JAZL/ChemGist-CHON huggingface dataset:
SMILES: O=C(O[C@H]1[C@H](O[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@@H]1CO[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)/C=C/c5cc(O)c(O)cc5
InChIKey: FSBUXLDOLNLABB-ISAKITKMSA-N
Theoretical properties:
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=C(c1ccc(O)cc1)/C=C/c2c(OC)cc(O)c(c2)C(C=C)(C)C
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: LICOAGROCHACONE A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Neokuguaglucoside
SMILES: O1C2(O)C(OC(C1[C@H]([C@@H]3[C@@]4([C@@]([C@@H]5C=C[C@@]67C([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H]([C@H]8O)O)CO)CC[C@H]7[C@]5(CO6)CC4)(C)C)(C)CC3)C)C)C=C(C)C)OC(CO)C(C2O)O
InChIKey: JPQWDHPCZFTMSQ-BLIMDOIWSA-N
Synonyms: Neokuguaglucoside, DTXSID701029638, Q15425790
Theoretical properties:
molecular_formula: C42H66O14
molecular_weight: 795.0 g/mol
exact_mass: 794.44525677 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 7
heavy_atom_count: 56
topological_polar_surface_area: 217 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Neokuguaglucoside is a chemical compound with formula C42H66O14, isolated from the fruit of the bitter melon vine (Momordica charantia, called kǔguā in Chinese), where it occurs at 23 mg/35 kg.  It is a triterpene glucoside with the cucurbitane skeleton.  It is a white powder, soluble in methanol and butanol.
SMILES: O=C1OC2=C[C@H]3[C@]4([C@]([C@@H]([C@@H](/C=C/C=C(/C(=O)O)\C)C)CC4)(C)CC[C@]3([C@@H](C2=C1C)CCC(=O)O)C)C
InChIKey: XQPMQYSWONIJSL-UROXQCBESA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 2-CYCLOPENTEN-1-ONE
SMILES: O=C1C=CCC1
InChIKey: BZKFMUIJRXWWQK-UHFFFAOYSA-N
Synonyms: 2-CYCLOPENTEN-1-ONE, 930-30-3, 2-Cyclopentenone, cyclopent-2-en-1-one, Cyclopent-2-enone, Cyclopentenone, Cyclopenten-3-one, MFCD00001401, 2-Cyclopentene-1-one, 28982-58-3, 3-Cyclopenten-2-one, Q0U2IGF9CK, NSC-73117, cyclopent-2-ene-1-one, Cyclopenten-2-one, UNII-Q0U2IGF9CK, Cyclopenten-3-one (VAN), 1-CYCLOPENTEN-3-ONE, cis-cyclopentenone, DTXSID60870802, 1-Cyclopenten-3-one; 1-Cyclopenten-5-one; 2-Cyclopentenone; Cyclopent-2-en-1-one; Cyclopenten-3-one; NSC 73117, EINECS 213-213-0, 2-Cyclopentenone-1, NSC 73117, 2-cylcopenten-1-one, 2-cyclopenten-1- one, SCHEMBL24628, 1-CYCLOPENTEN-5-ONE, CHEMBL52190, SCHEMBL578582, 2-Cyclopenten-1-one, 98%, orb2940314, SCHEMBL1133117, SCHEMBL3843219, SCHEMBL6625847, SCHEMBL6625852, SCHEMBL8893271, SCHEMBL11465663, CHEBI:141550, NSC73117, BBL100014, STL183308, AKOS000121108, AKOS025243944, CS-W011359, HY-W010643, PS-9373, SB40642, DB-031967, NS00041822, EN300-24545, F049816, Q2292678, F0001-2242, InChI=1/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H
Theoretical properties:
molecular_formula: C5H6O
molecular_weight: 82.10 g/mol
exact_mass: 82.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-cyclopenten-1-one is an enone that is cyclopentanone having a C=C double bond at position 2. It has a role as a Hsp70 inducer. It is an alicyclic ketone and an enone.
chebi: An enone that is cyclopentanone having a C=C double bond at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Hydroxy-3-methyl-2-cyclopenten-1-one  is an organic compound related to 1,2-cyclopentanedione.  It is the enol tautomer of the diketone 3-methylcyclopentane-1,2-dione.  Being an enol, the compound is often called methylcyclopentenolone.  It is a colorless solid.
Compound: Bryoamarid
SMILES: O=C1C(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)=C[C@H]3[C@@]4(C(=O)C[C@@]5([C@@H]([C@@](O)(C(=O)CCC(O)(C)C)C)[C@@H](C[C@]5([C@@H]4CC=C3C1(C)C)C)O)C)C
InChIKey: QCAZYVAEXLGYLV-HPCBBFKLSA-N
Synonyms: Bryoamarid, 61105-51-9, RefChem:330332, Bryoamaride, (8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione, (10alpha)-2-(beta-D-Glucopyranosyloxy)-9beta-methyl-16alpha,20,25-trihydroxy-19-norlanosta-1,5-diene-3,11,22-trione, 88W3BYP3S8, DTXSID30658770, NS00094690, 23,24-Dihydrocucurbitacin I 2-o-D-glucoside, CUCURBITACIN L 2-O-.BETA.-D-GLUCOPYRANOSIDE, Q4981048, (4R)-16alpha,20,25-Trihydroxy-9alpha,10,14-trimethyl-1,11,22-trioxo-8beta-4,9-cyclo-9,10-secocholesta-2,5-dien-2-yl beta-D-glucopyranoside, 19-NORLANOSTA-1,5-DIENE-3,11,22-TRIONE, 2-(.BETA.-D-GLUCOPYRANOSYLOXY)-16,20,25-TRIHYDROXY-9-METHYL-, (9.BETA.,10.ALPHA.,16.ALPHA.)-
Theoretical properties:
molecular_formula: C36H54O12
molecular_weight: 678.8 g/mol
exact_mass: 678.36152715 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 8
heavy_atom_count: 48
topological_polar_surface_area: 211 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 895155-57-4
SMILES: O=C(c1c2c(cccc2)n(c1)CC3CCOCC3)C4C(C)(C)C4(C)C
InChIKey: NQTMRZNYLIGQCF-UHFFFAOYSA-N
Synonyms: 895155-57-4, (1-((Tetrahydro-2H-pyran-4-yl)methyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone, A-834735, XE27L67C93, (1-((Tetrahydro-2H-pyran-4-yl)methyl)-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone, (1-(Tetrahydropyran-4-ylmethyl)-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone, Methanone, (1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)-, A834,735, [1-(tetrahydropyran-4-ylmethyl)-1h-indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone, [1-[(Tetrahydro-2H-pyran-4-yl)methyl]-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanone, RefChem:1049228, [1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone, A-834,735, A 834735, UNII-XE27L67C93, CHEMBL271158, SCHEMBL2078267, SCHEMBL29361727, BDBM21284, DTXSID60468349, GLXC-02127, MFCD22421638, AKOS015999244, [1-[(tetrahydro-2H-pyran-4-yl)methyl]-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)-methanone, CA175182, NS00017616, Q4646879, [1-(tetrahydropyran-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone, {1-[(Oxan-4-yl)methyl]-1H-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanone, 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
Theoretical properties:
molecular_formula: C22H29NO2
molecular_weight: 339.5 g/mol
exact_mass: 339.219829168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 25
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: A-834,735 is a drug developed by Abbott Laboratories that acts as a potent cannabinoid receptor full agonist at both the CB1 and CB2 receptors, with a Ki of 12 nM at CB1 and 0.21 nM at CB2. Replacing the aromatic 3-benzoyl or 3-naphthoyl group found in most indole derived cannabinoids with the 3-tetramethylcyclopropylmethanone group of A-834,735 and related compounds imparts significant selectivity for CB2, with most compounds from this group found to be highly selective CB2 agonists with little affinity for CB1. However, low nanomolar CB1 binding affinity is retained with certain heterocyclic 1-position substituents such as (N-methylpiperidin-2-yl)methyl (cf. AM-1220, AM-1248), or the (tetrahydropyran-4-yl)methyl substituent of A-834,735, resulting in compounds that still show significant affinity and efficacy at both receptors despite being CB2 selective overall.
Compound: Sinensetin
SMILES: O=c1c2c(OC)c(OC)c(OC)cc2oc(c1)-c3cc(OC)c(OC)cc3
InChIKey: LKMNXYDUQXAUCZ-UHFFFAOYSA-N
Synonyms: Sinensetin, 2306-27-6, Pedalitin permethyl ether, 5,6,7,3',4'-Pentamethoxyflavone, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-, 3',4',5,6,7-Pentamethoxyflavone, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxychromen-4-one, 240LNZ51AT, DTXSID60177626, CHEBI:9159, RefChem:50031, DTXCID20100117, 803-609-7, 2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one, MFCD00017421, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one, CHEMBL226507, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-chromen-4-one, SR-05000002257, UNII-240LNZ51AT, Sinensetin (Standard), SCHEMBL621101, MEGxp0_000957, orb1302364, orb3139217, Sinensetin - Bio-X trade mark, SCHEMBL29549544, SCHEMBL29700880, HY-N0297R, HMS5086O17, HY-N0297, MSK40172, BDBM50338975, LMPK12111250, s9227, AKOS016009570, CCG-208419, CS-5907, EBC-460087, FS65393, Flavone, 5,6,7,3',4'-pentamethoxy, 3'',4'',5,6,7-pentamethoxy flavone, 5,6,7,3'',4'' -pentamethoxyflavone, NCGC00163623-01, NCGC00163623-02, AC-34822, BS-16575, BS300126, DB-046067, ST50331679, FLAVONE, 3',4',5,6,7-PENTAMETHOXY-, Q3484909, SR-05000002257-2, SR-05000002257-3, BRD-K84996949-001-01-5, B0005-407401, 2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one #
Theoretical properties:
molecular_formula: C20H20O7
molecular_weight: 372.4 g/mol
exact_mass: 372.12090297 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 72.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 179 °C
Descriptions:
pubchem: Sinensetin is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 3' and 4' respectively. It has a role as a plant metabolite. It is functionally related to a flavone.
chebi: A pentamethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 3' and 4' respectively.
chembl: SINENSETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sinensetin is an O-methylated flavone. It can be found in Orthosiphon stamineus and in orange oil.
Compound: 79200-56-9
SMILES: O=C1N[C@H]2C=C[C@@H]1C2
InChIKey: DDUFYKNOXPZZIW-UHNVWZDZSA-N
Synonyms: 79200-56-9, (1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-one, DTXSID10369337, EC 418-530-1, (1R,4S)-2-Azabicyclo(2.2.1)hept-5-en-3-one, RefChem:68362, DTXCID20320373, 418-530-1, 616-668-7, (1R)-(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one, (-)-Vince Lactam, MFCD00211274, (1S,4R)-3-azabicyclo[2.2.1]hept-5-en-2-one, 2-Azabicyclo[2.2.1]hept-5-en-3-one, (1R,4S)-, (1~{s},4~{r})-3-Azabicyclo[2.2.1]hept-5-En-2-One, (+/-)-2-Azabicyclo[2.2.1]hept-5-en-3-one, 2-Azabicyclo[2,2,1]hept-5-en-3-one, (1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-one; (-)-2-Azabicyclo[2.2.1]hept-5-en-3-one; (-)-Vince Lactam; Abacavir TRC Impurity, rac 2-Azabicyclo[2.2.1]hept-5-en-3-one, 4-Amino-2-cyclopentene-1-carboxylic acid lactam, Peramivir Impurity 157, SCHEMBL419989, ((1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-one, SBB056352, AKOS006346791, AKOS016016507, AC-6113, CS-W009267, FA18047, GS-4091, SY004961, NS00077703, EN300-6744251, F364158, (1R, 4S)-2-azabicyclo[2.2.1]hept-5-en-3-one, (1R,4S)-3-Oxo-2-azabicyclo[2.2.1]hept-5-ene, (1R)-(?)-2-Azabicyclo[2.2.1]hept-5-en-3-one, rac-(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one, (1R,4S)-(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one, (1R)-(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one, >=98%, 66Z
Theoretical properties:
molecular_formula: C6H7NO
molecular_weight: 109.13 g/mol
exact_mass: 109.052763847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The following is a partial list of minor planets, running from minor-planet number 79001 through 80000, inclusive. The primary data for this and other partial lists is based on JPL's "Small-Body Orbital Elements" and data available from the Minor Planet Center. Critical list information is also provided by the MPC, unless otherwise specified from Lowell Observatory. A detailed description of the table's columns and additional sources are given on the main page including a complete list of every page in this series, and a statistical break-up on the dynamical classification of minor planets.
Also see the summary list of all named bodies in numerical and alphabetical order, and the corresponding naming citations for the number range of this particular list. New namings may only be added to this list after official publication, as the preannouncement of names is condemned by the Working Group for Small Bodies Nomenclature of the International Astronomical Union.
Compound: 130931-83-8
SMILES: O=C1N[C@@H]2C=C[C@H]1C2
InChIKey: DDUFYKNOXPZZIW-CRCLSJGQSA-N
Synonyms: 130931-83-8, (+)-2-Azabicyclo(2.2.1)hept-5-en-3-one, RefChem:1048901, (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one, (1S,4R)-2-Aza-bicyclo[2.2.1]hept-5-en-3-one, 2-Azabicyclo[2.2.1]hept-5-en-3-one, (1S,4R)-, MFCD00211275, (1S,4R)-(+)-2-Azabicyclo[2.2.1]hept-5-en-3-one, (1R,4S)-3-Azabicyclo[2.2.1]hept-5-en-2-one, vince lactam, (+)-Vince lactam, rac 2-Azabicyclo[2.2.1]hept-5-en-3-one, SCHEMBL1192745, DDUFYKNOXPZZIW-CRCLSJGQSA-N, DTXSID401336090, AKOS015924575, CS-W001398, FA74967, AS-39359, SY096758, DB-003126, 2-Azabicyclo[2.2.1]hept-5-en-3-one, 98%, (1S,4R)-Aza-bicyclo[2.2.1]hept-5-en-3-one, F429760, (1S,4R)-2-Aza-bicyclo[2,2,1]hept-5-en-3-one, (1S,4R)-3-Oxo-2-azabicyclo[2.2.1]hept-5-ene, Q6619630, (1S)-(+)-2-Azabicyclo[2.2.1]hept-5-en-3-one, >=98%, 66Y
Theoretical properties:
molecular_formula: C6H7NO
molecular_weight: 109.13 g/mol
exact_mass: 109.052763847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Vince lactam is the commercial name given to the bicyclic molecule γ-lactam 2-azabicyclo[2.2.1]hept-5-en-3-one. This lactam is a versatile chemical intermediate used in organic and medicinal chemistry.  It is used as a synthetic precursor for three drugs (approved or in clinical trials). It is named after Robert Vince who has used the structural features of this molecule for the preparation of carbocyclic nucleosides. Vince's work with this lactam eventually led to his synthesis of abacavir. Peramivir synthesis is also dependent on Vince lactam starting material.
Vince lactam has been extensively used for the preparation of various carbocyclic nucleosides with medicinal applications in mind, including carbocyclic puromycin (I), carbocyclic Ara-A (II), carbovir (III) and guanine as well as azaguanine carbocyclic derivatives (IV)

Vince lactam is also an intermediate in the synthesis of various nucleoside analogs such as difluoro guanosine derivatives (V), carbocyclic oxanosine and related derivatives (VI), and precursors for azidocarbonucleosides (VII). The lactam has found several applications in targeting an array of different diseased conditions by providing various non-nucleoside therapeutic molecules as well. Some well known examples include scaffolds for the preparation of glycosidase inhibitors (VIII) and GABA-AT inhibitors (IX).
Compound: 895155-26-7
SMILES: O=C(c1c2c(cccc2)n(c1)CCN3CCOCC3)C4C(C)(C)C4(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Synonyms: 895155-26-7, A-796260, 5N69DXA53Z, DTXSID801010107, A796,260, [1-[2-(4-morpholinyl)ethyl]-1h-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanone, (1-(2-(4-Morpholinyl)ethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone, RefChem:391611, DTXCID101436526, (1-(2-morpholinoethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone, A-796,260, CHEMBL262865, MFCD22421643, [1-(2-Morpholin-4-ylethyl)-1H-indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone, [1-(2-morpholin-4-ylethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone, A 796260, UNII-5N69DXA53Z, ZCFHOMLAFTWDFM-UHFFFAOYSA-N, (1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone, A796260, SCHEMBL2076954, SCHEMBL29665897, BDBM21311, GLXC-02128, AKOS015999103, FM32987, [1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)-methanone, AS-19178, NS00017551, F213616, Q4646876, [1-(2-morpholinoethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone, {1-[2-(Morpholin-4-yl)ethyl]-1H-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanone, 4-(2-{3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl}ethyl)morpholine, METHANONE, (1-(2-(4-MORPHOLINYL)ETHYL)-1H-INDOL-3-YL)(2,2,3,3-TETRAMETHYLCYCLOPROPYL)-
Theoretical properties:
molecular_formula: C22H30N2O2
molecular_weight: 354.5 g/mol
exact_mass: 354.230728204 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 34.5 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: A-796,260 is a drug developed by Abbott Laboratories that acts as a potent and selective cannabinoid CB2 receptor agonist. Replacing the aromatic 3-benzoyl or 3-naphthoyl group found in most indole derived cannabinoids with the 3-tetramethylcyclopropylmethanone group, imparts significant selectivity for CB2, and A-796,260 was found to be a highly selective CB2 agonist with little affinity for CB1, having a CB2 Ki of 4.6 nM vs 945 nM at CB1. It has potent analgesic and anti-inflammatory actions in animal models, being especially effective in models of neuropathic pain, but without producing cannabis-like behavioral effects.
Compound: 1048038-90-9
SMILES: O=c1c(C(=O)NC23CC4CC(C2)CC(C3)C4)cn(CCCCC)c5c1cc(C(C)C)cc5
InChIKey: KUMKLUDNETVLDS-UHFFFAOYSA-N
Synonyms: 1048038-90-9, SER-601, COR-167, S723GJY405, UNII-S723GJY405, 1,4-Dihydro-6-(1-methylethyl)-4-oxo-1-pentyl-N-tricyclo(3.3.1.13,7)dec-1-yl-3-quinolinecarboxamide, 3-Quinolinecarboxamide, 1,4-dihydro-6-(1-methylethyl)-4-oxo-1-pentyl-N-tricyclo(3.3.1.13,7)dec-1-yl-, 1,4-Dihydro-6-(1-methylethyl)-4-oxo-1-pentyl-N-tricyclo[3.3.1.13,7]dec-1-yl-3-quinolinecarboxamide, RefChem:182446, DKOOSLMSWWEAFR-UHFFFAOYSA-N, SER 601, N-(Adamant-1-yl)-6-isopropyl-4-oxo-1-pentyl-1,4-dihydroquinoline-3-carboxamide, N-(1-adamantyl)-4-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide, CHEMBL502276, MFCD16618388, N-((3s,5s,7s)-adamantan-1-yl)-6-isopropyl-4-oxo-1-pentyl-1,4-dihydroquinoline-3-carboxamide, orb1737487, SCHEMBL17562961, DTXSID80648525, BDBM50272388, AKOS024457684, MS-32604, HY-110065, NS00017561, Q7389811, N-(1-adamantyl)-6-isopropyl-4-oxo-1-pentyl-quinoline-3-carboxamide, 6-Isopropyl-4-oxo-1-pentyl-1,4-dihydro-quinoline-3-carboxylic acid adamantan-1-ylamide, N-(Adamant-1-yl)-6-isopropyl-4-oxo-1-pentyl-1,4-dihydroquinolin-3-carboxamide, N-(Adamantan-1-yl)-4-oxo-1-pentyl-6-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide, 4-Oxo-1-pentyl-6-(propan-2-yl)-N-(tricyclo[3.3.1.1~3,7~]decan-1-yl)-1,4-dihydroquinoline-3-carboxamide
Theoretical properties:
molecular_formula: C28H38N2O2
molecular_weight: 434.6 g/mol
exact_mass: 434.293328459 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: 49.4 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: SER-601 (COR-167) is a drug which acts as a potent and selective cannabinoid CB2 receptor agonist, based on a quinolone-3-carboxylic acid core structure, with 190 times selectivity for CB2 over the related CB1 receptor. It has analgesic effects in animal studies, as well as neuroprotective effects, but without a "cannabis high" due to its low affinity for CB1. A number of related compounds are known, almost all of which have high selectivity for CB2.
Compound: 77739-21-0
SMILES: O=C(O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc3ccccc3)CC(C)C)CCCNC(=N)N)CCCCN)Cc4ccc(O)cc4)CCC1
InChIKey: RTXIYIQLESPXIV-VLOLPVCOSA-N
Synonyms: 77739-21-0, beta-neo-endorphin, Big leu-enkephalin, alpha-Neoendorphin, 10-de-L-lysine-, RefChem:119469, beta-Neoendorphin, (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid, b-Neoendorphin, b-Neo-Endorphin, MFCD00076401, GTPL1644, CHEMBL5665373, SCHEMBL14889478, SCHEMBL29516648, BDBM82082, DTXSID401029639, HY-P3513, DA-71609, FN109269, MS-31959, CAS_77739-21-0, CB0758529, CS-0615337, Q4897190
Theoretical properties:
molecular_formula: C54H77N13O12
molecular_weight: 1100.3 g/mol
exact_mass: 1099.58146494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 14
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 32
heavy_atom_count: 79
topological_polar_surface_area: 418 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: β-Neoendorphin is an endogenous opioid peptide with a nonapeptide structure and the amino acid sequence Tyr-Gly-Gly-Phe-Leu-Arg-Lys-Tyr-Pro (YGGFLRKYP). It's one of the two neoendorphins.
β-Neoendorphins (β-NEP) have the capability to stimulate wound healing by accelerating keratinocyte migration. This is achieved by β-NEP's activation of mitogen-activated protein kinase (MAPK) and extracellular signal-regulated kinases 1 and 2 (ERK 1 and ERK 2); along with the upregulation of matrix metalloproteinase 2 and 9 (MMP-2 and MMP-9). Wound healing by β-NEP results in migration without consequences on proliferation in human keratinocytes.