JAZL/ChemGist-CHON huggingface dataset:
Compound: Testosterone decanoate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCCCCCCC)CC4)(C)CC3)CC2)(C)CC1
InChIKey: LBERVHLCXUMDOT-MPZZESAYSA-N
Synonyms: Testosterone decanoate, 5721-91-5, DTXSID5046198, IJW60LAO6S, 17beta-Hydroxyandrost-4-en-3-one decanoate, NSC-26642, [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate, DTXCID3026198, ((8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl) decanoate, Testosterone, decanoate, RefChem:896637, 227-226-4, NCGC00160513-01, Testosterone 17-Decanoate, Androst-4-en-3-one, 17-[(1-oxodecyl)oxy]-, (17b)-, (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl decanoate, UNII-IJW60LAO6S, Testosterone 17-Decanoate (1.0mg/ml in Acetonitrile), Test Decanoate, Testosterondecanoat, Testocaps (TN), testosterone caprate, (1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl decanoate, C29H46O3, EINECS 227-226-4, NSC 26642, Testosterone caprinate, Testosterone decanoate CRS, Testosterone 17beta-decanoate, SCHEMBL219795, Testosterone decanoate  degrees, GTPL7630, CHEMBL1473654, CHEBI:35000, Androst-4-en-3-one, 17-[(1-oxodecyl)oxy]-, (17.beta.)-, NSC26642, Tox21_111863, MFCD00133847, AKOS015895429, TESTOSTERONE DECANOATE [MART.], DS-3319, TESTOSTERONE DECANOATE [WHO-DD], CAS-5721-91-5, NS00015422, TESTOSTERONE DECANOATE [EP MONOGRAPH], 3-OXOANDROST-4-EN-17BETA-YL DECANOATE, D08573, Testosterone decanoate for system suitability CRS, 3-OXOANDROST-4-EN-17.BETA.-YL DECANOATE, 17.BETA.-HYDROXYANDROST-4-EN-3-ONE DECANOATE, Q27088963, Testosterone 17-Decanoate (1 mg/ml in Acetonitrile), Testosterone decanoate, European Pharmacopoeia (EP) Reference Standard, Testosterone decanoate for system suitability, European Pharmacopoeia (EP) Reference Standard
Theoretical properties:
molecular_formula: C29H46O3
molecular_weight: 442.7 g/mol
exact_mass: 442.34469533 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 10
heavy_atom_count: 32
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Testosterone decanoate is a steroid ester.
wikipedia: Testosterone decanoate (BANTooltip British Approved Name) is an androgen and anabolic steroid and a testosterone ester. It is a component of Sustanon, along with testosterone propionate, testosterone phenylpropionate, and testosterone isocaproate. The medication has not been marketed as a single-drug preparation. Testosterone decanoate has been investigated as a potential long-acting injectable male contraceptive. It has a longer duration of action than testosterone enanthate, but its duration is not as prolonged as that of testosterone undecanoate.
Compound: 9,10-dihydro-beta-ergocryptine
SMILES: O=C1N2[C@H]([C@@]3(O[C@](C(N3[C@H]1C(CC)C)=O)(NC(=O)[C@H]4CN([C@@H]5Cc6c[nH]c7c6c([C@H]5C4)ccc7)C)C(C)C)O)CCC2
InChIKey: SBFXHXZNBNFPHV-CROXOCCCSA-N
Synonyms: 9,10-dihydro-beta-ergocryptine, SCHEMBL261575, DTXSID90941216, Q5382607, (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-butan-2-yl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, N-[(2R,5S,10aS,10bS)-5-(Butan-2-yl)-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methylergoline-8beta-carboximidic acid, N-[5-(Butan-2-yl)-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methylergoline-8-carboximidic acid
Theoretical properties:
molecular_formula: C32H43N5O5
molecular_weight: 577.7 g/mol
exact_mass: 577.32641949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 42
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydro-beta-ergocryptine is beta-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It is functionally related to a beta-ergocryptine. It derives from a hydride of an ergotaman.
chebi: β-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10.
wikipedia: 9,10-Dihydro-LSD, or 9,10-DH-LSD, also known simply as dihydro-LSD (DH-LSD) or as 9,10-dihydrolysergic acid diethylamide, is a non-hallucinogenic serotonin receptor modulator of the lysergamide family related to lysergic acid diethylamide (LSD). It is the analogue of LSD in which the 9,10- double bond in the D ring of the ergoline ring system has been hydrogenated.
Compound: SoRI-20041
SMILES: n1c(nc2ccccc2c1NCCC(c3ccccc3)c4ccccc4)-c5ccccc5
InChIKey: HQPGYRVHOIKOIE-UHFFFAOYSA-N
Synonyms: SoRI-20041, CHEMBL72735, n-(3,3-diphenylpropyl)-2-phenyl-4-quinazolinamine, SCHEMBL5113514, DTXSID301030073, GLXC-03456, BDBM50116321, (3,3-Diphenylpropyl)(2-phenylquinazolin-4-yl)amine, Q15410186, (3,3-Diphenyl-propyl)-(2-phenyl-quinazolin-4-yl)-amine, 488082-05-9
Theoretical properties:
molecular_formula: C29H25N3
molecular_weight: 415.5 g/mol
exact_mass: 415.204847810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 32
topological_polar_surface_area: 37.8 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.
wikipedia: SoRI-20041 is an "antagonist-like" allosteric modulator of amphetamine-induced dopamine release (in contrast to the related research chemicals SoRI-9804 and SoRI-20040, which are "agonist-like"). SoRI-20041 is believed to be the first example of a drug that separately modulates uptake versus release in the dopamine transporter (possibly showing how inward and outward transport represent distinct operational modes of DAT); it produces the same effects as SoRI-20040 and SoRI-9804 in uptake assays and binding assays, inhibiting the re-uptake of dopamine, but does not modulate d-amphetamine-induced DA release by inhibiting that as well, like 'agonists' of the series do.
This suggests the possibility of simultaneous action and increase of indirect-agonism through the dual action of DRA and DRI efficacy existing together. This increases the inhibition of re-uptake at synaptic dopamine concentrations without interfering in the flow of release of dopamine from amphetaminergic phosphorylation at the affected transporter. This overcomes the obstacle of a compromised binding site that would be rendered unusable through the action of amphetamine. Conventional dopamine re-uptake inhibitors (such as cocaine or methylphenidate) would otherwise ineffectively target such a site on each specific transporter so affected by amphetamine, making this an example of a DRI that does not have a mutually exclusive functionality against DRA action at individual instances of DAT.
Compound: ETHYL DECANOATE
SMILES: O=C(OCC)CCCCCCCCC
InChIKey: RGXWDWUGBIJHDO-UHFFFAOYSA-N
Synonyms: ETHYL DECANOATE, Ethyl caprate, 110-38-3, Ethyl decylate, Decanoic acid, ethyl ester, Capric acid ethyl ester, FEMA No. 2432, GY39FB86UO, DTXSID0044363, NSC-8909, DTXCID8024363, CHEBI:87430, RefChem:138908, 203-761-9, Decanoic Acid Ethyl Ester, Ethyl caprinate, Ethyl n-decanoate, Capric acid, ethyl ester, NSC 8909, Decanoic acid-ethyl ester, MFCD00009581, n-Capric acid ethyl ester, Ethyl ester of Decanoic acid, WE(2:0/10:0), Ethyl decanoate (natural), EINECS 203-761-9, UNII-GY39FB86UO, BRN 1762128, AI3-01976, ETHYL CAPRATE [MI], WLN: 9VO2, ETHYL DECANOATE [FCC], SCHEMBL116995, ETHYL DECANOATE [FHFI], orb2279201, SCHEMBL5511299, SCHEMBL5597531, SCHEMBL7843152, CHEMBL3184829, SCHEMBL11303800, SCHEMBL11475767, FEMA 2432, NSC8909, Ethyl decanoate, analytical standard, Tox21_301180, LMFA07010455, SBB061060, AKOS009158697, Ethyl decanoate, >=98%, FCC, FG, MSK1925-1000Y, CS-W015600, HY-W014884, NCGC00248319-01, NCGC00255078-01, BS-14328, CAS-110-38-3, Ethyl decanoate, ReagentPlus(R), >=99%, D0022, NS00012390, ST51047129, Ethyl decanoate, natural, >=98%, FCC, FG, E83014, Ethyl caprate Solution in Ethanol, 1000ug/mL, Ethyl decanoate, Vetec(TM) reagent grade, 98%, F240940, Q5404454
Theoretical properties:
molecular_formula: C12H24O2
molecular_weight: 200.32 g/mol
exact_mass: 200.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 10
heavy_atom_count: 14
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 241.00 to 245.00 °C. @ 760.00 mm Hg
melting_point: -20 °C
density: 0.863-0.868
solubility: 0.0159 mg/mL at 25 °C
Descriptions:
pubchem: Ethyl decanoate is a fatty acid ethyl ester of decanoic acid. It has a role as a metabolite. It is a fatty acid ethyl ester and a decanoate ester.
chebi: A fatty acid ethyl ester of   decanoic acid.
wikipedia: Ethyl decanoate, also known as ethyl caprate, is a fatty acid ester formed from capric acid and ethanol.  This ester is a frequent product of fermentation during winemaking, especially at temperatures above 15 °C (59 °F).
Compound: 2-Furonitrile
SMILES: o1c(C#N)ccc1
InChIKey: YXDXXGXWFJCXEB-UHFFFAOYSA-N
Synonyms: 2-Furonitrile, furan-2-carbonitrile, 2-Furancarbonitrile, 2-Furyl cyanide, .alpha.-Furyl cyanide, UNII-2LRK86H722, 2LRK86H722, EINECS 210-537-4, NSC-35567, DTXSID40210707, NSC 35567, alpha-Furyl cyanide, RefChem:87229, DTXCID30133198, 210-537-4, InChI=1/C5H3NO/c6-4-5-2-1-3-7-5/h1-3, YXDXXGXWFJCXEB-UHFFFAOYSA-N, 617-90-3, 2-Cyanofuran, MFCD00003223, 2-Furonitrile    (furan-2-carbonitrile), 2-Furonitrile, 99%, SCHEMBL187001, SCHEMBL445529, SCHEMBL448200, SCHEMBL449090, NSC35567, SBB055776, STL301969, AKOS000304646, AB00309, AC-6164, CS-W016667, SY048410, DB-053990, C1648, NS00034794, EN300-26792, AN-584/40232027, F068592, Q4596885, F1967-1443
Theoretical properties:
molecular_formula: C5H3NO
molecular_weight: 93.08 g/mol
exact_mass: 93.021463719 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 36.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-Furonitrile is a colorless derivative of furan possessing a nitrile group.
Compound: PENTAMETHYLBENZENE
SMILES: c1(c(c(cc(c1C)C)C)C)C
InChIKey: BEZDDPMMPIDMGJ-UHFFFAOYSA-N
Synonyms: PENTAMETHYLBENZENE, 1,2,3,4,5-Pentamethylbenzene, 700-12-9, Benzene, pentamethyl-, Benzene, 1,2,3,4,5-pentamethyl-, H6JLD3AI98, NSC-1889, DTXSID6061024, CHEBI:38998, pentamethylenebenzene, RefChem:171397, DTXCID8046614, 211-837-8, Pentamethylbenzol, MFCD00008522, NSC 1889, EINECS 211-837-8, Pentamethylbenzene, 98%, UNII-H6JLD3AI98, 1,3,4,5-Pentamethylbenzene, SCHEMBL120101, SCHEMBL142920, SCHEMBL395085, SCHEMBL395710, SCHEMBL395776, SCHEMBL4964214, SCHEMBL6034219, CHEMBL5316190, SCHEMBL30789242, NSC1889, 1,2,3,4,5-pentamethyl-benzene, AAA70012, EBC-80287, MSK001941, SBB060397, AKOS000121593, CS-W010978, MSK001941-5000M, CS-17338, DB-074240, NS00022713, P0043, ST45022011, EN300-21222, F050324, Q424944, Pentamethylbenzene Solution in Methanol, 5000ug/mL, F0001-1815, Z104494472, InChI=1/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H, Benzene, 1,2,3,4,5-pentamethyl- benzene,pentamethyl- pentamethyl-benzen 1,2,3,4,5-PENTAMETHYLBENZENE Pentamethyl phenyl
Theoretical properties:
molecular_formula: C11H16
molecular_weight: 148.24 g/mol
exact_mass: 148.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 11
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.03 [mmHg]
Descriptions:
pubchem: Pentamethylbenzene is a methylbenzene that is benzene in which five of the hydrogens are replaced by methyl groups.
chebi: A methylbenzene that is benzene in which five of the hydrogens are replaced by methyl groups.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pentamethylbenzene is an organic compound with the formula C6H(CH3)5.  It is a colourless solid with a sweet odor.  The compound is classified as an aromatic hydrocarbon.  It is a relatively easily oxidized benzene derivative, with E1/2 of 1.95 V vs NHE.
SMILES: O[C@@H](/C=C/CCCCCCCCCCCCC)[C@H](N(C)C)CO
InChIKey: YRXOQXUDKDCXME-QWKHPXNBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A sphingoid base(1+) that is the conjugate acid of <em>N</em>,<em>N</em>-dimethylsphingosine, obtained by protonation of the primary amino group; major species at pH 7.3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: rosefuran
SMILES: o1c(c(C)cc1)CC=C(C)C
InChIKey: UTSGPHXOHJSDBC-UHFFFAOYSA-N
Synonyms: rosefuran, 15186-51-3, 3-methyl-2-(3-methylbut-2-enyl)furan, Furan, 3-methyl-2-(3-methyl-2-butenyl)-, .alpha.-Naginatene, 3-Methyl-2-(3-methylbut-2-enyl)-furan, PNC9VDU98G, Furan, 3-methyl-2-(3-methyl-2-buten-1-yl)-, .GAMMA.-CLAUSENANE, 2-(3-methyl-2-butenyl)-3-methylfuran, DTXSID9065865, FEMA NO. 4174, 3-METHYL-2-(3-METHYL-2-BUTENYL)FURAN, 3-METHYL-2(3-METHYLBUT-2-EN-1-YL)FURAN, alpha-Naginatene, 2(3-METHYL-2-BUTENYL)-3-METHYLFURAN, 3-METHYL-2(3-METHYLBUT-2-EN-1-YL)FURAN [FHFI], GAMMA-CLAUSENANE, RefChem:503605, DTXCID7034919, 3-Methyl-2-(2-methyl-2-butenyl)-furan, UNII-PNC9VDU98G, 3-methyl-2-(3-methylbut-2-en-1-yl)furan, SCHEMBL3503787, (methylbutenyl)-methylfuran,2-(3-methyl-2-butenyl)-3-methylfuran, 2-(3'-methyl-2'-butenyl)-3-methylfuran, 3-Methyl-2-(3-methyl-but-2-enyl)-furan, NS00125803, Q7368190
Theoretical properties:
molecular_formula: C10H14O
molecular_weight: 150.22 g/mol
exact_mass: 150.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 13.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.998-1.004
solubility: Slightly soluble in water
Descriptions:
wikipedia: Rosefuran (3-methyl-2-prenylfuran) is an organic compound, classified as a terpenoid. It is a minor constituent of the aroma of the rose (Rosa damascene). Rosefuran is a 2,3-disubstituted furan (3-methyl-2-(3-methyl-2-buten-1-yl)furan). It has an odor threshold of 200 ppb and constitutes 0.16% of Bulgarian rose oil. Rosefuran  has been established as a female sex pheromone of an acarid mite, Caloglyphus sp. Concentrations of less than 100 ng of synthetic rosefuran caused sexual excitation in males of the species.
Compound: 3-hydroxycyclopent-1-enecarboxylic acid
SMILES: O=C(O)C1=CC(O)CC1
InChIKey: VKJGQKRRULDFCI-UHFFFAOYSA-N
Synonyms: 3-hydroxycyclopent-1-enecarboxylic acid, RefChem:911401, HOCPCA, 867178-11-8, 3-Hydroxycyclopent-1-ene-1-carboxylic acid, 3-hydroxycyclopentene-1-carboxylic acid, CHEMBL2431324, 1-Cyclopentene-1-carboxylic acid, 3-hydroxy-, starbld0007561, 3-Hydroxy-1-cyclopentene-1-carboxylic acid, L7QD6FZ8SF, orb1703377, SCHEMBL21232956, DTXSID20617694, GLXC-06311, BDBM50588620, AKOS006386474, CS-0109677, Q5635434
Theoretical properties:
molecular_formula: C6H8O3
molecular_weight: 128.13 g/mol
exact_mass: 128.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 57.5 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: (R) HOCPCA (3-hydroxycyclopent-1-enecarboxylic acid) is a compound with an affinity for the GHB receptor 39 times greater than that of GHB itself.
Compound: CHEMBL595172
SMILES: O=C(O)C[C@]1(C[C@@H]2CC[C@@H]2C1)CN
InChIKey: NDDZVQRQVFTNSN-MBTKJCJQSA-N
Synonyms: CHEMBL595172, CHEMBL609569, 335458-65-6, cis-2-((1R,5S)-3-(aminomethyl)bicyclo[3.2.0]heptan-3-yl)acetic acid, SCHEMBL122049, orb2665001, SCHEMBL3152370, BDBM50305884, BDBM50305885, PD201178, CS-1229132
Theoretical properties:
molecular_formula: C10H17NO2
molecular_weight: 183.25 g/mol
exact_mass: 183.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 63.3 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: AM-2389
SMILES: O1c2c(c(O)cc(c2)C3(CCC3)CCCCCC)[C@@H]4C[C@H](O)CC[C@H]4C1(C)C
InChIKey: CSXKNESDVLECTJ-VAMGGRTRSA-N
Synonyms: AM-2389, GGT8LM8A2O, UNII-GGT8LM8A2O, 1256842-49-5, (6aR,9R,10aR)-3-(1-Hexylcyclobutyl)-6a,7,8,9,10,10a-hexahydro-6,6-dimethyl-6H-dibenzo(b,d)pyran-1,9-diol, 6H-Dibenzo(b,d)pyran-1,9-diol, 3-(1-hexylcyclobutyl)-6a,7,8,9,10,10a-hexahydro-6,6-dimethyl-, (6aR,9R,10aR)-, (6aR,9R,10aR)-3-(1-Hexylcyclobutyl)-6a,7,8,9,10,10a-hexahydro-6,6-dimethyl-6H-dibenzo[b,d]pyran-1,9-diol, RefChem:111794, CHEMBL1259076, SCHEMBL29385340, DTXSID70678538, BDBM50328671, Q4652490, (6aR,9R,10aR)-3-(1-hexylcyclobutyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene-1,9-diol, (6aR,9R,10aR)-3-(1-Hexylcyclobutyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran-1,9-diol
Theoretical properties:
molecular_formula: C25H38O3
molecular_weight: 386.6 g/mol
exact_mass: 386.28209507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
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.
wikipedia: AM-2389 is a classical cannabinoid derivative which acts as a potent and reasonably selective agonist for the CB1 receptor, with a Ki of 0.16 nM, and 26× selectivity over the related CB2 receptor. It has high potency in animal tests of cannabinoid activity, and a medium duration of action. Replacing the 1',1'-dimethyl substitution of the dimethylheptyl side chain of classical cannabinoids with cyclopropyl or cyclopentyl results in higher potency than cyclobutyl, but only the cyclobutyl derivatives show selectivity for CB1 over CB2. High selectivity for CB1 over CB2 is difficult to achieve (cf. AM-906, AM-1235), as almost all commonly used CB1 agonists have similar or greater affinity for CB2 than CB1, and the only truly highly selective CB1 agonists known as of 2012 are eicosanoid derivatives such as O-1812.
Compound: Joro spider toxin
SMILES: O=C(NCCCCCNC(=O)CCNCCCCNCCCN)[C@@H](NC(=O)Cc1c(O)cc(O)cc1)CC(=O)N
InChIKey: SJLRBGDPTALRDM-QFIPXVFZSA-N
Synonyms: Joro spider toxin, (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide, (2S)-N1-[5-[[3-[[4-[(3-Aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[2-[(2,4-dihydroxyphenyl)acetyl]amino]butanediamide, (2S)-N-{5-[3-({4-[(3-aminopropyl)amino]butyl}amino)propanamido]pentyl}-2-[2-(2,4-dihydroxyphenyl)acetamido]butanediamide, (2S)-N1-(5-((3-((4-((3-AMINOPROPYL)AMINO)BUTYL)AMINO)-1-OXOPROPYL)AMINO)PENTYL)-2-(2-((2,4-DIHYDROXYPHENYL)ACETYL)AMINO)BUTANEDIAMIDE, (2S)-N-(5-(3-((4-((3-aminopropyl)amino)butyl)amino)propanamido)pentyl)-2-(2-(2,4-dihydroxyphenyl)acetamido)butanediamide, (2S)-N-(5-(3-(4-(3-aminopropylamino)butylamino)propanoylamino)pentyl)-2-((2-(2,4-dihydroxyphenyl)acetyl)amino)butanediamide, RefChem:792546, 690-703-4, 112163-33-4, Joro toxin, Joro Spider Toxin 3, JSTX-3, JSTX 3, MPT5X293RB, CHEMBL313747, JORO SPIDER TOXIN JSTX-3, Butanediamide, N1-(5-((3-((4-((3-aminopropyl)amino)butyl)amino)-1-oxopropyl)amino)pentyl)-2-(((2,4-dihydroxyphenyl)acetyl)amino)-, (2S)-, AC1L3P2K, Jorotoxin 3, C27H47N7O6, UNII-MPT5X293RB, GTPL4229, orb1685219, Neurotoxin 3 (Nephila clavata), SCHEMBL28731031, SCHEMBL29412442, CHEBI:34802, DTXSID50149933, SJLRBGDPTALRDM-QFIPXVFZSA-N, BDBM50105843, MFCD23380219, AKOS040759976, HY-W420452, AS-76431, DA-54555, XJ184041, CS-0540030, G79254, Q12161794, 2-Amino-N-{3-[4-(3-amino-propylamino)-butylamino]-propyl}-acetamide, (2S)-N1-[5-[[3-[[4-[(3-Aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[2-[(2,4-dihydroxypheny l)acetyl]amino]butanediamide, 936541-36-5, BUTANEDIAMIDE, N1-(5-((3-((4-((3-AMINOPROPYL)AMINO)BUTYL)AMINO)-1-OXOPROPYL)AMINO)PENTYL)-2-(((2,4-DIHYDROXYPHENYL)ACETYL)AMINO)-, (S)-, N*1*-(5-{3-[4-(3-Amino-propylamino)-butylamino]-propionylamino}-pentyl)-2-[2-(2,4-dihydroxy-phenyl)-acetylamino]-succinamide, N~1~-{5-[(N-{4-[(3-Aminopropyl)amino]butyl}-beta-alanyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide
Theoretical properties:
molecular_formula: C27H47N7O6
molecular_weight: 565.7 g/mol
exact_mass: 565.35878224 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 23
heavy_atom_count: 40
topological_polar_surface_area: 221 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: JSTX-3 is a N-acyl-amino acid.
chembl: JORO SPIDER TOXIN 3 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Joro spider toxin (joro toxin, JSTX) – a toxin which was originally extracted from the venom of the joro spider (Trichonephila clavata), originally native to Japan.
Compound: O-774
SMILES: O1c2c(c(O)cc(c2)C(CCCCCC#N)(C)C)[C@@H]3CC(C)=CC[C@H]3C1(C)C
InChIKey: RVTLXKSJDYALPU-WOJBJXKFSA-N
Synonyms: O-774, 77GNH26GH3, 336104-74-6, 7-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo(C)chromen-3-yl)-7-methyloctanenitrile, (6aR,10aR)-6a,7,10,10a-Tetrahydro-1-hydroxy-zeta,zeta,6,6,9-pentamethyl-6H-dibenzo(b,d)pyran-3-heptanenitrile, 6H-Dibenzo(b,d)pyran-3-heptanenitrile, 6a,7,10,10a-tetrahydro-1-hydroxy-zeta,zeta,6,6,9-pentamethyl-, (6aR,10aR)-, (6AR,10AR)-6A,7,10,10A-TETRAHYDRO-1-HYDROXY-.ZETA.,.ZETA.,6,6,9-PENTAMETHYL-6H-DIBENZO(B,D)PYRAN-3-HEPTANENITRILE, 6H-DIBENZO(B,D)PYRAN-3-HEPTANENITRILE, 6A,7,10,10A-TETRAHYDRO-1-HYDROXY-.ZETA.,.ZETA.,6,6,9-PENTAMETHYL-, (6AR,10AR)-, 7-((6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)-7-methyloctanenitrile, RefChem:167125, UNII-77GNH26GH3, O774, CHEMBL138917, SCHEMBL31544910, DTXSID901030140, BDBM50067742, Q7072001, 7-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)-7-methyl-octanenitrile
Theoretical properties:
molecular_formula: C25H35NO2
molecular_weight: 381.5 g/mol
exact_mass: 381.266779359 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 53.3 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: O-774 is a classical cannabinoid derivative which acts as a potent agonist for the cannabinoid receptors, with a Ki of 0.6 nM at CB1, and very potent cannabinoid effects in animal studies.
SMILES: O1c2c(cc(/C=C/c3cc(O)cc(c3)O)cc2)[C@H]([C@@H]1c4ccc(O)cc4)c5cc(O)cc(c5)O
InChIKey: LILPTCHQLRKZNG-CKKRXTSSSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A stilbenoid that is the (2<i>R</i>,3<i>R</i>)-<i>trans</i>-stereoisomer of δ-viniferin, obtained by cyclodimerisation of <i>trans</i>-resveratrol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.