JAZL/ChemGist-CHON huggingface dataset:
Compound: MALVALIC ACID
SMILES: O=C(O)CCCCCCC1=C(CCCCCCCC)C1
InChIKey: HPSSZFFAYWBIPY-UHFFFAOYSA-N
Synonyms: MALVALIC ACID, Malvic acid, 503-05-9, Halphen acid, 7-(2-octylcyclopropen-1-yl)heptanoic acid, 02AJQ7VS2H, 8,9-methylene-8Z-heptadecenoic acid, 2-Octyl-1-cyclopropene-1-heptanoic acid, 1-Cyclopropene-1-heptanoic acid, 2-octyl-, CHEBI:6673, DTXSID50198300, RefChem:155500, DTXCID40120791, 7-(2-octylcycloprop-1-en-1-yl)heptanoic acid, 1-Cyclopropene-1-heptanoicacid, 2-octyl-, UNII-02AJQ7VS2H, Malvalsaeure, Malvalinic acid, Halphenic acid, HSDB 3905, SCHEMBL25251, MALVALIC ACID [HSDB], 8,9-Methylen-8-heptadecensaeure, LMFA01140002, C08321, Q412814
Theoretical properties:
molecular_formula: C18H32O2
molecular_weight: 280.4 g/mol
exact_mass: 280.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 14
heavy_atom_count: 20
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Malvalic acid is a long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is a long-chain fatty acid, a cyclopropenyl fatty acid and a monounsaturated fatty acid.
chebi: A long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent.
wikipedia: Malvalic acid is a cyclopropene fatty acid found in  baobab seed oil and cottonseed oil. This unusual molecule is thought to be one of the causes of abnormalities that develop in animals that ingest cottonseed oil. Refining processes, such as hydrogenation, can remove or destroy malvalic acid.
Compound: METAZOCINE
SMILES: Oc1cc2c(C[C@H]3N(C)CC[C@@]2([C@H]3C)C)cc1
InChIKey: YGSVZRIZCHZUHB-COLVAYQJSA-N
Synonyms: METAZOCINE, Methobenzmorphan, Metazocina, Metazocinum, 3734-52-9, CHEBI:6799, 1,2,3,4,5,6-Hexahydro-3,6,11-trimethyl-2,6-methano-3-benzazocin-8-ol, (1R)-1-(3,4-dichlorophenyl)-2-(isopropylamino)ethanol, XD53YGT34W, IDS-NM-001, 1,2,3,4,5,6-Hexahydro-8-hydroxy-3,6,11-trimethyl-2,6-methano-3-benzazocine, RefChem:811248, 223-097-3, 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-, (-)-metazocine, cis-(-)-Metazocine, Metazocine, (-)-, Metazocine, cis-(-)-, 43F5BF98QO, 21286-60-2, Metazocine (2R,6R,11R)-form [MI], C11789, trans-(-)-Metazocine, 21286-57-7, (-)-9-epi-Metazocine, Metazocine, trans-(-)-, E8L57A7W0W, NIH-8178, Metazocine (2R,6R,11S)-form [MI], alpha-(-)-Metazocine, SureCN1649365, UNII-43F5BF98QO, UNII-E8L57A7W0W, SCHEMBL1649365, .ALPHA.-(-)-METAZOCINE, DTXSID20872483, BDBM224014, Q27890225, (1R,9R,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol, (2R,6R,11R)-3,6,11-Trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol, 2,6-METHANO-3-BENZAZOCIN-8-OL, 1,2,3,4,5,6-HEXAHYDRO-3,6,11-TRIMETHYL-, (2.ALPHA.,6.ALPHA.,11R)-, 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-, (2alpha,6alpha,11R)-, 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-, (2alpha,6alpha,11S)-
Theoretical properties:
molecular_formula: C15H21NO
molecular_weight: 231.33 g/mol
exact_mass: 231.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Metazocine is a benzazocine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Metazocine is an opioid analgesic related to pentazocine. While metazocine has significant analgesic effects, mediated through a mixed agonist–antagonist action at the mu opioid receptor, its clinical use is limited by dysphoric and hallucinogenic effects which are most likely caused by activity at kappa opioid receptors (where it is a high-efficacy agonist) and/or sigma receptors.
Metazocine is in Schedule II of the Controlled Substances Act 1970 of the United States as a Narcotic with ACSCN 9240 with a 19 gram aggregate manufacturing quota as of 2014.  The free base conversion ratio for salts includes 0.81 for the hydrochloride and 0.74 for the hydrobromide.  It is listed under the Single Convention for the Control of Narcotic Substances 1961 and is controlled in most countries in the same fashion as is morphine.
Compound: Histapyrrodine
SMILES: N1(CCCC1)CCN(c2ccccc2)Cc3ccccc3
InChIKey: MXHODDGKGSGCDI-UHFFFAOYSA-N
Synonyms: Histapyrrodine, 493-80-1, Histapirrodina, Histapyrrodinum, 0FYM61NG4D, N-Benzyl-N-(2-(1-pyrrolidinyl)ethyl)anilin, N-benzyl-N-[2-(pyrrolidin-1-yl)ethyl]aniline, DTXSID20197764, N-benzyl-N-(2-(pyrrolidin-1-yl)ethyl)aniline, RefChem:146577, DTXCID80120255, R06AC02, N-phenyl-N-benzyl-1-pyrrolidineethanamine, 207-781-9, N-benzyl-N-(2-pyrrolidin-1-ylethyl)aniline, 1-(2-N-Benzylanilinoethyl)pyrrolidine, Histapyrrodine (INN), HISTAPYRRODINE [INN], Histapyrrodine [INN:DCF], UNII-0FYM61NG4D, Histapyrrodin, Histapyrrodinum [INN-Latin], Histapirrodina [INN-Spanish], EINECS 207-781-9, HISTAPYRRODINE [MI], Oprea1_819970, SCHEMBL142300, HISTAPYRRODINE [MART.], HISTAPYRRODINE [WHO-DD], CHEMBL2105039, CHEBI:135164, DB13479, NS00002689, D07400, Q3698382
Theoretical properties:
molecular_formula: C19H24N2
molecular_weight: 280.4 g/mol
exact_mass: 280.193948774 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 21
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Histapyrrodine is an aromatic amine.
chembl: HISTAPYRRODINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Histapyrrodine is an antihistamine with anticholinergic properties.
Compound: Methanediol
SMILES: OCO
InChIKey: CKFGINPQOCXMAZ-UHFFFAOYSA-N
Synonyms: Methanediol, Methylene glycol, dihydroxymethane, 463-57-0, CHEBI:48397, DTXSID50196801, 6Z20YM9257, RefChem:156911, DTXCID50119292, 207-339-5, formaldehyde hydrate, Methandiol, Methanediol-, UNII-6Z20YM9257, EINECS 207-339-5, Paraformaldehyde, powder, SCHEMBL4597, UNII-T0H3L6C7I5, SCHEMBL15938, SCHEMBL28460, SCHEMBL125283, SCHEMBL444487, SCHEMBL2473800, SCHEMBL7597667, T0H3L6C7I5, SCHEMBL30814232, SCHEMBL31478808, NS00080778, Aldacide; Flo-Mor; Granuform; Paraform; TransFix, F543822, Q332879, Q2365760
Theoretical properties:
molecular_formula: CH4O2
molecular_weight: 48.041 g/mol
exact_mass: 48.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methanediol is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups. It is a member of methanediols, an aldehyde hydrate and a one-carbon compound.
chebi: The simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups.
wikipedia: Methanediol, also known as formaldehyde monohydrate or methylene glycol, is an organic compound with chemical formula CH2(OH)2. It is the simplest geminal diol. In aqueous solutions it coexists with oligomers (short polymers). The compound is closely related and convertible to the industrially significant derivatives paraformaldehyde ((CH2O)n), formaldehyde (H2C=O), and 1,3,5-trioxane ((CH2O)3).
Methanediol is a product of the hydration reaction of formaldehyde. The equilibrium constant for hydration is estimated to be 103,CH2(OH)2 predominates in dilute (<0.1%) solution. In more concentrated solutions, it oligomerizes to HO(CH2O)nH.
Compound: BISOXATIN
SMILES: O=C1Nc2c(cccc2)OC1(c3ccc(O)cc3)c4ccc(O)cc4
InChIKey: BPKUDUSVDVLOPY-UHFFFAOYSA-N
Synonyms: BISOXATIN, 17692-24-9, Bisoxatina, Bisoxatine, Bisoxatinum, Bisoxatin [INN:BAN], LA271A, Bisoxatine [INN-French], Bisoxatinum [INN-Latin], Bisoxatina [INN-Spanish], EINECS 241-681-6, UNII-7C75N0L7FP, Bisoxatin (INN), 2,2-Bis(p-hydroxyphenyl)-2H-1,4-benzoxazin-3(4H)-one, BRN 0567824, 7C75N0L7FP, 2,2-bis(4-hydroxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one, BISOXATIN [INN], 2,2-Bis(4-hydroxyphenyl)-2H-1,4-benzoxazin-3(4H)-one, BISOXATIN [WHO-DD], 2,2-Bis(p-hydroxyphenyl)-3-oxo-dihydrobenzoxazin-(1,4), 2H-1,4-Benzoxazin-3(4H)-one, 2,2-bis(p-hydroxyphenyl)-, DTXSID00170217, Bisoxatine (INN-French), Bisoxatinum (INN-Latin), Bisoxatina (INN-Spanish), RefChem:120494, DTXCID4092708, A06AB09, 2H-1,4-Benzoxazin-3(4H)-one, 2,2-bis(p-hydroxyphenyl)-(8CI), 241-681-6, 2,2-bis(4-hydroxyphenyl)-4H-1,4-benzoxazin-3-one, 2,2-Bis(4-hydroxyphenyl)-2H-benzo[b][1,4]oxazin-3(4H)-one, SCHEMBL443498, orb1698131, BPKUDUSVDVLOPY-UHFFFAOYSA-N, CHEBI:135955, MSK14277, EBC-26622, AKOS022181303, DB09219, HY-121068, CS-0079408, NS00025820, D07531, EN300-18587414, Q4918383, Bisoxatin; 2H-1,4-Benzoxazin-3(4H)-one, 2,2-bis(4-hydroxyphenyl)-; 2H-1,4-Benzoxazin-3(4H)-one, 2,2-bis(p-hydroxyphenyl)- (7CI,8CI); 2,2-Bis(4-hydroxyphenyl)-2H-1,4-benzoxazin-3(4H)-one; 2,2-Bis(p-hydroxyphenyl)-2H-1,4-benzoxazin-3(4H)-one; Bisoxatin
Theoretical properties:
molecular_formula: C20H15NO4
molecular_weight: 333.3 g/mol
exact_mass: 333.10010796 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 78.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bisoxatin is a diarylmethane.
wikipedia: Bisoxatin (formula: C20H15NO4) is a laxative. It can be synthesized from isatin.
Compound: Hidrosmin
SMILES: O=c1c2c(oc(c1)-c3cc(O)c(OC)cc3)cc(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)O)C)cc2OCCO
InChIKey: XYFLWVOTXWXNAM-WTNNCJBMSA-N
Synonyms: Hidrosmin, 115960-14-0, 4I5K8199OQ, F-117, DTXSID90151237, 5-O-(beta-Hydroxyethyl)diosmin, RefChem:914172, DTXCID2073728, 2-(3-hydroxy-4-methoxyphenyl)-5-(2-hydroxyethoxy)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-4H-chromen-4-one, 7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, Venosmil, Hidiosmin, O-(beta-Hydroxyethyl)diosmin, UNII-4I5K8199OQ, F 117, 5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, 5-o-(.beta.-hydroxyethyl)diosmin, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-, C30H36O16, 7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one; 5-O-(beta-Hydroxyethyl)diosmin;, Hidrosmin (mixture), HIDROSMIN [WHO-DD], orb3134461, CHEMBL3707286, SCHEMBL21074303, CHEBI:135840, AKOS015896509, DB13490, HY-105946A, HY-105946, CS-0027006, Q5752914, 2-(3-Hydroxy-4-methoxyphenyl)-5-(2-hydroxyethoxy)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 4H-1-BENZOPYRAN-4-ONE,7-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-B-D-GLUCOPYRANOSYL]OXY]-5-(2-HYDROXYETHOXY)-2-(3-HYDROXY-4-METHOXYPHENYL)-, 5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one, 5-(2-Hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-(2-HYDROXYETHOXY)-2-(3-HYDROXY-4-METHOXYPHENYL)-
Theoretical properties:
molecular_formula: C30H36O16
molecular_weight: 652.6 g/mol
exact_mass: 652.20033506 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 10
heavy_atom_count: 46
topological_polar_surface_area: 244 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hidrosmin is a glycoside and a member of flavonoids.
chembl: HIDROSMIN is a oligosaccharide listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Hidrosmin is a flavone, a type of flavonoid. It is a vasoprotective.
Compound: tribenoside
SMILES: O1C(OCC)[C@H](O)[C@H]([C@H]1[C@H](OCc2ccccc2)COCc3ccccc3)OCc4ccccc4
InChIKey: ULLNJSBQMBKOJH-VIVFLBMVSA-N
Synonyms: tribenoside, 10310-32-4, Hemocuron, Tribenosido, Tribenosidum, TBGF, Ethyl 3,5,6-tri-O-benzyl-D-glucofuranoside, 21401-BA, Z7N0Y673NU, DTXCID003697, tribenol, RefChem:190879, Ciba 21401 Ba, Ciba 21401-Ba, C05AX05, C05CX01, Ba-21401, (2R,3R,4R,5R)-5-(1,2-bis(phenylmethoxy)ethyl)-2-ethoxy-4-phenylmethoxyoxolan-3-ol, 233-687-2, DTXSID7023697, Glyvenol, D-Glucofuranoside, ethyl 3,5,6-tris-O-(phenylmethyl)-, (3R,4R,5R)-4-(Benzyloxy)-5-((R)-1,2-bis(benzyloxy)ethyl)-2-ethoxytetrahydrofuran-3-ol, MFCD00801089, (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol, Tribenzoside, Glyvenal, C29H34O6, Glivenol, Tribenosidum [INN-Latin], Tribenosido [INN-Spanish], UNII-Z7N0Y673NU, Tribenoside CRS, Tribenoside [USAN:INN:BAN:JAN], EINECS 233-687-2, Ba 21401, BG-356, TRIBENOSIDE [MI], Prestwick3_001019, TRIBENOSIDE [INN], TRIBENOSIDE [JAN], Ethyl-3,5,6-tri-O-benzyl-D-glucofuranoside, DSSTox_CID_3697, TRIBENOSIDE [USAN], TRIBENOSIDE [MART.], BSPBio_001177, TRIBENOSIDE [WHO-DD], BPBio1_001295, Ethyl 3,5,6-tris-O-(phenylmethyl)-D-glucofuranoside, orb1306847, SCHEMBL7192326, CHEMBL3301681, D-Glucofuranoside, ethyl-3,5,6-tris-o-(phenylmethyl)-, CHEBI:91780, Ethyl 3,5,6-tri-O-benzyl-D-glucofuranoside;Ethyl 3,5,6-tri-O-benzyl-D-glucofuranoside, ULLNJSBQMBKOJH-VIVFLBMVSA-N, HMS2098K19, HMS3715K19, TRIBENOSIDE [EP MONOGRAPH], Ba 2140, EX-A4214, AKOS022185031, CCG-221019, DB13227, ME02540, (3R,4R,5R)-4-benzyloxy-5-[(1R)-1,2-dibenzyloxyethyl]-2-ethoxy-tetrahydrofuran-3-ol, NCGC00179274-01, BS-25775, HY-108249, AB00514005, CS-0027714, F20469, Glucofuranoside, ethyl-3,5,6-tri-o-benzyl-, D-, Q533119, SR-01000872695, SR-01000872695-1, BRD-A60294240-001-01-1, BRD-A60294240-001-03-7, (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxy-3-oxolanol
Theoretical properties:
molecular_formula: C29H34O6
molecular_weight: 478.6 g/mol
exact_mass: 478.23553880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 13
heavy_atom_count: 35
topological_polar_surface_area: 66.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxy-3-oxolanol is a glycoside.
chembl: TRIBENOSIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tribenoside (Glyvenol) is a vasoprotective drug used to treat hemorrhoids. It has mild anti-inflammatory, analgesic, and wound healing properties. Tribenoside stimulates laminin α5 production and laminin-332 deposition to help repair the basement membrane during the wound healing process. It is a mixture of the α- and β-anomers.
Tribenoside has been shown to induce drug hypersensitivity syndrome in association with CMV reactivation.
Compound: Feprazone
SMILES: O=C1N(N(c2ccccc2)C(C1CC=C(C)C)=O)c3ccccc3
InChIKey: RBBWCVQDXDFISW-UHFFFAOYSA-N
Synonyms: Feprazone, 30748-29-9, Prenazone, Fenilprenazone, Phenylprenazone, Feprazona, DA 2370, Feprazonum, DA-2370, 4-(3-Methyl-2-butenyl)-1,2-diphenyl-3,5-pyrazolidinedione, 7BVX6J0CGR, DTXSID3023051, DTXCID203051, 4-(3-methylbut-2-enyl)-1,2-diphenylpyrazolidine-3,5-dione, RefChem:598945, M01AX18, M02AA16, DA2370, 250-324-3, Methrazone, Pheprazone, Analud, 4-(3-methylbut-2-en-1-yl)-1,2-diphenylpyrazolidine-3,5-dione, 3,5-Pyrazolidinedione, 4-(3-methyl-2-buten-1-yl)-1,2-diphenyl-, 4-Prenyl-1,2-diphenyl-3,5-dioxopyrazolidine, 4-Prenyl-1,2-diphenyl-3,5-pyrazolidinedione, DA2370; Prenazone;Zepelin, 4-(2-Isopentenyl)-1,2-diphenyl-3,5-pyrazolidinedione, 3,5-Pyrazolidinedione, 4-(3-methyl-2-butenyl)-1,2-diphenyl-, NCGC00164582-01, 4-(3-Methyl-2-buten-1-yl)-1,2-diphenyl-3,5-pyrazolidinedione, 3,5-PYRAZOLIDINEDIONE, 1,2-DIPHENYL-4-(3-METHYL-2-BUTENYL)-, Feprazonum [INN-Latin], Feprazona [INN-Spanish], CAS-30748-29-9, EINECS 250-324-3, UNII-7BVX6J0CGR, BRN 3984862, Feprazone [INN:BAN:JAN], 1,2-Diphenyl-4-(3-methyl-2-butenyl)-3,5-pyrazolidinedione, Feprazone (Standard), 4-(beta-Isoamylenyl)-1,2-diphenyl-3,5-pyrazolidinedione, Feprazone (JAN/INN), FEPRAZONE [INN], FEPRAZONE [JAN], FEPRAZONE [MI], FEPRAZONE [MART.], FEPRAZONE [WHO-DD], Oprea1_389577, SCHEMBL24186, orb1299562, CHEMBL1452696, CHEBI:31603, 4-(3-methylbut-2-enyl)-1,2-diphenyl-pyrazolidine-3,5-dione, MSK10339, Tox21_112208, BDBM50248306, AKOS015895168, Tox21_112208_1, AC-2079, DB13364, FF37355, HY-114911R, NCGC00164582-02, BS-42186, DB-047893, HY-114911, CS-0064633, NS00007046, D01305, SBI-0654133.0001, Q999936, 4-(.beta.-Isoamylenyl)-1,2-diphenyl-3,5-pyrazolidinedione, 4-(3-methyl-2-butenyl)-1,2-diphenyl-3,5-dioxo-pyrazolidine, 4-(3-methyl-2-butenyl)-1,2-diphenyl-3,5-dioxopyrazolidine
Theoretical properties:
molecular_formula: C20H20N2O2
molecular_weight: 320.4 g/mol
exact_mass: 320.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 40.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Feprazone is an organic molecular entity.
chembl: FEPRAZONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Feprazone (or prenazone)  is a drug used for joint and muscular pain.
It is an analog of phenylbutazone but instead of a n-butyl group it is prenylated.
Compound: Mofebutazone
SMILES: O=C1N(NC(C1CCCC)=O)c2ccccc2
InChIKey: REOJLIXKJWXUGB-UHFFFAOYSA-N
Synonyms: Mofebutazone, 2210-63-1, Monophenylbutazone, 4-butyl-1-phenylpyrazolidine-3,5-dione, Mophebutazone, 2 Fdbp, Mofebutazona, Mofebutazonum, Monazone, 4-Butyl-1-phenyl-3,5-pyrazolidinedione, 4-Butyl-1-phenyl-3,5-dioxopyrazolidine, SPW36WUI5Z, 2-Phenyl-3,5-dihydroxy-4-butylpyrazolidine, NSC-73725, DTXSID4023331, CHEBI:76252, 1-phenyl-4-n-butyl-3,5-dioxopyrazolidine, RefChem:159305, DTXCID203331, M01AA02, M02AA02, 218-641-1, Mobutazon, Mobuzon, Mobutazone, Monorheumetten, Monazan, Monobutyl, Reumatox, Mozol, Arcobutine, Corbuton, Monomil, Monozon, Arcomonol tablets, 3,5-PYRAZOLIDINEDIONE, 4-BUTYL-1-PHENYL-, NSC 73725, MLS002693879, Mofebutazone (INN), 1-Phenyl-4-butyl-3,5-pyrazolidinedione, 4-Butyl-3,5-diketo-1-phenylpyrazolidine, MOFEBUTAZONE [INN], Mofesal, Monazon, Mofebutazonum [INN-Latin], Mofebutazona [INN-Spanish], mofebutazon, Monazone (TN), EINECS 218-641-1, BRN 0213056, UNII-SPW36WUI5Z, Mofebutazone [INN:DCF], MOFEBUTAZONE [MI], 3, 4-butyl-1-phenyl-, Phenylbutazone Impurity 12, SCHEMBL23506, MOFEBUTAZONE [MART.], MOFEBUTAZONE [WHO-DD], orb1299571, CHEMBL1892201, SCHEMBL27513530, HMS3094E11, MSK11355, NSC73725, MFCD00022559, AKOS015962258, DB13629, HY-W009640, 4-butyl-1-phenyl-pyrazolidine-3,5-dione, AS-56394, DA-65576, SMR001559820, NS00002551, D07262, G77468, Q6890329
Theoretical properties:
molecular_formula: C13H16N2O2
molecular_weight: 232.28 g/mol
exact_mass: 232.121177757 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 49.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mofebutazone is a pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.
chebi: A pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain.
chembl: MOFEBUTAZONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mofebutazone (or monophenylbutazone) is a drug used for joint and muscular pain. It is a 3,5-pyrazolinedione derivative.
The drug binds to plasma albumin and competes with drugs such as coumarin anticoagulants, indomethacin and glucocorticoids.
Compound: Dimethyl pimelimidate
SMILES: O(C(=N)CCCCCC(OC)=N)C
InChIKey: LRPQMNYCTSPGCX-UHFFFAOYSA-N
Synonyms: Dimethyl pimelimidate, 36875-25-9, L9U23Y3EV3, Heptanediimidic acid, dimethyl ester, DTXSID80905140, RefChem:134266, DTXCID401334244, dimethyl heptanediimidate, 1,7-dimethyl heptanediimidate, Dimethyl heptane-1,7-diimidate dihydrochloride, Dimethyl heptanebis(imidate), UNII-L9U23Y3EV3, SCHEMBL43895, EINECS 261-320-6, NSC 341945, LS-13703, Q5277319
Theoretical properties:
molecular_formula: C9H18N2O2
molecular_weight: 186.25 g/mol
exact_mass: 186.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 13
topological_polar_surface_area: 66.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dimethyl pimelimidate (DMP) is an organic chemical compound with two functional imidate groups.  It is usually available as the more stable dihydrochloride salt.  It binds free amino groups at pH range 7.0-10.0 to form amidine bonds.