JAZL/ChemGist-CHON huggingface dataset:
Compound: 2-Oxopentanoic acid
SMILES: O=C(O)C(=O)CCC
InChIKey: KDVFRMMRZOCFLS-UHFFFAOYSA-N
Synonyms: 2-Oxopentanoic acid, 2-Oxovaleric acid, 1821-02-9, 2-Ketopentanoic acid, 01I0OE93A7, CHEBI:33033, RefChem:910188, 217-340-2, Pentanoic acid, 2-oxo-, alpha-Ketovaleric acid, 2-Ketovaleric Acid, 2-keto valeric acid, 2-Oxo-n-valeric acid, 2-oxo-pentanoic acid, 2-Oxovalerate, 2-Keto-n-valeric acid, alpha-Oxopentanoic acid, MFCD00066435, .alpha.-Keto-n-valeric acid, DTXSID3021647, 2-ketopentanoate, a-Ketovaleric acid, Pentanoic acid, oxo-, alpha-Oxovaleric acid, alpha-Keto-n-valeric acid, a-Oxopentanoate, UNII-01I0OE93A7, a-Oxovaleric acid, 2-oxo-Pentanoate, alpha-Oxopentanoate, 69O, a-Oxopentanoic acid, EINECS 217-340-2, a-keto-Valeric acid, 2-oxo-Valeric acid, a-Oxo-n-valeric acid, 2-Oxopentanoic acid #, alpha-keto-Valeric acid, Valeric acid, 2-oxo-, alpha-Oxo-n-valeric acid, 2-OXOPENTANOICACID, SCHEMBL24359, DTXCID301647, orb1708098, SCHEMBL2474632, SCHEMBL9225657, SCHEMBL9227109, CHEMBL1162544, SCHEMBL10371506, Tox21_200532, LMFA01060004, AKOS006222788, 2-Oxovaleric acid, >=98.0% (T), NCGC00248680-01, NCGC00258086-01, FO160205, LS-13052, PD102018, SY052445, CAS-1821-02-9, HY-113098, CS-0059565, K0015, NS00021778, C06255, T71973, Q4734905, 81A83193-25AB-43C8-AE12-CF7739DB0AE5, InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8
Theoretical properties:
molecular_formula: C5H8O3
molecular_weight: 116.11 g/mol
exact_mass: 116.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 6.5 °C
Descriptions:
pubchem: 2-oxopentanoic acid is an oxopentanoic acid carrying an oxo group at position 2. It has a role as a human metabolite. It is an oxopentanoic acid and a 2-oxo monocarboxylic acid. It is a conjugate acid of a 2-oxopentanoate.
chebi: An oxopentanoic acid carrying an oxo group 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: 3-Oxopentanoic acid, or beta-ketopentanoate, is a 5-carbon ketone body.  It is made from odd carbon fatty acids in the liver and rapidly enters the brain.
As opposed to 4-carbon ketone bodies, beta-ketopentanoate is anaplerotic, meaning it can refill the pool of TCA cycle intermediates. The triglyceride triheptanoin is used clinically to produce beta-ketopentanoate.
Compound: 3,4-Ethylidenedioxyamphetamine
SMILES: O1c2c(ccc(c2)CC(N)C)OC1C
InChIKey: SLXACJFRFCJPAH-UHFFFAOYSA-N
Synonyms: 3,4-Ethylidenedioxyamphetamine, 125299-84-5, T927DM865T, UNII-T927DM865T, 1-(2-Methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine, CHEMBL3250328, SCHEMBL27197710, SCHEMBL31545111, DTXSID401029691, Q4634072
Theoretical properties:
molecular_formula: C11H15NO2
molecular_weight: 193.24 g/mol
exact_mass: 193.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 44.5 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: 3,4-Ethylidenedioxyamphetamine (EIDA) is a substituted derivative of 3,4-methylenedioxyamphetamine (MDA), which was developed by David E. Nichols and coworkers, in the course of research to determine the bulk tolerance around the benzodioxole portion of the MDA molecule. EIDA was found to produce similar effects to MDA in animals but with less than half the potency, while the isopropylidenedioxy derivative (IPIDA, IDA) did not substitute for MDA and instead had sedative and convulsant effects. This shows limited bulk tolerance at this position and (as with 2C-G-5) makes it likely the activity of EIDA will reside primarily in one enantiomer, although only the racemic mix has been studied as yet.
Compound: Prazepine
SMILES: N1(c2c(cccc2)Cc3c(C1)cccc3)CCCN(C)C
InChIKey: UKCVXGBHVGMFCN-UHFFFAOYSA-N
Synonyms: Prazepine, Propazepine, Prazepine [INN], 73-07-4, NSC-172129, 72O4809PU1, NSC 172129, DTXSID00223272, 11H-Dibenz(b,e)azepine, 5,6-dihydro-N-(3-(dimethylamino)propyl)-, RefChem:868408, DTXCID00145763, 3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine, 3-(6,11-dihydro-5H-dibenzo[b,e]azepin-5-yl)-N,N-dimethylpropan-1-amine, Proazepine, Prazepina, UNII-72O4809PU1, Morphanthridine,6-dihydro-, SCHEMBL2109939, CHEMBL2105257, Imipramine Hydrochloride Impurity 11, NSC172129, 5H-Dibenz[b, 6,11-dihydro-N,N-dimethyl-, NS00125694, AE-641/01634056, Q27266086, 5,6-Dihydro-5-(3-dimethylamino-propyl)-11H-dibenz[b,e]azepin, N-[3-(6,11-dihydro-5H-dibenzo[b,e]azepin-5-yl)propyl]-N,N-dimethylamine
Theoretical properties:
molecular_formula: C19H24N2
molecular_weight: 280.4 g/mol
exact_mass: 280.193948774 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PRAZEPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Propazepine is a tricyclic antidepressant (TCA).  Propazepine is sometimes confused with imipramine, which has the central ring nitrogen in a different location. Prazepine is the International nonproprietary name of this compound.  Prazepine is also reported to be one of the many synonyms of imipramine. Propazepine can be synthesized chemically.  Propazepine appears to never have actually been used as a tricyclic antidepressant outside of initial medical tests; therefore, there is little information about it.
Compound: 3,3-DIETHYLPENTANE
SMILES: C(CC)(CC)(CC)CC
InChIKey: BGXXXYLRPIRDHJ-UHFFFAOYSA-N
Synonyms: 3,3-DIETHYLPENTANE, 1067-20-5, Pentane, 3,3-diethyl-, K2SWY952L9, NSC-74182, UNII-K2SWY952L9, DTXSID1073941, NSC 74182, RefChem:90787, DTXCID8033015, 622-538-0, BGXXXYLRPIRDHJ-UHFFFAOYSA-N, InChI=1/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H, Tetraethylmethane, NSC74182, Pentane,3-diethyl-, 3,3-diethyl pentane, 3,3-diethyl-pentane, SCHEMBL231770, SCHEMBL435551, SCHEMBL2768909, AKOS006274860, FD180783, DB-252049, Q5806920
Theoretical properties:
molecular_formula: C9H20
molecular_weight: 128.25 g/mol
exact_mass: 128.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetraethylmethane is a branched alkane with 9 carbon atoms.  It is a highly flammable and volatile liquid at room temperature. It is one of the isomers of nonane.
Compound: Perhydropyrene
SMILES: C12C3C4CCC1CCCC2CCC3CCC4
InChIKey: BYBPEZLZCGOWIS-UHFFFAOYSA-N
Synonyms: Perhydropyrene, Hexadecahydropyrene, Pyrene, hexadecahydro-, 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene, K5UZS47HQS, NSC-66453, DTXSID70873304, NSC 66453, 16291-77-3, RefChem:171710, DTXCID60820802, 219-429-1, BYBPEZLZCGOWIS-UHFFFAOYSA-N, 2435-85-0, MFCD00021664, tetracyclo[6.6.2.0<4,16>.0<11,15>]hexadecane, NSC66453, EINECS 219-429-1, UNII-K5UZS47HQS, Hexadecahydropyrene, 95%, SCHEMBL261921, SCHEMBL4535297, SBB061699, AKOS024391077, SY056460, DB-243580, CS-0336252, H1576, NS00047645, ST51047688, T72144, Q2901351
Theoretical properties:
molecular_formula: C16H26
molecular_weight: 218.38 g/mol
exact_mass: 218.203450829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 16
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Perhydropyrene is a hydrocarbon similar to pyrene. Single bonds with hydrogen replace the double bonds in the benzene rings.
SMILES: O1c2c3c(cc(c2)O)[C@H](c4c(O)ccc(c4)/C=C/c5c6c(O[C@@H]([C@H]6c7cc(O)cc(c7)O)c8ccc(O)cc8)cc(c5)O)[C@@H](c9ccc(O)cc9)c%10c([C@@H]3[C@H]1c%11ccc(O)cc%11)cc(O)cc%10O
InChIKey: XAXVWWYPKOGXSY-DBHYGPPCSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: VITISIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: DTXSID20438083
SMILES: O=c1oc2c3c([OH+]C(=C(c3c1C=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)c5cc(OC)c(O)c(c5)OC)cc(c2)O
InChIKey: DYYPRYJWENTOEN-DMRYIZGCSA-O
Synonyms: DTXSID20438083, CHEBI:147424, 184362-09-2, Q6607141, 8-Hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-3-(oxidaniumylidenemethyl)-2-oxo-2H-pyrano[4,3,2-de][1]benzopyran-4-yl beta-D-glucopyranoside
Theoretical properties:
molecular_formula: C26H25O14+
molecular_weight: 561.5 g/mol
exact_mass: 561.12443047 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 7
heavy_atom_count: 40
topological_polar_surface_area: 195 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carboxypyranomalvidin 3-glucoside is an anthocyanin.
wikipedia: Vitisin A is a natural phenol found in red wines. It is a pyranoanthocyanin.
SMILES: O1c2c(c(cc(c2)O)/C=C/c3cc4c(O[C@H]([C@@H]4c5cc(O)c6[C@@H](c7cc(O)cc(c7)O)[C@@H](Oc6c5)c8ccc(O)cc8)c9ccc(O)cc9)cc3)[C@H]([C@@H]1c%10ccc(O)cc%10)c%11cc(O)cc(c%11)O
InChIKey: SPRFPODGXUUTIB-APEUUSFDSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Vitisin B (vitis vinifera)
SMILES: [o+]1c(c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)c3C=COc4c3c1cc(O)c4)-c5cc(OC)c(O)c(c5)OC
InChIKey: ZFFLAEFKTXRRFR-FHBCLOHASA-O
Synonyms: Vitisin B (vitis vinifera), 184362-10-5, C3JJ5TC7LJ, Malvidin-3-glucoside-4-vinyl, Pyrano[4,3,2-de]-1-benzopyrylium, 3-(beta-D-glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, 8-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1lambda4-pyrano(4,3,2-de)(1)benzopyran-1-ylium, 8-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-pyrano[4,3,2-de][1]benzopyran-1-ylium, Pyrano(4,3,2-de)-1-benzopyrylium, 3-(beta-D-glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, (+)-Vitisin B, UNII-C3JJ5TC7LJ, CHEBI:147426, DTXSID301311376, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-8-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)PYRANO(4,3,2-DE)-1-BENZOPYRYLIUM, 3-(beta-D-Glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)pyrano(4,3,2-de)-1-benzopyrylium, 8-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)pyrano[4,3,2-de]chromen-1-ium, 8-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)pyrano[4,3,2-de][1]benzopyran-1-ium-3-yl beta-D-glucopyranoside, PYRANO(4,3,2-DE)-1-BENZOPYRYLIUM, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-8-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-
Theoretical properties:
molecular_formula: C25H25O12+
molecular_weight: 517.5 g/mol
exact_mass: 517.13460123 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 6
heavy_atom_count: 37
topological_polar_surface_area: 158 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pyranomalvidin 3-glucoside is an anthocyanin.
wikipedia: Vitisin A is a natural phenol found in red wines. It is a pyranoanthocyanin.
SMILES: O1c2c(c(cc(c2)O)/C=C/c3cc4c(O[C@H]([C@H]4c5c6c(O[C@@H]([C@H]6c7cc(O)cc(c7)O)c8ccc(O)cc8)cc(c5)O)c9ccc(O)cc9)cc3)[C@@H]([C@H]1c%10ccc(O)cc%10)c%11cc(O)cc(c%11)O
InChIKey: WZKKRZSJTLGPHH-WHSOPTDBSA-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.
Compound: 2-Propylheptan-1-ol
SMILES: OCC(CCCCC)CCC
InChIKey: YLQLIQIAXYRMDL-UHFFFAOYSA-N
Synonyms: 2-Propylheptan-1-ol, 10042-59-8, 2-PROPYL-1-HEPTANOL, 2-Propylheptanol, 1-Heptanol, 2-propyl-, 2-Propylheptyl Alcohol, ROZ1V94YZK, EINECS 233-126-1, BRN 1361442, DTXSID9029302, AI3-25311, DTXCID309302, EC 233-126-1, 4-01-00-01827 (Beilstein Handbook Reference), RefChem:483263, 2-n-Propyl-1-Heptanol, MFCD00046768, UNII-ROZ1V94YZK, 2-propyl heptanol, 2-propyl-heptan-1-ol, 2-Propyl-1-heptanol #, SCHEMBL21366, SCHEMBL456230, SCHEMBL647731, CHEMBL3186950, Tox21_300903, SBB043960, AKOS000274315, AKOS016037548, FP27223, HY-W024975, NCGC00248205-01, NCGC00254807-01, AS-40646, DA-49457, SY058759, CAS-10042-59-8, CS-0061487, NS00001370, ST50179475, F449940, Q7250471
Theoretical properties:
molecular_formula: C10H22O
molecular_weight: 158.28 g/mol
exact_mass: 158.167065321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 11
topological_polar_surface_area: 20.2 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: 2-Propylheptanol (2PH) is a chemical compound with various industrial uses.  It is a colorless, waxy solid.
Compound: 3-Azidocoumarin
SMILES: O=c1oc2c(cccc2)cc1N=[N+]=[N-]
InChIKey: CYWSDGUZWKUALI-UHFFFAOYSA-N
Synonyms: 3-Azidocoumarin, 152711-55-2, RefChem:93032, 3-Azido-2H-1-benzopyran-2-one, 3-Azido-2H-chromen-2-one, TEF9P494MN, CHEMBL3914959, SCHEMBL13461694, SCHEMBL29577532, DTXSID50692873, CYWSDGUZWKUALI-UHFFFAOYSA-N, 2H-1-Benzopyran-2-one, 3-azido-, AKOS032950666, Q4634120
Theoretical properties:
molecular_formula: C9H5N3O2
molecular_weight: 187.15 g/mol
exact_mass: 187.038176411 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 40.7 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: 3-Azidocoumarin is an organic compound that is used in the area of bioconjugation. It is a derivative of coumarin, a natural product and precursor for the widely used Coumadin. Azidocoumarin has emerged as a widely applicable labeling agent in diverse biological systems. In particular, it participates in the aptly named click reaction with alkynes. Bioconjugation involves the labeling of certain cellular components and is applicable to fields such a proteomics and functional genomics with a detachable, fluorescent tag.
SMILES: c1(c(c(ccc1C)C)C)/C=C/C(=C\C=C\C(=C/C=C/C=C(/C=C/C=C(/C=C/c2c(c(ccc2C)C)C)\C)\C)\C)/C
InChIKey: ZCIHMQAPACOQHT-CXWNECQXSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: GSK-789,472
SMILES: O=C1N(c2ccccc2)CCN1CC3NCCCC3
InChIKey: MGPOBHIJMZQPIK-UHFFFAOYSA-N
Synonyms: GSK-789,472, DTXSID601029697, NCGC00370981-01, 1-Phenyl-3-(2-piperidinylmethyl)-2-imidazolidinone, Q5514568
Theoretical properties:
molecular_formula: C15H21N3O
molecular_weight: 259.35 g/mol
exact_mass: 259.168462302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 35.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dopamine receptor D2, also known as D2R, is a protein that, in humans, is encoded by the DRD2 gene. After work from Paul Greengard's lab had suggested that dopamine receptors were the site of action of antipsychotic drugs, several groups, including those of Solomon H. Snyder and Philip Seeman used a radiolabeled antipsychotic drug to identify what is now known as the dopamine D2 receptor. The dopamine D2 receptor is the main receptor for most antipsychotic drugs.  The structure of DRD2 in complex with the atypical antipsychotic risperidone has been determined.
Compound: CHEMBL2368218
SMILES: O=C(N)c1cc2c(C[C@H]3N(CC4CC4)CC[C@]2([C@H]3C)C)cc1
InChIKey: FAVQVALXVLMHLE-WILYLXEWSA-N
Synonyms: CHEMBL2368218, CHEMBL157302, SCHEMBL18878718, (6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocine-8-carboxylic acid amide, BDBM50097580
Theoretical properties:
molecular_formula: C19H26N2O
molecular_weight: 298.4 g/mol
exact_mass: 298.204513457 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 46.3 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: 1,2,7-Trimethylnaphthalene
SMILES: c12c(ccc(c1C)C)ccc(c2)C
InChIKey: FXPNJTQSNLVWST-UHFFFAOYSA-N
Synonyms: 1,2,7-Trimethylnaphthalene, Sapotalin, 486-34-0, NJ1Y9DH40C, NSC-405994, DTXSID90197559, RefChem:1052113, DTXCID00120050, 207-631-2, Naphthalene, 1,2,7-trimethyl-, UNII-NJ1Y9DH40C, EINECS 207-631-2, NSC405994, SAPOTALENE, Naphthalene,2,7-trimethyl-, 1,2,7-trimethyl-naphthalene, SCHEMBL9363753, SCHEMBL30518173, AKOS006279424, NSC 405994, NS00031811, Q3277949
Theoretical properties:
molecular_formula: C13H14
molecular_weight: 170.25 g/mol
exact_mass: 170.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 13
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Rhoeadine
SMILES: O1[C@H](OC)c2c(ccc3c2OCO3)[C@@H]4[C@H]1c5c(cc6OCOc6c5)CCN4C
InChIKey: XRBIHOLQAKITPP-SBHAEUEKSA-N
Synonyms: Rhoeadine, 2718-25-4, Rhoeadin, 9Q9C65WH3B, (1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene, DTXSID10181652, (1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo(12.11.0.02,10.04,8.015,23.018,22)pentacosa-2,4(8),9,15(23),16,18(22)-hexaene, RefChem:906198, DTXCID50104143, (5bR,13bR,15S)-5b,6,7,8,13b,15-Hexahydro-15-methoxy-6-methyl(1,3)dioxolo(4,5-h)-1,3-dioxolo(7,8)(2)benzopyrano(3,4-a)(3)benzazepine, Rheadine, (+)-Rhoeadine, (+)-Rheadine, BRN 0098745, UNII-9Q9C65WH3B, RHEADINE [MI], 8-beta-Methoxy-16-methyl-2,3:10,11-bis(methylenebis(oxy))rheadan, 4-27-00-06897 (Beilstein Handbook Reference), SCHEMBL673349, CHEBI:8836, orb1681779, SCHEMBL29738654, HY-N9123, MFCD00075892, AKOS040762281, Rheadan, 8-methoxy-16-methyl-2,3:10,11-bis(methylenebis(oxy))-, (8-beta)-, FR27723, CS-0158798, NS00094621, C09619, Q203455, (8b)-8-Methoxy-16-methyl- 2,3:10,11-bis[methylenebis(oxy)]rheadan, (1,3)DIOXOLO(4,5-H)-1,3-DIOXOLO(7,8)(2)BENZOPYRANO(3,4-A)(3)BENZAZEPINE, 5B,6,7,8,13B,15-HEXAHYDRO-15-METHOXY-6-METHYL-, (5BR,13BR,15S)-, (5bR,13bR,15S)-15-Methoxy-6-methyl-5b,6,7,8,13b,15-hexahydro-2H,11H-[1,3]dioxolo[7,8][2]benzopyrano[3,4-a][1,3]dioxolo[4,5-h][3]benzazepine, (5bR,13bR,15S)-5b,6,7,8,13b,15-Hexahydro-15-methoxy-6-methyl-[1,3]dioxolo[4,5-h]-1,3-dioxolo[7,8][2]benzopyrano[3,4-a][3]benzazepine
Theoretical properties:
molecular_formula: C21H21NO6
molecular_weight: 383.4 g/mol
exact_mass: 383.13688739 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 28
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rhoeadine is an alkaloid.
wikipedia: Rhoeadine (rheadine) is an alkaloid derived from the flowers of the corn poppy (Papaver rhoeas).  It has been studied for its potential use in the treatment of morphine dependence.
Compound: Quebecol
SMILES: O(c1c(O)ccc(c1)C(c2cc(OC)c(O)cc2)C(c3cc(OC)c(O)cc3)CO)C
InChIKey: YYZUHPNBYRRBOR-UHFFFAOYSA-N
Synonyms: Quebecol, 1360605-46-4, XE6U6NUC3D, UNII-XE6U6NUC3D, 2,3,3-Tri-(3-methoxy-4-hydroxyphenyl)-1-propanol, 4-Hydroxy-beta,gamma-bis(4-hydroxy-3-methoxyphenyl)-3-methoxybenzenepropanol, Benzenepropanol, 4-hydroxy-beta,gamma-bis(4-hydroxy-3-methoxyphenyl)-3-methoxy-, orb1691786, CHEMBL2426727, SCHEMBL10034104, SCHEMBL30644007, DTXSID301018794, HY-N10059, AKOS040756681, DA-67059, CS-0254736, Q3414858, 4,4',4''-(3-Hydroxypropane-1,1,2-triyl)tris(2-methoxyphenol), 4-HYDROXY-.BETA.,.GAMMA.-BIS(4-HYDROXY-3-METHOXYPHENYL)-3-METHOXYBENZENEPROPANOL, BENZENEPROPANOL, 4-HYDROXY-.BETA.,.GAMMA.-BIS(4-HYDROXY-3-METHOXYPHENYL)-3-METHOXY-
Theoretical properties:
molecular_formula: C24H26O7
molecular_weight: 426.5 g/mol
exact_mass: 426.16785316 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 31
topological_polar_surface_area: 109 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: Quebecol is a polyphenolic chemical compound that has been isolated from maple syrup. It has the chemical formula C24H26O7 and the systematic name 2,3,3-tri-(3-methoxy-4-hydroxyphenyl)-1-propanol. Analysis of maple sap before it is converted into syrup suggests that this compound is not naturally present in the sap but, instead, is formed during extraction or processing.
A total synthesis of the compound was reported in 2013.
The chemical compound is named after the Canadian province of Quebec which is the world’s largest producer of maple syrup.
Compound: 6-aminooctahydroindolizin-1-yl acetate
SMILES: O=C(OC1C2N(CC(N)CC2)CC1)C
InChIKey: YYIUHLPAZILPSG-UHFFFAOYSA-N
Synonyms: 6-aminooctahydroindolizin-1-yl acetate, 1- Acetoxy-6-aminoindolizidin, SCHEMBL10517048, YYIUHLPAZILPSG-UHFFFAOYSA-N, NS00127090, (6-amino-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl) acetate
Theoretical properties:
molecular_formula: C10H18N2O2
molecular_weight: 198.26 g/mol
exact_mass: 198.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 55.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An indolizidine alkaloid that is octahydroindolizine substituted by an amino group at position 6 and an acetyloxy group at position 1.
wikipedia: Slaframine is an bicyclic alkaloid mycotoxin that causes salivation (slobbers) in most animals. It is usually produced by the fungus Rhizoctonia leguminicola which is a common fungal pathogen of red clover (Trifolium pratense) that causes black patch disease in the plant. Slaframine has the molecular formula C10H18N2O2. Wet and humid weather are the favorable environmental condition for the growth of the fungus and production of slaframine. Legume hays contaminated with slaframine cause slobber syndrome and various animals are sensitive to its effects.
Compound: Divicine
SMILES: Oc1nc(nc(c1O)N)N
InChIKey: ZMWZGZSARWJATP-UHFFFAOYSA-N
Synonyms: Divicine, DTXSID50878736, 1I0JQQ440Q, RefChem:135262, DTXCID001016775, 2,6-Diamino-3,6-dihydro-4,5-pyrimidinedione, 2,5-Diamino-4,5-diketopyrimidine, 32267-39-3, 60337-65-7, 2,4-diamino-5,6-dihydroxypyrimidine, 2,6-diamino-5-hydroxypyrimidin-4(1H)-one, 4(1H)-Pyrimidinone, 2,6-diamino-5-hydroxy-, 2,6-diamino-4,5-pyrimidinediol, DIVICINE [MI], 2,6-diamine-5-hydroxy-4(3H)-pyrimidinone, SCHEMBL169708, SCHEMBL3180702, SCHEMBL3180710, 2,6-diamino-4,5-dihydroxypyrimidine, AKOS006338553, 2,6-diamino-5-hydroxy-4(1h)-pyrimidinone, DS-016684, NS00094739, 6-Amino-2-imino-1,2-dihydropyrimidine-4,5-diol, Q5283993, 4,5-PYRIMIDINEDIONE, 2,6-DIAMINO-3,6-DIHYDRO-
Theoretical properties:
molecular_formula: C4H6N4O2
molecular_weight: 142.12 g/mol
exact_mass: 142.04907545 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Divicine (2,6-diamino-4,5-dihydroxypyrimidine) is an oxidant and a base with alkaloidal properties found in fava beans and Lathyrus sativus. It is an aglycone of vicine. A common derivative is the diacetate form (2,6-diamino-1,6-dihydro-4,5-pyrimidinedione).