4056, 6H-Dibenzo(b,d)pyran-9-methanol, 3-(1,1-dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-1-hydroxy-6,6-dimethyl-, (6aR-(6aalpha,9alpha,10abeta))-, RefChem:53367, DTXCID0083967, CHEMBL85071, SCHEMBL4938816, BDBM50066712, (6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxymethyl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol, (6AR,9R,10AR)-3-(1,1-DIMETHYLHEPTYL)-6A,7,8,9,10,10A-HEXAHYDRO-1-HYDROXY-6,6-DIMETHYL-6H-DIBENZO(B,D)PYRAN-9-METHANOL, (6aR,9R,10aR)-9-(Hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran-1-ol, 6H-DIBENZO(B,D)PYRAN-9-METHANOL, 3-(1,1-DIMETHYLHEPTYL)-6A,7,8,9,10,10A-HEXAHYDRO-1-HYDROXY-6,6-DIMETHYL-, (6AR,9R,10AR)-, 6H-DIBENZO(B,D)PYRAN-9-METHANOL, 3-(1,1-DIMETHYLHEPTYL)-6A,7,8,9,10,10A-HEXAHYDRO-1-HYDROXY-6,6-DIMETHYL-, (6AR-(6A.ALPHA.,9.ALPHA.,10A.BETA.))-
Theoretical properties:
molecular_formula: C25H40O3
molecular_weight: 388.6 g/mol
exact_mass: 388.29774513 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 49.7 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.
Compound: Nabazenil
SMILES: O=C(Oc1c2c(OC(C)(C)C3=C2CC(C)CC3)cc(c1)C(C(CCCCC)C)C)CCCN4CCCCCC4
InChIKey: DRVZFWZGQKGHQO-UHFFFAOYSA-N
Synonyms: Nabazenil, 58019-65-1, Nabazenilum, Nabazenil [USAN:INN], UNII-N1RX70K36C, SP 175, SP-175, N1RX70K36C, NABAZENIL [INN], NABAZENIL [USAN], 1H-Azepine-1-butanoic acid, hexahydro-, 3-(1,2-dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo(b,d)pyran-1-yl ester, 3-(1,2-Dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo(b,d)pyran-1-ylhexahydro-1H-azepine-1-butyrate, 3-(11-Dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo(b,d)pyran-1-yl 4-(1-azepanyl)butyrat, 3-(1,2-Dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo(b,d)pyran-1-yl hexahydro-1H-azepine-1-butyrate, 3-(1,2-Dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-1-yl hexahydro-1H-azepine-1-butyrate, RefChem:164381, [6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate, SCHEMBL635999, orb1740418, CHEMBL2107661, SCHEMBL29457693, DTXSID40866667, NS00121129, Q6956778, 6,6,9-Trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-yl 4-(azepan-1-yl)butanoate
Theoretical properties:
molecular_formula: C35H55NO3
molecular_weight: 537.8 g/mol
exact_mass: 537.41819462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 12
heavy_atom_count: 39
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NABAZENIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nabazenil (SP-175) is a synthetic cannabinoid receptor agonist, which has anticonvulsant properties.
Compound: Naboctate
SMILES: O=C(Oc1c2c(OC(C)(C)C3=C2CC(C)CC3)cc(c1)C(CCCCCCC)C)CCCN(CC)CC
InChIKey: UDQAWRWPAGUCRX-UHFFFAOYSA-N
Synonyms: Naboctate, Naboctato, 74912-19-9, Naboctatum, Naboctate [INN], UNII-N6YFU80HRG, N6YFU80HRG, SP 325, 7,8,9,10-Tetrahydro-6,6,9-trimethyl-3-(1-methoctyl)-6H-dibenzo(b,d)pyran-1-yl-4-(diethylamino)butyrate, Butanoic acid, 4-(diethylamino)-, 7,8,9,10-tetrahydro-6,6,9-trimethyl-3-(1-methyloctyl)-6H-dibenzo(b,d)pyran-1-yl ester, RefChem:164383, (+-)-7,8,9,10-TETRAHYDRO-6,6,9-TRIMETHYL-3-(1-METHYLOCTYL)6H-DIBENZO(B,D)PYRAN-1-YL 4-(DIETHYLAMINO)BUTYRATE, BUTANOIC ACID, 4-(DIETHYLAMINO)-, 7,8,9,10-TETRAHYDRO-6,6,9-TRIMETHYL-3-(1-METHYLOCTYL)-6H-DIBENZO(B,D)PYRAN-1-YL ESTER, (+-)-, (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate, orb1740724, CHEMBL2106848, SCHEMBL14455998, SCHEMBL29385343, DTXSID401024546, Q27284636, (+/-)-7,8,9,10-TETRAHYDRO-6,6,9-TRIMETHYL-3-(1-METHYLOCTYL)6H-DIBENZO(B,D)PYRAN-1-YL 4-(DIETHYLAMINO)BUTYRATE, BUTANOIC ACID, 4-(DIETHYLAMINO)-, 7,8,9,10-TETRAHYDRO-6,6,9-TRIMETHYL-3-(1-METHYLOCTYL)-6H-DIBENZO(B,D)PYRAN-1-YL ESTER, (+/-)-
Theoretical properties:
molecular_formula: C33H53NO3
molecular_weight: 511.8 g/mol
exact_mass: 511.40254455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 15
heavy_atom_count: 37
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NABOCTATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Naboctate (SP-325) is a synthetic cannabinoid receptor agonist, which has antiemetic, sedative, anxiolytic and anti-glaucoma properties.
Compound: PIRNABINE
SMILES: O=C(Oc1c2c(OC(C)(C)C3=C2CC(C)CC3)cc(c1)C)C
InChIKey: AADNQNOXNWEYHS-UHFFFAOYSA-N
Synonyms: PIRNABINE, Pirnabin, Guanlib, Pirnabine [USAN], 19825-63-9, Pirnabin [INN], SP-304, UNII-S3FHL03F60, pirnabina, S3FHL03F60, Pirnabine (USAN), SP 304, (+-)-7,8,9,10-Tetrahydro-3,6,6,9-tetramethyl-6H-dibenzo(b,d)pyran-1-ol acetate, 6H-Dibenzo(b,d)pyran-1-ol, 7,8,9,10-tetrahydro-3,6,6,9-tetramethyl-, acetate, (+-)-, 6H-DIBENZO(B,D)PYRAN-1-OL, 7,8,9,10-TETRAHYDRO-3,6,6,9-TETRAMETHYL-, 1-ACETATE, 6H-DIBENZO(B,D)PYRAN-1-OL, 7,8,9,10-TETRAHYDRO-3,6,6,9-TETRAMETHYL-, ACETATE, pirnabinum, 3,6,6,9-tetramethyl-6H,7H,8H,9H,10H-cyclohexa(c)chromen-1-yl acetate, 3,6,6,9-TETRAMETHYL-6H,7H,8H,9H,10H-CYCLOHEXA[C]CHROMEN-1-YL ACETATE, RefChem:174553, 68298-00-0, 6H-Dibenzo(b, d)Pyran-1-Ol, 7,8,9,10-Tetrahydro-3,6,6,9-Tetramethyl-, Acetate, (+-)-, (3,6,6,9-tetramethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) acetate, SCHEMBL635078, orb1982393, CHEMBL2105240, DTXSID00867559, AADNQNOXNWEYHS-UHFFFAOYSA-N, DB12840, DA-56899, HY-152270, CS-0636393, NS00120003, D05503, Q7198049, 1-Acetoxy-7,8,9,10-tetrahydro-3,6,6,9-tetramethyl-6H-dibenzo[ b,d]pyran, (+/-)-7,8,9,10-TETRAHYDRO-3,6,6,9-TETRAMETHYL-6H-DIBENZO(B,D)PYRAN-1-OL ACETATE, 3,6,6,9-Tetramethyl-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-1-yl acetate, 6H-DIBENZO(B,D)PYRAN-1-OL, 7,8,9,10-TETRAHYDRO-3,6,6,9-TETRAMETHYL-, ACETATE, (+/-)-
Theoretical properties:
molecular_formula: C19H24O3
molecular_weight: 300.4 g/mol
exact_mass: 300.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIRNABINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pirnabine (SP-304) is a synthetic cannabinoid receptor ligand, which was developed for the treatment of glaucoma.
Compound: Talsaclidine
SMILES: O([C@@H]1C2CCN(C1)CC2)CC#C
InChIKey: XVFJONKUSLSKSW-JTQLQIEISA-N
Synonyms: Talsaclidine, 147025-53-4, Talsaclidine [INN], talsaclidina, UNII-1O8VSL798T, (3R)-3-(2-Propynyloxy)quinuclidine, 1O8VSL798T, TALSACLIDINE [WHO-DD], (3R)-3-(prop-2-yn-1-yloxy)-1-azabicyclo[2.2.2]octane, DTXSID20163565, 3-(2-PROPYNYLOXY)-1-AZABICYCLO(2.2.2)OCTANE, (R)-, talsaclidinum, (3R)-3-(prop-2-yn-1-yloxy)-1-azabicyclo(2.2.2)octane, RefChem:187327, DTXCID0086056, (3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane, 1-Azabicyclo[2.2.2]octane, 3-(2-propyn-1-yloxy)-, (3R)-, (R)-3-(2-Propynyloxy)-1-azabicyclo[2.2.2]octane, SCHEMBL195367, orb1708423, CHEMBL2111051, (3R)-3-prop-2-ynoxyquinuclidine, BDBM50119648, MFCD06407655, AKOS025294534, AKOS040739765, DB12287, NCGC00485383-01, MS-22901, DB-247187, HY-128855, CS-0101277, NS00068640, G16919, (8R)-8-prop-2-ynoxy-1-azabicyclo[2.2.2]octane, Q7680323, (3R)-3-[(Prop-2-yn-1-yl)oxy]-1-azabicyclo[2.2.2]octane
Theoretical properties:
molecular_formula: C10H15NO
molecular_weight: 165.23 g/mol
exact_mass: 165.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TALSACLIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Talsaclidine (WAL-2014) is a non-selective muscarinic acetylcholine receptor agonist which acts as a full agonist at the M1 subtype, and as a partial agonist at the M2 and M3 subtypes. It was under development for the treatment of Alzheimer's disease but showed only modest or poor efficacy in rhesus monkeys and humans, respectively, perhaps due to an array of dose-limiting side effects including increased heart rate and blood pressure, increased salivation, urinary frequency and burning upon urination, increased lacrimation and nasal secretion, abnormal accommodation, heartburn, upset stomach as well as cramps, nausea, vomiting and diarrhea, excessive sweating and palpitations.
Compound: SCHEMBL29388195
SMILES: O1c2c(c(O)c3c4ccccc4n(c3c2)CCCCC)[C@@H]5C=C(C)CC[C@H]5C1(C)C
InChIKey: VDJUAFPNHZRTNL-WOJBJXKFSA-N
Synonyms: SCHEMBL29388195, JWH-161, DTXSID201029576, Q6109196, (4alphaR,13betaR)-2,5,5-Trimethyl-8-pentyl-3,4,4a,5,8,13b-hexahydroisochromeno[3,4-b]carbazol-13-ol
Theoretical properties:
molecular_formula: C27H33NO2
molecular_weight: 403.6 g/mol
exact_mass: 403.251129295 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 34.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Mariptiline
SMILES: O(N=C1c2c(cccc2)C3CC3c4c1cccc4)CCN
InChIKey: ZJUNTBVPKYZTPD-UHFFFAOYSA-N
Synonyms: Mariptiline, Mariptilina, 60070-14-6, mariptilin, SCHEMBL2112547, CHEMBL2105180, SCHEMBL30801389, DTXSID20866786, FM170108, NS00127222, Q6765533, 2-{[(1a,10b-Dihydrodibenzo[a,e]cyclopropa[c][7]annulen-6(1H)-ylidene)amino]oxy}ethan-1-amine
Theoretical properties:
molecular_formula: C18H18N2O
molecular_weight: 278.3 g/mol
exact_mass: 278.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MARIPTILINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mariptiline (EN-207) is a tricyclic antidepressant (TCA) which was developed in the early 1980s, but was never marketed.