JAZL/ChemGist-CHON huggingface dataset:
Compound: Duroquinone
SMILES: O=C1C(=C(C(=O)C(=C1C)C)C)C
InChIKey: WAMKWBHYPYBEJY-UHFFFAOYSA-N
Synonyms: Duroquinone, 527-17-3, Tetramethyl-1,4-benzoquinone, 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione, Tetramethyl-p-benzoquinone, Tetramethylquinone, 2,3,5,6-Tetramethyl-1,4-benzoquinone, Tetramethyl-p-quinone, 2,3,5,6-Tetramethyl-p-benzoquinone, 2,3,5,6-Tetramethylbenzoquinone, p-Benzoquinone, tetramethyl-, p-Benzoquinone, 2,3,5,6-tetramethyl-, 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetramethyl-, DTXSID50200659, NSC-2068, X0Q8791R69, CHEBI:42023, RefChem:136012, DTXCID30123150, 208-409-8, tetramethylbenzoquinone, NSC 2068, MFCD00001604, p-Benzoquinone, tetramethyl-, semiquinone, 2,3,5,6-tetramethyl-2,5-cyclohexadiene-1,4-dione, 2,3,5,6-Tetramethylbenzo-1,4-quinone, 2,3,5,6-tetramethyl-[1,4]benzoquinone, CCRIS 2989, EINECS 208-409-8, tetramethylcyclohexa-2,5-diene-1,4-dione, AI3-61045, UNII-X0Q8791R69, Duroquinone, 97%, tetramethyl benzoquinone, DUROQUINONE [MI], SCHEMBL58325, 2,5,6-Tetramethylbenzoquinone, CHEMBL151604, orb3023810, SCHEMBL23305025, NSC2068, 2,5,6-Tetramethyl-p-benzoquinone, HMS1667I20, p-Benzoquinone,3,5,6-tetramethyl-, STL356801, 2,5,6-Tetramethyl-1,4-benzoquinone, AKOS004903738, 2,4-dione, 2,3,5,6-tetramethyl-, DB01927, AC-27924, AS-67719, SY051484, 2,3,5,6-Tetramethylbenzo-1,4-quinone #, CS-0153601, NS00032563, ST45022058, D70252, F321560, Q2423089, Duroquinone, Standard for quantitative NMR, TraceCERT(R), InChI=1/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H
Theoretical properties:
molecular_formula: C10H12O2
molecular_weight: 164.20 g/mol
exact_mass: 164.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00288 [mmHg]
Descriptions:
pubchem: Duroquinone is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups.
chebi: A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups.
chembl: DUROQUINONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Duroquinone is an organic oxidant (C6(CH3)4O2). It is related to 1,4-benzoquinone by replacement of four H centres with methyl (Me) groups.  The C10O2 core of this molecule is planar with two pairs of C=O and C=C bonds.
The compound is produced via nitration of durene (1,2,4,5-tetramethylbenzene) followed reduction to the diamine and then oxidation.
A derived organoiron compound (η2,η2-C6(CH3)4O2)Fe(CO)3 is obtained by the carbonylation of 2-butyne in the presence of iron pentacarbonyl.
The molecule has been mentioned in the popular press as a component of a "nano brain".
Duroquinone was observed in a degradation products generated from pyrolysis of α-Tocopheryl acetate.
Compound: Buflomedil
SMILES: O=C(c1c(OC)cc(OC)cc1OC)CCCN2CCCC2
InChIKey: OWYLAEYXIQKAOL-UHFFFAOYSA-N
Synonyms: Buflomedil, 55837-25-7, Buflomedilum, 4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone, V7I71DQ432, DTXSID5022697, 4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one, blufomedil, bufomedil, RefChem:121854, DTXCID902697, C04AX20, 259-851-3, 2,4,6-trimethoxyphenyl-3-pyrrolidine propyl ketone, 1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-, 4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one, 2',4',6'-Trimethoxy-4-(1-pyrrolidinyl)butyrophenone, CHEMBL188921, Buflomedil (INN), BUFLOMEDIL [INN], Buflomedilum [INN-Latin], Buflomedil [INN:BAN:DCF], NCGC00016831-01, EINECS 259-851-3, CAS-35543-24-9, UNII-V7I71DQ432, BUFLOMEDIL [MI], Prestwick0_000426, Prestwick1_000426, Prestwick2_000426, Prestwick3_000426, BUFLOMEDIL [WHO-DD], BSPBio_000412, SCHEMBL150905, SPBio_002351, BPBio1_000454, orb1710724, CHEBI:94538, HY-B0484A, BDBM50170664, T0317L, AKOS015967520, DB13510, NCGC00016831-02, NCGC00016831-04, NCGC00164382-01, AC-11046, DA-71806, SBI-0207020.P001, CS-0013450, NS00000498, ST51014921, D07176, E79447, Q417862, BRD-K19462402-003-03-0, BRD-K19462402-003-13-9, BRD-K19462402-003-23-8, BRD-K19462402-003-24-6, 4-pyrrolidinyl-1-(2,4,6-trimethoxyphenyl)butan-1-one, 4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone #, 4-Pyrrolidin-1-yl-1-(2,4,6-trimethoxy-phenyl)-butan-1-one, 4-pyrrolidin-1-yl-1-[2,4,6-tris(methyloxy)phenyl]butan-1-one
Theoretical properties:
molecular_formula: C17H25NO4
molecular_weight: 307.4 g/mol
exact_mass: 307.17835828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 22
topological_polar_surface_area: 48 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone is an aromatic ketone.
chembl: BUFLOMEDIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Buflomedil, sold under the brand name Loftyl, is a vasoactive drug used to treat claudication or the symptoms of peripheral arterial disease.  It is currently not approved by the Food and Drug Administration (FDA) for use in the United States.
Compound: Octyl 3,4-dihydroxybenzoate
SMILES: O=C(OCCCCCCCC)c1cc(O)c(O)cc1
InChIKey: BPRDKTKLZBOBGP-UHFFFAOYSA-N
Synonyms: Octyl 3,4-dihydroxybenzoate, 1152-47-2, Benzoic acid, 3,4-dihydroxy-, octyl ester, CHEMBL117448, SCHEMBL2937491, SCHEMBL30034725, DTXSID10435006, BDBM50486239, 3,4-Dihydroxy-benzoic acid octyl ester
Theoretical properties:
molecular_formula: C15H22O4
molecular_weight: 266.33 g/mol
exact_mass: 266.15180918 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 19
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: OCTYL 3,4-DIHYDROXYBENZOATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Dodecyl gallate
SMILES: O=C(OCCCCCCCCCCCC)c1cc(O)c(O)c(c1)O
InChIKey: RPWFJAMTCNSJKK-UHFFFAOYSA-N
Synonyms: Dodecyl gallate, Lauryl gallate, 1166-52-5, Dodecyl 3,4,5-trihydroxybenzoate, Nipagallin LA, Progallin LA, BENZOIC ACID, 3,4,5-TRIHYDROXY-, DODECYL ESTER, Gallic acid, dodecyl ester, Gallic acid, lauryl ester, antioxidant E 312, antioxidant E-312, E 312 antioxidant, E-312 antioxidant, Lauryl 3,4,5-trihydroxybenzoate, Dodecylester kyseliny gallove, DTXSID0048189, E312, 3,4,5-Trihydroxybenzoic acid, dodecyl ester, NSC-133463, INS NO.312, 45612DY463, DTXCID5028164, INS-312, E-312, RefChem:135496, 214-620-6, n-Dodecyl gallate, GALLIC ACID LAURYL ESTER, MFCD00002195, NSC 133463, Gallic acid-dodecyl ester, Gallic acid n-dodecyl ester, nipagallinla, CHEMBL16121, Lauryl Gallate(Dodecyl Gallate), NSC133463, Gallic Acid Dodecyl Ester, n-dodecylgallate, CAS-1166-52-5, CCRIS 5568, EINECS 214-620-6, Dodecylester kyseliny gallove [Czech], BRN 2701981, dodecylgallat, UNII-45612DY463, Dodecyl gallate CRS, Dodecyl gallate (Standard), SCHEMBL36820, Gallic acid, n-dodecyl ester, 149030-04-6, 4-10-00-02006 (Beilstein Handbook Reference), BIDD:ER0314, Lauryl 3,5-trihydroxybenzoate, orb1306583, orb3139593, WLN: QR BQ CQ EVO12, DODECYL GALLATE [MART.], MSK2325, CHEBI:175304, Dodecyl-3,4,5-trihydroxybenzoate, Gallic acid, dodecyl ester (8CI), DODECYL ESTER OF GALLIC ACID, Tox21_202724, Tox21_303487, BDBM50093887, s6229, AKOS001482340, DODECYL GALLATE [EP MONOGRAPH], FL33333, GS-3008, HY-124082R, NCGC00257297-01, NCGC00260272-01, SY048252, DB-108599, HY-124082, 3,4,5-Trihydroxy-benzoic acid dodecyl ester, Benzoic acid,4,5-trihydroxy-, dodecyl ester, CS-0084125, G0015, Lauryl gallate, analytical reference material, NS00013651, ST50826966, D70249, Lauryl gallate, antioxidant, >=99.0% (HPLC), F242205, Q418209, Dodecyl gallate, European Pharmacopoeia (EP) Reference Standard, N-DODECYL (OR LAURYL) ESTER OF 3,4,5-TRIHYDROXYBENZOIC ACID
Theoretical properties:
molecular_formula: C19H30O5
molecular_weight: 338.4 g/mol
exact_mass: 338.20932405 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 13
heavy_atom_count: 24
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: Between 95 °C and 98 °C after drying at 90 °C for six hours
solubility: Insoluble in water, freely soluble in ethanol and ether
Descriptions:
pubchem: Dodecyl gallate is a gallate ester.
chembl: DODECYL GALLATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dodecyl gallate, or lauryl gallate, is the ester of dodecanol and gallic acid.  As a food additive it is used under the E number E312 as an antioxidant and preservative.
Compound: Vernakalant
SMILES: O([C@H]1[C@H](N2C[C@H](O)CC2)CCCC1)CCc3cc(OC)c(OC)cc3
InChIKey: VBHQKCBVWWUUKN-KZNAEPCWSA-N
Synonyms: Vernakalant, 794466-70-9, (3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol, 9G468C8B13, (3R)-1-((1R,2R)-2-(2-(3,4-dimethoxyphenyl)ethoxy)cyclohexyl)pyrrolidin-3-ol, DTXSID60229659, 3-Pyrrolidinol, 1-((1R,2R)-2-(2-(3,4-dimethoxyphenyl)ethoxy)cyclohexyl)-, (3R)-, vernakalantum, (3r)-1-{(1r,2r)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl}pyrrolidin-3-ol, RefChem:193993, C01BG11, DTXCID60152150, 616-691-2, Vemakalant, (3r)-1-[(1r,2r)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-pyrrolidinol, Vernakalant [INN], Vernakalant [INN:BAN], UNII-9G468C8B13, MFCD16038313, VERNAKALANT [MI], VERNAKALANT [WHO-DD], SCHEMBL410062, orb1678993, CHEMBL2111112, CHEBI:135956, VBHQKCBVWWUUKN-KZNAEPCWSA-N, GLXC-10779, EX-A2465, EBC-26687, AKOS027326205, CS-0276, DB06217, NCGC00378872-01, AC-35850, AS-56235, HY-14182, NS00038039, EN300-18166971, Q665725, BRD-K19741547-003-01-7, (R)-1-((1R,2R)-2-(3,4-Dimethoxyphenethoxy)cyclohexyl)pyrrolidin-3-ol, (r,r)-1-{2-[2-(3,4-dimethoxy-phenyl)-ethoxy]-cyclohexyl}-pyrrolidin-3-(r)-ol
Theoretical properties:
molecular_formula: C20H31NO4
molecular_weight: 349.5 g/mol
exact_mass: 349.22530847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Vernakalant is an alcohol and a member of phenols.
chembl: VERNAKALANT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Vernakalant, sold under the brand name Brinavess, is a class III antiarrhythmic drug for the acute conversion of atrial fibrillation, in form of an intravenous infusion. It has been approved for use in the European Union and the United Kingdom since 2010. The US Food and Drug Administration denied approval in 2008 and 2019.
Compound: RefChem:947931
SMILES: O1C(O)([C@H](O)[C@@H]([C@@H]1C)O)CO
InChIKey: CJJCPDZKQKUXSS-JMSAOHGTSA-N
Synonyms: RefChem:947931, GlyTouCan:G08912TJ, G08912TJ, SCHEMBL160413
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: 1
heavy_atom_count: 11
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: N,O-Dimethylhydroxylamine
SMILES: O(NC)C
InChIKey: KRKPYFLIYNGWTE-UHFFFAOYSA-N
Synonyms: N,O-Dimethylhydroxylamine, 1117-97-1, N-METHOXYMETHYLAMINE, O,N-Dimethylhydroxylamine, Methoxymethylamine, Methylmethoxyamine, Methylamine, N-methoxy-, N-Methoxy-N-methylamine, Hydroxylamine, N,O-dimethyl-, Methoxyamine, N-methyl-, 783670HYEO, DTXSID5051577, RefChem:830246, DTXCID9030129, 214-255-2, N-methoxymethanamine, Methanamine, N-methoxy-, methoxy(methyl)amine, N-Methyl-O-methylhydroxylamine, N-Methylmethoxyamine, O-Methyl-N-methylhydroxylamine, MFCD00044574, Methylmethoxyamine; N,O-Dimethylhydroxylamine; N-Methoxy-N-methylamine; N-Methoxymethylamine; N-Methylmethoxyamine, No-dimethylhydroxylamine, N-methoxy-N-methyl amine, UNII-783670HYEO, HSDB 5787, methoxy-methylamine, MeNHOMe, EINECS 214-255-2, N-methoxy-methanamine, HN(Me)OMe, N-methoxy,N-methylamine, N,O-dimethylhydroxyamine, CH3NHOCH3, CH3ONHCH3, N-methyl-N-methoxylamine, N,O dimethylhydroxylamine, methane, N-methoxyamino-, N,O-dimethylhydroxy amine, N,O-bismethylhydroxylamine, N,O- dimethylhydroxylamine, N,O-dimethyl hydroxylamine, N,O-dimethyl-hydroxylamine, N,O-dimethylhydroxyl amine, N,O-dimethylhydroxyl-amine, O,N-dimethyl hydroxylamine, O,N-dimethyl-hydroxylamine, N,O-dimethyl hydroxyl amine, N,O-dimethyl-hydroxyl amine, (METHOXYAMINO)METHANE, SCHEMBL22636, SCHEMBL22637, N-methyl O-methylhydroxylamine, SCHEMBL1488426, SCHEMBL6256665, SCHEMBL7197716, SCHEMBL8911078, N-METHOXYMETHYLAMINE [HSDB], STL183834, AKOS015901750, 0,N-dimethylhydroxylamine hydrochloride, AS-57398, DB-109984, NS00023585, Q6477050
Theoretical properties:
molecular_formula: C2H7NO
molecular_weight: 61.08 g/mol
exact_mass: 61.052763847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 4
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
boiling_point: 42.4 °C
vapor_pressure: 379.0 [mmHg]
Descriptions:
wikipedia: N,O-Dimethylhydroxylamine is an organic compound with the chemical formula CH3NHOCH3. Its structure is H3C−NH−O−CH3. It is a colorless liquid. It is a methylated hydroxylamine used to form so called 'Weinreb amides' for use in the Weinreb ketone synthesis. It is commercially available as its hydrochloride salt (methoxy(methyl)ammonium chloride [CH3O(CH3)NH2]+Cl−).
Compound: Otamixaban
SMILES: O=C(N[C@@H]([C@H](C(=O)OC)Cc1cc(C(=N)N)ccc1)C)c2ccc(-c3cc[n+]([O-])cc3)cc2
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
Synonyms: Otamixaban, 193153-04-7, FXV-673, XRP0673, FXV673, XRP-0673, RPR130673, RPR-130673, S173RED00L, DTXSID40172917, methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate, otamixabanum, methyl (2R,3R)-2-((3-carbamimidoylphenyl)methyl)-3-((4-(1-oxidopyridin-1-ium-4-yl)benzoyl)amino)butanoate, RefChem:168704, DTXCID1095408, 2-(R)-(3-carbamimidoylbenzyl)-3-(R)-(4-(1-oxypyridin-4-yl)benzoylamino)butyric acid methyl ester, 4-(4-(((2R,3R)-3-((3-carbamimidoylphenyl)methyl)-4-methoxy-4-oxobutan-2-yl)carbamoyl)phenyl)pyridin-1-ium-1-olate, benzenepropanoic acid, 3-((Z)-aminoiminomethyl)-alpha-((1R)-1-((4-(1-oxido-4-pyridinyl)benzoyl)amino)ethyl)-, methyl ester, (alphaR)-, CHEMBL46618, Methyl (2R,3R)-2-[3-Amidinobenzyl]-3-[[4-(1-oxido-4-pyridinyl)benzoyl]amino]butanoate, Methyl (2R,3R)-2-(3-carbamimidoylbenzyl)-3-((4-(1-oxidopyridin-4-yl)benzoyl)amino)butanoate, Otamixaban [INN], 1ksn, OTAMIXABAN [MI], OTAMIXABAN [WHO-DD], SCHEMBL52983, SCHEMBL29426323, GTPL10732, GLXC-23969, BDBM50114539, CS-0345, DB06635, compound 9c [PMID: 12039587], NCGC00378763-01, DA-76484, HY-70035, MS-28069, NS00068772, F83724, Q7108427, BRD-K80082640-001-01-0, (2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyridin-4-yl)-benzoylamino]-butyric acid methyl ester, Methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[4-(1-oxo-1lambda~5~-pyridin-4-yl)benzamido]butanoate
Theoretical properties:
molecular_formula: C25H26N4O4
molecular_weight: 446.5 g/mol
exact_mass: 446.19540532 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 33
topological_polar_surface_area: 131 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: OTAMIXABAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Otamixaban (INN) is an experimental injectable anticoagulant direct factor Xa inhibitor that was investigated for the treatment for acute coronary syndrome.  In 2013, Sanofi announced that it had ended development of the drug candidate after poor performance in a Phase III clinical trial.
Compound: PIRBUTEROL
SMILES: Oc1c(nc(C(O)CNC(C)(C)C)cc1)CO
InChIKey: VQDBNKDJNJQRDG-UHFFFAOYSA-N
Synonyms: PIRBUTEROL, 38677-81-5, Pirbuterolum, 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol, OG645J8RVW, ARA-211, Ethanol, 2-tert-butylamino-1-(5-hydroxy-6-hydroxymethyl-2-pyridyl)-, pyrbuterol, DTXSID0046937, pirbuterolo, CP-24315-1, 6-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)pyridin-3-ol, (+-)-Pirbuterol, RefChem:863636, DTXCID8026937, R03CC07, Pirbuterolum [INN-Latin], (+/-)-Pirbuterol, Pirbuterol (INN), PIRBUTEROL [INN], Pirbuterol [INN:BAN], 64856-15-1, (+/-)-Pirbuterol; ARA 211, 2,6-Pyridinedimethanol,a6-[[(1,1-dimethylethyl)amino]methyl]-3-hydroxy-, NSC355078, UNII-OG645J8RVW, 2-tert-Butylamino-1-(5-hydroxy-6-hydroxymethyl-2-pyridyl)ethanol, 38677-81-5 (free base), PIRBUTEROL [MI], 6-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)-3-pyridinol, PIRBUTEROL [VANDF], PIRBUTEROL [MART.], SCHEMBL4819, PIRBUTEROL [WHO-DD], ()-Pirbuterol; ARA 211, CHEBI:8245, GTPL7272, orb1699623, CHEMBL1094966, SCHEMBL29478035, VQDBNKDJNJQRDG-UHFFFAOYSA-N, EBC-26281, EX-A12309, AKOS040749215, DB01291, NCI60_003197, CP-2431414, NS00003865, C07807, D08387, EN300-23818614, L013424, Q1236526, (RS)-6-(2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL)-2-(HYDROXYMETHYL)PYRIDIN-3-OL, .ALPHA.6-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-3-HYDROXY-2,6-PYRIDINEDIMETHANOL, 2,6-PYRIDINEDIMETHANOL, .ALPHA.6-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-3-HYDROXY-
Theoretical properties:
molecular_formula: C12H20N2O3
molecular_weight: 240.30 g/mol
exact_mass: 240.14739250 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 85.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 6.22e+00 g/L
Descriptions:
pubchem: Pirbuterol is a member of pyridines.
chembl: PIRBUTEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Pirbuterol (trade name Maxair) is a short-acting β2 adrenoreceptor agonist with bronchodilating action used in the treatment of asthma, available (as pirbuterol acetate) as a breath-activated metered-dose inhaler.
It was patented in 1971 and came into medical use in 1983.
Compound: 3-Nitrobenzanthrone
SMILES: O=[N+]([O-])c1c2c3c(C(=O)c4ccccc4-c3cc1)ccc2
InChIKey: QAJOWHGESRCVLY-UHFFFAOYSA-N
Synonyms: 3-Nitrobenzanthrone, 17117-34-9, 3-Nitro-7H-benz(de)anthracen-7-one, O4OJW7BC7W, DTXSID60881271, RefChem:95020, DTXCID601022546, 3-nitrobenzo[b]phenalen-7-one, CCRIS 9003, UNII-O4OJW7BC7W, 7H-Benz(de)anthracen-7-one, 3-nitro-, 7H-Benz[de]anthracen-7-one,3-nitro-, SCHEMBL7168071, SCHEMBL29496746, CHEBI:181932, QAJOWHGESRCVLY-UHFFFAOYSA-N, 3-NITROBENZANTHRONE [IARC], 3-Nitro-7H-benzo[d,e]anthracen-7-one, FN165918, NS00002132, C20824, Q3598796, 3-Nitrobenzanthrone;7H-Benz[de]anthracen-7-one, 3-nitro- (6CI, 7CI, 8CI, 9CI, ACI); 3-Nitro-7H-benz[de]anthracen-7-one (ACI); 3-Nitro-7H-benzo[de]anthracen-7-one; 3-Nitrobenzanthrone; 3-Nitrobenzoanthrone
Theoretical properties:
molecular_formula: C17H9NO3
molecular_weight: 275.26 g/mol
exact_mass: 275.058243149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 62.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-Nitrobenzanthrone is a member of phenanthrenes.
wikipedia: 3-Nitrobenzanthrone (3-nitro-7H-benz[de]anthracen-7-one) is a chemical compound emitted in diesel exhaust; it is a potent carcinogen. It produced the highest score ever reported in the Ames test, a standard measure of the cancer-causing potential of toxic chemicals, far greater than the previous known strongest (1,8-dinitropyrene, which is also found in diesel exhaust).
Compound: SCHEMBL7232174
SMILES: O=[N+]([O-])C1C=CC=2c3c(cccc3)C(C=4C2C1C=CC4)=O
InChIKey: CLOQFOBDOMACMM-UHFFFAOYSA-N
Synonyms: SCHEMBL7232174, 3-nitro-3,3a-dihydrobenzo[b]phenalen-7-one
Theoretical properties:
molecular_formula: C17H11NO3
molecular_weight: 277.27 g/mol
exact_mass: 277.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 62.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(OC)/C=C\C(=O)OC
InChIKey: LDCRTTXIJACKKU-ARJAWSKDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with methanol. It is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis.
chembl: DIMETHYL MALEATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 210179-46-7
SMILES: O=C(c1c2c(c(OC)cc1)cccc2)c3c4c(cccc4)n(c3)CCCCC
InChIKey: UBMPKJKGUQDHRM-UHFFFAOYSA-N
Synonyms: 210179-46-7, JWH-081, JWH 081, DEA No. 7081, 77E58024IT, J980.247I, DTXSID80175225, RefChem:150675, DTXCID8097716, (4-methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone, 1-Pentyl-3-(4-methoxynaphthoyl)indole, CHEMBL565042, JWH081, UNII-77E58024IT, 4-METHOXYNAPHTHALEN-1-YL-(1-PENTYLINDOL-3-YL)METHANONE, JWH-081; (4-Methoxynaphthalen-1-yl)(1-pentylindol-3-yl)methanone, (4-Methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone, (4-methoxynaphthalen-1-yl)-(1-pentylindol-3-yl)methanone, 1-pentyl-3-(4-methoxy-1-napthoyl)indole, SCHEMBL6325685, SCHEMBL29361366, JWH-081, 1mg/ml in Methanol, UBMPKJKGUQDHRM-UHFFFAOYSA-N, 4-METHOXY-1-NAPHTHYL(1-PENTYL-1H-INDOLE-3-YL)METHANONE, JWH-081, 0.1mg/ml in Methanol, BDBM50414067, AKOS016004930, CCG-208712, FP26829, NS00002520, Q265940, 1-PENTYL-3-(1-(4-METHOXYNAPHTHOYL) INDOLE, (4-methoxy-1-naphthalenyl)(1-pentyl-1h-indol-3-yl)-methanone, JWH-081 ((4-Methoxynaphthalen-1-yl)(1-pentylindol-3-yl)methanone), Methanone, (4-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-, JWH-081 ((4-Methoxynaphthalen-1-yl)(1-pentylindol-3-yl)methanone) 0.1 mg/ml in Acetonitrile, JWH-081 ((4-Methoxynaphthalen-1-yl)(1-pentylindol-3-yl)methanone) 1.0 mg/ml in Acetonitrile
Theoretical properties:
molecular_formula: C25H25NO2
molecular_weight: 371.5 g/mol
exact_mass: 371.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 31.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JWH-081 is an analgesic chemical from the naphthoylindole family, which acts as a cannabinoid agonist at both the CB1 and CB2 receptors. With a Ki of 1.2nM it is fairly selective for the CB1 subtype, its affinity at this subtype is measured at approximately 10x the affinity at CB2(12.4nM). It was discovered by and named after John W. Huffman.
JWH-081 may be neurotoxic to animals when administered in high doses.