JAZL/ChemGist-CHON huggingface dataset:
Compound: QUINAZOLINE
SMILES: n1c2c(cnc1)cccc2
InChIKey: JWVCLYRUEFBMGU-UHFFFAOYSA-N
Synonyms: QUINAZOLINE, 253-82-7, Phenmiazine, 1,3-Benzodiazine, 1,3-Diazanaphthalene, 5,6-Benzopyrimidine, Chinazolin, Benzo[a]pyrimidine, Benzo(a)pyrimidine, UNII-UB9QUR18NL, UB9QUR18NL, Benzo(e)pyrimidine, 4.5-Benzopyrimidine, QUINAZOLINE [MI], EINECS 205-965-3, NSC 72372, NSC-72372, DTXSID7075214, CHEBI:36621, RefChem:178168, DTXCID2037265, 205-965-3, InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6, JWVCLYRUEFBMGU-UHFFFAOYSA-N, Benzopyrimidine, MFCD00006712, CHEMBL301359, Quinazolines, NSC72372, Quinazoline, 99%, SCHEMBL3032, SCHEMBL5920, NCIOpen2_000549, WLN: T66 BN DNJ, SCHEMBL20483, SCHEMBL80566, SCHEMBL80966, SCHEMBL81548, SCHEMBL82882, BIDD:GT0070, SCHEMBL282225, orb3030299, SCHEMBL1664493, SCHEMBL2640123, SCHEMBL4315969, SCHEMBL5461210, SCHEMBL8311252, SCHEMBL15062422, SCHEMBL17941612, SCHEMBL29356169, SCHEMBL29490398, Fr14069, BDBM50049572, SBB085761, AKOS015900554, MSK15251-100M, CS-W002010, EBC-152291, GS-3258, PB47603, AC-18352, SY006075, DB-046688, NS00027881, Q0055, Quinazoline Solution in Methanol, 100ug/mL, ST51016229, EN300-84601, AC-907/25014195, F078701, Q426278, CU-00000000401-1, Z1251332997, QUZ
Theoretical properties:
molecular_formula: C8H6N2
molecular_weight: 130.15 g/mol
exact_mass: 130.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 25.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Quinazoline is a mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is a mancude organic heterobicyclic parent, a member of quinazolines, an azaarene and an ortho-fused heteroarene.
chebi: A mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms.
chembl: QUINAZOLINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Quinazoline is an organic compound with the formula C8H6N2. It is an aromatic heterocycle with a bicyclic structure consisting of two fused six-membered aromatic rings, a benzene ring and a pyrimidine ring.  It is a light yellow crystalline solid that is soluble in water. Also known as 1,3-diazanaphthalene, quinazoline received its name from being an aza derivative of quinoline. Though the parent quinazoline molecule is rarely mentioned by itself in technical literature, substituted derivatives have been synthesized for medicinal purposes such as antimalarial and anticancer agents.  Quinazoline is a planar molecule. It is isomeric with the other diazanaphthalenes of the benzodiazine subgroup: cinnoline, quinoxaline, and phthalazine. Over 200 biologically active quinazoline and quinoline alkaloids are identified.
Compound: Aurin
SMILES: O=C1C=CC(=C(c2ccc(O)cc2)c3ccc(O)cc3)C=C1
InChIKey: FYEHYMARPSSOBO-UHFFFAOYSA-N
Synonyms: Aurin, 603-45-2, Corallin, Aurine, 4,4'-Dihydroxyfuchsone, Aurin No. 555, C.I. 43800, 2,5-Cyclohexadien-1-one, 4-[bis(4-hydroxyphenyl)methylene]-, 85N4AK3JAU, 4-[bis(4-hydroxyphenyl)methylene]cyclohexa-2,5-dien-1-one, DTXSID2022387, NSC-7805, 4-(Bis(4-hydroxyphenyl)methylene)cyclohexa-2,5-dien-1-one, 2,5-Cyclohexadien-1-one, 4-(bis(4-hydroxyphenyl)methylene)-, 4-(Bis(p-hydroxyphenyl)methylene)cyclohexa-2,5-dien-1-one, RefChem:115651, DTXCID002387, 4(bis(p-hydroxyphenyl)methylene)-2,5-cyclohexadien-1-one, 210-041-8, rosolic acid, p-Rosolic acid, 4-(Bis(4-hydroxyphenyl)methylene)cyclohexa-2,5-dienone, 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one, MFCD00001624, NSC 7805, 4-[Bis(4-hydroxyphenyl)methylene]-2,5-cyclohexadienone, NSC7805, CI-43800, 2,5-Cyclohexadien-1-one, 4-(bis(p-hydroxyphenyl)methylene)-, Pararosolic Acid, SMR001224399, UNII-85N4AK3JAU, EINECS 210-041-8, Spectrum_000988, 4-[Bis(4-hydroxyphenyl)methylene]-2,5-cyclohexadien-1-one, AI3-18245, Spectrum2_000762, Spectrum3_000609, Spectrum4_000904, Spectrum5_001864, AURIN [MI], Corallin yellow (Salt/Mix), p-Rosolic acid, 85.0%, BSPBio_002118, KBioGR_001368, KBioSS_001468, MLS001359834, MLS002695900, BIDD:ER0176, DivK1c_000400, SCHEMBL590856, SPECTRUM1500762, SPBio_000804, CHEMBL210868, orb1744532, CHEBI:34544, HMS501D22, KBio1_000400, KBio2_001468, KBio2_004036, KBio2_006604, KBio3_001618, NINDS_000400, HMS1923K11, HMS3058N04, p-Rosolic acid, JIS special grade, p-Rosolic acid, Dye content 85 %, BDBM50427512, CCG-39006, SBB058277, STL453788, AKOS015903417, FA01472, HY-W104821, 2, 4-[bis(p-hydroxyphenyl)methylene]-, IDI1_000400, SMP1_000134, 2, 4-[bis(4-hydroxyphenyl)methylene]-, NCGC00095266-01, NCGC00095266-02, NCGC00095266-03, DA-61323, NCI60_041721, ST080685, SY045767, A0598, CS-0157463, NS00034335, D88291, F448730, Q423995, BRD-K24453427-001-02-9, BRD-K24453427-001-04-5, 2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)]methylene-, 4-[Bis(4-hydroxyphenyl)methylene]-2,5-cyclohexadien-1-one #, 4-(P,P'-DIHYDROXYBENZHYDRYLIDENE)-2,5-CYCLOHEXADIEN-1-ONE
Theoretical properties:
molecular_formula: C19H14O3
molecular_weight: 290.3 g/mol
exact_mass: 290.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aurin is a diarylmethane.
chembl: AURIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Aurin (C.I. 43800), sometimes named rosolic acid or corallin is an organic compound, forming yellowish or deep-red crystals with greenish metallic luster. It is practically insoluble in water, freely soluble in alcohol. It is soluble in strong acids to form yellow solution, or in aqueous alkalis to form carmine red solutions. 

 Due to this behaviour it can be used as pH indicator with pH transition range 5.0 - 6.8. It is used as an intermediate in manufacturing of dyes.
Compound: tetraphenylene
SMILES: c-12c(-c3c(-c4ccccc4-c5c1cccc5)cccc3)cccc2
InChIKey: KTQYWNARBMKMCX-UHFFFAOYSA-N
Synonyms: tetraphenylene, 212-74-8, o-Tetraphenylene, Tetrabenzocyclooctatetraene, 887R8CZW6Z, MFCD00134492, UNII-887R8CZW6Z, 7234-88-0, (4aZ,8aZ,12aZ,16aZ)-tetraphenylene, SCHEMBL58152, SCHEMBL58153, SCHEMBL195383, SCHEMBL1663621, SCHEMBL1664166, SCHEMBL20774014, SCHEMBL29543474, SCHEMBL30702418, DTXSID00993140, KTQYWNARBMKMCX-UHFFFAOYSA-N, AKOS040768539, SY478126, H57235, Q1839256
Theoretical properties:
molecular_formula: C24H16
molecular_weight: 304.4 g/mol
exact_mass: 304.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetraphenylene is an organic compound, solid at room temperature, with the chemical formula C24H16. It is a member of the unsaturated polycyclic hydrocarbons class of compounds and a tetramer of benzyne.
Compound: DEHYDROASCORBIC ACID
SMILES: O=C1O[C@H]([C@@H](O)CO)C(C1=O)=O
InChIKey: SBJKKFFYIZUCET-JLAZNSOCSA-N
Synonyms: DEHYDROASCORBIC ACID, 490-83-5, L-Dehydroascorbic acid, DHAA, Dehydro-L-ascorbic acid, L-Threo-hexo-2,3-diulosono-1,4-lactone, (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione, L-threo-2,3-Hexodiulosonic acid, gamma-lactone, Y2Z3ZTP9UM, CHEBI:27956, DTXSID00912316, (5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione, (5R)-5-((1S)-1,2-DIHYDROXYETHYL)FURAN-2,3,4(5H)-TRIONE, Acid, Dehydroascorbic, CHEBI:17242, (5R)-5-((1S)-1,2-dihydroxyethyl)oxolane-2,3,4-trione, RefChem:585633, DTXCID70810855, DTXSID40862023, DTXCID201341338, 207-720-6, 5-(1,2-Dihydroxyethyl)oxolane-2,3,4-trione, dehydroascorbate, L-Dehydro Ascorbic Acid, L-Dehydroascorbate, (L)-Dehydroascorbic acid, Bis-dehydro-L-ascorbicacid, L-threo-2,3-Hexodiulosonic acid, g-lactone, L-threo-2,3-Hexodiulosonic acid gamma-lactone, (R)-5-((S)-1,2-dihydroxyethyl)furan-2,3,4(5H)-trione, MFCD00066467, L-threo-2,3-Hexodiulosonic acid, .gamma.-lactone, UNII-Y2Z3ZTP9UM, L-Ascorbic acid, dehydro-, 1-Dehydroascorbate, BIS-DEHYDRO-L-ASCORBIC ACID, EINECS 207-720-6, 1-Dehydroascorbic acid, Dehydro-L-Ascorbinsaure, DEHYROASCORBIC ACID, GlyTouCan:G03334HH, Dehydroascorbic Acid; DHA, DEHYDROASCORBIC-ACID, Epitope ID:194981, L-threo-Dehydroascorbic acid, SCHEMBL66326, GTPL4733, orb1302452, DEHYDROASCORBIC ACID [MI], MSK2830, GLXC-07931, G03334HH, L-Dehydro Ascorbic Acid (>90%), s3329, AKOS027470272, DB08830, EBC-616039, MD16669, BS-28662, HY-110281, CS-0033149, NS00068574, C05422, D-0300, G12178, F510208, Q3116723, Dehydro-L-(+)-ascorbic acid dimer, >=80% (enzymatic), F34401D0-9CF1-428F-ACB9-26935446580D, (5R)-5-[(1S)-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione, (5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione (non-preferred name), Dehydro-L-ascorbic acid;L-threo-2,3-hexodiulosonic acid gamma-lactone;Oxidized ascorbic acid
Theoretical properties:
molecular_formula: C6H6O6
molecular_weight: 174.11 g/mol
exact_mass: 174.01643791 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: Decomposes at 225°C (437°F)
solubility: Soluble in water at 60°C
Descriptions:
pubchem: L-dehydroascorbic acid is dehydroascorbic acid having the L-configuration. It has a role as a coenzyme and a mouse metabolite. It is a dehydroascorbic acid and a vitamin C. It is functionally related to a L-ascorbic acid. It is a conjugate acid of a L-dehydroascorbate.
chebi: Dehydroascorbic acid having the <small>L</small>-configuration.
wikipedia: Dehydroascorbic acid (DHA) is the major  oxidized form of ascorbic acid (vitamin C). It is actively imported into the endoplasmic reticulum of cells via glucose transporters.  It is trapped therein by reduction back to ascorbic acid by glutathione and other thiols. The (free) chemical radical semidehydroascorbic acid (SDA) also belongs to the group of oxidized ascorbic acids.
Compound: NEOPENTANE
SMILES: C(C)(C)(C)C
InChIKey: CRSOQBOWXPBRES-UHFFFAOYSA-N
Synonyms: NEOPENTANE, 2,2-Dimethylpropane, Tetramethylmethane, Propane, 2,2-dimethyl-, 463-82-1, tert-Pentane, 1,1,1-Trimethylethane, M863R1J0BP, (CH3)4C, DTXSID6029179, CHEBI:30358, RefChem:6056, 2,2-dimethylpropane;neopentane, DTXCID809179, 207-343-7, dimethylpropane, 2,2-dimethyl-propane, MFCD00039840, HSDB 110, EINECS 207-343-7, UN2044, BRN 1730722, UNII-M863R1J0BP, Tetramethylcarbon, Pediocin 5, NEOPENTANE [MI], NEOPENTANE [HSDB], Neo-C5H12, SCHEMBL1912, SCHEMBL1913, SCHEMBL2535, 2,2-Dimethylpropane 99%, SCHEMBL15746, SCHEMBL29473, 4-01-00-00333 (Beilstein Handbook Reference), SCHEMBL649540, SCHEMBL1398366, SCHEMBL3426362, SCHEMBL5704748, SCHEMBL7695675, SCHEMBL10756233, SCHEMBL10776767, AKOS006229057, UN 2044, NS00019816, 2,2-Dimethylpropane [UN2044]  [Flammable gas], Q422723, 1320-76-9
Theoretical properties:
molecular_formula: C5H12
molecular_weight: 72.15 g/mol
exact_mass: 72.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas or very volatile liquid
color: Colorless gas or very volatile liquid
odor: Gasoline-like odor
boiling_point: 9.5 °C
melting_point: -16.37 °C
density: 0.591 at 20 °C/4 °C
solubility: In water, 33.2 mg/L at 25 °C
flash_point: less than 19.4 °F
vapor_pressure: 1290.0 [mmHg]
Descriptions:
pubchem: Neopentane is an alkane.
wikipedia: Neopentane, also called 2,2-dimethylpropane, is a double-branched-chain alkane with five carbon atoms, with the chemical formula C(CH3)4.  Neopentane is a flammable gas at room temperature and pressure which can condense into a highly volatile liquid on a cold day, in an ice bath, or when compressed to a higher pressure.
Neopentane is the simplest alkane with a quaternary carbon, and has achiral tetrahedral symmetry.  It is one of the three structural isomers with the molecular formula C5H12 (pentanes), the other two being n-pentane and isopentane.  Out of these three, it is the only one to be a gas at standard conditions; the others are liquids.
It was first synthesized by Russian chemist Mikhail Lvov in 1870.
Compound: L-fucopyranose
SMILES: O1C(O)[C@@H](O)[C@H](O)[C@@H]([C@@H]1C)O
InChIKey: SHZGCJCMOBCMKK-DHVFOXMCSA-N
Synonyms: L-fucopyranose, 6-Deoxy-L-galactopyranose, L-galactomethylose, (3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol, 6-deoxy-galactose, L-Fuc, CHEBI:2181, 6-deoxy-galactopyranose, 6-Deoxy-Galactopyranoside, 6-Deoxy-L-Galactopyranoside, CHEBI:18287, CHEBI:33984, FUC, (-)-L-Fucose, 6-Deoxy-L-beta-galactose, alpha Fucose, alpha-Fucose, SNFG:Fuc, Fuc (SNFG), GlyTouCan:G82576YO, RefChem:1088166, G82576YO, 219-452-7, (-)-Fucose, (2R,3S,4S,5R)-2,3,4,5-tetrakis(oxidanyl)hexanal, 2438-80-4, 28RYY2IV3F, 6-Deoxy-L-Galactose, Deoxygalactose-cerecor, Fucose, Fucose-cerecor, L-Fucose, L-Galactose, 6-deoxy-, NSC-1219, (3S,4R,5S,6S)-6-Methyltetrahydro-2H-pyran-2,3,4,5-tetraol, 87-96-7, 6-Desoxygalactose, fucopyranose, L-Galactopyranose, 6-deoxy-, 6-methyltetrahydropyran-2,3,4,5-tetraol, bmse000036, Epitope ID:142489, Epitope ID:144562, Epitope ID:152214, Fucopyranose, L- (7CI), SCHEMBL63943, CHEMBL469449, SCHEMBL17509771, DTXSID501016770, GLXC-27372, BDBM50242419, L-Galactopyranose, 6-deoxy- (9CI), AKOS016844003, 6-deoxy-L-galactopyranoseL-fucopyranose, EBC-253247, NS00015256, C01019, D12571, EN300-6732867, Q409082, O_FULL_00100000000000_GS_657, L-(?)-Fucose; (3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
Theoretical properties:
molecular_formula: C6H12O5
molecular_weight: 164.16 g/mol
exact_mass: 164.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-fucopyranose is the pyranose form of L-fucose. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a L-fucose and a fucopyranose.
chebi: The pyranose form of <small>L</small>-fucose.
SMILES: O=C(O)[C@](O)(C[C@H]1O[C@]2(O[C@H]([C@@H](/C=C/[C@@H]3O[C@@]4(O[C@H]5[C@H](O)C(=C)[C@@H]([C@@H](O)C[C@@H]([C@H]6O[C@]7(OCCCC7)CC[C@H]6C)C)O[C@@H]5CC4)CC3)C)CC(=C2)C)[C@H](O)CC1)C
InChIKey: QNDVLZJODHBUFM-WFXQOWMNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A polycyclic ether that is produced by several species of dinoflagellates, and is known to accumulate in both marine sponges and shellfish.  A polyketide, polyether derivative of a C<small><sub>38</sub></small> fatty acid, it is one of the primary causes of diarrhetic shellfish poisoning (DSP). It is a potent inhibitor of specific protein phosphatases and is known to have a variety of negative effects on cells.
chembl: OKADAIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: N(=N/c1ccc(C(=N)N)cc1)\Nc2ccc(C(=N)N)cc2
InChIKey: XNYZHCFCZNMTFY-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A triazene derivative that is triazene in which each of the terminal nitrogens is substituted by a 4-carbamimidoylphenyl group.
chembl: DIMINAZENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: OC(CCC[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)[C@@H](O)C[C@@H](C3)O)/CCC2)CC1)C)C)(C)C
InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hydroxycalciol that is calcidiol in which the <em>pro</em>-<i>S</i> hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D<small><sub>3</sub></small>, produced fom calciol <em>via</em> hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol.
chembl: CALCITRIOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C(OC)N/N=C/c1[n+]([O-])c2c(cccc2)[n+](c1)[O-]
InChIKey: OVGGLBAWFMIPPY-WUXMJOGZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CARBADOX is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=C1O[C@@H]2C[C@@]3(O[C@H](/C(=C/C(C)C)/C)[C@@H](C)\C(\C3)=N/OC)O[C@@H](C2)CC=C(C[C@H](C=CC=C4[C@]5([C@H]1C=C([C@@H](O)[C@H]5OC4)C)O)C)C
InChIKey: YZBLFMPOMVTDJY-JLOCULIASA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 1H-Pentazole
SMILES: n1nn[nH]n1
InChIKey: WUHLVXDDBHWHLQ-UHFFFAOYSA-N
Synonyms: 1H-Pentazole, 289-19-0, DTXSID30183092, RefChem:79903, DTXCID40105583, SCHEMBL214011, SCHEMBL220382, Q527709
Theoretical properties:
molecular_formula: HN5
molecular_weight: 71.04 g/mol
exact_mass: 71.02319505 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 67.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pentazole is an aromatic molecule consisting of a five-membered ring with all nitrogen atoms, one of which is bonded to a hydrogen atom. It has the molecular formula HN5. Although strictly speaking a homocyclic, inorganic compound, pentazole has historically been classed as the last in a series of heterocyclic azole compounds containing one to five nitrogen atoms. This set contains pyrrole, imidazole, pyrazole, triazoles, tetrazole, and pentazole.
Compound: Carbon suboxide
SMILES: O=C=C=C=O
InChIKey: GNEVIACKFGQMHB-UHFFFAOYSA-N
Synonyms: Carbon suboxide, 504-64-3, 1,2-Propadiene-1,3-dione, propa-1,2-diene-1,3-dione, 9M2M4H5WEJ, C3O2, CHEBI:30086, DTXSID70198443, C3-O2, RefChem:123572, DTXCID00120934, Carbon oxide (C3O2), O=C=C=C=O, tricarbon dioxide, propadiene-1,3-dione, UNII-9M2M4H5WEJ, carbonyl ketene, 1,3-Allenedione #, GlyTouCan:G57481VS, CARBON SUBOXIDE [MI], SCHEMBL450667, CARBON SUBOXIDE (C3O2), GNEVIACKFGQMHB-UHFFFAOYSA-N, G57481VS, Q411352
Theoretical properties:
molecular_formula: C3O2
molecular_weight: 68.03 g/mol
exact_mass: 67.989829239 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carbon suboxide is a carbon oxide and a member of allenes.
wikipedia: Carbon suboxide, or tricarbon dioxide, is an organic, oxygen-containing chemical compound with formula C3O2 and structure O=C=C=C=O. Its 4 cumulative double bonds make it a cumulene. It is one of the stable members of the series of linear oxocarbons O=Cn=O, which also includes carbon dioxide (CO2) and pentacarbon dioxide (C5O2). Although if carefully purified it can exist at room temperature in the dark without decomposing, it will polymerize under certain situations.
The substance was discovered in 1873 by Benjamin Brodie by subjecting carbon monoxide to an electric current. He claimed that the product was part of a series of "oxycarbons" with formulas Cx+1Ox, namely C2O, C3O2, C4O3, C5O4, …, and to have identified the last two; however, only C3O2 is known. In 1891 Marcellin Berthelot observed that heating pure carbon monoxide at about 550 °C created small amounts of carbon dioxide but no trace of carbon, and assumed that a carbon-rich oxide was created instead, which he named "sub-oxide". He assumed it was the same product obtained by electric discharge and proposed the formula C2O. Otto Diels later stated that the more organic names dicarbonylmethane and dioxallene were also correct.
It is commonly described as an oily liquid or gas at room temperature with an extremely noxious odor.
Compound: Pentanitroaniline
SMILES: O=[N+]([O-])c1c([N+](=O)[O-])c([N+](=O)[O-])c(N)c(c1[N+](=O)[O-])[N+](=O)[O-]
InChIKey: XJYDCCKHUXCATF-UHFFFAOYSA-N
Synonyms: Pentanitroaniline, 2,3,4,5,6-pentanitroaniline, 21985-87-5, BW38Y827XU, Pentanitroaniline (dry), UNII-BW38Y827XU, Pentanitroaniline (dry) [Forbidden], 2,3,4,5,6-Pentanitrobenzenamine, SCHEMBL7861184, DTXSID10894078, XJYDCCKHUXCATF-UHFFFAOYSA-N, Benzenamine, 2,3,4,5,6-pentanitro-, ANILINE, 2,3,4,5,6-PENTANITRO-, Q6138838
Theoretical properties:
molecular_formula: C6H2N6O10
molecular_weight: 318.11 g/mol
exact_mass: 317.98324028 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 255 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pentanitroaniline, sometimes called hexyl, is an explosive organic compound. It is a relatively sensitive explosive (much more so than TNT) that can be used as a base charge for detonators, although it is uncommon in this application.
Pentanitroaniline can be reacted with ammonia in benzene, dichloromethane or another similar solvent to produce triaminotrinitrobenzene (TATB), an insensitive high explosive, used in nuclear bombs and other critical applications.
Pentanitroaniline is regulated by the United States Department of Transportation (DoT) as a "forbidden explosive" that is too dangerous to transport over public thoroughfares or by air.
SMILES: O[C@H]1C=C([C@H](/C=C/C(=C\C=C\C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](O)CC2(C)C)C)\C)\C)\C)/C)C(C1)(C)C)C
InChIKey: KBPHJBAIARWVSC-GFJDXXCQSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Cuscohygrine
SMILES: O=C(C[C@@H]1N(CCC1)C)C[C@H]2N(CCC2)C
InChIKey: ZEBIACKKLGVLFZ-TXEJJXNPSA-N
Synonyms: Cuscohygrine, 454-14-8, meso-Cuscohygrine, (R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone, 93FJ3823VL, 2-Propanone, 1,3-bis(1-methyl-2-pyrrolidinyl)-, (R*,S*)-, CHEBI:27920, DTXSID70894079, 1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one, 1-[(2S)-1-methylpyrrolidin-2-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one, 1-((2R)-1-methylpyrrolidin-2-yl)-3-((2S)-1-methylpyrrolidin-2-yl)propan-2-one, 1-((2S)-1-methylpyrrolidin-2-yl)-3-((2R)-1-methylpyrrolidin-2-yl)propan-2-one, RefChem:128958, DTXCID301324121, 1-((R)-1-Methylpyrrolidin-2-yl)-3-((S)-1-methylpyrrolidin-2-yl)propan-2-one, 2-Propanone,1-[(2R)-1-methyl-2-pyrrolidinyl]-3-[(2S)-1-methyl-2-pyrrolidinyl]-, rel-, Bellaradin, Bellaradine, 1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone, Cuskhygrin, UNII-93FJ3823VL, CUSCOHYGRINE [MI], CUSCOHYGRINE, MESO-, CUSCOHYGRINE [WHO-DD], SCHEMBL336171, 1,3-bis(1-methylpyrrolidin-2-yl)acetone, NS00094169, G83454, Q3007886, 2-PROPANONE, 1-((2R)-1-METHYL-2-PYRROLIDINYL)-3-((2S)-1-METHYL-2-PYRROLIDINYL)-, REL-
Theoretical properties:
molecular_formula: C13H24N2O
molecular_weight: 224.34 g/mol
exact_mass: 224.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cuscohygrine is a pyrrolidine alkaloid and a N-alkylpyrrolidine.
wikipedia: Cuscohygrine is a bis N-methyl pyrrolidine alkaloid found in coca plants. It can also be extracted from plants of the family Solanaceae, including Atropa belladonna (deadly nightshade) and various Datura species. Cuscohygrine usually occurs along with other, more potent alkaloids such as atropine or cocaine.
Cuscohygrine, along with the related metabolite hygrine, was first isolated by Carl Liebermann in 1889 as an alkaloid accompanying cocaine in coca leaves (also known as Cusco-leaves).
Cuscohygrine is an oil that can be distilled without decomposition only in vacuum. It is soluble in water. It also forms a crystalline trihydrate which melts at 40–41 °C.