JAZL/ChemGist-CHON huggingface dataset:
Compound: CHROMONE
SMILES: O=c1c2c(occ1)cccc2
InChIKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
Synonyms: CHROMONE, 4H-Chromen-4-one, 491-38-3, 4-Chromone, Chromen-4-one, Benzo-gamma-pyrone, 1,4-benzopyrone, DTXSID40197680, 20C556MJ76, CHEBI:72013, RefChem:125916, DTXCID00120171, 207-737-9, 4H-1-Benzopyran-4-one, 1-Benzopyran-4-one, 4H-Benzo(b)pyran-4-one, MFCD00024064, 4-oxo-4H-1-benzopyran, Benzopyrone, 4-chromenone, benzopyran-4-one, EINECS 207-737-9, BRN 0114087, Chromone-, Benz-g-pyrone, UNII-20C556MJ76, benzo-|A-pyrone, chromone, 12, Chromone, 99%, Benzo-.gamma.-pyrone, 4H-Chromen-4-one #, SCHEMBL37994, 5-17-10-00139 (Beilstein Handbook Reference), MLS002473394, CHEMBL13311, SCHEMBL207427, SCHEMBL466442, 4H-chromen-4-one [M+H]+, FC13, orb3029397, SCHEMBL1460498, SCHEMBL2873532, SCHEMBL3354660, SCHEMBL7085952, SCHEMBL12612291, SCHEMBL12612324, SCHEMBL29369932, BDBM24783, PDK0235, EBC-14268, MSK164076, SBB086467, STL570254, XH0839, AKOS000521772, CS-W005942, FC54286, GS-6824, SMR001397486, ST092368, SY020315, DB-051603, NS00031861, EN300-80154, H10070, AF-407/03086014, F319145, Q420156, Z1218937140, InChI=1/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6
Theoretical properties:
molecular_formula: C9H6O2
molecular_weight: 146.14 g/mol
exact_mass: 146.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 59 °C
Descriptions:
pubchem: Chromone is the simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4. It is a member of chromones and an enone.
chebi: The simplest member of the class of chromones that is 4<em>H</em>-chromene with an oxo group at position 4.
chembl: CHROMONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Chromone (or 1,4-benzopyrone) is a derivative of benzopyran with a substituted keto group on the pyran ring. It is an isomer of coumarin.
Derivatives of chromone are collectively known as chromones.  Most, though not all, chromones are also phenylpropanoids.
Compound: Neuro_000109
SMILES: O=C1C(O)(C=CC(OC(=O)C)C23C(=O)NC(C2C(C)C(C(C3C=CCC1C)O)=C)Cc4ccccc4)C
InChIKey: SDZRWUKZFQQKKV-UHFFFAOYSA-N
Synonyms: Neuro_000109, SCHEMBL31734099, DB-045817
Theoretical properties:
molecular_formula: C30H37NO6
molecular_weight: 507.6 g/mol
exact_mass: 507.26208790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 37
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1[C@](O)(C=C[C@@H](OC(=O)C)[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C([C@H]([C@@H]3C=CC[C@@H]1C)O)=C)Cc4ccccc4)C
InChIKey: SDZRWUKZFQQKKV-DIPXFXJQSA-N
Theoretical properties:
molecular_formula: C30H37NO6
molecular_weight: 507.6 g/mol
exact_mass: 507.26208790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 37
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: OC/C=C/c1ccccc1
InChIKey: OOCCDEMITAIZTP-QPJJXVBHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>E</i> (<i>trans</i>) stereoisomer of cinnamyl alcohol.
chembl: CINNAMIC ALCOHOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 3,4-DIMETHYLPHENOL
SMILES: Oc1cc(c(C)cc1)C
InChIKey: YCOXTKKNXUZSKD-UHFFFAOYSA-N
Synonyms: 3,4-DIMETHYLPHENOL, 95-65-8, 3,4-Xylenol, 4,5-Dimethylphenol, Phenol, 3,4-dimethyl-, 1,3,4-Xylenol, 1-Hydroxy-3,4-dimethylbenzene, 4-Hydroxy-1,2-dimethylbenzene, 3,4-DMP, Asym-O-Xylenol, FEMA No. 3596, 4-Hydroxy-o-xylene, 1,2-Dimethyl-4-hydroxybenzene, DTXSID4024062, AI3-01552, 4L479F5JU6, NSC-1549, DTXCID004062, CHEBI:39839, AS-O-XYLENOL, RefChem:486373, 202-439-5, 3,4-Dimethyl phenol, 3,4-dimethyl-phenol, NSC 1549, MFCD00002304, CAS-95-65-8, 2MP, CCRIS 723, HSDB 5294, EINECS 202-439-5, BRN 1099267, UNII-4L479F5JU6, 1,4-Xylenol, 3, 4-Xylenol, 3,4--Xylenol, 1,2,4-Xylenol, 3,4-Xylenol, 8CI, Metacresol EP Impurity L, 3,4-Dimethylphenol (1), EC 202-439-5, 3,4-Dimethylphenol, 98%, 4-06-00-03099 (Beilstein Handbook Reference), SCHEMBL125704, SCHEMBL294977, WLN: QR C1 D1, 3,4-XYLENOL [FHFI], CHEMBL192008, SCHEMBL3598860, SCHEMBL8644156, SCHEMBL28207170, SCHEMBL28347227, SCHEMBL29405862, 1-Hydroxy-3, 4-dimethylbenzene, FEMA 3596, NSC1549, BDBM238309, XYLENOL 3,4-DIMETHYLPHENOL, 3,4-DIMETHYLPHENOL [HSDB], 3,4-Xylenol, >=98%, FG, STR06236, Tox21_201523, Tox21_300185, EBC-47398, SBB060427, STL570694, AKOS000119349, DB04052, MSK001736-100M, MSK001736-1000M, NCGC00091845-01, NCGC00091845-02, NCGC00091845-03, NCGC00253983-01, NCGC00259073-01, XYLENOL 3,4-DIMETHYLPHENOL [MI], AC-10834, PD006522, DB-003356, METACRESOL IMPURITY L [EP IMPURITY], D0777, NS00003137, ST51046607, EN300-20195, 3,4-Dimethylphenol 100 microg/mL in Methanol, E78877, F094083, 3,4-Dimethylphenol Solution in Methanol, 100ug/mL, Q4634081, 3,4-Dimethylphenol Solution in Methanol, 1000ug/mL, 3,4-Dimethylphenol, PESTANAL(R), analytical standard, F0001-2276, Z104477218, InChI=1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H
Theoretical properties:
molecular_formula: C8H10O
molecular_weight: 122.16 g/mol
exact_mass: 122.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Needles from water
color: Needles from water
boiling_point: 437 °F at 760 mmHg (NTP, 1992)
melting_point: 144.5 °F (NTP, 1992)
density: 0.983 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 151.2 °F ; 5 mmHg at 200.8 °F; 10 mmHg at 225.9 °F (NTP, 1992)
Descriptions:
pubchem: 3,4-xylenol is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene.
chebi: A member of the class of  phenols that is phenol substituted by methyl groups at positions 3 and 4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,4-Xylenol is a chemical compound which is one of the six isomers of xylenol.
Compound: CARTEOLOL
SMILES: O=C1Nc2c(c(OCC(O)CNC(C)(C)C)ccc2)CC1
InChIKey: LWAFSWPYPHEXKX-UHFFFAOYSA-N
Synonyms: CARTEOLOL, 51781-06-7, Carteololum, 8NF31401XG, 2(1H)-Quinolinone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-, CHEBI:3437, DTXSID3022746, 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one, carteololo, 5-(3-(tert-butylamino)-2-hydroxypropoxy)-3,4-dihydroquinolin-2-ol, 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2-ol, 5-(3-(tert-butylamino)-2-hydroxypropoxy)-1,2,3,4-tetrahydroquinolin-2-one, RefChem:58563, DTXCID202746, C07AA15, S01ED05, Carteololum [INN-Latin], 5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydroquinolin-2(1H)-one, 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one, Carteolol (INN), CHEMBL839, 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one, CARTEOLOL [INN], Carteolol [INN:BAN], UNII-8NF31401XG, CARTEOLOL [JAN], CARTEOLOL [MI], Prestwick0_000446, Prestwick1_000446, Prestwick2_000446, Prestwick3_000446, CARTEOLOL [VANDF], GlyTouCan:G15803QI, CARTEOLOL [WHO-DD], Oprea1_672850, SCHEMBL24810, BSPBio_000492, SPBio_002431, BPBio1_000542, GTPL7142, SCHEMBL23721779, SCHEMBL29908301, LWAFSWPYPHEXKX-UHFFFAOYSA-N, G15803QI, BDBM50040065, AKOS015918236, DB00521, 5-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)-3,4-dihydroquinolin-2(1H)-one, NCGC00179541-01, DA-51599, HY-17495, AB00514682, CS-0009237, NS00007545, C06874, D07624, AB00514682_06, EN300-18563029, L000777, Q546434, BRD-A42167015-003-03-7, BRD-A42167015-003-10-2, 5-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)-3,4-DIHYDROCARBOSTYRIL, 5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-2(1H)-quinolinone #, 5-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropyl]-3,4-dihydro-2(1H)-quinolinone
Theoretical properties:
molecular_formula: C16H24N2O3
molecular_weight: 292.37 g/mol
exact_mass: 292.17869263 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 21
topological_polar_surface_area: 70.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 4.21e-01 g/L
Descriptions:
pubchem: Carteolol is a quinolone and a secondary alcohol. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an anti-arrhythmia drug, an antiglaucoma drug and a sympatholytic agent. It is a conjugate base of a carteolol(1+).
chembl: CARTEOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Carteolol is a non-selective beta blocker used to treat glaucoma. It is administered in the form of eye drops.
Carteolol was patented in 1972 and approved for medical use in 1980.
SMILES: O=C(NCC)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: AQOKCDNYWBIDND-FTOWTWDKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: BIMATOPROST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: tolperisone
SMILES: O=C(c1ccc(C)cc1)C(CN2CCCCC2)C
InChIKey: FSKFPVLPFLJRQB-UHFFFAOYSA-N
Synonyms: tolperisone, 728-88-1, Mydeton, Menopatol, Tolperisona, Tolperisonum, 2,4'-Dimethyl-3-piperidinopropiophenone, 2-Methyl-3-piperidino-1-p-tolylpropan-1-one, 1-Piperidino-2-methyl-3-(p-tolyl)-3-propanone, F5EOM0LD8E, N-553 FREE BASE, NSC-107321, 1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-, DTXSID8023686, (+-)-Tolperisone, RefChem:898549, Hydrochloride, Tolperisone, DTXCID303686, M02AX06, M03BX04, 211-976-4, Mideton, Atmosgen (free base), Besnoline (free base), Roystajin (free base), 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one, Tolperisone free base, NSC 107321, 2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone, Propiophenone, 2,4'-dimethyl-3-piperidino-, 2-Methyl-3-(piperidin-1-yl)-1-(p-tolyl)propan-1-one, 2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one, Mydetone, Tolperisone (INN), tolperison, TOLPERISONE [INN], dl-Tolperisone, Tolperisone [INN:BAN], Tolperisonum [INN-Latin], Tolperisona [INN-Spanish], EINECS 211-976-4, UNII-F5EOM0LD8E, BRN 1285666, Musclex (TN), Eperisone Impurity 1, Spectrum_001960, TOLPERISONE [MI], Spectrum2_000851, Spectrum3_001743, Spectrum4_000276, Spectrum5_001115, BSPBio_003446, KBioGR_000772, KBioSS_002514, TOLPERISONE [WHO-DD], 5-20-02-00357 (Beilstein Handbook Reference), DivK1c_000288, SCHEMBL148499, SPBio_000861, orb1705253, CHEMBL1076211, BCBcMAP01_000036, CHEBI:93835, FSKFPVLPFLJRQB-UHFFFAOYSA-, KBio1_000288, KBio2_002506, KBio2_005074, KBio2_007642, KBio3_002666, NINDS_000288, BDBM442744, WLN: T6NTJ A1Y1&VR D1, ALBB-038605, N-553 [AS HYDROCHLORIDE], NSC107321, STL483404, AKOS000281128, AKOS022350563, DB06264, FT65188, IDI1_000288, NCGC00178060-01, NCGC00178060-04, Propiophenone,4'-dimethyl-3-piperidino-, AC-12150, SBI-0051686.P002, NS00001186, ST51039048, D08617, AB00053613_02, AB00053613_03, Q369648, 2-methyl-1-(4-methylphenyl)-3-piperidylpropan-1-one, BRD-A27732521-003-02-6, BRD-A27732521-003-07-5, BRD-A27732521-003-08-3, 2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone #, 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one hydrochloride, InChI=1/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3
Theoretical properties:
molecular_formula: C16H23NO
molecular_weight: 245.36 g/mol
exact_mass: 245.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone is an aromatic ketone.
chembl: TOLPERISONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Tolperisone (trade name Mydocalm among others) is a centrally acting skeletal muscle relaxant used for the treatment of increased muscle tone associated with neurological diseases. It has been used since the 1960s.
Compound: Isonipecotic acid
SMILES: O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Synonyms: Isonipecotic acid, Piperidine-4-carboxylic acid, 498-94-2, 4-Piperidinecarboxylic acid, 4-Carboxypiperidine, Hexahydroisonicotinic acid, M5TZP1RWIE, NSC-61049, DTXSID9060100, RefChem:149589, DTXCID1040744, 207-872-3, h-inp-oh, MFCD00006004, Isonicotinic acid, hexahydro-, Acide isonipecotique, 4-Hexahydroisonicotinic acid, NSC 61049, Acide piperidine-carboxylique-4, Piperidin-4-carboxylic acid, 4-Piperidine carboxylic acid, CHEMBL279998, Acide isonipecotique [French], dl-isopipecolinic acid, UNII-M5TZP1RWIE, EINECS 207-872-3, BRN 0112553, Acide piperidine-carboxylique-4 [French], iso-nipecotic acid, isonipecotinic acid, 4-Piperidinecarboxylic Acid; 4-Carboxypiperidine; Hexahydroisonicotinic Acid; NSC 61049; Isonipecotinic Acid, 4-carboxy-piperidine, h-pic(4)-oh, Isonipecotic acid, 97%, Lopac-I18008, 4-piperidincarboxylic acid, 4-piperidinylcarboxylic acid, SCHEMBL8673, Lopac0_000705, MLS000069407, Piperidinecarboxylic acid-(4), SCHEMBL104297, ISONIPECOTIC ACID [MI], GTPL4227, orb1305987, SCHEMBL6442722, SCHEMBL19459167, HMS3262M11, HMS3887C15, ALBB-035134, CS-D1472, HY-Y1176, NSC61049, Tox21_500705, AB2970, BDBM50000106, EBC-04022, s5612, SBB004231, STK498304, AKOS000118858, Isonipecotic acid, 4-Carboxypiperidine, AB00566, CCG-204790, FI07803, LP00705, PS-5850, SDCCGSBI-0050683.P002, NCGC00015573-01, NCGC00015573-02, NCGC00015573-03, NCGC00015573-04, NCGC00015573-05, NCGC00015573-06, NCGC00093373-02, NCGC00093373-03, NCGC00261390-01, AC-22478, SMR000059085, SY001425, DB-014830, EU-0100705, I0256, NS00079923, ST50213929, EN300-19594, I18008, Piperidine-4-carboxylic acid(isonipecotic acid), Piperidine-4-carboxylic acid (Isonipecotic acid), F009837, SR-01000075617, SR-01000075617-1, Q15239768, F2191-0187, Z104474390
Theoretical properties:
molecular_formula: C6H11NO2
molecular_weight: 129.16 g/mol
exact_mass: 129.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ISONIPECOTIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isonipecotic acid, also known as piperidine-4-carboxylic acid (P4C), is a conformationally constrained derivative of γ-aminobutyric acid (GABA) and a moderately potent GABAA receptor partial agonist. It consists of a piperidine ring with a carboxylic acid moiety in the iso position. The drug showed moderate-efficacy partial agonism of α1, α2, α3, and α5 subunit-containing GABAA receptors (EmaxTooltip maximal efficacy = 46–57%), but showed full or near-full agonism of α4 and α6 subunit-containing GABAA receptors (Emax = 83–104%). Isonipecotic acid is unable to cross the blood–brain barrier. It was first described in the scientific literature by at least 1944 and was identified as a GABAA receptor agonist by 1978.
SMILES: O=C(OC1(c2ccccc2)CCN(CCC(O)c3ccccc3)CC1)CC
InChIKey: LMHGAWIFGWRCCQ-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C23H29NO3
molecular_weight: 367.5 g/mol
exact_mass: 367.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 27
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: MALVIN
SMILES: [o+]1c(c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)cc3c1cc(O)cc3O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)-c5cc(OC)c(O)c(c5)OC
InChIKey: CILLXFBAACIQNS-BTXJZROQSA-O
Synonyms: MALVIN, CHEBI:75030, NSC-407312, Malvin 1525, RefChem:57806, 2-(7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 240-785-9, I9I120531L, Malvidin-3,5-diglucoside, Malvoside, MALVIDIN 3,5-DIGLUCOSIDE, C08718, (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, MALVIDIN 3,5-DI-O-GLUCOSIDE, AC1L9BMG, Malvidin 3,5-O-diglucoside, SCHEMBL6139200, DTXSID201341471, Q137532, (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, 3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-5-yl beta-D-glucopyranoside
Theoretical properties:
molecular_formula: C29H35O17+
molecular_weight: 655.6 g/mol
exact_mass: 655.18742464 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 9
heavy_atom_count: 46
topological_polar_surface_area: 259 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Malvin is an anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a metabolite and a biological pigment. It is a beta-D-glucoside and an anthocyanin cation. It is functionally related to a malvidin.
chebi: An anthocyanin cation that is malvidin carrying two β-<small>D</small>-glucosyl residues at positions 3 and 5.
wikipedia: Malvin is a naturally occurring chemical of the anthocyanin family.
Malvin reacts in the presence of H2O2 to form malvone. The ortho-benzoyloxyphenylacetic acid esters reaction product is dependant of the pH: it is obtained under acidic conditions whereas under neutral conditions, the reaction product is the 3-O-acyl-glucosyl-5-O-glucosyl-7-hydroxy coumarin.
Compound: Furazabol
SMILES: o1nc2C[C@@]3([C@@H]4[C@H]([C@H]5[C@]([C@](O)(C)CC5)(C)CC4)CC[C@H]3Cc2n1)C
InChIKey: RGLLOUBXMOGLDQ-IVEVATEUSA-N
Synonyms: Furazabol, Frazalon, 1239-29-8, Qu Zhi Shu, Miotolan, 2W07HSP5PX, DTXSID7046889, DTXCID5026889, RefChem:921931, 17 alpha-methyl-5 alpha-androstano(2,3-c)furazan-17 beta-ol, 17-methyl-5 alpha-androstano(2,3-c)(1,2,5)oxadiazol-17 beta-ol, (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo(11.7.0.02,1?.0?,?.01?,1?)icosa-4,7-dien-17-ol, 214-983-0, Miotolon, NCGC00181290-01, Androfurazanol, Myotolon, (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol, (1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2,5]oxadiazol-1-ol, Furazabolo [DCIT], Furazabolo, Furazabolum, Furazabol [INN:JAN], Furazabolum [INN-Latin], EINECS 214-983-0, DH 245, UNII-2W07HSP5PX, 17beta-Hydroxy-5alpha-androstano-[2,3-c]furazan-17b-ol, Miotolan (TN), Furazabol (JAN/INN), FURAZABOL [INN], FURAZABOL [JAN], FURAZABOL [MI], 17-beta-Hydroxy-17-alpha-methyl-5-alpha-androstano(2,3-c)furazan, 17-Methyl-5-alpha-androstano(2,3-c)(1,2,5)oxadiazol-17-beta-ol, FURAZABOL [MART.], FURAZABOL [WHO-DD], SCHEMBL309515, 17-Methyl-5alpha-androstano(2,3-c)furazan-17beta-ol, CHEMBL1893554, CHEBI:31640, RGLLOUBXMOGLDQ-IVEVATEUSA-N, 17-Methyl-5alpha-androstano(2,3-c)(1,2,5)oxadiazol-17beta-ol, Tox21_112772, 5-alpha-ANDROSTANO(2,3-c)(1,2,5)OXADIAZOL-17-beta-OL, 17-METHYL-, DB01514, CAS-1239-29-8, NS00044869, D01158, Q411537, 17alpha-Methyl-17beta-hydroxyandrostano(2,3-c)-furazan, 17-METHYL-5.ALPHA.-ANDROSTANO(2,3-C)FURAZAN-17.BETA.-OL
Theoretical properties:
molecular_formula: C20H30N2O2
molecular_weight: 330.5 g/mol
exact_mass: 330.230728204 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 59.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Furazabol is a steroid. It derives from a hydride of an estrane.
chembl: FURAZABOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Furazabol (INNTooltip International Nonproprietary Name, JANTooltip Japanese Accepted Name) (brand names Frazalon, Miotalon, Qu Zhi Shu), also known as androfurazanol, is a synthetic, orally active anabolic-androgenic steroid which has been marketed in Japan since 1969. It is a 17α-alkylated derivative of dihydrotestosterone (DHT) and is closely related structurally to stanozolol, differing from it only by having a furazan ring system instead of pyrazole. Furazabol has a relatively high ratio of anabolic to androgenic activity. As with other 17α-alkylated AAS, it may have a risk of hepatotoxicity. The drug has been described as an antihyperlipidemic and is claimed to be useful in the treatment of atherosclerosis and hypercholesterolemia, but according to William Llewellyn, such properties of furazabol are a myth.
Compound: alpha-L-idopyranuronate
SMILES: O=C([O-])[C@@H]1O[C@@H](O)[C@H](O)[C@H]([C@@H]1O)O
InChIKey: AEMOLEFTQBMNLQ-VCSGLWQLSA-M
Synonyms: alpha-L-idopyranuronate, alpha-L-iduronate, CHEBI:193037
Theoretical properties:
molecular_formula: C6H9O7-
molecular_weight: 193.13 g/mol
exact_mass: 193.03482762 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-L-iduronate is conjugate base of alpha-L-iduronic acid. It is a conjugate base of an alpha-L-iduronic acid.
chebi: Conjugate base of α-<small>L</small>-iduronic acid.
SMILES: O=C(OCCCCCC)/N=C(/N)\c1ccc(NCc2nc3cc(C(=O)N(c4ncccc4)CCC(=O)OCC)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{<em>N</em>'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1<em>H</em>-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl <em>N</em>-pyridin-2-yl-β-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism.
chembl: DABIGATRAN ETEXILATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.