JAZL/ChemGist-CHON huggingface dataset:
Compound: Isoaminile
SMILES: N#CC(c1ccccc1)(C(C)C)CC(N(C)C)C
InChIKey: WFLSCFISQHLEED-UHFFFAOYSA-N
Synonyms: Isoaminile, 77-51-0, Isoaminilo, Dimyril, Isoaminilum, 2c-b-an, R4823W2PQL, DTXSID5057830, DTXCID2031619, RefChem:923624, R05DB04, 201-033-5, 4-dimethylamino-2-isopropyl-2-phenylvaleronitrile/OD/ alpha-(2-(dimethylamino)pro pyl)-alpha-(1-methylethyl)benzeneacetonitrile, Aprecon, Isoaminil, Nullatuss, 4-Dimethylamino-2-isopropyl-2-phenylvaleronitrile, 4-(dimethylamino)-2-phenyl-2-propan-2-ylpentanenitrile, Isoaminile (INN), 4-(Dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile, VALERONITRILE, 4-(DIMETHYLAMINO)-2-ISOPROPYL-2-PHENYL-, ISOAMINILE [INN], Isoaminilum [INN-Latin], Isoaminilo [INN-Spanish], Benzeneacetonitrile, .alpha.-[2-(dimethylamino)propyl]-.alpha.-(1-methylethyl)-, Isoaminile [INN:BAN:DCF], EINECS 201-033-5, BRN 2849321, UNII-R4823W2PQL, Peracon (TN), 4-(Dimethylamino)-2-isopropyl-2-phenylvaleronitrile, ISOAMINILE [MI], Benzeneacetonitrile, alpha-(2-(dimethylamino)propyl)-alpha-(1-methylethyl)-, ISOAMINILE [MART.], ISOAMINILE [WHO-DD], SCHEMBL1642905, CHEMBL2105002, WFLSCFISQHLEED-UHFFFAOYSA-, CHEBI:134996, Tox21_113743, EBC-71083, CAS-77-51-0, NCGC00253611-01, NS00004026, D08088, 4-Dimethylamino-2-isopropyl-2-phenylvaleronitril, EN300-18567807, Q6085251, 3-CYANO-5-DIMETHYLAMINO-3-PHENYL-2-METHYLHEXANE, 4-(Dimethylamino)-2-isopropyl-2-phenylpentanenitrile #, Benzeneacetonitrile,a-[2-(dimethylamino)propyl]-a-(1-methylethyl)-, .alpha.-[.beta.-(Dimethylamino)propyl]-.alpha.-isopropylphenylacetonitrile, .alpha.-Isopropyl-.alpha.-[2-(dimethylamino)propyl]phenylacetonitrile, .ALPHA.-(.BETA.-DIMETHYLAMINOPROPYL)-.ALPHA.-ISOPROPYLPHENYLACETONITRILE, .ALPHA.-(2-(DIMETHYLAMINO)PROPYL)-.ALPHA.-(1-METHYLETHYL)BENZENEACETONITRILE, InChI=1/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3
Theoretical properties:
molecular_formula: C16H24N2
molecular_weight: 244.37 g/mol
exact_mass: 244.193948774 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 27 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isoaminile is an alkylbenzene.
chembl: ISOAMINILE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Isoaminile is an antitussive (cough suppressant) used under the trade-name Peracon.
The normal therapeutic dose is 40–80 mg of the cyclamate salt, with a maximum of five doses in a 24-hour period. In addition to its central antitussive effects, it is also an anticholinergic, exhibiting both antimuscarinic and antinicotinic actions.
Compound: Benproperine
SMILES: O(c1c(cccc1)Cc2ccccc2)CC(N3CCCCC3)C
InChIKey: JTUQXGZRVLWBCR-UHFFFAOYSA-N
Synonyms: Benproperine, 2156-27-6, Cofrel, benproperina, Benproperinum, 1-(2-(2-Benzylphenoxy)-1-methylethyl)piperidine, 3AA6IZ48YK, ASA 158/5 FREE BASE, ASA-158/5 FREE BASE, DTXSID10862853, 1-(1-Methyl-2-((alpha-phenyl-o-tolyl)oxy)ethyl)piperidine, RefChem:117022, ASA-158-5 free base, CHEBI:37560, DTXCID90811566, R05DB02, ASA-158-5, 1-(1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-piperidine and 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate) (2:1), Benproperine [INN], 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine, Benproperine (INN), Benproperinum [INN-Latin], Bemproperina [INN-Spanish], Bemproperina, Benproperin, benproper-inum, Cofrel (TN), BRN 1258822, PIPERIDINE,1-[1-METHYL-2-[2-(PHENYLMETHYL)PHENOXY]ETHYL]-, BENPROPERINE [MI], UNII-3AA6IZ48YK, BENPROPERINE [MART.], BENPROPERINE [WHO-DD], SCHEMBL142207, orb1689923, CHEMBL2105910, SCHEMBL29619460, CHEBI:94380, 1-(2-(2-Benzilfenossi)-1-metiletil)-piperidina [Italian], Piperidine, 1-(1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-, Piperidine, 1-(1-methyl-2-((alpha-phenyl-o-tolyl)oxy)ethyl)-, ASA 158/5 [AS PHOSPHATE], AKOS015962139, DB13309, MRF-0000197, AC-15848, CS-0063669, NS00000607, D07512, AB00698314-05, 1-(2-(2-Benzilfenossi)-1-metiletil)-piperidina, 5-20-02-00159 (Beilstein Handbook Reference), Q818139, BRD-A42423104-001-01-4
Theoretical properties:
molecular_formula: C21H27NO
molecular_weight: 309.4 g/mol
exact_mass: 309.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-[1-[2-(phenylmethyl)phenoxy]propan-2-yl]piperidine is a diarylmethane.
chembl: BENPROPERINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Benproperine (INN) is a cough suppressant. It has been marketed in multiple countries in Central America and Europe, as the phosphate or pamoate salts in either tablet, dragée, or syrup form. Trade names include Blascorid in Italy and Sweden, Pectipront and Tussafug in Germany, and Pirexyl in Scandinavia. The recommended dosage for adults is 25 to 50 mg two to four times daily, and for children 25 mg once or twice daily. Adverse effects include dry mouth, dizziness, fatigue, and heartburn.
Compound: Dimemorfan
SMILES: N1([C@@H]2[C@@H]3[C@](c4cc(C)ccc4C2)(CCCC3)CC1)C
InChIKey: KBEZZLAAKIIPFK-NJAFHUGGSA-N
Synonyms: Dimemorfan, Dimemorfane, Dimemorfano, Dimemorfanum, 36309-01-0, d-3-Methyl-N-methylmorphinan, 623OAC38YU, DTXSID301043335, dinemorphan, RefChem:134149, R05DA11, DTXCID301525989, (1S,9S,10S)-4,17-dimethyl-17-azatetracyclo(7.5.3.0^(1,10).0^(2,7))heptadeca-2,4,6-triene, 252-963-3, Dimemorfan [INN], 3,17-Dimethylmorphinan, (+)-3,17-Dimethylmorphinan, 36304-82-2, (1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene, N,3-Dimethylmorphinan, Dimemorphan, 3,N-Dimethylmorphinan, Dimemorfane [INN-French], Dimemorfanum [INN-Latin], Dimemorfano [INN-Spanish], UNII-623OAC38YU, 3,N-Dimethylmorphinan [IUPAC], AT 17, EINECS 252-963-3, DIMEMORFAN [MI], DIMEMORFAN [WHO-DD], SCHEMBL499349, CHEMBL2106325, CHEMBL5997273, CHEBI:135048, KBEZZLAAKIIPFK-NJAFHUGGSA-N, BDBM587503, DB13810, US11535596, Compound Dimemorfan (DIM), NS00089284, Q5277240, BRD-K29812331-011-01-7, Morphinan, 3,17-dimethyl-, (9alpha,13alpha,14alpha)-, (4bS,8aS,9S)-3,11-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epiminoethano)phenanthrene
Theoretical properties:
molecular_formula: C18H25N
molecular_weight: 255.4 g/mol
exact_mass: 255.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dimemorfan is a morphinane alkaloid.
chembl: DIMEMORFAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dimemorfan (INN; JAN dimemorfan phosphate; also known as dimemorphan and 3,17-dimethylmorphinan; brand names Astomin, Dastosirr, and Tusben) is an antitussive (cough suppressant) of the morphinan family that is widely used in Japan and is also marketed in Spain and Italy. It was developed by Yamanouchi Pharmaceutical (now Astellas Pharma) and introduced in Japan in 1975. It was later introduced in Spain in 1981 and Japan in 1985.
Compound: Normethadone
SMILES: O=C(C(c1ccccc1)(c2ccccc2)CCN(C)C)CC
InChIKey: WCJFBSYALHQBSK-UHFFFAOYSA-N
Synonyms: Normethadone, Mepidon, Isomethadone I, Eucopon, Phenyldimazone, Hoechst 10582, Normetadona, Normethadonum, Normetadone, 6-Dimethylamino-4,4-diphenyl-3-hexanone, 467-85-6, KR2L2A68XL, HOECHST-10582, NSC-19598, IDS-NN-007, J5.915C, 6-(dimethylamino)-4,4-diphenylhexan-3-one, DTXSID6057748, DTXCID7031537, nor-methadone, RefChem:166649, R05DA06, 6-dimethylamino-4,4-diphenylhexan-3-one, 207-401-1, Desmethylmethadone, Noramidone, Normedon, Dacartil, Isoamidone I, Normetadone [DCIT], Normetadona [INN-Spanish], Normethadonum [INN-Latin], NSC 19598, Normethadone [INN:BAN:DCF], UNII-KR2L2A68XL, EINECS 207-401-1, DEA No. 9635, 3-HEXANONE, 6-(DIMETHYLAMINO)-4,4-DIPHENYL-, Normethadone (INN), NORMETHADONE [INN], BRN 2748978, 6-Dimethylamino-4,4-diphenyl-3-hexanon, Normethadon, 1-dimethylamino-3,3-diphenyl-4-hexanone, AI3-23988, NONMETHADONE, 3-Hexanone,4-diphenyl-, NORMETHADONE [MI], SCHEMBL24337, 4-14-00-00297 (Beilstein Handbook Reference), NORMETHADONE [WHO-DD], CHEMBL346331, CHEBI:135242, WLN: 2VXR&R&2N1&1, NSC19598, Tox21_113687, BDBM50585104, 6-Dimethylamio-4-diphenyl-3-hexanone, DB11609, NCGC00249911-01, CAS-467-85-6, NS00008934, D07384, Q1218578, propane, 1-dimethylamino-3-ethylcarbonyl-3,3-diphenyl-, 1,1-DIPHENYL-1-(2-DIMETHYLAMINOETHYL)-2-BUTANONE
Theoretical properties:
molecular_formula: C20H25NO
molecular_weight: 295.4 g/mol
exact_mass: 295.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Normethadone is a diarylmethane.
chembl: NORMETHADONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Normethadone (INN, BAN; brand names Ticarda,  Cophylac, Dacartil, Eucopon, Mepidon, Noramidone, Normedon, and others), also known as desmethylmethadone or phenyldimazone, is a synthetic opioid analgesic and antitussive agent.
Normethadone is listed under the Single Convention on Narcotic Drugs 1961 and is a Schedule I Narcotic controlled substance in the United States, with a DEA ACSCN of 9635 and an annual manufacturing quota of 2 grams.  The salts in use are the hydrobromide (free base conversion ratio 0.785), hydrochloride (0.890), methyliodide (0.675), oxalate (0.766), picrate (0.563), and the 2,6-ditertbutylnapthalindisulphonate (0.480).
Compound: Sobrepin
SMILES: OC(C1CC=C(C)[C@H](C1)O)(C)C
InChIKey: OMDMTHRBGUBUCO-GKAPJAKFSA-N
Synonyms: Sobrepin, DTXSID60185983, RefChem:931900, DTXCID00108474, (1S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol, SCHEMBL19835, 32226-54-3, NS00029235, Q3963210
Theoretical properties:
molecular_formula: C10H18O2
molecular_weight: 170.25 g/mol
exact_mass: 170.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: (-)-Verbenone
SMILES: O=C1C=C([C@H]2C([C@@H]1C2)(C)C)C
InChIKey: DCSCXTJOXBUFGB-JGVFFNPUSA-N
Synonyms: (-)-Verbenone, 1196-01-6, Levoverbenone, (1S)-(-)-Verbenone, l-Verbenone, Pin-2-en-4-one, (S)-verbenone, Laevo-verbenone, Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S,5S)-, Verbenone, (-)-, Verbenone, (1s)-, NSC-6831, (1S)-(-)-cis-Verbenone, L(-)-Verbenone, UNII-2XP0J7754U, DTXSID9035620, (S)-(-)-Verbenone, 2XP0J7754U, EINECS 214-807-2, AI3-23128, LEVOVERBENONE [WHO-DD], DTXCID7015620, CHEBI:78316, Bicyclo(3.1.1)hept-3-en-2-one, 4,6,6-trimethyl-, (1S,5S)-, S-Verbenone, (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one, (1S,5S)-2,6,6-trimethylbicyclo(3.1.1)hept-2-en-4-one, RefChem:153235, 4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-one, (1S,5S)-, 4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one, (1S,5S)-, 80-57-9, Bicyclo(3.1.1)hept-3-en-2-one, 4,6,6-trimethyl-, (1S)-, Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S)-, DCSCXTJOXBUFGB-JGVFFNPUSA-N, (1S,5S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one, MFCD00065445, (1S)-(-)-(-)-Verbenone, Verbenone, (L)-, NSC 6831, (-)-cis-verbenone, VERBENONE,(L), l-verbenoe, (1S,5S)-(-)-Verbenone, 2-Pinen-4-one, (1S,5S)-(-)-, Verbenone (Standard), SCHEMBL21046, orb1301703, CHEMBL2426701, HY-N6661R, NSC6831, (1S)-(-)-Verbenone, 94%, HY-N6661, MSK15020, Tox21_301431, EBC-46181, s5680, (1S)-(-)-Verbenone, >=93%, AKOS028108922, CCG-266207, DB13391, FV01753, NCGC00255438-01, AS-70360, SY106908, (1S)-(-)-Verbenone, analytical standard, CAS-1196-01-6, CS-0083199, NS00120940, EN300-69894, D92784, F861645, Q6535827, Z1123686398
Theoretical properties:
molecular_formula: C10H14O
molecular_weight: 150.22 g/mol
exact_mass: 150.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.975-0.981
solubility: Practically insoluble to insoluble in water; soluble in non-polar solvents
Descriptions:
pubchem: (S)-(-)-verbenone is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has a role as an expectorant. It is an enantiomer of a (R)-(+)-verbenone.
chebi: A 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have <i>S</i> configuration.
chembl: LEVOVERBENONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Verbenone is a natural organic compound classified as a terpene that is found naturally in a variety of plants.  The chemical has a pleasant characteristic odor. Besides being a natural constituent of plants, it and its analogs are insect pheromones. In particular, verbenone when formulated in a long-lasting matrix has an important role in the control of bark beetles such as the mountain pine beetle and the Southern pine bark beetle.
Compound: Dihydroxymalonic acid
SMILES: O=C(O)C(O)(O)C(=O)O
InChIKey: VUCKYGJSXHHQOJ-UHFFFAOYSA-N
Synonyms: Dihydroxymalonic acid, 560-27-0, 2,2-dihydroxypropanedioic acid, Propanedioic acid, dihydroxy-, UNII-OT429C180H, OT429C180H, EINECS 209-208-8, MESOXALIC ACID, HYDRATE, DTXSID70905078, MESOXALIC ACID HYDRATE [MI], PROPANEDIOIC ACID, OXO-, HYDRATE, PROPANEDIOIC ACID, 2,2-DIHYDROXY-, RefChem:133995, DTXCID501334180, 209-208-8, MESOXALIC ACID HYDRATE, VUCKYGJSXHHQOJ-UHFFFAOYSA-N, 2,2-Dihydroxymalonic acid, Dihydroxypropanedioic acid, sodium 2,2-dihydroxymalonate, Ketomalonic acid 1-hydrate, Dioxymalonsaure, 2,2-Dihydroxy-malonic acid, SCHEMBL28847, 2,2-Dihydroxymalonic acid #, 2,2-DIHYDROXYMALONICACID, CHEBI:143542, AKOS006274898, SB84281, DB-329534, NS00043636, Q2823257
Theoretical properties:
molecular_formula: C3H4O6
molecular_weight: 136.06 g/mol
exact_mass: 136.00078784 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydroxymalonic acid is this compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. It is a dicarboxylic acid and a 1,1-diol.
chebi: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
wikipedia: Dihydroxymalonic acid is an organic compound with formula C3H4O6 or HO-(C=O)-C(OH)2-(C=O)-OH, found in some plants such as alfalfa and in beet molasses.
The compound is also called dihydroxymesoxalic acid and dihydroxypropanedioic acid.  It can be viewed as a hydrate derivative of mesoxalic acid, and is often called mesoxalic acid monohydrate and similar names. This compound is unusual in containing stable geminal hydroxy groups.
Dihydroxymalonic acid is a water-soluble white solid.  It crystallizes in deliquescent prisms that melt between 113 °C and 121 °C without loss of water.  It has been used in medical research as a hypoglycemic agent  and was patented in the United States in 1997 as a fast-acting antidote to cyanide poisoning.
SMILES: O=C(OC)/C=C/c1ccccc1
InChIKey: CCRCUPLGCSFEDV-BQYQJAHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>E</i> (<i>trans</i>) isomer of methyl cinnamate.
chembl: E-METHYL CINNAMATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCCCCCC/C=C/C[C@H](O)CCCCCC
InChIKey: WBHHMMIMDMUBKC-XLNAKTSKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A straight-chain, 18:1, long-chain fatty acid having a <i>trans</i>- double bond at position 9 and an <i>R</i>-oriented hydroxy group at position 12.
chembl: RICINOLEIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1,3,5,7-Octatetrayne
SMILES: C(C#CC#C)#CC#[C]
InChIKey: GTEOCQSGHJLKQX-UHFFFAOYSA-N
Synonyms: 1,3,5,7-Octatetrayne, 6165-96-4, DTXSID40210666, RefChem:1052540, DTXCID70133157, octa-1,3,5,7-tetrayne, octatetrayne, CH.equiv.CC.equiv.CC.equiv.CC.equiv.CH, OCTATETRAYNYL RADICAL, SCHEMBL183283, H(C=C)4H, SCHEMBL8770026, SCHEMBL8770031, CDGAYCHXIBGGNI-UHFFFAOYSA-N, H-(C=C)4-H, Q7076757
Theoretical properties:
molecular_formula: C8H2
molecular_weight: 98.10 g/mol
exact_mass: 98.0156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL144720
SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@]([C@@H](CC)CC4)(C)CC3)CCC1CCCC2)C
InChIKey: JWMFYGXQPXQEEM-WZBAXQLOSA-N
Synonyms: SCHEMBL144720, SCHEMBL390563, SCHEMBL390564, NS00095888, Q2700511
Theoretical properties:
molecular_formula: C21H36
molecular_weight: 288.5 g/mol
exact_mass: 288.281701148 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 21
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pregnane is a steroid fundamental parent.
SMILES: O=C/1N(C2OC(C(O)CC2)C)C(C(C(=O)NC)C)C(\C1=C(\O)/C=C/C(=C/C(C3OC4(OC(C3C)C=CC45OC5)C)C)/C)=O
InChIKey: KVTPRMVXYZKLIG-ZZVDZKOVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monocarboxylic acid amide that is a broad-spectrum antibiotic produced by <em>Streptomyces lydicus</em>.
Compound: propentofylline
SMILES: O=c1n(c(=O)c2n(CCC)cnc2n1C)CCCCC(=O)C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Synonyms: propentofylline, 55242-55-2, Propentophylline, HWA-285, HWA 285, Propentofyllinum, 3,7-Dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-1H-purine-2,6-dione, Propentofilina, 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-, NSC-752424, 5RTA398U4H, DTXSID4045189, DTXCID2025189, 1-(5'-oxohexyl)-3-methyl-7-propylxanthine, RefChem:869635, N06BC02, 3-methyl-1-(5-oxohexyl)-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 611-242-7, Hextol, Albert-285, 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione, 3-Methyl-1-(5-oxohexyl)-7-propylxanthine, 3-methyl-1-(5-oxohexyl)-7-propyl-1H-purine-2,6(3H,7H)-dione, Karsivan, 3-Methyl-1-(5-Oxohexyl)-7-Propyl-3,7-Dihydro-1h-Purine-2,6-Dione, NCGC00015861-04, Propentofylina, HOE-285, Propentofylina [INN-Spanish], Propentofyllinum [INN-Latin], CAS-55242-55-2, SR-01000075642, BRN 1156290, UNII-5RTA398U4H, Viviq, Propentofylline [INN:BAN:JAN], 3arx, POY, Propentofylline, solid, 3as2, Spectrum3_001834, Lopac-P-9689, Propentofylline (JAN/INN), PROPENTOFYLLINE [MI], Lopac0_001015, SCHEMBL74602, BSPBio_003507, PROPENTOFYLLINE [INN], PROPENTOFYLLINE [JAN], 5-26-14-00082 (Beilstein Handbook Reference), MLS001060796, 3-methyl-1-(5-oxohexyl)-7-propyl-purine-2,6-dione, orb1705956, PROPENTOFYLLINE [MART.], CHEMBL1079905, PROPENTOFYLLINE [WHO-DD], CHEBI:32061, KBio3_003012, GLXC-08104, HMS2197A12, HMS3263K11, HMS3355F02, RYB51637, Tox21 110247, Tox21_110247, Tox21_501015, BDBM50492435, MFCD00133785, NSC752424, AKOS016003243, Tox21_110247_1, CCG-205095, DB06479, FP27197, LP01015, NSC 752424, SDCCGSBI-0050988.P003, NCGC00015861-01, NCGC00015861-02, NCGC00015861-03, NCGC00015861-06, NCGC00015861-07, NCGC00015861-08, NCGC00015861-09, NCGC00094307-01, NCGC00094307-02, NCGC00094307-03, NCGC00178023-01, NCGC00261700-01, SMR000486263, SBI-0050988.P002, 1-(5-Oxohexyl)-3-methyl-7-propylxanthine, DB-052700, HY-107203, CS-0027629, EU-0101015, NS00015462, D01630, P 9689, Q2888695, SR-01000075642-1, SR-01000075642-5, BRD-K59273480-001-01-5, BRD-K59273480-001-10-6
Theoretical properties:
molecular_formula: C15H22N4O3
molecular_weight: 306.36 g/mol
exact_mass: 306.16919058 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 75.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Propentofylline is an oxopurine.
chembl: PROPENTOFYLLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Propentofylline (HWA 285) is a xanthine derivative drug with purported neuroprotective effects.
Compound: Fenozolone
SMILES: O=C1N=C(NCC)OC1c2ccccc2
InChIKey: RXOIEVSUURELPG-UHFFFAOYSA-N
Synonyms: Fenozolone, 15302-16-6, Ordinator, Fenozolona, Fenozolonum, LD 3394, LD-3394, 1NZI4LMU6G, 2-Ethylamino-5-phenyl-2-oxazolin-4-one, DTXSID00864583, 2-(ethylamino)-5-phenyl-4,5-dihydro-1,3-oxazol-4-one, RefChem:140188, DTXCID70813083, N06BA08, 239-339-6, LD3394; Ordinator, 2-ethylimino-5-phenyl-1,3-oxazolidin-4-one, 2-Ethylamino-4-oxo-5-phenyl-2-oxazolin, Fenozolone (INN), FENOZOLONE [INN], Fenozolone [INN:DCF], Fenozolonum [INN-Latin], Fenozolona [INN-Spanish], 2-(Ethylamino)-5-phenyl-2-oxazolin-4-one, EINECS 239-339-6, UNII-1NZI4LMU6G, 5-Phenyl-2-ethylamino-4-oxazolinone, 5-Phenyl-2-(ethylimino)-4-oxazolidone, 2-Ethylamino-4-oxo-5-phenyl-delta(sup 2)-oxazoline, FENOZOLONE [MI], 2-Oxazolin-4-one, 2-ethylamino-5-phenyl-, FENOZOLONE [MART.], FENOZOLONE [WHO-DD], SCHEMBL727655, CHEMBL2104907, SCHEMBL28325327, CHEBI:134865, RXOIEVSUURELPG-UHFFFAOYSA-N, AKOS022505988, DB13341, NS00008021, D07344, 2-(Ethylamino)-5-phenyl-1,3-oxazol-4(5H)-one, Q2784534
Theoretical properties:
molecular_formula: C11H12N2O2
molecular_weight: 204.22 g/mol
exact_mass: 204.089877630 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fenozolone is a member of benzenes.
chembl: FENOZOLONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fenozolone (Ordinator) was developed by Laboratoires Dausse in the 1960s and is a psychostimulant related to pemoline.