JAZL/ChemGist-CHON huggingface dataset:
Compound: Transcycline
SMILES: O=C1c2c(O)cccc2[C@](O)(C)C3C1=C(O)[C@]4(O)C(=O)C(=C(O)[C@H]([C@@H]4C3)N(C)C)C(=O)NCN5CCCC5
InChIKey: HMEYVGGHISAPJR-VQCPGFMQSA-N
Synonyms: Transcycline, Tetraverin, DTXCID303568, DTXSID7023568, Colbiocin, NCGC00016537-01, CAS-751-97-3, NSC-50352, SCHEMBL155639, CHEMBL261458, SCHEMBL29742610, Tox21_110483, Tox21_110483_1, NCGC00185072-01, NCGC00263906-02, (4S,4aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, NS00037688
Theoretical properties:
molecular_formula: C27H33N3O8
molecular_weight: 527.6 g/mol
exact_mass: 527.22676502 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 38
topological_polar_surface_area: 171 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A derivative of tetracycline in which the amide function is substituted with a pyrrolidinomethyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Formic acid (ammonium salt)
SMILES: O=CO.N
InChIKey: VZTDIZULWFCMLS-UHFFFAOYSA-N
Synonyms: Formic acid (ammonium salt), MFCD00013103, Ammoniumformiat, ammonia;formic acid, Ammonium formate, 96%, SCHEMBL2303, Ammonium formate, 99.9%, SCHEMBL3979496, SCHEMBL5685997, CHEMBL3971228, SCHEMBL27751308, Ammonium formate, purum, >=98%, AKOS015903408, Ammonium formate, reagent grade, 97%, BP-31032, Ammonium formate, SAJ first grade, >=95.0%, Ammonium formate, >=99.995% trace metals basis, F094457, Ammonium formate, for mass spectrometry, >=99.0%, Ammonium formate, anhydrous, free-flowing, Redi-Dri(TM), reagent grade, 97%
Theoretical properties:
molecular_formula: CH5NO2
molecular_weight: 63.056 g/mol
exact_mass: 63.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
chebi: The ammonium salt of formic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ammonium chloride is an inorganic chemical compound with the chemical formula NH4Cl, also written as [NH4]Cl. It is an ammonium salt of hydrogen chloride. It consists of ammonium cations [NH4]+ and chloride anions Cl−. It is a white crystalline salt that is highly soluble in water. Solutions of ammonium chloride are mildly acidic. In its naturally occurring mineralogic form, it is known as salammoniac. The mineral is commonly formed on burning coal dumps from condensation of coal-derived gases. It is also found around some types of volcanic vents. It is mainly used as fertilizer and a flavouring agent in some types of liquorice. It is a product of the reaction of hydrochloric acid and ammonia.
Compound: Fenyramidol
SMILES: OC(c1ccccc1)CNc2ncccc2
InChIKey: ZEAJXCPGHPJVNP-UHFFFAOYSA-N
Synonyms: Fenyramidol, Phenyramidol, Cabral, Evasprin, Evasprine, Bonapar, 553-69-5, Abbolexin, Feniramidol, Feniramidolo, Fenyramidolum, (+-)-Phenyramidol, Miodar, MJ-505, NSC-23634, 2-(beta-Hydroxyphenethylamino)pyridine, Analexin, R3V02WL7O3, alpha-(2-Pyridylaminomethyl)benzyl alcohol, DTXSID00862185, BENZYL ALCOHOL, alpha-((2-PYRIDYLAMINO)METHYL)-, 1-phenyl-2-[(pyridin-2-yl)amino]ethan-1-ol, 1-phenyl-2-((pyridin-2-yl)amino)ethan-1-ol, RefChem:598944, DTXCID80810987, alpha-((2-Pyridinylamino)methyl)benzenemethanol, 209-044-7, Vilexin, Evaspirine, Phenylramidol, 1-phenyl-2-(pyridin-2-ylamino)ethanol, NSC 23634, Benzenemethanol, .alpha.-[(2-pyridinylamino)methyl]-, 1-Phenyl-2-(2-pyridinylamino)ethanol, Phenyramidol (Hydrochloride), (+/-)-PHENYRAMIDOL, Benzyl alcohol, .alpha.-[(2-pyridylamino)methyl]-, Fenyramidol (INN), 2-(.beta.-Hydroxyphenethylamino)pyridine, FENYRAMIDOL [INN], .alpha.-[(2-Pyridylamino)methyl]benzyl alcohol, Feniramidolo [DCIT], Fenyramidol [INN:BAN], Feniramidol [INN-Spanish], Fenyramidolum [INN-Latin], EINECS 209-044-7, BRN 0169969, BENZYL ALCOHOL, .ALPHA.-((2-PYRIDYLAMINO)METHYL)-, UNII-R3V02WL7O3, Cabrale, BENZENEMETHANOL, .ALPHA.-((2-PYRIDINYLAMINO)METHYL)-, Phenyramidol-HCl, Elan (Salt/Mix), Benzenemethanol, alpha-((2-pyridinylamino)methyl)-, Miodar (Salt/Mix), Analexin (Salt/Mix), Abbolexin (Salt/Mix), PHENYRAMIDOL [MI], (.+/-.)-Phenyramidol, WLN: T6NJ BM1YQR, SCHEMBL21963, FENYRAMIDOL [WHO-DD], 5-22-08-00301 (Beilstein Handbook Reference), Fenyramidol (*hydrochloride*), CHEMBL1697767, SCHEMBL29500950, CHEBI:134888, BDBM235694, NSC23634, 1-phenyl-2-(2-pyridylamino)ethanol, Fenyramidol (VAN) (*hydrochloride*), AKOS008926639, DB13414, EBC-301042, 1-phenyl-2-(pyridin-2-ylamino)-ethanol, 1-Phenyl-2-(2-pyridinylamino)ethanol #, NCI60_001490, .alpha.-(2-Pyridylaminomethyl)benzyl alcohol, NS00080453, Pyridine, 2-(.beta.-hydroxyphenethylamino)-, D07953, SR-01000944835, Q5443698, SR-01000944835-1, Z31268347, {.Alpha.-[(2-Pyridylamino)methyl]benzyl} alcohol hydrochloride, {.Alpha.-[(2-Pyridylamino)methyl]benzyl} alcohol monohydrochloride, Benzyl alcohol, .alpha.-(2-pyridyl-aminomethyl)-, hydrochloride, Benzenemethanol, {.alpha.-[(2-pyridinylamino)methyl]-,} monohydrochloride, Benzyl alcohol, {.alpha.-[(2-pyridylamino)methyl]-,} monohydrochloride
Theoretical properties:
molecular_formula: C13H14N2O
molecular_weight: 214.26 g/mol
exact_mass: 214.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 45.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 180 to 185 °F (NTP, 1992)
Descriptions:
pubchem: Fenyramidol is an aminopyridine.
chembl: PHENYRAMIDOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fenyramidol (INN) or phenyramidol (BAN, USAN), trade name Cabral, is a pharmaceutical drug which acts as a muscle relaxant.
Compound: Febarbamate
SMILES: O=C1N(C(=O)C(c2ccccc2)(CC)C(N1)=O)CC(OC(=O)N)COCCCC
InChIKey: QHZQILHUJDRDAI-UHFFFAOYSA-N
Synonyms: Febarbamate, Phebarbamate, phenobamate, 13246-02-1, Febarbamato, Febarbamatum, GO-560, 5Z48ONN38P, 1-(3-butoxy-2-carbamoyloxypropyl)-5-ethyl-5-phenyl-(1H,3H,5H)-pyrimidine-2,4,6-trione, 5-ethyl-1-(3-butoxy-2-carbamoyloxypropyl)-5-barbituric acid, RefChem:140057, M03BA05, 236-226-3, [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate, Getril, Tymium, Febarbamate (INN), G-Tril, FEBARBAMATE [INN], 1-(3-Butoxy-2-hydroxypropyl)-5-ethyl-5-phenylbarbituric acid carbamate ester, Febarbamate [INN:DCF], Febarbamatum [INN-Latin], Febarbamato [INN-Spanish], EINECS 236-226-3, GO 560, BRN 0591584, UNII-5Z48ONN38P, DTXSID40864380, QHZQILHUJDRDAI-UHFFFAOYSA-N, FEBARBAMATE [MI], 3-(3-Butoxy-3-carbamoyloxypropyl)-5-ethyl-5-phenylbarbituric acid, GlyTouCan:G11517KN, 3-(gamma-Butoxy-beta-carbamyl-beta-propanol)-5-phenyl-5-ethylmalonylurea, 1-(3-Butoxy-2-hydroxypropyl)-5-ethyl-5-phenylbarbituric acid, carbamate ester, Barbituric acid, 1-(3-butoxy-2-hydroxypropyl)-5-ethyl-5-phenyl-, carbamate (ester), Carbamic acid, ester with 1-(3-butoxy-2-hydroxypropyl)-5-ethyl-5-phenylbarbituric acid, FEBARBAMATE [MART.], SCHEMBL18473, FEBARBAMATE [WHO-DD], 5-24-09-00304 (Beilstein Handbook Reference), CHEMBL2104283, SCHEMBL27835181, CHEBI:135655, G11517KN, DB13303, 1-Butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl carbamate, NS00005989, D07275, Q5439707
Theoretical properties:
molecular_formula: C20H27N3O6
molecular_weight: 405.4 g/mol
exact_mass: 405.18998559 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 11
heavy_atom_count: 29
topological_polar_surface_area: 128 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Febarbamate is a member of barbiturates.
chembl: FEBARBAMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Febarbamate (INN; Solium, Tymium), also known as phenobamate, is an anxiolytic and tranquilizer of the barbiturate and carbamate families which is used in Europe by itself and as part of a combination drug formulation called tetrabamate.
Compound: Styramate
SMILES: O=C(OCC(O)c1ccccc1)N
InChIKey: OCSOHUROTFFTFO-UHFFFAOYSA-N
Synonyms: Styramate, Sinaxar, 2-Hydroxy-2-phenylethyl carbamate, Linaxar, Myospaz, Stiramato, Styramat, Estiramato, Styramatum, 1,2-ETHANEDIOL, 1-PHENYL-, 2-CARBAMATE, 2-Phenyl-2-hydroxyethyl carbamate, Styramate [INN:BAN], beta-Hydroxyphenethyl carbamate, Styramatum [INN-Latin], 1-Phenyl-1,2-ethanediol 2-carbamate, AL 1076, Estiramato [INN-Spanish], .beta.-Hydroxyphenethyl carbamate, beta-Hydroxyphenethyl carbamat, NSC 115889, Carbamic acid, beta-hydroxyphenethyl ester, UNII-CBK7Y28SP3, EINECS 202-326-0, CBK7Y28SP3, Styramate (INN), NSC-115889, BRN 1874189, STYRAMATE [INN], STYRAMATE [MI], STYRAMATE [VANDF], Phenethyl alcohol, beta-hydroxy-, alpha-carbamate, STYRAMATE [MART.], Carbamidsaeure-(beta-hydroxy-beta-phenylethylester), STYRAMATE [WHO-DD], Carbamic acid, .beta.-hydroxyphenethyl ester, 4-06-00-05941 (Beilstein Handbook Reference), Styramatum (INN-Latin), Estiramato (INN-Spanish), STYRAMATE (MART.), Phenethyl alcohol, .beta.-hydroxy-, .alpha.-carbamate, RefChem:186168, M03BA04, 202-326-0, OCSOHUROTFFTFO-UHFFFAOYSA-N, 94-35-9, 1,2-Ethanediol, 1-phenyl-, 2-carbamate, (1S)- (9CI), (2-hydroxy-2-phenylethyl) carbamate, WLN: ZVO1YQR, SCHEMBL487238, 1, 1-phenyl-, 2-carbamate, orb1701552, .beta.-Hydroxyphenethylcarbamate, CHEMBL2104534, DTXSID40861692, CHEBI:134820, EBC-48090, MFCD00867701, NSC115889, Phenethyl alcohol, .alpha.-carbamate, (2-hydroxy-2-phenyl-ethyl) carbamate, AKOS006272565, DB13357, 1,2-Ethanediol,1-phenyl-, 2-carbamate, AS-68660, DS-008245, CS-0082810, NS00041267, D07274, EN300-218919, Q1300243, Z1198155491
Theoretical properties:
molecular_formula: C9H11NO3
molecular_weight: 181.19 g/mol
exact_mass: 181.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 72.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Styramate is a member of benzenes.
chembl: STYRAMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Styramate (brand name Sinaxar) is a muscle relaxant and anticonvulsant drug. At therapeutic doses, it does not produce significant sedative effects.
Compound: Bactacine; Nanbacine
SMILES: Oc1c(cc(C)c(c1)C)C2C3(C(C)(C)C(C2)CC3)C
InChIKey: RNRHMQWZFJXKLZ-UHFFFAOYSA-N
Synonyms: Bactacine; Nanbacine, 34632-99-0, 4,5-dimethyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol, 3,4-Xylenol, 6-isobornyl- (8CI), SCHEMBL151864, 4,5-Dimethyl-2-(1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)phenol, CHEMBL2104519, SCHEMBL29928936, DTXSID60472406, RNRHMQWZFJXKLZ-UHFFFAOYSA-N, Phenol, 4,5-dimethyl-2-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)-, 4,5-Dimethyl-2-[(1R,4S,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl]phenol, NS00011767, Q4021823
Theoretical properties:
molecular_formula: C18H26O
molecular_weight: 258.4 g/mol
exact_mass: 258.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug  mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat.
chembl: XIBORNOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=[N+]([O-])c1oc(/C=N/N2C(=O)N(CO)C(C2)=O)cc1
InChIKey: UIDWQGRXEVDFCA-XCVCLJGOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group and at position 3 by a hydroxymethyl group.
chembl: NIFURTOINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Etilevodopa
SMILES: O=C(OCC)[C@@H](N)Cc1cc(O)c(O)cc1
InChIKey: NULMGOSOSZBEQL-QMMMGPOBSA-N
Synonyms: Etilevodopa, 37178-37-3, L-Dopa ethyl ester, ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate, O-Ethyl-DOPA, TV-1203, 895X917GYE, DTXSID10905092, etilevodopum, RefChem:596832, DTXCID601334195, Levodopa ethyl ester, MFCD00871210, Ethyl (S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate, L-Tyrosine, 3-hydroxy-, ethyl ester, (-)-3,4-Dihydroxy-L-phenylalanine, ethyl ester, ethyl (2S)-2-amino-3-(34-dihydroxyphenyl)propanoate, Etilevodopa [USAN:INN], UNII-895X917GYE, Etilevodopa?, 3-hydroxy-L-tyrosine ethyl ester, L-DOPA ethyl ester;Levodopa ethyl ester, 3,4-Dihydroxy-L-phenylalanine ethyl ester, ETILEVODOPA [INN], Etilevodopa (USAN/INN), ETILEVODOPA [USAN], ETILEVODOPA [WHO-DD], Ethyl 3-hydroxy-L-tyrosinate, SCHEMBL584493, orb1707323, CHEMBL1823681, SCHEMBL29634876, CHEBI:135971, NULMGOSOSZBEQL-QMMMGPOBSA-N, EBC-46094, 3-HYDROXY-TYROSINE ETHYL ESTER, AKOS010395756, AKOS015933284, CCG-221888, DB06535, L-Dopa ethyl ester, >=98% (HPLC), NCGC00408874-03, HY-116016, CS-0063515, NS00072773, D04097, EN300-150307, F52325, Q5404593, BRD-K90982969-001-01-2, BRD-K90982969-003-01-8, Ethyl (S)-2-amino-3-(3,4-dihydroxyphenyl)propionate, 2(S)-Amino-3-(3,4-dihydroxyphenyl)propionic acid ethyl ester, (S)-Ethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate (H-L-Tyr(3-OH)-OEt)
Theoretical properties:
molecular_formula: C11H15NO4
molecular_weight: 225.24 g/mol
exact_mass: 225.10010796 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 92.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Etilevodopa is a tyrosine derivative.
chembl: ETILEVODOPA is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Etilevodopa (developmental code name TV-1203) is a dopaminergic agent which was developed as a treatment for Parkinson's disease. It is the ethyl ester of levodopa. It was never marketed.
Compound: Melevodopa
SMILES: O=C(OC)[C@@H](N)Cc1cc(O)c(O)cc1
InChIKey: XBBDACCLCFWBSI-ZETCQYMHSA-N
Synonyms: Melevodopa, 7101-51-1, L-Dopa methyl ester, Levodopa methyl ester, levomet, Chf-1301, methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate, M30686U4X4, DTXSID9048433, methyl L-dopa, melevodopum, RefChem:156332, DTXCID5028407, N04BA04, Melevodopa [INN], (S)-Methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate, 3-Hydroxy-L-tyrosine methyl ester, L-Tyrosine, 3-hydroxy-, methyl ester, (-)-3,4-Dihydroxy-L-phenylalanine, methyl ester, Melevodopa (INN), L-3-(3,4-Dihydroxyphenyl)alanine methyl ester, ALANINE, 3-(3,4-DIHYDROXYPHENYL)-, METHYL ESTER, L-, BRN 3056415, Methyl 3-hydroxy-L-tyrosinate, UNII-M30686U4X4, LDME, Lopac-D-1507, MELEVODOPA [WHO-DD], Lopac0_000356, SCHEMBL34004, 4-14-00-02494 (Beilstein Handbook Reference), (S)-Methyl2-amino-3-(3,4-dihydroxyphenyl)propanoate, methyl (S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate, CHEMBL1328898, SCHEMBL29350486, CHEBI:134880, XBBDACCLCFWBSI-ZETCQYMHSA-N, MFCD00870911, AKOS010395399, CCG-204451, DB13313, SDCCGSBI-0050344.P002, NCGC00015327-01, NCGC00162132-01, NCGC00162132-02, NCGC00162132-06, CS-0083328, D07304, EN300-302356, BRD-K18749874-003-08-9, Q10967792, (S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid methyl ester
Theoretical properties:
molecular_formula: C10H13NO4
molecular_weight: 211.21 g/mol
exact_mass: 211.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 92.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Melevodopa is a tyrosine derivative.
chembl: MELEVODOPA is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Melevodopa, also known as levodopa methyl ester (LDME) and sold under the brand name Levomet, is a dopaminergic agent. It is the methyl ester of levodopa. It is used in oral tablet form as an effervescent prodrug with 250 times the water solubility of tablet levodopa. In combination with carbidopa, as melevodopa/carbidopa (brand name Sirio), it is approved for use in the treatment of Parkinson's disease.
Compound: Budipine
SMILES: N1(C(C)(C)C)CCC(c2ccccc2)(c3ccccc3)CC1
InChIKey: QIHLUZAFSSMXHQ-UHFFFAOYSA-N
Synonyms: Budipine, 57982-78-2, 1-tert-Butyl-4,4-diphenylpiperidine, Budipinum, budipino, 1-(1,1-Dimethylethyl)-4,4-diphenylpiperidine, L9026OPI2Z, Piperidine, 1-(1,1-dimethylethyl)-4,4-diphenyl-, DTXSID20206709, RefChem:121834, DTXCID00129200, N04BX03, 261-062-4, 1-(tert-Butyl)-4,4-diphenylpiperidine, 1-tert-Butyl-4,4-diphenyl-piperidine, Budipine [INN], Budipin, MFCD00866585, CHEMBL334491, Budipine (INN), Budipin [German], Budipina, Budipinum [INN-Latin], Budipina [INN-Spanish], EINECS 261-062-4, BRN 5959608, UNII-L9026OPI2Z, Budipine (Standard), BUDIPINE [MI], BUDIPINE [MART.], BUDIPINE [WHO-DD], SCHEMBL120041, orb1299648, CHEBI:135228, QIHLUZAFSSMXHQ-UHFFFAOYSA-N, HY-W001601R, BDBM50062600, PDSP1_001614, PDSP2_001598, 1-(t-Butyl)-4,4-diphenylpiperidine, AKOS015949499, CS-W001601, DB13502, DS-7489, HY-W001601, DA-69587, FB156517, NS00014323, D07306, Q28128, 1-(1,1-Dimethylethyl)-4,4-diphenyl-piperidine, BRD-K18324993-001-01-6
Theoretical properties:
molecular_formula: C21H27N
molecular_weight: 293.4 g/mol
exact_mass: 293.214349865 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Budipine is a diarylmethane.
chembl: BUDIPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Budipine (brand name Parkinsan) is an antiparkinson agent marketed for the treatment of Parkinson's disease.
While its exact mechanism of action is not well characterized, it is believed to be an NMDA receptor antagonist, but also promoting the synthesis of dopamine.
Because it provides additional benefits relative to existing treatments, it probably does not precisely mimic the mechanism of an existing known treatment.
It is an hERG blocker and can produce long QT syndrome as a side effect.
Analogues include prodipine and medipine.
Compound: Vasodilian
SMILES: O(c1ccccc1)CC(NC(C(O)c2ccc(O)cc2)C)C
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Synonyms: Vasodilian, Isoxuprine, 4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol, Vasosurpine, 1-(p-hydroxyphenyl)-1-propanol, 4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol, Benzenemethanol, 4-hydroxy-.alpha.-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, p-Hydroxy-N-(1-methyl-2-phenoxyethyl)norephedrine, Isoxsuprine (INN), Benzyl alcohol, p-hydroxy-.alpha.-(1-((1-methyl-2-phenoxyethyl)amino)ethyl)-, 2-(3-Phenoxy-2-propylamino)-1-(p-hydroxyphenyl)-1-propanol, 1-(4-Hydroxyphenyl)-2-(1-methyl-2-phenoxyethylamino)propanol, 1-(p-Hydroxyphenyl)-2-(1-methyl-2-phenoxyethylamino)-1-propanol, Dilator (TN), Duvadilan (Salt/Mix), Vasodilan (Salt/Mix), Prestwick0_000068, Prestwick1_000068, Prestwick2_000068, Prestwick3_000068, Isoxsuprine EP Impurity A, BSPBio_000255, SCHEMBL181079, SPBio_002176, BPBio1_000281, orb1740177, CHEMBL1197051, CHEBI:91855, EBC-78033, NCGC00018295-02, FI175596, NS00010015, D08092, EN300-18552793, Q1117888, BRD-A74269027-003-03-8, 4-(1-Hydroxy-2-[(1-methyl-2-phenoxyethyl)amino]propyl)phenol #, 4-(1-hydroxy-2-{[1-methyl-2-(phenyloxy)ethyl]amino}propyl)phenol, 4-[1-hydroxy-2-[(1-methyl-2-phenoxy-ethyl)amino]propyl]phenol, 4-Hydroxy-.alpha.-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]benzyl alcohol, p-Hydroxy-.alpha.-(1-((1-methyl-2-phenoxyethyl)amino)ethyl)benzyl alcohol, (1RS,2SR)-1-(4-hydroxyphenyl)-2-[[(1RS)-1-methyl-2phenoxyethyl]amino]propan-1-ol, 1-(p-Hydroxyphenyl)-2-(1'-methyl-2'-phenoxyethylamino)propanol-2-hydrochloride (Salt/Mix), erythro-1-(p-Hydroxyphenyl)-2-(.alpha.-methyl-.beta.-phenoxyethylamino)propanol, Benzenemethanol, 4-hydroxy-.alpha.-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride
Theoretical properties:
molecular_formula: C18H23NO3
molecular_weight: 301.4 g/mol
exact_mass: 301.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol is an alkylbenzene.
chembl: ISOXSUPRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Isoxsuprine (used as isoxsuprine hydrochloride) is a drug used as a vasodilator in humans (under the trade name Duvadilan) and equines. Isoxsuprine is a β2 adrenoreceptor agonist that causes direct relaxation of uterine and vascular smooth muscle via β2 receptors.
SMILES: O=C(O)/C(=C/C1C2=C(CCC2C(C)CC1)C)/C
InChIKey: FEBNTWHYQKGEIQ-DHZHZOJOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monocarboxylic acid anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Compound: Deuterium hydride
SMILES: [2HH]
InChIKey: UFHFLCQGNIYNRP-OUBTZVSYSA-N
Synonyms: Deuterium hydride, Hydrogen deuteride, 13983-20-5, EINECS 237-773-0, DTXSID001027186, RefChem:585841, DTXCID701511457, 237-773-0, deuterium monohydride, Deuterium, atomic, deuterio, hidrogeno pesado, Hydrogen-d1, schwerer Wasserstoff, SCHEMBL29350355, SCHEMBL30272888, CHEBI:29237, UFHFLCQGNIYNRP-OUBTZVSYSA-N, (2)H, (2)1H, Q1444906, Deuterium hydride, extent of labeling: 96 mol% DH, 98 atom % D
Theoretical properties:
molecular_formula: H2
molecular_weight: 3.0221 g/mol
exact_mass: 3.0219268097 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 0
isotope_atom_count: 1
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Deuterium atom is the stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaomicronnu, second). It contains a deuteron.
chebi: The stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek δευτερον, second).
wikipedia: Lithium hydride (LiH) is an inorganic compound composed of lithium and hydrogen. This alkali metal hydride is a colorless solid, although commercial samples are grey. Characteristic of a salt-like (ionic) hydride, it has a high melting point, and it is not soluble but reactive with all protic organic solvents. It is soluble and nonreactive with certain molten salts such as lithium fluoride, lithium borohydride, and sodium hydride. With a molar mass of 7.95 g/mol, it is the lightest ionic compound.