JAZL/ChemGist-CHON huggingface dataset:
Compound: Procyanidin B5
SMILES: O1c2c(c(O)cc(c2)O)[C@H](c3c(O)c4c(O[C@H](c5cc(O)c(O)cc5)[C@@H](C4)O)cc3O)[C@H]([C@H]1c6cc(O)c(O)cc6)O
InChIKey: GMISZFQPFDAPGI-CVJZBMGUSA-N
Synonyms: Procyanidin B5, 12798-57-1, Procyanidol B5, Proanthocyanidin B5, W51N19H6K6, (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, CHEBI:75621, DTXSID00155761, (2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol, (2R,3R)-2-(3,4-dihydroxyphenyl)-6-((2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triol, RefChem:47049, DTXCID9078252, PROCYANIDINB5, Procyanidin dimer B5, (2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-Dihydroxyphenyl)-[4,6'-bichromane]-3,3',5,5',7,7'-hexaol, Epicatechin(4b->6)epicatechin, EC-(4b,6)-EC, BRN 3586526, UNII-W51N19H6K6, (4,6'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R-(2-alpha,3-alpha,4-beta(2'R*,3'R*)))-, 5-19-03-00736 (Beilstein Handbook Reference), CHEMBL506487, orb1681238, SCHEMBL13610158, SCHEMBL29833109, SCHEMBL30088422, SCHEMBL31172111, HY-N7935, epicatechin-(4beta->6)-epicatechin, Proanthocyanidin B5, Procyanidol B5, AKOS040762696, Epicatechin-(4.beta.-->6)epicatechin, CS-0138836, C17640, Q7247557, (-)-EPICATECHIN-(4.BETA.-6)-(-)-EPICATECHIN, PROCYANIDIN B5 (CONSTITUENT OF MARITIME PINE) [DSC], (2R,2'R,3R,3'R,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,6'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol, (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-triol, (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-6-yl]chromane-3,5,7-triol
Theoretical properties:
molecular_formula: C30H26O12
molecular_weight: 578.5 g/mol
exact_mass: 578.14242626 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 3
heavy_atom_count: 42
topological_polar_surface_area: 221 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Procyanidin B5 is a proanthocyanidin consisting of two molecules of ()-epicatechin joined by a bond between positions 4 and 6' in beta-configuration. It can be found in grape seeds, in Hibiscus cannabinus (kenaf) root and bark, in apple and in cacao. It has a role as a metabolite. It is a polyphenol, a proanthocyanidin, a biflavonoid and a hydroxyflavan. It is functionally related to a (-)-epicatechin.
chebi: A proanthocyanidin  consisting of two molecules of (−)-epicatechin joined by a bond between positions 4 and 6' in β-configuration. It can be found in grape seeds, in <em>Hibiscus cannabinus</em> (kenaf) root and bark, in apple and in cacao.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Procyanidin B5 is a B type proanthocyanidin.
Procyanidin B5 is an epicatechin-(4β → 6)-epicatechin dimer.
Compound: Procyanidin B6
SMILES: O1c2c(c(O)cc(c2)O)[C@@H](c3c(O)c4c(O[C@H](c5cc(O)c(O)cc5)[C@H](C4)O)cc3O)[C@@H]([C@H]1c6cc(O)c(O)cc6)O
InChIKey: GMISZFQPFDAPGI-ZBRHZRBFSA-N
Synonyms: Procyanidin B6, 12798-58-2, Procyanidin dimer B6, Catechin(4a->6)catechin, catechin-(4alpha->6)-catechin, CHEBI:75619, C-(4,6)-C, (2r,2'r,3s,3's,4r)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2h,2'h-4,6'-bichromene-3,3',5,5',7,7'-hexol, RefChem:176137, Procyanidol B6, SZ77QV8UB3, (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,2R,3S,3S,4R)-2,2-Bis(3,4-dihydroxyphenyl)-3,3,4,4-tetrahydro(4,6-bi-2H-1-benzopyran)-3,3,5,5,7,7-hexol, (4,6-Bi-2H-1-benzopyran)-3,3,5,5,7,7-hexol, 2,2-bis(3,4-dihydroxyphenyl)-3,3,4,4-tetrahydro-, (2R,2R,3S,3S,4R)-, UNII-SZ77QV8UB3, CHEMBL502984, orb2645970, SCHEMBL13999378, SCHEMBL29833190, SCHEMBL30538706, SCHEMBL31172113, DTXSID001028815, Catechin-(4.alpha.-->6)catechin, HY-N12984, (+)-Catechin-(4alpha-6)-(+)-catechin, CS-1099836, (+)-CATECHIN-(4.ALPHA.-6)-(+)-CATECHIN, Q7247558, (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-6-yl]chromane-3,5,7-triol, (4,6-BI-2H-1-BENZOPYRAN)-3,3,5,5,7,7-HEXOL, 2,2-BIS(3,4-DIHYDROXYPHENYL)-3,3,4,4-TETRAHYDRO-, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.(2R*,3S*)))-, (4,6-Bi-2H-1-benzopyran)-3,3,5,5,7,7-hexol, 2,2-bis(3,4-dihydroxyphenyl)-3,3,4,4-tetrahydro-, (2R-(2alpha,3beta,4alpha(2R*,3S*)))-
Theoretical properties:
molecular_formula: C30H26O12
molecular_weight: 578.5 g/mol
exact_mass: 578.14242626 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 3
heavy_atom_count: 42
topological_polar_surface_area: 221 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Procyanidin B6 is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in alpha-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry Vaccinium vitis-idaea and other plants. It can also be found in grape seeds and in beer. It has a role as a metabolite. It is a proanthocyanidin, a biflavonoid and a hydroxyflavan. It is functionally related to a (+)-catechin.
chebi: A proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in α-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry <em>Vaccinium vitis-idaea</em> and other plants. It can also be found in grape seeds and in beer.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Procyanidin B6 is a B type proanthocyanidin.
Procyanidin B6 is a catechin-(4α→6)-catechin dimer. It can be found in grape seeds and in beer.
Compound: Procyanidin B8
SMILES: O1c2c(c(O)cc(c2)O)[C@@H](c3c(O)c4c(O[C@H](c5cc(O)c(O)cc5)[C@@H](C4)O)cc3O)[C@@H]([C@H]1c6cc(O)c(O)cc6)O
InChIKey: GMISZFQPFDAPGI-JJYFIROESA-N
Synonyms: Procyanidin B8, 12798-60-6, CHEBI:75618, catechin-(4alpha->6)-epicatechin, (2r,2'r,3s,3'r,4r)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2h,2'h-4,6'-bichromene-3,3',5,5',7,7'-hexol, RefChem:176138, Catechin(4a->6) epicatechin, Procyanidol B8, KW4926C35L, UNII-KW4926C35L, (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, (+)-Catechin-(4alpha-6)-(-)-epicatechin, (2R,2'R,3S,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro(4,6'-bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, (4,6'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R,2'R,3S,3'R,4R)-, (2R,2'R,3S,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro[4,6'-bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, [4,6'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R,2'R,3S,3'R,4R)-, CHEMBL451115, SCHEMBL28938040, DTXSID701028816, Catechin-(4.alpha.-->6)epicatechin, Q7247561, (+)-CATECHIN-(4.ALPHA.-6)-(-)-EPICATECHIN, (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-6-yl]chromane-3,5,7-triol
Theoretical properties:
molecular_formula: C30H26O12
molecular_weight: 578.5 g/mol
exact_mass: 578.14242626 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 3
heavy_atom_count: 42
topological_polar_surface_area: 221 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Procyanidin B8 is a proanthocyanidin that is (+)-catechin and ()-epicatechin units joined by a bond between positions 4 and 6' respectively in an alpha-configuration. Procyanidin B8 is found in acorn and is present in fruit and leaves of blackberry (Rubus fruticosus), raspberry (Rubus idaeus) and cowberry (Vaccinium vitis idaea). It can be also found in grape seeds and in beer. It has a role as a metabolite. It is a polyphenol, a proanthocyanidin, a biflavonoid and a hydroxyflavan. It is functionally related to a (+)-catechin and a (-)-epicatechin.
chebi: A proanthocyanidin that is (+)-catechin and (−)-epicatechin units joined by a bond between positions 4 and 6' respectively in an α-configuration. Procyanidin B8 is found in acorn and is present in fruit and leaves of blackberry (<em>Rubus fruticosus</em>), raspberry (<em>Rubus idaeus</em>) and cowberry (<em>Vaccinium vitis idaea</em>). It can be also found in grape seeds and in beer.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Procyanidin B8 is a B type proanthocyanidin.
Procyanidin B8 is a catechin-(4α→6)-epicatechin dimer. It can be found in grape seeds and in beer.
Compound: Proanthocyanidin A1
SMILES: O1c2c(c3O[C@H](c4cc(O)c(O)cc4)[C@@H](O)Cc3c(c2)O)[C@H]5c6c(O)cc(cc6O[C@]1(c7cc(O)c(O)cc7)[C@@H]5O)O
InChIKey: NSEWTSAADLNHNH-TXZJYACMSA-N
Synonyms: Proanthocyanidin A1, (1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, Proanthocyanidin A-1, (1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.0^(2,11).0^(3,8).0^(15,20))henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol, (1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, (1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol, RefChem:176098, 103883-03-0, BDBM50428821, (2R,3S,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol, C30H24O12, (+)-Proanthocyanidin A2, Procyanidin A1 (Standard), LX492GRN5W, CHEMBL450916, SCHEMBL1689429, SCHEMBL29827448, SCHEMBL30096704, HY-N2344R, (+)-PROANTHOCYANIDIN A1, CHEBI:169780, DTXSID401371282, GLXC-14984, HY-N2344, MFCD32068377, EC-(4b,8)(2b,7)-C, AKOS037515001, EBC-618503, Epicatechin-(2b->7,4b->8)-catechin, AC-35020, DA-57053, CS-0021306, epicatechin-(2beta->O->7,4beta->8)-catechin, (1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol, 2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-8,14-methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol; Procyanidol A1, 8,14-METHANO-2H,14H-1-BENZOPYRANO(7,8-D)(1,3)BENZODIOXOCIN-3,5,11,13,15-PENTOL, 2,8-BIS(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2R,3S,8S,14R,15R)-, 8,14-METHANO-2H,14H-1-BENZOPYRANO(7,8-D)(1,3)BENZODIOXOCIN-3,5,11,13,15-PENTOL, 2,8-BIS(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2R-(2.ALPHA.,3.BETA.,8.BETA.,14.BETA.,15R*))-
Theoretical properties:
molecular_formula: C30H24O12
molecular_weight: 576.5 g/mol
exact_mass: 576.12677620 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 2
heavy_atom_count: 42
topological_polar_surface_area: 210 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 300 °C
Descriptions:
pubchem: Proanthocyanidin A1 is a flavonoid oligomer.
chembl: PROANTHOCYANIDIN A1 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Procyanidin A1 is an A type proanthocyanidin dimer.
It is an epicatechin-(2β→7,4β→8)-catechin dimer found in Rhododendron spiciferum, in peanut skins and in Ecdysanthera utilis.
Procyanidin B1 can be converted into procyanidin A1 by radical oxidation using 1,1-diphenyl-2-picrylhydrazyl (DPPH) radicals under neutral conditions.
SMILES: O1c2c(C=3O[C@@H]4c5c(cc(O)c(c5)O)[C@H](O)CC4=C(C=C6O[C@@]1(c7cc(O)c(O)cc7)[C@H](O)[CH]C36)O)c(O)cc(c2)O
InChIKey: YADWGZNEYCHONR-CJOFVUQDSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 3-deoxy-myo-inositol
SMILES: O[C@@H]1[C@H](O)[C@@H](O)C[C@H]([C@H]1O)O
InChIKey: IMPKVMRTXBRHRB-RXRWUWDJSA-N
Synonyms: 3-deoxy-myo-inositol, CHEMBL3979156, SCHEMBL12679333, SCHEMBL14534396
Theoretical properties:
molecular_formula: C6H12O5
molecular_weight: 164.16 g/mol
exact_mass: 164.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": null, "chebi": null, "chembl": "Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.", "wikipedia": "In biochemistry, medicine, and related sciences, inositol generally refers to myo-inositol (formerly meso-inositol), the most important stereoisomer of the chemical compound cyclohexane-1,2,3,4,5,6-hexol. Its formula is C6H12O6; the molecule has a ring of six carbon atoms, each with a hydrogen atom and a hydroxy group (\u2013OH). In myo-inositol, two of the hydroxyls, neither adjacent nor opposite, lie above the respective hydrogens relative to the mean plane of the ring.\nThe compound is a carbohydrate, specifically a sugar alcohol (as distinct from simple sugars like glucose) with half the sweetness of sucrose (table sugar). It is one of the most ancient components of living beings with multiple functions in eukaryotes, including structural lipids and secondary messengers. A human kidney makes about two grams per day from glucose, but other tissues synthesize it too. The highest concentration is in the brain, where it plays an important role in making other neurotransmitters and some steroid hormones bind to their receptors. In other tissues, it mediates cell signal transduction in response to a variety of hormones, neurotransmitters, and growth factors and participates in osmoregulation. In most mammalian cells the concentrations of myo-inositol are 5 to 500 times greater inside cells than outside them.\nA 2023 meta-analysis found that inositol is a safe and effective treatment in the management of polycystic ovary syndrome (PCOS). However, there is only evidence of very low quality for its efficacy in increasing fertility for IVF in women with PCOS.\nThe other naturally occurring stereoisomers of cyclohexane-1,2,3,4,5,6-hexol are scyllo-, muco-, D-chiro-, L-chiro-, and neo-inositol, although they occur in minimal quantities compared to myo-inositol. The other possible isomers are allo-, epi-, and cis-inositol.\n\n"}
Compound: PD036810
SMILES: O=C1C(C2C(C(=O)CC2)(C)CC1)CCc3c(O)c(O)ccc3C
InChIKey: YUHVBHDSVLKFNI-UHFFFAOYSA-N
Synonyms: PD036810
Theoretical properties:
molecular_formula: C19H24O4
molecular_weight: 316.4 g/mol
exact_mass: 316.16745924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4.
Compound: Pulchellidin
SMILES: [o+]1c(c(O)cc2c1cc(O)cc2OC)-c3cc(O)c(O)c(c3)O
InChIKey: SVUQABVHSHQZHD-UHFFFAOYSA-O
Synonyms: Pulchellidin, 19077-86-2, RefChem:177190, Pulchellidin chloride, 5-(3,7-dihydroxy-5-methoxychromenylium-2-yl)benzene-1,2,3-triol, SCHEMBL12194290, SCHEMBL29435838, Q7259273
Theoretical properties:
molecular_formula: C16H13O7+
molecular_weight: 317.27 g/mol
exact_mass: 317.06612775 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 111 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pulchellidin (Pl) is an O-methylated anthocyanidin. It is a blue-red plant pigment. It can be found in Plumbago pulchella.
Compound: AR-R17779
SMILES: O=C1O[C@@]2(C3CCN(C2)CC3)CN1
InChIKey: TYAGAVRSOFABFO-VIFPVBQESA-N
Synonyms: AR-R17779, C3VZ57BN3M, AR-R 17779, AR-R-17779, DTXSID60415499, RefChem:916086, DTXCID90366349, 178419-47-1, (5S)-spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one, UNII-C3VZ57BN3M, CHEMBL193016, spiro(1-azabicyclo(2.2.2)octane-3,5'-oxazolidin-2'-one), Spiro[1-azabicyclo[2.2.2]octane-3,5'-oxazolidin]-2'-one, (3S)-, AR-R17779 HCl, (3S)-Spiro[1-azabicyclo[2.2.2]octane-3,5'-oxazolidin]-2'-one, (3S)-SPIRO(1-AZABICYCLO(2.2.2)OCTANE-3,5'-OXAZOLIDIN)-2'-ONE, SPIRO(1-AZABICYCLO(2.2.2)OCTANE-3,5'-OXAZOLIDIN)-2'-ONE, (3S)-, TYAGAVRSOFABFO-VIFPVBQESA-N, Spiro[1-azabicyclo[2.2.2]octane-3,5-oxazolidin]-2-one, (3S)- (9CI), SCHEMBL676252, (-)-Spiro[1-azabicyclo(2.2.2)octane-3,5''-oxazolidin-2''-one], GLXC-03792, AR-R13489, BDBM50164613, AKOS015962649, (2S)-4-AZASPIRO[BICYCLO[2.2.2]OCTANE-2,2'-[1,4]OXAZOLIDIN]-5'-ONE, Q4653530, (S)-Spiro[1-azabicyclo[2.2.2]octan-3,5'-oxazolidin]-2'-one, (S)-1''-azaspiro[oxazolidine-5,8''-bicyclo[2.2.2]octan]-2-one, (S)-4-Azaspiro[bicyclo[2.2.2]octane-2,5'-oxazolidin]-2'-one, (2S)-Spiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxazolidin]-2'-one, (2S)-2''H-spiro[4-azabicyclo[2.2.2]octane-2,5''-[1,3]oxazolidin]-2''-one
Theoretical properties:
molecular_formula: C9H14N2O2
molecular_weight: 182.22 g/mol
exact_mass: 182.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 41.6 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: AR-R17779 is a drug that acts as a potent and selective full agonist for the α7 subtype of neural nicotinic acetylcholine receptors. It has nootropic effects in animal studies, but its effects do not substitute for those of nicotine. It has also been studied as a potential novel treatment for arthritis.
Compound: 161416-43-9
SMILES: O(c1cnccc1)C[C@H]2N(CCC2)C
InChIKey: MVLJPWPLDPHKST-JTQLQIEISA-N
Synonyms: 161416-43-9, A-84543, 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine, WSK2XM6RPF, A 84543, Pyridine, 3-(1-methyl-2-(S)-pyrrolidinylmethoxy)-, DTXSID00430767, 3-{[(2S)-1-METHYLPYRROLIDIN-2-YL]METHOXY}PYRIDINE, 3-(((2S)-1-methylpyrrolidin-2-yl)methoxy)pyridine, RefChem:914859, DTXCID60381600, 3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyridine, CHEMBL84149, Pyridine, 3-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]-, 3-(2-(pyrrolidinyl)methoxy)pyridine, UNII-WSK2XM6RPF, 3-(1-Methyl-2-(S)-pyrrolidinylmethoxy)pyridine, SCHEMBL676032, SCHEMBL29484629, MVLJPWPLDPHKST-JTQLQIEISA-N, GLXC-02125, BDBM50049756, 3-((1-methyl-2-(S)-pyrrolidinyl)methoxy)pyridine, 3-[[(2S)-1-Methyl-2-pyrrolidinyl]methoxy]pyridine, Pyridine, 3-[(1-methyl-2-pyrrolidinyl)methoxy]-, (S)-
Theoretical properties:
molecular_formula: C11H16N2O
molecular_weight: 192.26 g/mol
exact_mass: 192.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 25.4 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: A-84543 is a drug developed by Abbott, which acts as an agonist at neural nicotinic acetylcholine receptors with high selectivity for the α4β2 subtype. It is widely used in scientific research into the structure and function of this receptor subtype and has been the lead compound for the development of a large family of related derivatives.
Compound: SUNIFIRAM
SMILES: O=C(N1CCN(C(=O)CC)CC1)c2ccccc2
InChIKey: DGOWDUFJCINDGI-UHFFFAOYSA-N
Synonyms: SUNIFIRAM, 314728-85-3, DM-235, Piperazine, 1-benzoyl-4-(1-oxopropyl)-, 1-Propanone, 1-(4-benzoyl-1-piperazinyl)-, 66924E735K, DTXSID10400996, DM235, 1-(4-benzoyl-1-piperazinyl)-1-Propanone, RefChem:907342, DTXCID90351851, 1-(4-benzoylpiperazin-1-yl)propan-1-one, DM 235, MFCD04112755, Sunifiram  DM235, DM235 cpd, Lopac-D-5689, Sunifiram (Standard), Sunifiram/DM-235, DM 235, solid, Lopac0_000340, MLS002153160, SCHEMBL195641, CHEMBL309176, orb1299673, SCHEMBL6814203, GLXC-07057, HMS2235F24, HMS3261C21, HMS3369F12, UNII-66924E735K, Tox21_500340, HY-17550R, AKOS008915318, CCG-204435, EBC-287059, HS-0093, LP00340, SDCCGSBI-0050328.P002, NCGC00015350-01, NCGC00015350-02, NCGC00015350-03, NCGC00015350-04, NCGC00015350-07, NCGC00093779-01, NCGC00093779-02, NCGC00261025-01, AC-31951, DA-17321, FS138079, HY-17550, SMR001230654, EU-0100340, NS00067984, VU0474076-1, A51174, D 5689, SR-01000075821, Q6590525, SR-01000075821-1, Z26979704, 1-Propanone, 1-(4-benzoyl-1-piperazinyl)-; Piperazine, 1-benzoyl-4-(1-oxopropyl)- (9CI); DM 235; Sunifiram, DM 235, Sunifiram,1-Propanone, 1-(4-benzoyl-1-piperazinyl)-, Piperazine, 1-benzoyl-4-(1-oxopropyl)- (9CI)
Theoretical properties:
molecular_formula: C14H18N2O2
molecular_weight: 246.30 g/mol
exact_mass: 246.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 40.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SUNIFIRAM is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sunifiram (developmental code name DM-235) is an experimental drug which has antiamnesic effects in animal studies and with significantly higher potency than piracetam. Sunifiram is a molecular simplification of unifiram (DM-232). Another analogue is sapunifiram (MN-19). As of 2016, sunifiram had not been subjected to toxicology testing, nor to any human clinical trials, and is not approved for use anywhere in the world.