JAZL/ChemGist-CHON huggingface dataset:
Compound: Robinetinidol
SMILES: O1c2c(ccc(c2)O)C[C@@H]([C@H]1c3cc(O)c(O)c(c3)O)O
InChIKey: GMPPKSLKMRADRM-SWLSCSKDSA-N
Synonyms: Robinetinidol, SV6RV56M8K, 528-56-3, CHEBI:68327, 5-((2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol, 5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol, RefChem:179723, (-)-Robinetinidol, (+)-Epirobidanol, UNII-SV6RV56M8K, 3,3,4,5,7-Flavanpentol, (-)-, 1,2,3-Benzenetriol, 5-((2R,3S)-3,4-dihydro-3,7-dihydroxy-2H-1-benzopyran-2-yl)-, 1,2,3-Benzenetriol, 5-(3,4-dihydro-3,7-dihydroxy-2H-1-benzopyran-2-yl)-, (2R-trans)-, 5-((2R,3S)-3,4-Dihydro-3,7-dihydroxy-2H-1-benzopyran-2-yl)-1,2,3-benzenetriol, SCHEMBL15889177, LMPK12020017, Q7352935, 5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2-chromen-2-yl]benzene-1,2,3-triol
Theoretical properties:
molecular_formula: C15H14O6
molecular_weight: 290.27 g/mol
exact_mass: 290.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Robinetinidol is a pentahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3', 4' and 5'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase and lipase. It has a role as an EC 3.2.1.1 (alpha-amylase) inhibitor and a plant metabolite. It derives from a hydride of a (2S)-flavan.
chebi: A pentahydroxyflavan that is (2<i>S</i>)-flavan substituted by hydroxy groups at positions 3, 7, 3', 4' and 5'. Isolated from <em>Acacia mearnsii</em>, it exhibits inhibitory activity against α-amylase and lipase.
wikipedia: Prorobinetidins are a type of condensed tannins formed from robinetinidol. They form robinetinidin when depolymerized under oxidative conditions.
Mimosa and quebracho tannins are, according to a comparative 13C NMR study of polyflavonoids, found to be predominantly profisetinidin/prorobinetidin-type tannins.
Stryphnodendron adstringens ( the barbatimão), a species of legume found in Brazil, produces prorobinetinidins in its stem bark. These are robinetinidol-(4β → 8)-epigallocatechin, robinetinidol-(4α → 8)-epigallocatechin, robinetinidol-(4β → 8)-epigallocatechin 3-O-gallate, robinetinidol-(4α → 8)-epigallocatechin 3-O-gallate, robinetinidol-(4α → 6)-gallocatechin and robinetinidol-(4α → 6)-epigallocatechin, in addition to the tentatively characterized, robinetinidol [4β → 6(8)]-gallocatechin and robinetinidol-(4α → 8)-gallocatechin.
Compound: Mexenone
SMILES: O=C(c1c(O)cc(OC)cc1)c2ccc(C)cc2
InChIKey: MJVGBKJNTFCUJM-UHFFFAOYSA-N
Synonyms: Mexenone, 1641-17-4, 2-Hydroxy-4-methoxy-4'-methylbenzophenone, Uvistat, Mesenone, Mexenona, MEXENEONE, Mexenonum, Uvistat L, ET1UGF4A0B, NSC-760432, DTXSID8046242, DTXCID6026242, RefChem:158432, 216-688-2, Benzophenone-10, (2-Hydroxy-4-methoxyphenyl)(4-methylphenyl)methanone, (2-hydroxy-4-methoxyphenyl)(p-tolyl)methanone, Methanone, (2-hydroxy-4-methoxyphenyl)(4-methylphenyl)-, (2-hydroxy-4-methoxyphenyl)-(4-methylphenyl)methanone, Benzophenone 10, 5-methoxy-2-(4-methylbenzoyl)phenol, MFCD00017172, NCGC00160579-01, Mesenone [DCIT], SMR001826585, CAS-1641-17-4, 2-hydroxy-4-methoxyphenyl 4-methylphenyl ketone, Mexenone [INN:BAN], Mexenonum [INN-Latin], Mexenona [INN-Spanish], UNII-ET1UGF4A0B, EINECS 216-688-2, Mexenone (Standard), MEXENONE [INN], MEXENONE [MI], MEXENONE [MART.], MEXENONE [WHO-DD], SCHEMBL39448, MLS004774060, MLS006011615, orb1311018, orb3025316, CHEMBL1898387, SCHEMBL29365598, HSDB 8475, HY-B1023R, MSK3450, CHEBI:134985, HMS3264C15, HMS5085G13, Pharmakon1600-01506199, ALBB-025889, HY-B1023, Tox21_111913, Tox21_200930, BBL027831, MSK3450-100A, NSC760432, s5692, SBB057984, STL236751, AKOS015955442, MSK3450-1000A, CCG-214045, CS-4539, FH71545, NSC 760432, NCGC00160579-02, NCGC00258484-01, VS-08598, 2-hydroxy-4-methoxy 4'-methylbenzophenone, NS00013402, ST45029059, F72576, (2-hydroxy-4-methoxy-phenyl)-(p-tolyl)methanone, AB01563254_01, SR-01000940330, SR-01000940330-2, BRD-K18613660-001-01-4, BRD-K18613660-001-05-5, Q18344257, 2-Hydroxy-4-methoxy-4'-methylbenzophenone Solution in Acetonitrile, 1000ug/mL, 2-Hydroxy-4-methoxy-4'-methylbenzophenone Solution in Acetonitrile, 100ug/mL
Theoretical properties:
molecular_formula: C15H14O3
molecular_weight: 242.27 g/mol
exact_mass: 242.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Solid
color: Solid
melting_point: 98 °C (208 °F)
Descriptions:
pubchem: Mexenone is a member of benzophenones.
chembl: MEXENONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mexenone (Uvistat, benzophenone-10) is a benzophenone-derived sunscreening agent.
Compound: 3,3',4',7-Tetrahydroxyflavan
SMILES: O1c2c(ccc(c2)O)CC(C1c3cc(O)c(O)cc3)O
InChIKey: VFZYLYJWCROVLO-UHFFFAOYSA-N
Synonyms: 3,3',4',7-Tetrahydroxyflavan, SCHEMBL6655291, CHEMBL1367159, SCHEMBL29883717, SCHEMBL29929317, 2H-1-Benzopyran-3,7-diol,2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R,3S)-, CHEBI:174601, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol, 3',4',7-Trihydroxy-3-flavanol, NCGC00095959-01, 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol, 9CI, (-)-FISETINIDOL;(2R)-2|A-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3|A,7-diol;3,4-Dihydro-2|A-(3,4-dihydroxyphenyl)-2H-1-benzopyran-3|A,7-diol
Theoretical properties:
molecular_formula: C15H14O5
molecular_weight: 274.27 g/mol
exact_mass: 274.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,3',4',7-Tetrahydroxyflavan is a hydroxyflavan.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Fustin, sometimes called "dihydrofisetin", is a flavanonol, a type of flavonoid. It can be found in young fustic (Cotinus coggygria) and in the lacquer tree (Toxicodendron vernicifluum).
Fustin shows protective effects on 6-hydroxydopamine-induced neuronal cell death.
Unlike fisetin, fustin has no double bond in the C-ring. This makes fustin a flavan, with two stereocenters and four stereoisomers.
Compound: SUCCINALDEHYDE
SMILES: O=CCCC=O
InChIKey: PCSMJKASWLYICJ-UHFFFAOYSA-N
Synonyms: SUCCINALDEHYDE, Butanedial, 638-37-9, Succindialdehyde, Succinic aldehyde, Succinic dialdehyde, 1,4-butane dialdehyde, NSC-11057, DTXSID3021514, RefChem:186326, DTXCID001514, 211-333-8, 0503177591, 1,4-Butanedione, 1,4-Butanedial, NDGA derivative, NSC 11057, .beta.-Formylpropionaldehyde, beta-Formylpropionaldehyde, diacetal, EINECS 211-333-8, Succinaldehyde(40wt%), SCHEMBL20637, SCHEMBL35238, SCHEMBL60849, Succinaldehyde, 40% in water, SCHEMBL1706302, SCHEMBL5918577, CHEBI:80762, NSC11057, SUCCINALDEHYDE (40% IN H2O), UNII-0503177591, DB-008691, NS00006323, EN300-85898, E75948, F547833, Q4864618
Theoretical properties:
molecular_formula: C4H6O2
molecular_weight: 86.09 g/mol
exact_mass: 86.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 6
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Succinic aldehyde is an aldehyde.
wikipedia: Succinaldehyde or Butanedial is an organic compound with the formula (C2H4)(CHO)2. It is a colorless viscous liquid. Typical of some other saturated dialdehydes, succinaldehyde is handled as the hydrates or methanol-derived acetal.  It is a precursor to tropinone.  Succinaldehyde can be used as a crosslinking agent for proteins, but it is less widely used than the related dialdehyde glutaraldehyde.
Compound: Flavan
SMILES: O1c2c(cccc2)CCC1c3ccccc3
InChIKey: QOLIPNRNLBQTAU-UHFFFAOYSA-N
Synonyms: Flavan, 2-Phenylchroman, 494-12-2, 2-phenyl-3,4-dihydro-2H-chromene, 3,4-Dihydro-2-phenyl-2H-1-benzopyran, CHEBI:38691, RefChem:1085386, CHEBI:72010, 207-786-6, Flavanol, 2-Phenylchromane, 2H-1-Benzopyran, 3,4-dihydro-2-phenyl-, EINECS 207-786-6, FLAVANE, 2-Phenyl-3,4-dihydro-2H-1-benzopyran, SCHEMBL123287, SCHEMBL577491, CHEMBL444299, SCHEMBL3149704, SCHEMBL4542533, SCHEMBL5884655, 2,3-Dihydro-2-phenylbenzopyran, SCHEMBL29478071, DTXSID50870558, FF65962, DA-25703, NS00042506, AO-079/15259082, Q389595
Theoretical properties:
molecular_formula: C15H14O
molecular_weight: 210.27 g/mol
exact_mass: 210.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Flavan is the simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2.
chebi: The simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2.
chembl: FLAVANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Flavan-3-ols (sometimes referred to as flavanols) are a subgroup of flavonoids. They are derivatives of flavans that possess a 2-phenyl-3,4-dihydro-2H-chromen-3-ol skeleton. Flavan-3-ols are structurally diverse and include a range of compounds, such as catechin, epicatechin gallate, epigallocatechin, epigallocatechin gallate, proanthocyanidins, theaflavins, thearubigins. They play a part in plant defense and are present in the majority of plants.
Compound: 3-ethynyl-5-(1-methyl-2-pyrrolidinyl)pyridine
SMILES: n1cc(C#C)cc(c1)C2N(CCC2)C
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Synonyms: 3-ethynyl-5-(1-methyl-2-pyrrolidinyl)pyridine, 3-ethynyl-5-(1-methylpyrrolidin-2-yl)pyridine, 179120-51-5, CHEMBL111580, 5-Ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine, PYRIDINE,3-ETHYNYL-5-[(2S)-1-METHYL-2-PYRROLIDINYL]-, SCHEMBL1155706, BDBM86544, CHEBI:125396, NUPUDYKEEJNZRG-UHFFFAOYSA-N, (S)-SIB-1765F FUMARATE, NSC_6442277, CAS_192231-16-6, 3-ethynyl-5-(1-methylpyrrolidin-2-yl)-pyridine, BRD-A40807648-001-01-3, Q27215916
Theoretical properties:
molecular_formula: C12H14N2
molecular_weight: 186.25 g/mol
exact_mass: 186.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 16.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-ethynyl-5-(1-methyl-2-pyrrolidinyl)pyridine is a member of pyridines and a member of pyrrolidines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Altinicline (SIB-1508Y, SIB-1765F) is a drug which acts as an agonist at neural nicotinic acetylcholine receptors with high selectivity for the α4β2 subtype. It stimulates release of dopamine and acetylcholine in the brain in both rodent and primate models, and progressed as far as Phase II clinical trials for Parkinson's disease, where "no antiparkinsonian or cognitive-enhancing effects were demonstrated", although its current status is unclear.
Compound: PHA-543613
SMILES: O=C(N[C@@H]1C2CCN(C1)CC2)c3ncc4occc4c3
InChIKey: IPKZCLGGYKRDES-ZDUSSCGKSA-N
Synonyms: PHA-543613, 478149-53-0, PHA-543,613, N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]furo[2,3-c]pyridine-5-carboxamide, (R)-N-(Quinuclidin-3-yl)furo(2,3-C)pyridine-5-carboxamide, R36R9KVD6Y, J3.179.420J, N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-carboxamide, DTXSID6047284, PHA-00543613, DTXCID4027284, n-(3r)-1-azabicyclo[2.2.2]oct-3-ylfuro[2,3-c]pyridine-5-carboxamide, Furo(2,3-C)pyridine-5-carboxamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-, N-((3R)-1-Azabicyclo(2.2.2)oct-3-yl)furo(2,3-C)pyridine-5-carboxamide, (R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carboxamide, N-((3R)-1-azabicyclo(2.2.2)octan-3-yl)furo(2,3-c)pyridine-5-carboxamide, N-(3R)-1-Azabicyclo(2.2.2)oct-3-ylfuro(2,3-c)pyridine-5-carboxamide, RefChem:860497, 663-690-8, CHEMBL214268, PHA543613, PHA 543613, UNII-R36R9KVD6Y, GTPL3998, orb1704236, SCHEMBL2596554, CHEBI:167763, IPKZCLGGYKRDES-ZDUSSCGKSA-N, EX-A7286, Tox21_300448, BDBM50190786, n-(1-azabicyclo(2.2.2)oct-3-yl)furo(2,3-c)pyridine-5-carboxamide, AKOS005146334, EBC-224058, NCGC00248050-01, NCGC00254368-01, DA-66649, MS-23841, HY-105670, CAS-478149-53-0, CS-0026424, F82142, PHA-543613, >=98% (HPLC), N-(1-Azabicyclo[2.2.2]oct-3(R)-yl)furo[2,3-c]pyridine-5-carboxamide, N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]uro[2,3-c]pyridine-5-carboxamide
Theoretical properties:
molecular_formula: C15H17N3O2
molecular_weight: 271.31 g/mol
exact_mass: 271.132076794 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 58.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pha-543613 is a phosphoramide and an organothiophosphorus compound.
chembl: PHA-543613 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: PHA-543,613 is a drug that acts as a potent and selective agonist for the α7 subtype of neural nicotinic acetylcholine receptors, with a high level of brain penetration and good oral bioavailability. It is under development as a possible treatment for cognitive deficits in schizophrenia. It reduces excitotoxicity and protects striatal dopaminergic neurons in rat models. It also potentiates cognitive enhancement from memantine, decreases dynorphin release and inhibits GSK-B3.
Compound: (3R)-1-(Pyridin-3-yl)pyrrolidin-3-amine
SMILES: n1cc(N2C[C@H](N)CC2)ccc1
InChIKey: LVGMMVAWLISWJD-MRVPVSSYSA-N
Synonyms: (3R)-1-(Pyridin-3-yl)pyrrolidin-3-amine, 309959-34-0, ABT-202, RJ89CX560B, 3-Pyrrolidinamine, 1-(3-pyridinyl)-, (3R)-, DTXSID501026038, RefChem:108567, DTXCID901510293, (3R)-1-pyridin-3-ylpyrrolidin-3-amine, (R)-1-(Pyridin-3-yl)pyrrolidin-3-amine, UNII-RJ89CX560B, starbld0001624, orb1698799, SCHEMBL1421476, CHEMBL5498530, EBC-57058, AKOS040750032, CS-0086871, EN300-7848325
Theoretical properties:
molecular_formula: C9H13N3
molecular_weight: 163.22 g/mol
exact_mass: 163.110947427 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 42.2 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: Substituted tryptamines, or simply tryptamines, also known as serotonin analogues (i.e., 5-hydroxytryptamine analogues), are organic compounds which may be thought of as being derived from tryptamine itself. The molecular structures of all tryptamines contain an indole ring system, joined to an amino (NH2) group via an ethyl (−CH2–CH2−) sidechain. In substituted tryptamines, the indole ring, sidechain, and/or amino group are modified by substituting another group for one of the hydrogen (H) atoms.
Well-known tryptamines include serotonin, an important neurotransmitter, and melatonin, a hormone involved in regulating the sleep-wake cycle. Tryptamine alkaloids are found in fungi, plants and animals; and sometimes used by humans for the neurological or psychotropic effects of the substance. Prominent examples of tryptamine alkaloids include psilocybin (from "psilocybin mushrooms") and DMT. In South America, dimethyltryptamine is obtained from numerous plant sources, like chacruna, and it is often used in ayahuasca brews. Many synthetic tryptamines have also been made, including the migraine drug sumatriptan, and psychedelic drugs. A 2022 study has found the variety of tryptamines present in wild mushrooms may affect the therapeutic impact.
The tryptamine structure, in particular its indole ring, may be part of the structure of some more complex compounds, for example cyclized tryptamines like LSD, ibogaine, harmaline, mitragynine and yohimbine. A thorough investigation of dozens of tryptamine compounds was published by Alexander Shulgin and Ann Shulgin in 1997 under the title TiHKAL (Tryptamines I Have Known and Loved).
SMILES: N#Cc1cncc(c1)N2[C@H]3[C@@H](CNC3)C2
InChIKey: GPXAWLDGWSBLKM-GXSJLCMTSA-N
Theoretical properties:
molecular_formula: C11H12N4
molecular_weight: 200.24 g/mol
exact_mass: 200.106196400 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 52 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: TC-2216
SMILES: n1cc(N2CC3(NCCC3)CC2)ccc1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Synonyms: TC-2216, 646055-67-6, J2T94PE2HD, 7-(3-Pyridyl)-1,7-diazaspiro(4.4)nonane, 7-(3-pyridinyl)-1,7-diazaspiro[4.4]nonane, 7-(3-Pyridinyl)-1,7-diazaspiro(4.4)nonane, 1,7-Diazaspiro(4.4)nonane, 7-(3-pyridinyl)-, 7-(3-Pyridyl)-1,7-diazaspiro[4.4]nonane, RefChem:187631, 7-(pyridin-3-yl)-1,7-diazaspiro[4.4]nonane, CHEMBL504652, UNII-J2T94PE2HD, orb1745175, SCHEMBL1499391, DTXSID00436446, NXIPMBQVNTWEEX-UHFFFAOYSA-N, BDBM50257941, EBC-47145, TS-09546, CS-1151395, 7-(3-pyridinyl)-1,7-diazaspiro[4,4]nonane, EN300-256101, Q7669588
Theoretical properties:
molecular_formula: C12H17N3
molecular_weight: 203.28 g/mol
exact_mass: 203.142247555 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 28.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TC-2216 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: TC-2216 is a drug developed by Targacept which acts as a partial agonist at neural nicotinic acetylcholine receptors and was researched for the treatment of anxiety and depression. It was unsuccessful as a therapeutic but is still used in pharmacological research as an alpha4beta2-selective antagonist.
Compound: 700834-58-8
SMILES: n1cc(ccc1)C2N3CCC(CC2)CC3
InChIKey: WIEWCOLOPGXZDJ-UHFFFAOYSA-N
Synonyms: 700834-58-8, TC-1698, NF9LS47A5E, DTXSID40435998, TC1698, 2-(3-pyridinyl)-1-azabicyclo[3.2.2]nonane, 2-(3-Pyridinyl)-1-azabicyclo(3.2.2)nonane, RefChem:909243, DTXCID30838934, 2-(PYRIDIN-3-YL)-1-AZABICYCLO[3.2.2]NONANE, 2-pyridin-3-yl-1-azabicyclo[3.2.2]nonane, CHEMBL2151442, 2-(3-PYRIDINYL)-1-AZABICYCLO[3.2.2]NONANE DIHYDROCHLORIDE, TC 1698, 2-(Pyridin-3-yl)-1-azabicyclo[3.2.2]nonane dihydrochloride, SCHEMBL372800, orb1704008, SCHEMBL29733346, BDBM50393250, AKOS040745385, HY-107668A, DA-58346, CS-0149151, 1-Azabicyclo(3.2.2)nonane, 2-(3-pyridinyl)-, Q7669593
Theoretical properties:
molecular_formula: C13H18N2
molecular_weight: 202.30 g/mol
exact_mass: 202.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 16.1 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: TC-1698 is a drug developed by Targacept which acts as a partial agonist for the α7 subtype of neural nicotinic acetylcholine receptors. It has neuroprotective effects in animal studies, and has been used as a lead compound to find further potent derivatives.
Compound: CAR-301,060
SMILES: O=C(O[C@@H]1C2CCN([C@@H]1C)CC2)C(O)(c3ccccc3)C4CCCC4
InChIKey: ICYFZPARHUFDKQ-GAKLZJQJSA-N
Synonyms: CAR-301,060, NIOSH/OO7353300, DTXSID101028832, OO73533000, Q5008782, cis-2-Methyl-3-quinuclidinyl cyclopentylphenylglycolate, Mandelic acid, alpha-cyclopentyl-, 2-methyl-3-quinuclidinyl ester, (Z)-, (2R,3R)-2-Methyl-1-azabicyclo[2.2.2]oct-3-yl cyclopentyl(hydroxy)phenylacetate
Theoretical properties:
molecular_formula: C21H29NO3
molecular_weight: 343.5 g/mol
exact_mass: 343.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: CAR-301,060 (also known as cis-2-Methyl-3-quinuclidinylphenylcyclopentylglycolate or just by its code number 301060) is a potent and long lasting anticholinergic deliriant drug, related to the chemical warfare agent 3-Quinuclidinyl benzilate (QNB). It was developed under contract to Edgewood Arsenal, Fort Detrick,Maryland  during the 1960s as part of the US military chemical weapons program, during research to improve upon the properties of earlier agents such as QNB.
CAR-301,060 was found to be slightly less potent than QNB, and with around the same duration of action, but with a very high central to peripheral effects ratio.
Compound: 1,3-diphenylpropan-1-one
SMILES: O=C(c1ccccc1)CCc2ccccc2
InChIKey: QGGZBXOADPVUPN-UHFFFAOYSA-N
Synonyms: 1,3-diphenylpropan-1-one, Dihydrochalcone, 1083-30-3, 3-Phenylpropiophenone, beta-Phenylpropiophenone, Hydrochalcone, Hydrocinnamophenone, 1,3-Diphenyl-1-oxopropane, 1-Propanone, 1,3-diphenyl-, H5W525SX7Q, CHEBI:71231, NSC-12245, DTXSID7061481, RefChem:133754, DTXCID7033109, 621-467-2, 1,3-Diphenyl-1-propanone, Benzylacetophenone, Phenethyl phenyl ketone, Phenyl phenethyl ketone, 2-Phenethyl phenyl ketone, .omega.-Benzyl acetophenone, 1,3-Diphenyl-3-propanone, MFCD00039563, BENZYL ACETOPHENONE, Propiophenone, 3-phenyl-, .beta.-Phenylpropiophenone, omega-Benzyl acetophenone, 1,3-diphenyl-propan-1-one, NSC 12245, CHEMBL490512, NSC12245, 3-?Phenylpropiophenone, UNII-H5W525SX7Q, Benzylacetophenon, w-Benzylacetophenone, ?-Phenylpropiophenone, |A-Phenylpropiophenone, 3-Phenyl propiophenone, 3-Phenyl-Propiophenone, Dapoxetine Impurity 34, beta-phenyl propiophenone, AI3-22096, 1-Benzoyl-2-phenylethane, 1-Propanone,3-diphenyl-, ChemDiv2_000107, 1,3 diphenylpropan-1-one, SCHEMBL30572, 1, 3-Diphenyl-3-propanone, 1-Propanone,1,3-diphenyl-, orb3029591, SCHEMBL3241469, SCHEMBL3244713, SCHEMBL8005158, SCHEMBL8197337, SCHEMBL15524969, PDK0018, HMS1369E19, AC9766, BDBM50479153, laquo Omegaraquo -benzyl acetophenone, LMPK12120464, AKOS001586597, EBC-612386, GS-3688, SY045967, DB-040822, HY-114508, CS-0063340, D5479, EU-0066881, ST50408031, EN300-102554, F205565, SR-01000390066, Q2357209, SR-01000390066-1, Z385416922
Theoretical properties:
molecular_formula: C15H14O
molecular_weight: 210.27 g/mol
exact_mass: 210.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 72 - 73 °C
Descriptions:
pubchem: Dihydrochalcone is a member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group. It has a role as a plant metabolite.
chebi: A member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydrochalcone (DHC) is the organic compound with the formula C6H5C(O)(CH2)2C6H5.  It is the reduced derivative of chalcone (C6H5C(O)(CH)2C6H5). It is a white solid that is soluble in many organic solvents. Dihydrochalcone per se is often minor significance, but some derivatives occur in nature and have attracted attention as drugs.
The formation of dihydrochalcones removes the conjugation between the two ring systems (via the ketone) when the double bond is abolished. This causes the visible color of the chalcones to disappear in their dihydrochalcone derivatives.