JAZL/ChemGist-CHON huggingface dataset:
Compound: exaprolol
SMILES: O(c1c(cccc1)C2CCCCC2)CC(O)CNC(C)C
InChIKey: ABXHHEZNIJUQFM-UHFFFAOYSA-N
Synonyms: exaprolol, 55837-19-9, Exaprololum, Esaprololo, Vulm 111, Q4XX54I93R, 1-Isopropylamino-3-(2-cyclohexylphenoxy)-2-propanol, DTXSID20866509, VULM-111, VULM-456, RefChem:139706, DTXCID40814789, Exaprolol [INN], 1-(2-cyclohexylphenoxy)-3-(propan-2-ylamino)propan-2-ol, Esaprololo [DCIT], Exaprololum [INN-Latin], BRN 1993835, UNII-Q4XX54I93R, 1-(2-Cyclohexylphenoxy)-3-((1-methylethyl)amino)-2-propanol, 1-(O-Cyklohexyl)fenoxy-3-izopropyl(aminopropan-1-ol) [Czech], EXAPROLOL [WHO-DD], SCHEMBL614255, 1-(O-Cyklohexyl)fenoxy-3-izopropyl(aminopropan-1-ol), CHEMBL2110841, ABXHHEZNIJUQFM-UHFFFAOYSA-N, 1-(2-cyclohexylphenoxy)-3-[(propan-2-yl)amino]propan-2-ol, 2-Propanol, 1-(2-cyclohexylphenoxy)-3-((1-methylethyl)amino)-, Q15634015, (+/-)-1-(O-CYCLOHEXYLPHENOXY)-3-(ISOPROPYLAMINO)-2-PROPANOL, 2-PROPANOL, 1-(2-CYCLOHEXYLPHENOXY)-3-((1-METHYLETHYL)AMINO)-,(+/-)-, exaprolol, Esaprololo, Exaprololum, Exaprolol [INN], Esaprololo [DCIT], Vulm 111, Exaprololum [INN-Latin], UNII-Q4XX54I93R, VULM 456, VULM-111, VULM-456, C18H29NO2, VUL-111, 59333-90-3 (hydrochloride), CID65485, BRN 1993835, MG 8823, MG-8823, LS-121987, 1-Isopropylamino-3-(2-cyclohexylphenoxy)-2-propanol
Theoretical properties:
molecular_formula: C18H29NO2
molecular_weight: 291.4 g/mol
exact_mass: 291.219829168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: EXAPROLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Exaprolol is a beta-adrenoceptor antagonist.
Compound: Indenolol
SMILES: O(c1c2c(ccc1)CC=C2)CC(O)CNC(C)C
InChIKey: MPGBPFMOOXKQRX-UHFFFAOYSA-N
Synonyms: Indenolol, 60607-68-3, Sch 28316Z, Indenololum, 3MZM7RWW00, Sch-28316Z, 1-(7-indenyloxy)-3-isopropylaminopropan-2-ol.HCl, RefChem:790904, DTXCID501506286, DTXSID501021238, 1-(1H-inden-7-yloxy)-3-((1-methylethyl)amino)-2-propanol, hydrochloride, 1-(1H-inden-4-yloxy)-3-((propan-2-yl)amino)propan-2-ol, 262-323-5, 106656-86-4, 4-(2-Hydroxy-3-isopropylaminopropoxy)indene, 8GU15N96I8, 1-(1H-inden-4-yloxy)-3-(propan-2-ylamino)propan-2-ol, UNII-8GU15N96I8, 1-(Inden-4(or 7)-yloxy)-3-(isopropylamino)-2-propanol, 2-Propanol, 1-(1H-inden-4-yloxy)-3-((1-methylethyl)amino)-, Indenololum [INN-Latin], Sch 28316 Z, Indenolol [INN:BAN], EINECS 262-323-5, UNII-3MZM7RWW00, YB-2, 1-(4-Indenyloxy)-3-isopropylamino-2-propanol, Indenolol (INN), SCHEMBL79021, CHEMBL153585, orb1703359, DTXSID70866817, AKOS040745868, DB08952, 4-(3-isopropylamino-2-hydroxypropoxy)indene, NS00054644, D08078, Q3797865, 1-(1H-Inden-4-yloxy)-3-[(1-methylethyl)amino]-2-propanol, 1-[(1H-Inden-4-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol, 1-[1H-Inden-4-yloxy]-3-[(1-methylethyl)amino]-2-propanol; Sch 28316Z, 1-(7-Indenyloxy)-3-isopropylamino-2-propanol hydrochloride; 1-[(1H-Inden-4-yl)oxy]-3-(isopropylamino)-2-propanol;
Theoretical properties:
molecular_formula: C15H21NO2
molecular_weight: 247.33 g/mol
exact_mass: 247.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 147-148
Descriptions:
chembl: INDENOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Indenolol is a beta-adrenergic blocker for the treatment of hypertension (high blood pressure). It was investigated in the 1980s, but is not known to be marketed as of 2021. It is a derivative of a phenolic 4-indenol.
Compound: Levomoprolol
SMILES: O(c1c(OC)cccc1)C[C@@H](O)CNC(C)C
InChIKey: LFTFGCDECFPSQD-NSHDSACASA-N
Synonyms: Levomoprolol, 77164-20-6, (-)-Moprolol, Levomoprololum, Moprolol, (s)-, K4NON6FSON, DTXSID301016500, levomoprololo, Moprolol l-, RefChem:153221, DTXCID701474689, (S)-1-(Isopropylamino)-3-(2-methoxyphenoxy)propan-2-ol, Moprolol l-form, Levomoprolol [INN], Moprolol, (-)-, (2S)-1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol, l-Moprolol, (-)-(S)-1-(Isopropylamino)-3-(o-methoxyphenoxy)-2-propanol, Levomoprololum [Latin], UNII-K4NON6FSON, (S)-1-(2-Methoxyphenoxy)-3-((1-methylethyl)amino)-2-propanol, SCHEMBL80725, MOPROLOL L-FORM [MI], orb1702040, CHEMBL2106030, CHEBI:134973, (2S)-1-(2-methoxyphenoxy)-3-[(propan-2-yl)amino]propan-2-ol, 2-Propanol, 1-(2-methoxyphenoxy)-3-((1-methylethyl)amino)-, (S)-, AKOS016011244, CS-0104367, NS00123123, Q15634010, (S)-1-(2-Methoxyphenoxy)-3-[(1-methylethyl)amino]-2-propanol; (2S)-1-(2-Methoxyphenoxy)-3-[(1-methylethyl)amino]-2-propanol; (-)-Moprolol; Levotensin; l-Moprolol
Theoretical properties:
molecular_formula: C13H21NO3
molecular_weight: 239.31 g/mol
exact_mass: 239.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 17
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Levomoprolol is a member of methoxybenzenes.
chembl: LEVOMOPROLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Levomoprolol is a beta adrenergic antagonist.  It is the (S)-enantiomer of moprolol.
Compound: Moprolol
SMILES: O(c1c(OC)cccc1)CC(O)CNC(C)C
InChIKey: LFTFGCDECFPSQD-UHFFFAOYSA-N
Synonyms: Moprolol, 5741-22-0, Moprololum, (+-)-Moprolol, [2-Hydroxy-3-(2-methoxyphenoxy)propyl](propan-2-yl)amine, A94HCH4225, 1-(2-Methoxyphenoxy)-3-((1-methylethyl)amino)-2-propanol, DTXSID00863612, (2-hydroxy-3-(2-methoxyphenoxy)propyl)(propan-2-yl)amine, RefChem:905511, DTXCID20812203, 1-(o-methoxyphenoxy)-3-isopropylamino-2-propanol, 227-254-7, 1-(Isopropylamino)-3-(2-methoxyphenoxy)propan-2-ol, Moprolol [INN], MFCD00864582, 1-(2-methoxyphenoxy)-3-[(propan-2-yl)amino]propan-2-ol, 1-(Isopropylamino)-3-(o-methoxyphenoxy)-2-propanol, 1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol, (+/-)-Moprolol; dl-Moprolol, DL-MOPROLOL, (+/-)-Moprolol, Moprololum [INN-Latin], UNII-A94HCH4225, EINECS 227-254-7, 2-Propanol, 1-(2-methoxyphenoxy)-3-[(1-methylethyl)amino]-, MOPROLOL [MI], MOPROLOL [WHO-DD], ()-Moprolol; dl-Moprolol, SCHEMBL80724, MLS006011700, CHEMBL156901, orb1944532, SCHEMBL30002163, CHEBI:134974, BBL100082, STL488508, AKOS005254328, SMR004703428, HY-108306, CS-0028195, NS00048051, BRD-A51747092-003-01-4, BRD-A51747092-003-03-0, Q15634009
Theoretical properties:
molecular_formula: C13H21NO3
molecular_weight: 239.31 g/mol
exact_mass: 239.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 17
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Moprolol is a member of methoxybenzenes.
chembl: MOPROLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Moprolol is a beta-adrenergic antagonist,  or beta blocker. It is typically prescribed to treat hypertension, high blood pressure, angina pectoris, arrhythmias, anxiety, and glaucoma.
Moprolol is currently off the market, most likely due to the manufacturer being in violation of US good manufacturing practices.
SMILES: O(c1c2c(ccc1)cccc2)CC(O)C/C(=N/O)/N
InChIKey: UPZVYDSBLFNMLK-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: NADOXOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Nifenalol
SMILES: O=[N+]([O-])c1ccc(C(O)CNC(C)C)cc1
InChIKey: UAORFCGRZIGNCI-UHFFFAOYSA-N
Synonyms: Nifenalol, 7413-36-7, racemic nifenalol, Nifenalolum, DL-INPEA, DTXSID9048693, D1DE63830P, DTXCID5028619, nifenalolo, (RS)-Nifenalol, 1-(4-nitrophenyl)-2-isopropylaminoethanol, RefChem:906440, 231-023-6, isophenethanol, Nifenalol [INN], 1-(4-nitrophenyl)-2-[(propan-2-yl)amino]ethan-1-ol, 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol, 2-(isopropylamino)-1-(4-nitrophenyl)ethanol, alpha-((Isopropylamino)methyl)-p-nitrobenzyl alcohol, NCGC00160443-01, DL-INPEA; DL-N-Isopropyl-p-nitrophenylethanolamine; Isophenethanol, CAS-7413-36-7, Nifenalolum [INN-Latin], 2-Isopropylamino-1-(4-nitrophenyl)ethanol, UNII-D1DE63830P, 5054-57-9, 7413-36-7 (free base), EINECS 231-023-6, NIFENALOL [MI], 1-(4-Nitrophenyl)-2-(isopropylamino)ethanol, NIFENALOL [MART.], Cambridge id 5144145, NIFENALOL [WHO-DD], (+/-)-NIFENALOL, Oprea1_127426, SCHEMBL79725, MLS004774000, CHEMBL127349, orb1685365, CHEMBL4753415, (+/-)-INPEA, CHEBI:134921, UAORFCGRZIGNCI-UHFFFAOYSA-N, BENZYL ALCOHOL, alpha-(ISOPROPYLAMINOMETHYL)-4-NITRO-, Benzenemethanol, alpha-(((1-methylethyl)amino)methyl)-4-nitro, EX-A3800, Tox21_113084, BDBM50421720, EBC-08194, AKOS001025751, AKOS017268825, AKOS040759483, Tox21_113084_1, NCGC00160443-02, SMR002529506, HY-108302, CS-0028182, NS00009260, DL-N-ISOPROPYL-P-NITROPHENYLETHANOLAMINE, EN300-23965452, N-ISOPROPYL-1-(P-NITROPHENYL)ETHANOLAMINE, SR-01000196854, SR-01000196854-1, 2-(P-NITROPHENYL)-1-ISOPROPYLAMINO-2-ETHANOL, BRD-A21280314-001-02-7, BRD-A21280314-001-06-8, Q15634006, Z56755859, benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-nitro-, F0264-0047, (+/-)-1-(P-NITROPHENYL)-2-ISOPROPYLAMINOETHANOL, (+/-)-2-ISOPROPYLAMINO-1-(4-NITROPHENYL)ETHANOL, Benzenemethanol, a-[[(1-methylethyl)amino]methyl]-4-nitro-, 1-(P-NITROPHENYL)-1-HYDROXY-2-(ISOPROPYLAMINO)ETHANE, BENZYL ALCOHOL, .ALPHA.-((ISOPROPYLAMINO)METHYL)-P-NITRO-, DL-.ALPHA.-((ISOPROPYLAMINO)METHYL)-P-NITROBENZYL ALCOHOL, (+/-)-.ALPHA.-((ISOPROPYLAMINO)METHYL)-P-NITROBENZYL ALCOHOL, BENZENEMETHANOL, .ALPHA.-(((1-METHYLETHYL)AMINO)METHYL)-4-NITRO-, BENZYL ALCOHOL, .ALPHA.-((ISOPROPYLAMINO)METHYL)-P-NITRO-, (+/-)-, BENZENEMETHANOL, .ALPHA.-(((1-METHYLETHYL)AMINO)METHYL)-4-NITRO-, (+/-)-
Theoretical properties:
molecular_formula: C11H16N2O3
molecular_weight: 224.26 g/mol
exact_mass: 224.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 78.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nifenalol is a C-nitro compound.
wikipedia: Nifenalol is a beta-adrenoceptor antagonist.
Compound: Nipradilol
SMILES: O=[N+](OC1COc2c(OCC(O)CNC(C)C)cccc2C1)[O-]
InChIKey: OMCPLEZZPVJJIS-UHFFFAOYSA-N
Synonyms: Nipradilol, Nipradolol, 81486-22-8, Hypadil, Nipradilolum, FVM336I71Y, K-351, 8-(2-Hydroxy-3-(isopropylamino)propoxy)-3-chromanol, 3-nitrate, DTXSID30868615, 2H-1-Benzopyran-3-ol, 3,4-dihydro-8-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, 3-nitrate, RefChem:927789, DTXCID60816705, 3,4-dihydro-8-(2-hydroxy-3--isopropylaminopropoxy)-3-nitroxy-2H-1-benzopyran, Hypadil (TN), [8-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate, Hypadil; K 351; KT 210; Nipradilo, 8-(2-Hydroxy-3-(isopropylamino)propoxy)chroman-3-yl nitrate, 8-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-3,4-dihydro-2H-1-benzopyran-3-yl nitrate, Nipradilolum [Latin], Nipranol, Nipradilol [INN:JAN], CCRIS 2515, K 351, BRN 3566879, UNII-FVM336I71Y, 8-(2-Hydroxy-3-(isopropylamino)propoxy)-3-chromanyl nitrat, NIPRADILOL [MI], 8-(2-Hydroxy-3-(isopropylamino)propoxy)-3-chromanol 3-nitrate, Nipradilol (JAN/INN), NIPRADILOL [INN], NIPRADILOL [JAN], 3,4-Dihydro-8-(2-hydroxy-3-isopropylamino)propoxy-3-nitroxy-2H-1-benzopyran, NIPRADILOL [MART.], 3,4-Dihydro-8-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2H-1-benzopyran-3-ol 3-nitrate, 3,4-Dihydro-8-(2-hydroxy-3-(isopropylamino)propoxy)-2H-1-benzopyran-3-ol 3-nitrate, NIPRADOLOL [WHO-DD], SCHEMBL48884, CHEMBL155622, orb1744447, SCHEMBL30582265, CHEBI:31682, OMCPLEZZPVJJIS-UHFFFAOYSA-N, GDA48622, EX-A10095, KT-210, AKOS016014067, HY-106523, CS-0025984, NS00124104, D01691, L013397, Q15634005, 3,4-dihydro-8-(2-hydroxy-3-isopropylaminopropoxy)-3-nitroxy-2h-1-benzopyran, 3-Nitroxy-8-[(2-hydroxy-3-isopropylamino)propoxy]-3,4(2H)-dihydro-1-benzopyran, 8-[2-Hydroxy-3-(isopropylamino)propoxy]-3,4-dihydro-2H-chromen-3-yl nitrate #
Theoretical properties:
molecular_formula: C15H22N2O6
molecular_weight: 326.34 g/mol
exact_mass: 326.14778643 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 106 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hypadil (TN) is an organic molecular entity.
chembl: NIPRADILOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nipradilol is a beta blocker and nitric oxide donor.
Compound: Pafenolol
SMILES: O=C(NC(C)C)NCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: PKWZWSXSCKVUJB-UHFFFAOYSA-N
Synonyms: Pafenolol, 75949-61-0, Pafenololum, 5AEP5YJ9MZ, RefChem:928491, Pafenolol [INN], Pafenolol, (+)-, Pafenolol, (-)-, E6X8CBK4RR, QW8T7NK8X6, CHEMBL152371, 1-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-3-propan-2-ylurea, (+)-N-(2-(4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethyl)-N'-(1-methylethyl)urea, (-)-N-(2-(4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethyl)-N'-(1-methylethyl)urea, 178968-79-1, 178968-84-8, Urea, N-(2-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethyl)-N'-(1-methylethyl)-, (+)-, Urea, N-(2-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethyl)-N'-(1-methylethyl)-, (-)-, Pafenololum [INN-Latin], UNII-5AEP5YJ9MZ, UNII-E6X8CBK4RR, UNII-QW8T7NK8X6, PAFENOLOL [WHO-DD], orb1741313, SCHEMBL1055902, DTXSID20868386, BDBM50121973, PDSP1_000347, PDSP2_000345, (+-)-1-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenethyl)-3-isopropylurea, TS-09530, NS00124389, Q15634003, 1-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenethyl)-3-isopropylurea, (+/-)-1-(P-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENETHYL)-3-ISOPROPYLUREA, 1-{2-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-ethyl}-3-isopropyl-urea, N-[2-(4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)ethyl]-N'-(propan-2-yl)urea, UREA, N-(2-(4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)ETHYL)-N'-(1-METHYLETHYL)-, UREA, N-(2-(4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)ETHYL)-N'-(1-METHYLETHYL)-, (+/-)-
Theoretical properties:
molecular_formula: C18H31N3O3
molecular_weight: 337.5 g/mol
exact_mass: 337.23654186 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 10
heavy_atom_count: 24
topological_polar_surface_area: 82.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PAFENOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pafenolol is a beta adrenergic receptor antagonist.
Compound: Pamatolol
SMILES: O=C(OC)NCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: UGENBJKPPGFFAT-UHFFFAOYSA-N
Synonyms: Pamatolol, 59110-35-9, Pamatololum, 20G2S6V53L, (2-(4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)phenyl) ethyl)carbamic acid methyl ester, DTXSID30866737, RefChem:169811, DTXCID10814993, methyl (4-(2-hydroxy-3-(isopropylamino)propoxy)phenylethyl)carbamate, Pamatolol [INN], methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]carbamate, Pamatololum [INN-Latin], UNII-20G2S6V53L, SCHEMBL828220, orb1706847, CHEMBL2110710, JCA11035, HY-U00019, Methyl (+-)-4-(2-hydroxy-3-(isopropylamino)propoxy)phenethylcarbamat, Methyl N-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenethyl)carbamat, AKOS040742363, CS-6715, DA-56575, H104-08, Q15634002, METHYL (+/-)-(P-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENETHYL)CARBAMATE, Methyl [2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)ethyl]carbamate, CARBAMIC ACID, (2-(4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)ETHYL)-, METHYL ESTER, (+/-)-
Theoretical properties:
molecular_formula: C16H26N2O4
molecular_weight: 310.39 g/mol
exact_mass: 310.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 22
topological_polar_surface_area: 79.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PAMATOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pamatolol is a beta adrenergic receptor antagonist.
Compound: Pargolol
SMILES: O(c1c(OCC(O)CNC(C)(C)C)cccc1)CC#C
InChIKey: UFNAECVCKNHAKN-UHFFFAOYSA-N
Synonyms: Pargolol, 47082-97-3, Pargololum, 5OPO851W5L, DTXSID80866126, 1-(tert-Butylamino)-3-(o-(2-propynyloxy)phenoxy)-2-propanol, RefChem:170072, DTXCID90814451, (+-)-1-((1,1-dimethylethyl)amino)-3-(2-(2-propynyloxy)phenoxy)-2-propanol, hydrochloride, Pargolol [INN], 1-(tert-butylamino)-3-(2-prop-2-ynoxyphenoxy)propan-2-ol, Ko 1400;Ko-1400;Ko1400, 1-(TERT-BUTYLAMINO)-3-[2-(PROP-2-YN-1-YLOXY)PHENOXY]PROPAN-2-OL, Pargololum [INN-Latin], UNII-5OPO851W5L, orb1740263, SCHEMBL1254705, CHEMBL1742410, 1-(tert-butylamino)-3-((2-propynyloxy)phenoxy)-2-propanol.HCl, KO-1400, DA-20733, CS-0021754, NS00125636, Q15634001, 1-(tert-Butylamino)-3-{2-[(prop-2-yn-1-yl)oxy]phenoxy}propan-2-ol, 2-PROPANOL, 1-((1,1-DIMETHYLETHYL)AMINO)-3-(2-(2-PROPYN-1-YLOXY)PHENOXY)-
Theoretical properties:
molecular_formula: C16H23NO3
molecular_weight: 277.36 g/mol
exact_mass: 277.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 20
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PARGOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pargolol is a beta adrenergic receptor antagonist.
Compound: Primidolol
SMILES: O=c1n(cc(C)c([nH]1)=O)CCNCC(O)COc2c(cccc2)C
InChIKey: RETPFDTUCPKFEC-UHFFFAOYSA-N
Synonyms: Primidolol, 67227-55-8, Primidololum, UK-11,443, UK-11443, 56QH73D78K, DTXSID0043840, 1-(2-((2-hydroxy-3-(2-methylphenoxy)propyl)amino)ethyl)-5-methyl-pyrimidine-2,4-dione, 1-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-5-methyl-pyrimidine-2,4-dione, 2,4(1H,3H)-pyrimidinedione, 1-(2-((2-hydroxy-3-(2-methylphenoxy)propyl)amino)ethyl)-5-methyl-, monohydrochloride, RefChem:868508, DTXCID8023840, Primidolol (USAN/INN), 1-(2-((2-Hydroxy-3-(o-tolyloxy)propyl)amino)ethyl)thymine, 1-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-5-methylpyrimidine-2,4-dione, UK 11443-01, UK-11443-01, AC1Q6CGK, Primidololum [INN-Latin], 1-[2-[[2-Hydroxy-3-(O-tolyloxy)propyl]amino]ethyl]thymine, Primidolol [USAN:INN:BAN], UNII-56QH73D78K, 1-(2-{[2-hydroxy-3-(2-methylphenoxy)propyl]amino}ethyl)-5-methylpyrimidine-2,4(1h,3h)-dione, PRIMIDOLOL [INN], PRIMIDOLOL [USAN], SCHEMBL121122, CHEBI:8411, orb1699596, CHEMBL1742460, EBC-12044, AKOS040749233, HY-106476, NS00124938, D02389, Q15634000, Z2681891835, 2,4-(1H,3H)-Pyrimidinedione, 1-(2-((2-hydroxy-3-(2-methylphenoxy)propyl)amino)ethyl)-5-methyl-
Theoretical properties:
molecular_formula: C17H23N3O4
molecular_weight: 333.4 g/mol
exact_mass: 333.16885622 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 90.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Primidolol is an aromatic ether.
chembl: PRIMIDOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Primidolol is a beta adrenergic receptor antagonist.
Compound: Ronactolol
SMILES: O=C(Nc1ccc(OCC(O)CNC(C)C)cc1)c2ccc(OC)cc2
InChIKey: BPNZFFWEUGGXMC-UHFFFAOYSA-N
Synonyms: Ronactolol, 90895-85-5, Ronactololum, PJ691WQY08, DTXSID20869070, 4'-(2-hydroxy-3-isopropylamino)propoxy-4-anisanilide, ronactololo, RefChem:179803, DTXCID70817102, Ronactolol [INN], N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methoxybenzamide, UNII-PJ691WQY08, Ronactololum [Latin], BENZAMIDE,N-[4-[2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]PHENYL]-4-METHOXY-, orb1695419, SCHEMBL1254628, CHEMBL1742404, N-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)-4-methoxybenzamide, AKOS040753810, HY-121843, CS-0083535, NS00120482, Q15633997, (+-)-4'-(2-Hydroxy-3-(isopropylamino)propoxy)-p-anisanilide, N-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)-4-methoxybenzamide
Theoretical properties:
molecular_formula: C20H26N2O4
molecular_weight: 358.4 g/mol
exact_mass: 358.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 26
topological_polar_surface_area: 79.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: RONACTOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ronactolol is a beta adrenergic receptor antagonist.
Compound: Soquinolol
SMILES: O=CN1Cc2c(c(OCC(O)CNC(C)(C)C)ccc2)CC1
InChIKey: GMJHUSJLZXFFQJ-UHFFFAOYSA-N
Synonyms: Soquinolol, 61563-18-6, Soquinololum, 15CC9BOH7Q, DTXSID00866865, 5-(3-t-butylamino-2-hydroxypropoxy)-2-formyl-1,2,3,4-tetrahydroisoquinoline mucat, RefChem:184375, DTXCID80815098, 262-844-8, We-704, Soquinolol [INN], 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde, 5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroisoquinoline-2(1h)-carbaldehyde, Soquinololum [INN-Latin], 5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde, EINECS 262-844-8, UNII-15CC9BOH7Q, 61563-18-6 (free base), 2-Formyl-1,2,3,4-tetrahydro-5-(2-hydroxy-3-tert-butylaminopropoxy)isoquinoline, SOQUINOLOL [WHO-DD], SCHEMBL844279, orb1699262, CHEMBL1742453, GMJHUSJLZXFFQJ-UHFFFAOYSA-N, AKOS027381587, 5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydro-2(1H)-isoquinolinecarboxaldehyde, 2(1H)-Isoquinolinecarboxaldehyde, 3,4-dihydro-5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, TS-08634, DB-368194, HY-123287, CS-0082334, NS00052768, Q15633996
Theoretical properties:
molecular_formula: C17H26N2O3
molecular_weight: 306.4 g/mol
exact_mass: 306.19434270 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 61.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SOQUINOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Soquinolol is a beta adrenergic receptor antagonist.