JAZL/ChemGist-CHON huggingface dataset:
Compound: Poldine
SMILES: O=C(OCC1[N+](CCC1)(C)C)C(O)(c2ccccc2)c3ccccc3
InChIKey: CQRKVVAGMJJJSR-UHFFFAOYSA-N
Synonyms: Poldine, 596-50-9, 8R92106W2F, DTXSID60862161, Pyrrolidinium, 2-(((hydroxydiphenylacetyl)oxy)methyl)-1,1-dimethyl-, RefChem:175022, DTXCID60810965, 2-(((2-hydroxy-2,2-diphenylacetyl)oxy)methyl)-1,1-dimethylpyrrolidin-1-ium, (1,1-dimethylpyrrolidin-1-ium-2-yl)methyl 2-hydroxy-2,2-diphenylacetate, UNII-8R92106W2F, POLDINE [WHO-DD], SCHEMBL1641786, CHEMBL2110948, CHEBI:135443, DB13507, Q7209234, 2-({[Hydroxydi(phenyl)acetyl]oxy}methyl)-1,1-dimethylpyrrolidin-1-ium
Theoretical properties:
molecular_formula: C21H26NO3+
molecular_weight: 340.4 g/mol
exact_mass: 340.19126869 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Poldine is a diarylmethane.
chembl: POLDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Poldine is an antimuscarinic that is used to treat peptic ulcers.
Compound: HEXOCYCLIUM
SMILES: OC(c1ccccc1)(C2CCCCC2)CN3CC[N+](C)(C)CC3
InChIKey: ZRYHPQCHHOKSMD-UHFFFAOYSA-N
Synonyms: HEXOCYCLIUM, 6004-98-4, Hexocyclium ion, Hexocyclium cation, hexociclium, 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol, LL3147PI1T, DTXSID80859210, 4-(2-Cyclohexyl-2-hydroxy-2-phenethyl)-1,1-dimethylpiperazinium, 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenyl-ethanol, RefChem:146313, DTXCID20196712, CHEMBL1201325, Hexocyclum, AC1L2NA2, UNII-LL3147PI1T, SureCN934371, GTPL323, HEXOCYCLIUM [WHO-DD], SCHEMBL934371, CHEBI:5707, BDBM81959, 4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium, Piperazinium, 4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethyl-, DB06787, CAS_115-63-9, NS00005710, C07811, L023949, Q5749037, 4-(.BETA.-CYCLOHEXYL-.BETA.-HYDROXYPHENETHYL)-1,1-DIMETHYLPIPERAZINUM, Piperazinium, 4-(beta-cyclohexyl-beta-hydroxyphenethyl)-1,1-dimethyl-, sulfate
Theoretical properties:
molecular_formula: C20H33N2O+
molecular_weight: 317.5 g/mol
exact_mass: 317.259288680 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 203-204
Descriptions:
pubchem: Hexocyclium is an amine.
chembl: HEXOCYCLIUM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Hexocyclium is an antimuscarinic. It is used in the form of its methyl sulfate, called hexocyclium metilsulfate.
Compound: methantheline
SMILES: O=C(OCC[N+](CC)(CC)C)C1c2c(Oc3c1cccc3)cccc2
InChIKey: GZHFODJQISUKAY-UHFFFAOYSA-N
Synonyms: methantheline, Methanthelinium, Methanthelinum, 5818-17-7, Methantheline ion, Methantheline cation, 36EI79TX7I, DTXSID7046964, Ethanaminium, N,N-diethyl-N-methyl-2-((9H-xanthen-9-ylcarbonyl)oxy)-, diethyl(methyl)(2-((9H-xanthen-9-yl)carbonyloxy)ethyl)azanium, diethyl(methyl){2-[(9H-xanthen-9-yl)carbonyloxy]ethyl}azanium, RefChem:156972, DTXCID5026964, Banthine bromide, Methanthine bromide, N,N-Diethyl-N-methyl-2-[(9H-xanthen-9-ylcarbonyl)oxy]ethanaminium, CAS-53-46-3, NCGC00016239-01, UNII-36EI79TX7I, diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium, Prestwick0_001066, Prestwick1_001066, Prestwick2_001066, Prestwick3_001066, SCHEMBL77917, BSPBio_001052, METHANTHELINE [VANDF], SPBio_002966, BPBio1_001158, CHEBI:6817, CHEMBL1201264, METHANTHELINIUM [WHO-DD], Ethanaminium,N,N-diethyl-N-methyl-2-[(9H-xanthen-9-ylcarbonyl)oxy]-, DB00940, NCGC00016239-02, DB-255515, AB00514028, NS00001407, C07849, L000712, Q6823610, BRD-K09859624-004-03-9, BRD-K09859624-004-10-4, DIETHYL(2-HYDROXYETHYL)METHYLAMMONIUM XANTHENE-9-CARBOXYLATE, N,N-diethyl-N-methyl-2-[(9H-xanthen-9-ylcarbonyl)oxy]-ethanaminium, N,N-Diethyl-N-methyl-2-[(9H-xanthene-9-carbonyl)oxy]ethan-1-aminium, ETHANAMINIUM, N,N-DIETHYL-N-METHYL-2-((9H-XANTHEN-9-YLCARBONYL)OXY)
Theoretical properties:
molecular_formula: C21H26NO3+
molecular_weight: 340.4 g/mol
exact_mass: 340.19126869 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 1.32e-04 g/L
Descriptions:
pubchem: Methantheline is a member of xanthenes.
chembl: METHANTHELINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Methantheline is an antimuscarinic.
Compound: Benzilonium
SMILES: O=C(OC1C[N+](CC)(CC)CC1)C(O)(c2ccccc2)c3ccccc3
InChIKey: ZKCWITXZGWUJAV-UHFFFAOYSA-N
Synonyms: Benzilonium, Benzilone, Benzilonium ion, Benzilonium cation, UNII-GY56LQX77B, 3-Benziloyloxy-1,1-diethylpyrrolidinium, 1,1-Diethyl-3-hydroxypyrrolidinium benzilate, Pyrrolidinium, 1,1-diethyl-3-((hydroxydiphenylacetyl)oxy), BENZILONIUM [WHO-DD], 1,1-diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidin-1-ium, PYRROLIDINIUM, 1,1-DIETHYL-3-((2-HYDROXY-2,2-DIPHENYLACETYL)OXY)-, 1,1-diethyl-3-((2-hydroxy-2,2-diphenylacetyl)oxy)pyrrolidin-1-ium, RefChem:118137, 16175-92-1, GY56LQX77B, (1,1-diethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate, SCHEMBL251457, CHEMBL2110788, DTXSID40859574, CHEBI:135496, DB13369, 1,1-Diethyl-3-{[hydroxydi(phenyl)acetyl]oxy}pyrrolidin-1-ium
Theoretical properties:
molecular_formula: C22H28NO3+
molecular_weight: 354.5 g/mol
exact_mass: 354.20691876 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzilonium is a diarylmethane.
chembl: BENZILONIUM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Benzilone is an antimuscarinic drug.
Compound: NSC342674
SMILES: O=C1OC2C3OC(=O)c4c5c(OC(C(C5C(C(OC2C(COC(c6c(-c7c1cc(O)c(c7O)O)c(O)c(O)c(O)c6)=O)OC3OC(=O)c8cc(O)c(O)c(c8)O)=O)CC(=O)O)O)=O)c(O)c(c4)O
InChIKey: HGJXAVROWQLCTP-UHFFFAOYSA-N
Synonyms: NSC342674, UNII-JW8L3F5IW9, Chebu-lagic acid, .beta.-D-Glucopyranose,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, cyclic 3,3-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), Chebulagic acid (Standard), SCHEMBL1877153, CHEMBL1970427, HY-N1996R, BDBM512895, HY-N1996, NSC69863, NSC-69863, CS-5820, DA-62260, NCI60_003043, .beta.-D-Glucopyranose,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'dicarboxylate) 1-(3,4,5-trihydroxybenzoate)
Theoretical properties:
molecular_formula: C41H30O27
molecular_weight: 954.7 g/mol
exact_mass: 954.09744568 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 13
hydrogen_bond_acceptor_count: 27
rotatable_bond_count: 5
heavy_atom_count: 68
topological_polar_surface_area: 447 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.
Compound: CHEMBL467887
SMILES: O=[N+]([O-])c1cc2c(NC(C(CO)(C)C)CC2N(C)C)cc1
InChIKey: YNYAUBNZRZVNLX-UHFFFAOYSA-N
Synonyms: CHEMBL467887, 2-(4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol, 2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol, orb1699420, SCHEMBL6799595, SCHEMBL29442224, DTXSID801027128, ERA92028, BDBM50258752, AKOS040749392, 2-[4-(Dimethylamino)-6-nitro-1,2,3,4-tetrahydro-2-chinolinyl]-2-methyl-1-propanol, DB-375727, HY-103578, CS-0028122, Q7387039, 2-(4-dimethylamino-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol
Theoretical properties:
molecular_formula: C15H23N3O3
molecular_weight: 293.36 g/mol
exact_mass: 293.17394160 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 81.3 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.
Compound: Cetilistat
SMILES: O=c1oc(OCCCCCCCCCCCCCCCC)nc2c1cc(C)cc2
InChIKey: MVCQKIKWYUURMU-UHFFFAOYSA-N
Synonyms: Cetilistat, 282526-98-1, ATL-962, oblean, 2-(Hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one, 4H-3,1-Benzoxazin-4-one, 2-(hexadecyloxy)-6-methyl-, 2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one, LC5G1JUA39, DTXSID90182506, cetilistatum, RefChem:575350, DTXCID60104997, Citilistat, MFCD09839697, 2-(hexadecyloxy)-6-methyl-4H-benzo[d][1,3]oxazin-4-one, 2-Hexadecyloxy-6-methyl-4H-3,1-benzoxazin-4-one, Cetilistat [INN], ATL 962, Cametor, UNII-LC5G1JUA39, Cetilistat (JAN/USAN/INN), ATL962, Cetilistat [USAN:INN:BAN:JAN], Oblean (TN), CETILISTAT [MI], CETILISTAT [JAN], CETILISTAT [USAN], CETILISTAT [WHO-DD], SCHEMBL367612, Cetilistat - Bio-X trade mark, orb1304348, CHEMBL2103825, SCHEMBL29352962, GTPL11433, EX-A983, MSK1610, CHEBI:134721, MVCQKIKWYUURMU-UHFFFAOYSA-N, GLXC-06700, HMS3873M13, HMS5087D14, AC-219, s4930, AKOS015915375, CCG-268665, CS-5623, DB06586, FH16224, KS-1251, SB17399, NCGC00408859-01, BC166233, HY-14471, SY053132, C2745, NS00071047, D09208, F16711, Q3010545, BRD-K94863486-001-01-4, BRD-K94863486-001-02-2
Theoretical properties:
molecular_formula: C25H39NO3
molecular_weight: 401.6 g/mol
exact_mass: 401.29299411 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 16
heavy_atom_count: 29
topological_polar_surface_area: 47.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cetilistat is a benzoxazine.
chembl: CETILISTAT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cetilistat is a drug designed to treat obesity. It acts in the same way as the older drug orlistat (Xenical) by inhibiting pancreatic lipase, an enzyme that breaks down triglycerides in the intestine. Without this enzyme, triglycerides from the diet are prevented from being hydrolyzed into absorbable free fatty acids and are excreted undigested.
In human trials from 2007, cetilistat was shown to produce similar weight loss to orlistat, but also produced similar side effects such as oily, loose stools, fecal incontinence, frequent bowel movements, and flatulence. It is likely that the same precautions would apply in that absorption of fat-soluble vitamins and other fat-soluble nutrients may be inhibited, requiring vitamin supplements to be used to avoid deficiencies.
Cetilistat completed Phase 1 and 2 trials in the West and as of 2009 was in Phase 3 trials in Japan where it was partnered with Takeda. Norgine BV  acquired the full global rights to cetilistat from Alizyme after the latter went into administration.
In 2010, a phase 2 trial found cetilistat significantly reduced weight and was better tolerated than orlistat.
Takeda gained approval to market Cetilistat in Japan, but terminated the license agreement with Norgine in 2018.
Compound: 5-Allyl-5-isopropyl-1-methylbarbituric acid
SMILES: O=C1N(C(=O)C(C(C)C)(CC=C)C(N1)=O)C
InChIKey: AXJXURWWUFZZKN-UHFFFAOYSA-N
Synonyms: 5-Allyl-5-isopropyl-1-methylbarbituric acid, RefChem:913234, Enallylpropymal, Narconumal, 1861-21-8, Barbituric acid, 5-allyl-5-isopropyl-1-methyl-, 1-methyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, 17BT2X209M, NSC-25571, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methylethyl)-5-(2-propenyl)-, UNII-17BT2X209M, n-methyl-5-allyl-5-isopropylbarbituric acid, NSC25571, EINECS 217-463-1, 5-Allyl-5-isopropyl-1-methylbarbitursaeure, ENALLYLPROPYMAL [MI], SCHEMBL25957, DTXSID40871852, CHEBI:134920, NSC 25571, 1-Methyl-5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione, NS00005299, Q5375185, 5-Allyl-5-isopropyl-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione #, 1-Methyl-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione, 2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 1-METHYL-5-(1-METHYLETHYL)-5-(2-PROPEN-1-YL)-, 2,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methylethyl)-5-(2-propenyl)-
Theoretical properties:
molecular_formula: C11H16N2O3
molecular_weight: 224.26 g/mol
exact_mass: 224.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Enallylpropymal is a member of barbiturates.
wikipedia: The Controlled Drugs and Substances Act (French: Loi réglementant certaines drogues et autres substances) is Canada's federal drug control statute. Passed in 1996 under Prime Minister Jean Chrétien's government, it repeals the Narcotic Control Act and Parts III and IV of the Food and Drugs Act, and establishes eight Schedules of controlled substances and two Classes of precursors. It provides that "The Governor in Council may, by order, amend any of Schedules I to VIII by adding to them or deleting from them any item or portion of an item, where the Governor in Council deems the amendment to be necessary in the public interest."
The Act serves as the implementing legislation for the Single Convention on Narcotic Drugs, the Convention on Psychotropic Substances, and the United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances.
Compound: Phetharbital
SMILES: O=C1N(c2ccccc2)C(=O)C(CC)(CC)C(N1)=O
InChIKey: ILORKHQGIMGDFN-UHFFFAOYSA-N
Synonyms: Phetharbital, Phenetharbital, Phenidiemal, 357-67-5, Fetarbital, 5,5-Diethyl-1-phenylbarbituric acid, Fetarbitale, Phetharbitalum, NSC-85043, 5,5-Diethyl-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione, 52HG53W51E, DTXSID30189216, NSC85043, RefChem:173147, DTXCID60111707, 206-615-2, Pyrictal, Fedibaretta, N-Phenylbarbital, N-Phenylbarbitone, Phenylbarbitone, Phetharbital [INN], 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione, 1-Phenyl-5,5-diethylbarbituric acid, 5,5-Diethyl-1-phenylbarbitone, MLS002694574, Phenidiemalum, Fetarbitale [DCIT], Fetarbital [INN-Spanish], Phetharbitalum [INN-Latin], EINECS 206-615-2, NSC 85043, BRN 0243367, Phetharbitol, UNII-52HG53W51E, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-1-phenyl-, PHENETHARBITAL [MI], BARBITURIC ACID, 5,5-DIETHYL-1-PHENYL-, NCIOpen2_004971, SCHEMBL78655, 4-24-00-01908 (Beilstein Handbook Reference), CHEMBL93218, CHEBI:135070, ILORKHQGIMGDFN-UHFFFAOYSA-N, Barbituric acid,5-diethyl-1-phenyl-, NCGC00246886-01, WLN: T6VMVNV FHJ DR & F2 F2, SMR001560499, NS00029912, Q7181486, 2,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-1-phenyl-
Theoretical properties:
molecular_formula: C14H16N2O3
molecular_weight: 260.29 g/mol
exact_mass: 260.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phetharbital is a member of barbiturates.
chembl: PHETHARBITAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Phetharbital (phenetharbital) is a barbiturate derivative. It has anticonvulsant effects and relatively weak sedative action, and is considered to have a low abuse potential.
Compound: bucolome
SMILES: O=C1N(C(=O)C(CCCC)C(N1)=O)C2CCCCC2
InChIKey: DVEQCIBLXRSYPH-UHFFFAOYSA-N
Synonyms: bucolome, 841-73-6, Paramidine, Paramidin, Bucolom, 5-Butyl-1-cyclohexylbarbituric acid, Bucolomo, Bucolomum, 5-Butyl-1-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione, DTXSID4048854, 1-cyclohexyl-5-butylbarbituric acid, BARBITURIC ACID, 5-BUTYL-1-CYCLOHEXYL-, 9T08RAL174, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-1-cyclohexyl-, 5-butyl-1-cyclohexylpyrimidine-2,4,6(1H,3H,5H)-trione, DTXCID1028780, CHEBI:31314, RefChem:917689, 2,4,6(1H,3H,5H)-Pyrimidnetrione, 5-butyl-1-cyclohexyl-, 212-666-1, 5-butyl-1-cyclohexyl-1,3-diazinane-2,4,6-trione, Paramidin; Paramidine, NCGC00181911-01, Bucolome [INN:JAN], Bucolomum [INN-Latin], Bucolomo [INN-Spanish], EINECS 212-666-1, BRN 0755320, UNII-9T08RAL174, Bucolome?, DVEQCIBLXRSYPH-UHFFFAOYSA-N, Paramidin (TN), 5-N-Butyl-1-cyclohexyl-2,4,6-trioxoperhydropyrimidine, Bucolome (JAN/INN), BUCOLOME [INN], BUCOLOME [JAN], BUCOLOME [MI], BUCOLOME [MART.], BUCOLOME [WHO-DD], 5-butyl-1-cyclohexyl-pyrimidine-2,4,6-trione, SCHEMBL25956, orb1710193, CHEMBL2106136, EX-A8349, Tox21_113339, HY-U00048, AKOS040732678, CS-6752, AC-37138, CAS-841-73-6, DA-71804, TS-07709, NS00038443, 5-N-BUTYL-1-CYCLOHEXYLBARBITURIC ACID, D01661, F96140, T10632, Q4983624
Theoretical properties:
molecular_formula: C14H22N2O3
molecular_weight: 266.34 g/mol
exact_mass: 266.16304257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-butyl-1-cyclohexylbarbituric acid is a member of barbiturates.
chembl: BUCOLOME is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bucolome (Paramidine) is a barbiturate derivative. Unlike most barbiturates it does not have any significant sedative or hypnotic effects, but instead acts as an analgesic and antiinflammatory. It also acts as a CYP2C9 inhibitor and reduces the metabolism of several commonly used drugs, which makes it useful for potentiating or extending the duration of action of those drugs, or reducing the production of unwanted metabolites.
Compound: Propyne
SMILES: C(#C)[C]
InChIKey: WWDRUPNDOSDMRD-UHFFFAOYSA-N
Synonyms: Propyne, Methylacetylene, prop-1-yne, 1-PROPYNE, Allylene, 74-99-7, Methyl acetylene, Acetylene, methyl-, 086L40ET1B, DTXSID0026387, CHEBI:48086, RefChem:6178, DTXCID406387, 200-828-4, METHYLACETYLENE-D1, MFCD00036235, 7299-37-8, Propyne, ca. 4% in N,N-Dimethylformamide, ca. 1.0mol/L, Propynylidyne, Allylene; Methylacetylene; Propine, 28391-48-2, CCRIS 6830, HSDB 2508, EINECS 200-828-4, BRN 0878138, UNII-086L40ET1B, Propyne, >=97%, Propyne, >=99%, 1-PROPYNE [HSDB], SCHEMBL2030, SCHEMBL2031, SCHEMBL2901, SCHEMBL65791, 4-01-00-00958 (Beilstein Handbook Reference), CH3C.$.CH, SCHEMBL308202, SCHEMBL345819, SCHEMBL521923, SCHEMBL846698, CHEMBL116902, SCHEMBL6640940, SCHEMBL9522893, AKOS009104530, Prop-1-yne, ca 3% solution in heptane, DA-65397, InChI=1/C3H4/c1-3-2/h1H,2H, NS00019844, P1881, P2152, P2295, ST45021432, Q151446, Propyne (ca. 5% in Tetrahydrofuran, ca. 1 mol/L), Q3407647
Theoretical properties:
molecular_formula: C3H4
molecular_weight: 40.06 g/mol
exact_mass: 40.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 3
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas [Note: Shipped as a liquefied compressed gas].
color: Colorless gas [Note: Shipped as a liquefied compressed gas].
odor: Sweet odor
boiling_point: -10 °F at 760 mmHg (NIOSH, 2024)
melting_point: -153 °F (NIOSH, 2024)
density: 0.607 at 25 °C/4 °C
solubility: Insoluble (NIOSH, 2024)
flash_point: Flammable gas
vapor_pressure: 5.2 atm (NIOSH, 2024)
Descriptions:
pubchem: Propyne is a gas molecular entity, an alkyne and a terminal acetylenic compound.
wikipedia: Propyne (methylacetylene) is an alkyne with the chemical formula CH3C≡CH.  It is a component of MAPD gas—along with its isomer propadiene (allene), which was commonly used in gas welding. Unlike acetylene, propyne can be safely condensed.
Compound: CYCLAZODONE
SMILES: O=C1N=C(NC2CC2)OC1c3ccccc3
InChIKey: DNRKTAYPGADPGW-UHFFFAOYSA-N
Synonyms: CYCLAZODONE, 14461-91-7, Ciclazodona, Cyclopropylpemoline, Cyclazodonum, Cyclazodone [INN:DCF], Cyclazodonum [INN-Latin], Ciclazodona [INN-Spanish], 2-(Cyclopropylamino)-5-phenyl-2-oxazolin-4-one, UNII-O8U55ZRL9K, O8U55ZRL9K, LD 3695, BRN 3959190, Phenyl-5 cyclopropylamino-2 oxazolinone-4, CYCLAZODONE [INN], 4(5H)-Oxazolone, 2-(cyclopropylamino)-5-phenyl-, 2-Oxazolin-4-one, 2-(cyclopropylamino)-5-phenyl-, 2-(Cyclopropylamino)-4,5-dihydro-5-phenyl-4-oxazolon, Cyclazodonum (INN-Latin), Ciclazodona (INN-Spanish), RefChem:129181, 4(5H)-Oxazolone, 2-(cyclopropylamino)-5-phenyl-(9CI), Cyclopropyl Pemoline, CyclopropylPemoline-d5, orb2945619, SCHEMBL1650015, CHEMBL2106536, DTXSID60864509, FC174835, HY-116105, NS00121073, 2-cyclopropylimino-5-phenyl-1,3-oxazolidin-4-one, Q5198127, 2-(Cyclopropylamino)-5-phenyl-1,3-oxazol-4(5H)-one
Theoretical properties:
molecular_formula: C12H12N2O2
molecular_weight: 216.24 g/mol
exact_mass: 216.089877630 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CYCLAZODONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cyclazodone is a centrally acting stimulant drug developed by American Cyanamid Company in the 1960s. The drug is related to other drugs such as pemoline and thozalinone. It displayed a favorable therapeutic index and margin of safety in comparison to most other pemoline derivatives. The patents concluded that cyclazodone possessed properties efficacious in reducing fatigue and as a potential anorectic. Structural congeners of pemoline have been described as "excitants with unique properties distinguishing them from the sympathomimetic amines" whilst displaying less stimulatory activity and toxicity compared to amphetamine.
It is included under the World Anti-Doping Agency prohibited list.
Compound: Moxastine
SMILES: O(C(c1ccccc1)(c2ccccc2)C)CCN(C)C
InChIKey: BBIMHFSPNXQFAH-UHFFFAOYSA-N
Synonyms: Moxastine, 3572-74-5, Mephenhydramine, 2-(1,1-diphenylethoxy)-N,N-dimethylethanamine, Moxastin, Alfadryl, Moxastine [INN], Theadrylettae, Moxastina, Therdryl, Mephenhydraminum, Moxastinum, Spofa 325, Moxastinum [INN-Latin], Moxastina [INN-Spanish], Substanz NR. 1934 [German], Substanz NR. 1934, UNII-ZSJ254W6SF, EINECS 222-688-3, ZSJ254W6SF, .alpha.-methyldiphenhydramine, 2-(1,1-Diphenylethoxy)-N,N-dimethylethylamine, ETHYLAMINE, 2-(1,1-DIPHENYLETHOXY)-N,N-DIMETHYL-, BRN 1981628, MOXASTINE [MI], MOXASTINE [WHO-DD], Ethylamine, N,N-dimethyl-2-(1,1-diphenylethoxy)-, N,N-Dimethyl-2-(alpha-methyl-alpha-phenylbenzyloxy)ethylamine, DTXSID60189244, Ethylamine, N,N-dimethyl-2-((alpha-methyl-alpha-phenylbenzyl)oxy)-, 4-06-00-04714 (Beilstein Handbook Reference), Moxastinum (INN-Latin), Moxastina (INN-Spanish), .ALPHA.-METHYLBENZHYDRYL 2-DIMETHYLAMINOETHYL ETHER, ALPHA-METHYLDIPHENHYDRAMINE, RefChem:159846, alpha-methylbenzhydryl 2-dimethylaminoethyl ether, DTXCID90111735, 222-688-3, Spofa 325;Alfadryl, 2-(1,1-diphenylethoxy)-N,N-dimethylethan-1-amine, SCHEMBL29281, orb1696018, CHEMBL1742465, BBIMHFSPNXQFAH-UHFFFAOYSA-N, CHEBI:135108, AKOS016014922, SB81696, NS00029906, Q6927481
Theoretical properties:
molecular_formula: C18H23NO
molecular_weight: 269.4 g/mol
exact_mass: 269.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Moxastine is a diarylmethane.
chembl: MOXASTINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Moxastine (also known as mephenhydramine) is an antihistamine and anticholinergic.
It was developed in Czechoslovakia and sold in hydrochloride form as an antihistamine (Alfadryl).
It is, with 8-chlorotheophylline, a component of cocrystal/salt moxastine teoclate (mephenhydrinate) used as antiemetic (Theadryl; Kinedryl (with caffeine)).