JAZL/ChemGist-CHON huggingface dataset:
Compound: Dimethyl carbonate
SMILES: O=C(OC)OC
InChIKey: IEJIGPNLZYLLBP-UHFFFAOYSA-N
Synonyms: Dimethyl carbonate, 616-38-6, Methyl carbonate, Carbonic acid, dimethyl ester, Methyl carbonate ((MeO)2CO), NSC 9371, KE9J097SPN, DTXSID9029192, AI3-14705, NSC-9371, DTXCID609192, CHEBI:36596, RefChem:5760, 210-478-4, Carbonic Acid Dimethyl Ester, DIMETHYLCARBONATE, CH3OCOOCH3, Dimethylcarbonate, 99%, MFCD00008420, Dimethyl ester of carbonic acid, CAS-616-38-6, HSDB 6928, EINECS 210-478-4, UN1161, UNII-KE9J097SPN, methoxyketone, dimethy carbonate, dim ethyl carbonate, dimethyl carbonate (dmc), Dimethyl  carbonate-13C3, EC 210-478-4, WLN: 1OVO1, Dimethyl carbonate [UN1161] [Flammable liquid], SCHEMBL20796, SCHEMBL21452, BRP110, D.M.C., SCHEMBL5178931, SCHEMBL6195691, DIMETHYL CARBONATE [MI], CHEMBL3185216, Solifenacin Related Compound 17, DIMETHYL CARBONATE [HSDB], NSC9371, Carbonic acid dimethyl ester, 9CI, Tox21_201940, Tox21_303590, AKOS000121888, Dimethyl carbonate, analytical standard, Dimethyl carbonate, anhydrous, >=99%, FD34690, UN 1161, NCGC00249139-01, NCGC00257358-01, NCGC00259489-01, E242, Dimethyl carbonate, ReagentPlus(R), 99%, NS00041797, Dimethyl carbonate [UN1161]  [Flammable liquid], Q416254, InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H, F1905-7139, Dimethyl carbonate, >=99.9%, acid <10 ppm, H2O <10 ppm
Theoretical properties:
molecular_formula: C3H6O3
molecular_weight: 90.08 g/mol
exact_mass: 90.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 6
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Pleasant odor
boiling_point: 90.5 °C
melting_point: 0.5 °C
density: 1.0636 g/cu cm at 25 °C
solubility: Miscible with alcohol and ether
flash_point: 31 °F (NFPA, 2010)
vapor_pressure: 55.36 [mmHg]
Descriptions:
pubchem: Dimethyl carbonate is a carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4C, b.p. 90C) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent. It has a role as a reagent and a solvent.
chebi: A carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4°C, b.p. 90°C) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dimethyl carbonate (DMC) is an organic compound with the formula OC(OCH3)2.  It is a colourless, flammable liquid.  It is classified as a carbonate ester. This compound has found use as a methylating agent and as a co-solvent in lithium-ion batteries. Notably, dimethyl carbonate is a weak methylating agent, and is not considered as a carcinogen. Instead, dimethyl carbonate is often considered to be a green reagent,
and it is exempt from the restrictions placed on most volatile organic compounds (VOCs) in the United States.
Compound: Methyllycaconitine Perchlorate, Delphinium sp.
SMILES: O=C1N(c2c(C(=O)OCC34C5C6(C(OC)CC3)C(N(C4)CC)C(C5OC)(O)C7(O)CC(C8CC6C7C8OC)OC)cccc2)C(=O)CC1C
InChIKey: XLTANAWLDBYGFU-UHFFFAOYSA-N
Synonyms: Methyllycaconitine Perchlorate, Delphinium sp., Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-, (1alpha,6beta,14alpha,16beta)-, NSC624746, MLA, MELLICTINE, SCHEMBL454349, CHEBI:91631, CHEBI:182007, XLTANAWLDBYGFU-UHFFFAOYSA-N, LSM-1457, NS00094684, Q3333710, BRD-A32164164-048-01-4, Q27163459, (ethyl-dihydroxy-tetramethoxy-[?]yl)methyl 2-(3-methyl-2,5-dioxo-pyrrolidin-1-yl)benzoate, (20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl)methyl 2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate, 1356-60-1
Theoretical properties:
molecular_formula: C37H50N2O10
molecular_weight: 682.8 g/mol
exact_mass: 682.34654580 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 10
heavy_atom_count: 49
topological_polar_surface_area: 144 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methyllycaconitine Perchlorate, Delphinium sp. is a diterpene alkaloid. It is functionally related to an aconitane.
Compound: 5-(2-Aminopropyl)-2,3-dihydro-1H-indene
SMILES: NC(Cc1cc2c(CCC2)cc1)C
InChIKey: QYVNZHBQYJRLEX-UHFFFAOYSA-N
Synonyms: 5-(2-Aminopropyl)-2,3-dihydro-1H-indene, Indanametamine, 2-Aminopropylindane, INDANYLAMINOPROPANE, 152624-02-7, 5-Indanethylamine, alpha-methyl-, 4PH68L63R9, 5-ADPI, DTXSID00896945, RefChem:913233, DTXCID701326379, 13396-94-6, 1-(2,3-dihydro-1H-inden-5-yl)propan-2-amine, CHEMBL6842, 5-APDI, IAP, 2-API, UNII-4PH68L63R9, 5-NProp-DI, SCHEMBL19817019, 5-(2-AMINOPROPYL)INDANE, 2-Indan-5-yl-1-methyl-ethylamine, BDBM50042722, AKOS013464895, PD048282, 5-INDANETHYLAMINE, .ALPHA.-METHYL-, DB-237446, NS00017934, Q4639572, 1H-INDENE-5-ETHANAMINE, 2,3-DIHYDRO-.ALPHA.-METHYL-
Theoretical properties:
molecular_formula: C12H17N
molecular_weight: 175.27 g/mol
exact_mass: 175.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 26 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: 5-(2-Aminopropyl)-2,3-dihydro-1H-indene (5-APDI), also known as indanylaminopropane (IAP), 2-aminopropylindane (2-API), indanametamine, and, incorrectly, as indanylamphetamine, is an entactogen and psychedelic drug of the amphetamine family. It has been sold by online vendors through the Internet and has been encountered as a designer drug since 2003, but its popularity and availability has diminished in recent years.
5-APDI appears to act as a potent and weakly selective serotonin releasing agent (SSRA) with IC50 values of 82 nM, 1,848 nM, and 849 nM for inhibiting the reuptake of serotonin, dopamine, and norepinephrine, respectively. It fully substitutes for MBDB but not amphetamine in trained animals, though it does produce disruption for the latter at high doses.
5-APDI has been classified as a class B drug under the Misuse of Drugs Act 1971 since 10 June 2014.
The fusion of 5-APDI with 3,3-diphenylpropylamine was reported in a 1968 patent. The dose (of the HCl salt) was judged to be 55mg per tablet (corr. to 50mg of the Fb). The compound had valuable pharmacodynamic properties whilst it's toxicity was low. It produces a vasodilatation and thus improves peripheral blood circulation and a pronounced coronary dilatation. The compound further exhibits a blood pressure lowering effect and is therefore indicated for use in the treatment of hypertonia and circulatory illnesses, especially Angina pectoris and other stenocardiac disorders and in the treatment of organic or functional coronary insufficiencies and peripheral blood circulation disorders.
Compound: 58846-77-8
SMILES: O1[C@@H](OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: JDRSMPFHFNXQRB-IBEHDNSVSA-N
Synonyms: 58846-77-8, Decyl beta-D-glucopyranoside, Decyl glucoside, Decyl beta-D-glucoside, Z17H97EA6Y, DTXSID2041208, PLANTACARE 818, AVANEL DG 70, ORAMIX NS 10, PLANTAREN PS 100, PLANTAREN W 2000, AG 10 (GLUCOSIDE), AG-10LK, PLANTACARE 2000 UP, PLANTAREN 2000 N UP, DTXCID0021208, RefChem:585573, 261-469-7, n-DECYL-beta-D-GLUCOPYRANOSIDE, N-Decyl-b-D-glucopyranoside, Decyl |A-D-glucopyranoside, Triton X 190, MFCD00063297, 59947-99-8, Decyl ?-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-(decyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, n-Decyl glucoside, Decyl b-D-glucopyranoside, UNII-Z17H97EA6Y, capryl glucoside, (2R,3R,4S,5S,6R)-2-(decyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol, .beta.-D-Glucopyranoside, decyl, EINECS 261-469-7, beta-D-Glucoside, decyl, SCHEMBL43334, beta-D-Glucopyranoside, decyl, Decyl beta -D-glucopyranoside, Decyl-I(2)-D-glucopyranoside, CHEMBL1213555, DECYL .BETA.-D-GLUCOSIDE, N-DECYL-.BETA.-GLUCOSIDE, JDRSMPFHFNXQRB-IBEHDNSVSA-N, Tox21_301937, (2R,3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, AKOS016013232, DD06357, HY-W127628, NCGC00255576-01, .BETA.-D-GLUCOPYRANOSIDE, DECYL-, AC-33227, AS-17445, DA-72628, SY239923, 1-O-DECYL-.BETA.-D-GLUCOPYRANOSIDE, CAS-58846-77-8, CS-0185829, D5680, Decyl beta-D-glucopyranoside, >=98% (GC), NS00088372, ST51037570, F14799, Q891778, Decyl fA-D-glucopyranoside [for Biochemical Research], (4S,5S,2R,3R,6R)-2-decyloxy-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5 -triol
Theoretical properties:
molecular_formula: C16H32O6
molecular_weight: 320.42 g/mol
exact_mass: 320.21988874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 11
heavy_atom_count: 22
topological_polar_surface_area: 99.4 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: Decyl glucoside is a mild non-ionic surfactant used in cosmetic formularies, including baby shampoo and in products for individuals with a sensitive skin.  Many natural personal care companies use this cleanser because it is plant-derived, biodegradable, and gentle for all hair types.
Decyl glucoside was invented by Robert Prairie in 1934.
Compound: 9-Fluorenone
SMILES: O=C1c2c(cccc2)-c3c1cccc3
InChIKey: YLQWCDOCJODRMT-UHFFFAOYSA-N
Synonyms: 9-Fluorenone, 486-25-9, 9H-Fluoren-9-one, Fluoren-9-one, FLUORENONE, Diphenylene ketone, 9-Oxofluorene, DTXSID6049307, AZ9T83S2AQ, NSC-5181, DTXCID5029263, CHEBI:17922, RefChem:6603, 207-630-7, C13H8O, MFCD00001141, 9H-Fluorene-9-one, CHEMBL571655, CCRIS 593, HSDB 5490, NSC 5181, EINECS 207-630-7, UNII-AZ9T83S2AQ, AI3-00858, 9-fluoreneone, 9H-fluoren9-one, 9-Fluorenone, 98%, FLUORENONE [HSDB], bmse000521, SCHEMBL18844, SCHEMBL31884, SCHEMBL693395, WLN: L B656 HVJ, orb3025969, orb3029398, SCHEMBL1818666, SCHEMBL1929100, SCHEMBL2077973, SCHEMBL9799712, SCHEMBL29378679, NSC5181, PDK0234, HMS1783A21, Tox21_202919, BBL012758, BDBM50303915, c0390, CX1121, SBB056398, STK755582, AKOS000118911, AC-4873, EBC-610767, FF00182, MSK001423-100M, PS-5769, MSK001423-1000M, NCGC00260465-01, NCGC00336203-01, CAS-486-25-9, HY-32181, DB-029404, ST4029931, CS-0001481, EU-0084734, F0021, NS00014587, 9-Fluorenone Solution in Methanol, 100ug/mL, EN300-17413, 9-Fluorenone Solution in Methanol, 1000ug/mL, C06712, AB00376854-04, AH-034/05416008, F095005, Q421328, SR-01000515877, SR-01000515877-1, Z56926556, InChI=1/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8
Theoretical properties:
molecular_formula: C13H8O
molecular_weight: 180.20 g/mol
exact_mass: 180.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: YELLOW RHOMBIC BIPYRAMIDAL CRYSTALS FROM ALCOHOL, BENZENE-PETROLEUM ETHER
color: YELLOW RHOMBIC BIPYRAMIDAL CRYSTALS FROM ALCOHOL, BENZENE-PETROLEUM ETHER
boiling_point: 341.5 °C @ 760 MM HG
melting_point: 84 °C
density: 1.1300 @ 99 °C/4 °C
solubility: INSOL IN WATER; SOL IN ALCOHOL, ACETONE, BENZENE; VERY SOL IN ETHER, TOLUENE, HOT BENZENE
vapor_pressure: 0.0000572 [mmHg]
Descriptions:
pubchem: Fluoren-9-one is the simplest member of the class fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has a role as a fungal xenobiotic metabolite.
chebi: The simplest member of the class  fluoren-9-ones that is 9<em>H</em>-fluorene bearing an oxo substituent at position 9.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Fluorenone is an organic compound with the chemical formula (C6H4)2CO, and is a ketone with a fluorene moiety. It is a bright yellow, fluorescent solid.
Compound: Tetraaminoethylene
SMILES: NC(N)=C(N)N
InChIKey: XXWSZMQKQLNDLC-UHFFFAOYSA-N
Synonyms: Tetraaminoethylene, 4363-45-5, ethene-1,1,2,2-tetramine, 1,1,2,2-Ethenetetramine, SCHEMBL866054, DTXSID40591528, AKOS006362499, Q424912
Theoretical properties:
molecular_formula: C2H8N4
molecular_weight: 88.11 g/mol
exact_mass: 88.074896272 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: In organic chemistry, tetraaminoethylene is a hypothetical, organic compound with formula C2N4H8 or (H2N)2C=C(NH2)2.  Like all  polyamines that are geminal, this compound has never been synthesised and is believed to be extremely unstable.
However, there are many stable compounds that can be viewed as derivatives of tetraaminoethylene, with various organic functional groups substituted for some or all hydrogen atoms.  These compounds, which have the general formula (R2N)2C=C(NR2)2, are collectively called tetraaminoethylenes.

Tetraaminoethylenes are important in organic chemistry as dimers of diaminocarbenes, a type of stable carbene with the general formula (R2N)2C:.
Compound: Dhurrin
SMILES: O1[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: NVLTYOJHPBMILU-YOVYLDAJSA-N
Synonyms: Dhurrin, 499-20-7, P5999IY65C, (S)-4-Hydroxymandelonitrile beta-D-glucoside, (2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile, (2S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, CHEBI:27826, DTXSID90198142, (alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile, (S)-p-Hydroxymandelnitrile-beta-D-glucopyranoside, (2S)-2-(4-hydroxyphenyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyacetonitrile, RefChem:132456, DTXCID20120633, 207-878-6, (S)-(beta-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, C14H17NO7, MFCD18632527, UNII-P5999IY65C, EINECS 207-878-6, DHURRIN [MI], SCHEMBL50174, orb1684649, orb3140626, Dhurrin, >=95% (HPLC), 1e55, HY-N8433, MSK158578, 4-Hydroxymandelonitrile-?-D-glucoside, AKOS040760368, FD71615, CS-0144166, NS00031982, (S)-4-hydroxymandelonitrile-beta-D-glucoside, C05143, p-hydroxy-S-mandelonitrile-beta-D-glucopyranoside, Q908811, beta-D-glucopyranosyloxy-(S)-p-hydroxymandelonitrile, .BETA.-D-GLUCOPYRANOSYLOXY-L-P-HYDROXYMANDELONITRILE, Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-4-hydroxy-, (alphaS)-, (.ALPHA.S)-.ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-4-HYDROXYBENZENEACETONITRILE, (2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-acetonitrile, (2s)-2-(4-hydroxyphenyl)-2-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]acetonitrile, (S)-2-(4-hydroxyphenyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile
Theoretical properties:
molecular_formula: C14H17NO7
molecular_weight: 311.29 g/mol
exact_mass: 311.10050188 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 143 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (S)-4-hydroxymandelonitrile beta-D-glucoside is a beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a nitrile, a beta-D-glucoside, a cyanogenic glycoside and a monosaccharide derivative. It is functionally related to a (S)-prunasin.
chebi: A β-<small>D</small>-glucoside consisting of (<i>S</i>)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring.
wikipedia: Dhurrin is a cyanogenic glycoside produced in many plants. Discovered in multiple sorghum varieties in 1906 as the culprit of cattle poisoning by hydrogen cyanide, dhurrin is most typically associated with Sorghum bicolor, the organism used for mapping the biosynthesis of dhurrin from tyrosine. Dhurrin's name is derived from the Arabic word for sorghum.
Compound: 7772-94-3
SMILES: O=C(N[C@@H]1[C@@H](O[C@H](CO)[C@H]([C@@H]1O)O)O)C
InChIKey: OVRNDRQMDRJTHS-OZRXBMAMSA-N
Synonyms: 7772-94-3, 2-(Acetylamino)-2-Deoxy-Beta-D-Mannopyranose, DTXSID20884420, 88J1ZMR63L, RefChem:6907, GlyTouCan:G29322AW, DTXCID201023861, G29322AW, beta-D-Mannopyranose, 2-(acetylamino)-2-deoxy-, beta-D-N-Acetylmannosamine, N-acetylmannosamine, N-((2R,3S,4R,5S,6R)-2,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide, N-Acetyl-beta-D-mannosamine, Cyclic N-Acetyl-D-mannosamine, N-[(2R,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide, .beta.-D-Mannopyranose, 2-(acetylamino)-2-deoxy-, 2-acetamido-2-deoxy-beta-D-mannopyranose, CHEBI:63154, MFCD00069808, C8H15NO6, MFCD00046758, beta-ManNAc, N-acetyl-beta-mannosamine, Epitope ID:156991, SCHEMBL140290, orb1302617, OVRNDRQMDRJTHS-OZRXBMAMSA-N, .BETA.-D-N-ACETYLMANNOSAMINE, EBC-48104, s3371, AKOS024462359, N-[(2S,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide, CS-W020894, HY-W040154, AS-74269, SY077332, 2-(Acetylamino)-2-deoxy-|_-D-mannopyranose, Z-1000, EN300-19631336, Q6951351, 2-(ACETYLAMINO)-2-DEOXY-.BETA.-D-MANNOPYRANOSE, N-[(2R,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide, BM7
Theoretical properties:
molecular_formula: C8H15NO6
molecular_weight: 221.21 g/mol
exact_mass: 221.08993720 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-acetyl-beta-D-mannosamine is an N-acetyl-D-mannosamine having beta-configuration at its anomeric centre.
chebi: An <em>N</em>-acetyl-<small>D</small>-mannosamine having β-configuration at its anomeric centre.
wikipedia: N-Acetylmannosamine is a hexosamine monosaccharide.  It is a neutral, stable naturally occurring compound.  N-Acetylmannosamine is also known as N-Acetyl-D-mannosamine monohydrate, (which has the CAS Registry Number: 676347-48-1), N-Acetyl-D-mannosamine which can be abbreviated to ManNAc or, less commonly, NAM).
ManNAc is the first committed biological precursor of N-acetylneuraminic acid (Neu5Ac, sialic acid) (Figure 1). Sialic acids are the negatively charged, terminal monosaccharides of carbohydrate chains that are attached to glycoproteins and glycolipids (glycans).
Compound: 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose
SMILES: O1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)O
InChIKey: OVVGHDNPYGTYIT-BNXXONSGSA-N
Synonyms: 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose, 26184-96-3, DTXSID401226338, RefChem:105114, GlyTouCan:G00440OL, DTXCID501657590, G00440OL, (2R,3R,4S,5S,6R)-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxane-2,3,4,5-tetrol, 6-O-alpha-L-rhamnopyranosyl-D-glucose, (2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol, SCHEMBL117741, orb1992605, AKOS040734113, (alpha-rhamnopyranosyl-beta-glucopyranose, DB-231743, C08247, 6-O-alpha-l-rhamnopyranosyl-beta-d-glucopyranose, 6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside, Q259374, 6-O-(6-Deoxy-|A-L-mannopyranosyl)-|A-D-glucopyranose, 6-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranose
Theoretical properties:
molecular_formula: C12H22O10
molecular_weight: 326.30 g/mol
exact_mass: 326.12129689 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 169 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rutinose is a glycosylglucose.
wikipedia: Neohesperidose is the disaccharide which is present in some flavonoids. It can be found in species of Typha.
Compound: 4H-chromene
SMILES: O1c2c(cccc2)CC=C1
InChIKey: JCIDEANDDNSHQC-UHFFFAOYSA-N
Synonyms: 4H-chromene, 4H-1-Benzopyran, CHEBI:35603, DTXSID20180050, RefChem:100665, DTXCID30102541, 254-03-5, SCHEMBL3078, SCHEMBL9209, SCHEMBL105430, SCHEMBL276212, SCHEMBL276692, SCHEMBL276861, SCHEMBL277104, SCHEMBL277113, SCHEMBL448781, SCHEMBL449482, SCHEMBL449729, SCHEMBL449762, SCHEMBL449871, SCHEMBL449980, SCHEMBL450047, SCHEMBL450202, SCHEMBL450611, SCHEMBL450821, SCHEMBL450850, SCHEMBL450903, SCHEMBL450966, SCHEMBL451349, SCHEMBL451383, SCHEMBL451410, SCHEMBL451436, SCHEMBL451675, SCHEMBL452335, SCHEMBL452872, SCHEMBL453000, SCHEMBL871980, SCHEMBL2204951, SCHEMBL29434883, AKOS006370734, H57101, Q27116528
Theoretical properties:
molecular_formula: C9H8O
molecular_weight: 132.16 g/mol
exact_mass: 132.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4H-chromene is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3. It is an organic heterobicyclic compound and a chromene. It is a tautomer of a 2H-chromene.
chebi: A simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3.
wikipedia: 4H-1-Benzopyran is an organic compound with the formula C6H4C3H4O. It is one of two isomers of benzopyran, the other being 2H-1-benzopyran, which is more prevalent. It can be viewed as the fusion of a benzene ring to a heterocyclic pyran ring.
Some benzopyrans have shown anticancerous activity in vitro.
The radical form of benzopyran is paramagnetic. The unpaired electron is delocalized over the whole benzopyran molecule, rendering it less reactive than one would expect otherwise. A similar example is the cyclopentadienyl radical. Commonly, benzopyran is encountered in the reduced state, in which it is partially saturated with one hydrogen atom, introducing a tetrahedral CH2 group in the pyran ring. Therefore, there are many structural isomers owing to the multiple possible positions of the oxygen atom and the tetrahedral carbon atom: