JAZL/ChemGist-CHON huggingface dataset:
Compound: Capsidiol
SMILES: O[C@H]1C2=CC[C@@H](C(=C)C)C[C@@]2([C@H](C)[C@@H](C1)O)C
InChIKey: BXXSHQYDJWZXPB-OKNSCYNVSA-N
Synonyms: Capsidiol, 37208-05-2, 1O869T5P54, CHEBI:28283, DTXSID50190703, (1R,3R,4S,4aR,6R)-6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol, (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol 1beta,3alpha,4betaH-eremophila-9,11-diene-1,3-diol, (+)-Capsidiol, RefChem:573807, DTXCID50113194, 1,3-Naphthalenediol, 1,2,3,4,4a,5,6,7-octahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (1R,3R,4S,4aR,6R)-, (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol, (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol, UNII-1O869T5P54, SCHEMBL447467, LMPR0103250002, NS00120572, C09627, Q4162599, 1beta,3alpha,4betaH-eremophila-9,11-diene-1,3-diol, 1,3-Naphthalenediol, 1,2,3,4,4a,5,6,7-octahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (1R-(1alpha,3beta,4beta,4aalpha,6alpha))-
Theoretical properties:
molecular_formula: C15H24O2
molecular_weight: 236.35 g/mol
exact_mass: 236.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Capsidiol is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene bearing additional 1beta- and 3alpha-hydroxy substituents. It is a phytoalexin produced in Nicotiana and Capsicum plant species in response to pathogen attack. It has a role as an antifungal agent and a plant metabolite. It is a member of octahydronaphthalenes, a sesquiterpene phytoalexin and an eremophilane sesquiterpenoid. It is functionally related to a (+)-5-epi-aristolochene.
chebi: An eremophilane sesquiterpenoid that is (+)-5-<em>epi</em>-aristolochene bearing additional 1β- and 3α-hydroxy substituents. It is a phytoalexin produced in <em>Nicotiana</em> and <em>Capsicum</em> plant species in response to pathogen attack.
wikipedia: Capsidiol is a terpenoid compound that accumulates in tobacco Nicotiana tabacum and chili pepper Capsicum annuum in response to fungal infection. Capsidiol is categorized under the broad term of phytoalexin, a class of low molecular weight plant secondary metabolites that are produced during infection.  Phytoalexins are also characterized as a part of a two pronged response to infection which involves a short term response consisting of production of free radicals near the site of infection and a long term response involving the production of hormones and an increase in enzymes to biosynthesize phytoalexins such as capsidiol.
SMILES: O=C1OC2C3=C([C@@H]4[C@]56C(C)=C[C@H]([C@@H]4[C@H]3[C@](O)(C)CC[C@H]2C1C)[C@H]5[C@@](O)(CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)C)C
InChIKey: PZHWYURJZAPXAN-TWNKXYNQSA-N
Theoretical properties:
molecular_formula: C30H40O6
molecular_weight: 496.6 g/mol
exact_mass: 496.28248899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 36
topological_polar_surface_area: 93.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A dimeric sesquiterpene lactone that is produced by the plant <em>Artemisia absinthium</em> (Wormwood). The bitter tasting constituent of Absinthe.
Compound: JUVABIONE
SMILES: O=C(OC)C1=CC[C@H]([C@@H](CC(=O)CC(C)C)C)CC1
InChIKey: IIWNDLDEVPJIBT-OLZOCXBDSA-N
Synonyms: JUVABIONE, (+)-Juvabione, 17904-27-7, NG8LD2D5B4, DTXSID30858798, methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate, methyl (4R)-4-((1R)-1,5-dimethyl-3-oxo-hexyl)cyclohexene-1-carboxylate, methyl (4R)-4-((2R)-6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylate, methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hexyl]cyclohexene-1-carboxylate, RefChem:150661, DTXCID30809548, C09693, AC1L9CPT, CPD-8837, (+/-)-Juvabione, Juvabione, (+/-)-, SureCN2199849, B4Q97L4JF8, CHEBI:6095, SCHEMBL2199849, (4R,1'R)-(+)-Juvabione, methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohex-1-ene-1-carboxylate, Q10861158, methyl(4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate, rel-Methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxohexyl]-1-cyclohexene-1-carboxylate, 1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxohexyl)-, methyl ester, (1R,4R)-(+)-, 1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxohexyl)-, methyl ester, (R*,R*)-(+/-)-, 1-CYCLOHEXENE-1-CARBOXYLIC ACID, 4-(1,5-DIMETHYL-3-OXOHEXYL)-, METHYL ESTER, (R-(R*,R*))-, 1-Cyclohexene-1-carboxylic acid, 4-[(1R)-1,5-dimethyl-3-oxohexyl]-, methyl ester, (4R)-rel-, 17015-46-2
Theoretical properties:
molecular_formula: C16H26O3
molecular_weight: 266.38 g/mol
exact_mass: 266.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 19
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Juvabione is a sesquiterpenoid.
wikipedia: Juvabione, historically known as the paper factor, is the methyl ester of todomatuic acid. Both are sesquiterpenes (C15) found in the wood of true firs of the genus Abies. They occur naturally as part of a mixture of sesquiterpenes based upon the bisabolane scaffold. Sesquiterpenes of this family are known as insect juvenile hormone analogues (IJHA) because of their ability to mimic juvenile activity in order to stifle insect reproduction and growth. These compounds play important roles in conifers as the second line of defense against insect induced trauma and fungal pathogens.
Compound: Elenolic acid
SMILES: O=C(OC)C1=CO[C@@H](C)[C@H]([C@@H]1CC(=O)O)C=O
InChIKey: MQFAJBBHEYTHKF-BIIVOSGPSA-N
Synonyms: Elenolic acid, 34422-12-3, ELENAIC ACID, 2-[(2S,3S,4S)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid, 5C9M8PFI8E, DTXSID30188002, 3-Formyl-3,4-dihydro-5-(methoxycarbonyl)-2-methyl-2H-pyran-4-acetic acid, 2H-Pyran-4-acetic acid, 3-formyl-3,4-dihydro-5-(methoxycarbonyl)-2-methyl-, (2S,3S,4S)-, 2H-Pyran-4-acetic acid, 3-formyl-3,4-dihydro-5-(methoxycarbonyl)-2-methyl-, (2S-(2alpha,3alpha,4beta))-, 2-((2S,3S,4S)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid, RefChem:136478, DTXCID20110493, 2-(3-formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid, Elenolic Acid (>90%), UNII-5C9M8PFI8E, Elenolic Acid (>90per cent), SCHEMBL14235421, MFCD03427296, Glutaric acid, 3-(1-formylpropenyl)-2-(hydroxymethylene)-, 1-methyl ester, FF71925, Q2635498, [(2S,3S,4S)-3-Formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid, (2S,3S,4S)-3-FORMYL-3,4-DIHYDRO-5-(METHOXYCARBONYL)-2-METHYL-2H-PYRAN-4-ACETIC ACID, 2-((2S,3S,4S)-3-formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid, 2H-PYRAN-4-ACETIC ACID, 3-FORMYL-3,4-DIHYDRO-5-(METHOXYCARBONYL)-2-METHYL-, (2S-(2.ALPHA.,3.ALPHA.,4.BETA.))-
Theoretical properties:
molecular_formula: C11H14O6
molecular_weight: 242.22 g/mol
exact_mass: 242.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 89.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Elenolic acid is a component of olive oil and olive leaf extract.  It can be considered as a marker for maturation of olives.
It is a subunit of oleuropein, a bitter chemical compound found in olives and the leaves of the olive tree, alongside closely related compounds such as 10-hydroxyoleuropein, ligstroside and 10-hydroxyligstroside, are tyrosol esters of elenolic acid.
Compound: SCHEMBL509396
SMILES: O=C(OC)C1=COC(C)C(C1CC(=O)O)C=O
InChIKey: MQFAJBBHEYTHKF-UHFFFAOYSA-N
Synonyms: SCHEMBL509396, CHEBI:174252, 2-(3-ormyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid, 3-Formyl-3,4-dihydro-5-(methoxycarbonyl)-2-methyl-2H-pyran-4-acetic acid, 9CI
Theoretical properties:
molecular_formula: C11H14O6
molecular_weight: 242.22 g/mol
exact_mass: 242.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 89.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Elenaic acid is a dicarboxylic acid.
Compound: Ammonium cyanide
SMILES: N#[C-].[NH4+]
InChIKey: ICAIHGOJRDCMHE-UHFFFAOYSA-O
Synonyms: Ammonium cyanide, 12211-52-8, 898Y75UR3N, DTXSID00153500, RefChem:112148, DTXCID5075991, azanium;cyanide, UNII-898Y75UR3N, Ammonium cyanide ((NH4)(CN)), Ammonium cyanide((NH4)(CN)) (9CI), Q420692
Theoretical properties:
molecular_formula: CH4N2
molecular_weight: 44.056 g/mol
exact_mass: 44.037448136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 24.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Ammonium cyanide is an unstable inorganic compound with the chemical formula NH4CN. It is the ammonium salt of hydrogen cyanide. It consists of ammonium cations NH+4 and cyanide anions CN−. Its structural formula is [NH4]+[C≡N]−.
Compound: PNU-22394
SMILES: n1(c2c(cccc2)c3c1CCNCC3)C
InChIKey: ZBXDOQWPGBISAR-UHFFFAOYSA-N
Synonyms: PNU-22394, J7HPJ854EA, 1,2,3,4,5,6-Hexahydro-6-methylazepino(4,5-b)indole, Azepino(4,5-b)indole, 1,2,3,4,5,6-hexahydro-6-methyl-, 1,2,3,4,5,6-Hexahydro-6-methylazepino[4,5-b]indole, RefChem:174969, 15923-78-1, 6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole, UNII-J7HPJ854EA, CHEMBL6557, 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole, 6-Methyl-1,2,3,4,5,6-hexahydro-azepino[4,5-b]indole, 6-Methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole hydrochloride, SCHEMBL5364550, SCHEMBL29388570, CHEBI:92297, DTXSID001028489, BDBM50130095, Q7119897, BRD-K16551401-003-01-8, BRD-K16551401-003-02-6, BRD-K16551401-003-03-4
Theoretical properties:
molecular_formula: C13H16N2
molecular_weight: 200.28 g/mol
exact_mass: 200.131348519 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 17 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is an organic heterobicyclic compound and an organonitrogen heterocyclic compound.
chembl: PNU-22394 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: PNU-22394, or PNU-22394A, also known as U-22394A, as well as 6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole, is a serotonin 5-HT2 receptor agonist of the ibogalog family which was studied as an appetite suppressant and antipsychotic but was never marketed. As an ibogalog, PNU-22394 is a cyclized tryptamine and a simplified ibogaine analogue.
Compound: CHEBI:6949
SMILES: O=C1[C@@]2(O)C3=COc4cc(O)ccc4[C@H]3C(C)(C)C5[C@H]2[C@@H](O)C(C1)(O)C5
InChIKey: RJKLDOLOCIQYFS-NZSIPYHHSA-N
Synonyms: CHEBI:6949, C08831
Theoretical properties:
molecular_formula: C20H22O6
molecular_weight: 358.4 g/mol
exact_mass: 358.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 26
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Miroestrol is an organic heterotricyclic compound and an organooxygen compound.
wikipedia: Indene is an aromatic, polycyclic hydrocarbon with chemical formula C9H8.  It is composed of a benzene ring fused with a cyclopentene ring.  This flammable liquid is colorless although samples often are pale yellow.  The principal industrial use of indene is in the production of indene/coumarone thermoplastic resins. Substituted indenes and their closely related indane derivatives are important structural motifs found in many natural products and biologically active molecules, such as sulindac.
Compound: RACEMORAMIDE
SMILES: O=C(N1CCCC1)C(c2ccccc2)(c3ccccc3)C(CN4CCOCC4)C
InChIKey: INUNXTSAACVKJS-UHFFFAOYSA-N
Synonyms: RACEMORAMIDE, Racemoramida, Racemoramidum, 545-59-5, Racemoramidum [INN-Latin], Racemoramida [INN-Spanish], UNII-L3J8QT828G, Racemoramide [INN:BAN:DCF], IDS-NR-002, L3J8QT828G, R 610, EINECS 208-893-0, RACEMORAMIDE [INN], R-610, DTXSID50859343, (+-)-1-(3-Methyl-4-morpholino-2,2-diphenylbutylpyrrolidine, (+-)-3-Methyl-4-morpholino-2,2-diphenyl-1-(1-pyrrolidinyl)butanon, Racemoramidum (INN-Latin), Racemoramida (INN-Spanish), Pyrrolidine, 1-(3-methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl)-, RefChem:178503, DTXCID90197317, PYRROLIDINE, 1-(3-METHYL-4-(4-MORPHOLINYL)-1-OXO-2,2-DIPHENYLBUTYL)-, (+-)-, 208-893-0, Dimorlin, Dauran, Jetrium R, MCP 875, Racemoramid, DL-moramide, d-Moramid(e), SCHEMBL548434, CHEMBL431928, DEA No. 9645, Pyrrolidine, 1-(2,2-diphenyl-3-methyl-4-morpholinobutyryl)-, (+)-, BDBM85033, CHEBI:231311, NSC_9648, 3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one, PDSP1_000115, PDSP2_000115, CAS_357-56-2, M. C. P. 875, NS00005504, L000882, Q7279008, (+)-N-(3-Methyl-4-morpholino-2,2-diphenylbutryl)pyrrolidine, (+-)-4-(2-Methyl-4-oxo-3,3-diphenyl-4-(1-pyrrolidinyl)butyl)morpholine, 3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one, Pyrrolidine, 1-(3-methyl-4-morpholino-2,2-diphenylbutyryl)-, (+)-, 4-[2-Methyl-4-oxo-3,3-diphenyl-4-(1-pyrrolidinyl)butyl]morpholine-, (S)-, PYRROLIDINE, 1-(3-METHYL-4-(4-MORPHOLINYL)-1-OXO-2,2-DIPHENYLBUTYL)-, (+/-)-, Pyrrolidine, 1-[3-methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl]-, (.+/-.)-
Theoretical properties:
molecular_formula: C25H32N2O2
molecular_weight: 392.5 g/mol
exact_mass: 392.246378268 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 32.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Racemoramide is a diarylmethane.
chembl: RACEMORAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Racemoramide (INN, BAN), or simply moramide, is an opioid analgesic and a racemic mixture of the substances dextromoramide (the active component) and levomoramide (which is inactive), two enantiomers of a chiral molecule.
Racemoramide is itself controlled; in the United States it is under Schedule I as a Narcotic with an ACSCN of 9645 and a zero annual aggregate manufacturing quota as of 2014. Its salts are the bitartrate (free base conversion ratio 0.723) and dihydrochloride (0.843)
Moramide intermediate is listed separately as a Schedule II Narcotic controlled substance (ACSCN 9802), also with a zero quota.
Compound: 2-METHYLPENTANE
SMILES: C(CCC)(C)C
InChIKey: AFABGHUZZDYHJO-UHFFFAOYSA-N
Synonyms: 2-METHYLPENTANE, 107-83-5, Pentane, 2-methyl-, 2-Methyl pentane, 1,1-Dimethylbutane, Dimethylpropylmethane, 2-Methyl-pentane, 49IB0U6MLD, DTXSID4029143, NSC-66496, KYOWASOL C 600M, KYOWAZOL C 600, DTXCID509143, RefChem:88359, 203-523-4, Isohexane, 73513-42-5, SOLVENT DEGREASER, Methyl pentane, 43133-95-5, MFCD02179311, iso-hexane, 2-Methylpentane, analytical standard, Pentane, methyl-, HSDB 1125, EINECS 203-523-4, NSC 66496, UNII-49IB0U6MLD, i-hexane, AI3-28851, MFCD00009406, 2-Methylpentane, 5.0%, SCHEMBL2701, SCHEMBL4635, SCHEMBL7147, 2-Methylpentane, >=99%, Hexanes, Environmental Grade, SCHEMBL23707, SCHEMBL24178, SCHEMBL24330, SCHEMBL29675, SCHEMBL29676, SCHEMBL93184, SCHEMBL99167, Hexanes, (60% n-hexane), CHEMBL30909, SCHEMBL210738, SCHEMBL283665, SCHEMBL283973, SCHEMBL439078, SCHEMBL1005818, SCHEMBL1006848, SCHEMBL1192416, SCHEMBL1192480, SCHEMBL1192903, SCHEMBL1193142, SCHEMBL1193515, SCHEMBL1278165, SCHEMBL2466856, SCHEMBL2487739, SCHEMBL3104684, SCHEMBL3107782, SCHEMBL4394854, SCHEMBL4638523, SCHEMBL4952110, SCHEMBL5704778, SCHEMBL9371530, 2-METHYLPENTANE [HSDB], CHEBI:88374, (CH3)2CH(CH2)2CH3, NSC66496, Tox21_200470, WLN: 3Y1 & 1, 2-Methylpentane, >=95.0% (GC), AKOS015907782, MSK001671-100M, MSK001671-1000M, NCGC00248641-01, NCGC00258024-01, CAS-107-83-5, Isohexane Solution in Methanol, 100ug/mL, Isohexane Solution in Methanol, 1000ug/mL, M0382, NS00005206, Q209445, Isohexane (mixture of isomeric branched chain Hexanes), ASTM Method D5191 Vapor Pressure - 46.7 kPa (6.77 psi), InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H, Isohexane, mixture of isomeric branched chain hexanes, < 5% n-hexane
Theoretical properties:
molecular_formula: C6H14
molecular_weight: 86.18 g/mol
exact_mass: 86.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
boiling_point: 140.5 °F at 760 mmHg (USCG, 1999)
melting_point: -244.6 °F (USCG, 1999)
density: 0.653 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: In water, 14 mg/L
flash_point: -20 °F (USCG, 1999)
vapor_pressure: 310.2 mmHg (USCG, 1999)
Descriptions:
pubchem: 2-methylpentane is an alkane.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Methylpentane, trivially known as isohexane, is a branched-chain alkane with the molecular formula C6H14. It is a structural isomer of hexane composed of a methyl group bonded to the second carbon atom in a pentane chain.
As of early 1990s, it was present in American and European gasoline in small amounts, and by 2011 its share in US gas varied between 2 and 8%. Using a quantitative structure-activity relationship (QSAR) prediction model, 2-Methylpentane has a research octane number (RON) of 75, motor octane number (MON) of 77, and cetane number (CN) of 29.
Compound: 37830-21-0
SMILES: O=C(OC1CCN(C)CC1)C(O)(c2ccccc2)C3CCCC3
InChIKey: DZFJGXMHIMAYMW-UHFFFAOYSA-N
Synonyms: 37830-21-0, 1-Methyl-4-piperidyl cyclopentylphenyl glycolate, 90H2V46IP4, MANDELIC ACID, alpha-CYCLOPENTYL-, 1-METHYL-4-PIPERIDYL ESTER, RefChem:1055816, 1-Methyl-4-piperidinyl alpha-cyclopentyl-alpha-hydroxybenzeneacetate, N-Methyl-4-piperidyl cyclopentylphenylglycolate, EA 3443, Mandelic acid, .alpha.-cyclopentyl-, 1-methyl-4-piperidyl ester, Benzeneacetic acid, .alpha.-cyclopentyl-.alpha.-hydroxy-, 1-methyl-4-piperidinyl ester, BRN 0304134, UNII-90H2V46IP4, Benzeneacetic acid, alpha-cyclopentyl-alpha-hydroxy-, 1-methyl-4-piperidinyl ester, 4-21-00-00046 (Beilstein Handbook Reference), SCHEMBL4298699, DTXSID50958860, DZFJGXMHIMAYMW-UHFFFAOYSA-N, 1-Methyl-4-piperidyl cyclopentylphenylglycolate, Q5322469, 1-methylpiperidin-4-yl cyclopentyl(hydroxy)phenylacetate, 1-Methylpiperidin-4-yl cyclopentyl(hydroxy)(phenyl)acetate, (1-Methylpiperidin-4-yl)2-cyclopentyl-2-hydroxy-2-phenylacetate
Theoretical properties:
molecular_formula: C19H27NO3
molecular_weight: 317.4 g/mol
exact_mass: 317.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: EA-3443 is a potent and long lasting anticholinergic deliriant drug, related to the chemical warfare agent 3-Quinuclidinyl benzilate (QNB). It was developed under contract to Edgewood Arsenal during the 1960s as part of the US military chemical weapons program, during research to improve upon the properties of earlier agents such as QNB.
The main advantages of EA-3443 were not only increased potency over QNB, but also a significantly improved central to peripheral effects ratio. Anticholinergic drugs produce both incapacitating deliriant effects through action in the brain, and a variety of distinctive physical symptoms such as dry mouth, dilated pupils, blurred vision and hot flushed skin, all of which together comprise the "anticholinergic syndrome" which is generally easy for doctors to diagnose. EA-3443 however is mainly selective for the brain, and when administered in a narrow dose range of around 0.3 mg can produce the central effects of confusion, hallucinations and amnesia, but without producing significant physical symptoms, which was predicted to make poisoning with EA-3443 much more difficult to diagnose and treat. However, despite these advantages, EA-3443 was never researched to the same extent as QNB or manufactured in bulk, and research into EA-3443 was discontinued along with the rest of the US chemical weapons program in the mid-1970s.
Compound: PCMG
SMILES: O=C(OC1CCN(C)CC1)C(O)(C#CC)C2CCCC2
InChIKey: GKCPDYHGDHCIJL-UHFFFAOYSA-N
Synonyms: PCMG, 53034-67-6, DTXSID30967536, Cyclopentaneacetic acid, alpha-hydroxy-alpha-1-propynyl-, 1-methyl-4-piperidinyl ester, N-methyl-4-piperidyl cyclopentylmethylethynylglycollate, 1-Methyl-4-piperidinyl alpha-hydroxy-alpha-1-propyn-1-ylcyclopentaneacetate, RefChem:907685, DTXCID101395132, N-Methyl-4-piperidyl cyclopentyl-(1-propynyl)glycolate, TNG83KQW4H, CAR-302,196, (1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxypent-3-ynoate, UNII-TNG83KQW4H, SCHEMBL29928938, CAR302196, CAR-302196, Q5008784, N-METHYL-4-PIPERIDYL CYCLOPENTYLMETHYLETHYNYLGLYCOLATE, 1-METHYLPIPERIDIN-4-YL 2-CYCLOPENTYL-2-HYDROXYPENT-3-YNOATE, 1-METHYL-4-PIPERIDINYL .ALPHA.-HYDROXY-.ALPHA.-1-PROPYN-1-YLCYCLOPENTANEACETATE, CYCLOPENTANEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-1-PROPYN-1-YL-, 1-METHYL-4-PIPERIDINYL ESTER, CYCLOPENTANEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-1-PROPYNYL-, 1-METHYL-4-PIPERIDINYL ESTER
Theoretical properties:
molecular_formula: C16H25NO3
molecular_weight: 279.37 g/mol
exact_mass: 279.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 20
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: CAR-302,196 (also known as PCMG or just by its code number 302196) is a moderately potent and relatively short lasting anticholinergic deliriant drug, related to the chemical warfare agent 3-Quinuclidinyl benzilate (QNB). It was developed under contract to Edgewood Arsenal during the 1960s as part of the US military chemical weapons program, during research to improve upon the properties of earlier agents such as QNB.
CAR-302,196 was found to be only around 1/4 the potency of QNB, but its onset of action was much faster at only a few minutes, and the duration far shorter at only 2–3 hours. A fast-acting and short-lasting anticholinergic drug was felt to be more desirable for some applications.