JAZL/ChemGist-CHON huggingface dataset:
Compound: Metazosin
SMILES: O=C(N1CCN(c2nc(N)c3cc(OC)c(cc3n2)OC)CC1)C(OC)C
InChIKey: YEOTYALSMRNXLJ-UHFFFAOYSA-N
Synonyms: Metazosin, 95549-92-1, M3MC5CTU0R, 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-methoxypropan-1-one, VUFB-15111, DTXSID00275913, 1-(4-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)PIPERAZIN-1-YL)-2-METHOXYPROPAN-1-ONE, 2-(4-alpha-methoxypropionyl-1-piperazinyl)-4-amino-6,7-dimethoxychinazoline, RefChem:907327, DTXCID80227278, 1-(4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl)-2-methoxy-1-propanone, Kenosin, 116728-65-5, Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-methoxy-1-oxopropyl)-, 1-Propanone, 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-methoxy-, VUFB15111, 1-PROPANONE, 1-(4-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-1-PIPERAZINYL)-2-METHOXY-, 1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-methoxy-1-oxopropyl)piperazine, UNII-M3MC5CTU0R, (+-)-4-Amino-2-(4-(2-methoxypropionyl)piperazino)-6,7-dimethoxyquinazoline, (+-)-1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-methoxypropionyl)piperazine, orb1701940, CHEMBL4303366, SCHEMBL10623362, SCHEMBL29366335, DTXSID50878352, VUFB 15111, EBC-44407, AKOS024327205, HY-123563, L001380, BRD-A78277353-001-01-9, Q15634031, Z3243693106, PIPERAZINE, 1-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLI, 6,7-dimethoxy-2-[4-(2-methoxypropanoyl)-1-piperazinyl]-4-quinazolinamine, 1-[4-(4-Imino-6,7-dimethoxy-3,4-dihydroquinazolin-2-yl)piperazin-1-yl]-2-methoxypropan-1-one
Theoretical properties:
molecular_formula: C18H25N5O4
molecular_weight: 375.4 g/mol
exact_mass: 375.19065430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 103 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.
wikipedia: Metazosin is an antihypertensive α1-adrenergic receptor antagonist.
Compound: Neldazosin
SMILES: O=C(N1CCN(c2nc(N)c3cc(OC)c(cc3n2)OC)CC1)CC(O)C
InChIKey: IOSMPEJNAQZKJT-UHFFFAOYSA-N
Synonyms: Neldazosin, 109713-79-3, Neldazosin [INN], Neldazosina, Neldazosine, Neldazosinum, Neldazosine [INN-French], Neldazosinum [INN-Latin], Neldazosina [INN-Spanish], UNII-G3E7RO42MB, G3E7RO42MB, HRO 2/145, 1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(3-hydroxy-1-oxobutyl)piperazine, 1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(3-hydroxybutyryl)piperazine, Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(3-hydroxy-1-oxobutyl)-, Neldazosine (INN-French), Neldazosinum (INN-Latin), (+-)-1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(3-hydroxybutyryl)piperazine, Neldazosina (INN-Spanish), 1-BUTANONE, 1-(4-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-1-PIPERAZINYL)-3-HYDROXY-, RefChem:165014, 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-hydroxybutan-1-one, Oprea1_147810, orb1688501, SCHEMBL1230587, CHEMBL2106898, DTXSID40869512, HRO-2/145, DA-66014, TS-09272, HY-106416, CS-0025760, NS00122295, L002223, Q15634030, (+/-)-1-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-4-(3-HYDROXYBUTYRYL)PIPERAZINE
Theoretical properties:
molecular_formula: C18H25N5O4
molecular_weight: 375.4 g/mol
exact_mass: 375.19065430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Neldazosin is an α-adrenoreceptor antagonist.
Compound: Pelanserin
SMILES: O=c1n(c(=O)c2ccccc2[nH]1)CCCN3CCN(c4ccccc4)CC3
InChIKey: WPKPLSFHHBBLRY-UHFFFAOYSA-N
Synonyms: Pelanserin, 2208-51-7, Pelanserine, Pelanserina, Pelanserinum, 6SNR96E409, DTXSID60176578, 2,4(1H,3H)-Quinazolinedione, 3-(3-(4-phenyl-1-piperazinyl)propyl)-, 2,4(1H,3H)-Quinazolinedione, 3-[3-(4-phenyl-1-piperazinyl)propyl]-, RefChem:170690, DTXCID6099069, TR2515, Pelanserin [INN], 3-[3-(4-phenylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione, 3-(3-(4-Phenylpiperazin-1-yl)propyl)quinazoline-2,4(1H,3H)-dione, 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione, 3-[3-(4-Phenylpiperazin-1-yl)propyl]quinazoline-2,4(1H,3H)-dione, SR-01000945189, Pelanserine [French], Pelanserinum [Latin], Pelanserina [Spanish], 3-[3-(4-Phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dionehydrochloride, MLS006011551, SCHEMBL120877, UNII-6SNR96E409, orb1739677, CHEMBL2110706, WPKPLSFHHBBLRY-UHFFFAOYSA-N, FGA17920, EBC-13025, AKOS027327171, SMR004703317, EN300-2007609, SR-01000945189-1, SR-01000945189-2, BRD-K96436774-001-01-8, Q15634029, Z379486794, 3-(3-(4-PHENYL-1-PIPERAZINYL)PROPYL)-2,4(1H,3H)-QUINAZOLINEDIONE
Theoretical properties:
molecular_formula: C21H24N4O2
molecular_weight: 364.4 g/mol
exact_mass: 364.18992602 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 55.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PELANSERIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pelanserin (developmental code name TR-2515) is a serotonin 5-HT2 and α1-adrenergic receptor antagonist which was under development for the treatment of hypertension but was never marketed. Its development was discontinued in 2001.
Compound: 2-(2,6-dimethoxyphenoxy)-N-[[(2R,3R)-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine
SMILES: O1c2c(O[C@@H]([C@H]1c3ccccc3)CNCCOc4c(OC)cccc4OC)cccc2
InChIKey: UVEKKXRFQCNLQE-DNQXCXABSA-N
Synonyms: 2-(2,6-dimethoxyphenoxy)-N-[[(2R,3R)-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine, UNII-9GA78MV6TU, CHEMBL287935, DTXSID50926963, PDSP1_001253, PDSP2_001237, 2-(((2-(2,6-dimethoxyphenoxy)ethyl)amino)methyl)-3-phenyl-1,4-benzodioxan, Q15634028, 2-(2,6-Dimethoxyphenoxy)-N-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]ethan-1-amine, 2-(2,6-Dimethoxyphenoxy)-N-{[(2R,3R)-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}ethan-1-amine
Theoretical properties:
molecular_formula: C25H27NO5
molecular_weight: 421.5 g/mol
exact_mass: 421.18892296 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 9
heavy_atom_count: 31
topological_polar_surface_area: 58.2 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: QUINAZOSIN
SMILES: O(c1c(OC)cc2c(nc(nc2c1)N3CCN(CC=C)CC3)N)C
InChIKey: HSIPLPKNLDWHSE-UHFFFAOYSA-N
Synonyms: QUINAZOSIN, 15793-38-1, Quinazosin [INN], UNII-436XK6QFMR, quinazosina, quinazosine, 436XK6QFMR, 2-(4-Allyl-1-piperazinyl)-4-amino-6,7-dimethoxyquinazoline, DTXSID40166331, Quinazoline, 2-(4-allyl-1-piperazinyl)-4-amino-6,7-dimethoxy-, 4-Quinazolinamine, 6,7-dimethoxy-2-(4-(2-propenyl)-1-piperazinyl)-, quinazosinum, RefChem:178176, DTXCID6088822, 6,7-dimethoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazolin-4-amine, SCHEMBL122242, orb2815209, CHEMBL2111007, QAA79338, 6,7-dimethoxy-2-[4-(prop-2-en-1-yl)piperazin-1-yl]quinazolin-4-amine, NS00122053, Q15634027
Theoretical properties:
molecular_formula: C17H23N5O2
molecular_weight: 329.4 g/mol
exact_mass: 329.18517499 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 76.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: QUINAZOSIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Quinazosin is an antihypertensive α1-adrenergic receptor antagonist.
Compound: Zolertine
SMILES: n1nc(CCN2CCN(c3ccccc3)CC2)n[nH]1
InChIKey: XTTHMUYLNLEJRS-UHFFFAOYSA-N
Synonyms: Zolertine, Zolertina, Zolertinum, 4004-94-8, EMD433OT6A, 1-Phenyl-4-(2-(1H-tetrazol-5-yl)ethyl)piperazine, RefChem:196221, 1-phenyl-4-(2-(5-tetrazolyl)ethyl)piperazine, Zolertine [INN], 1-phenyl-4-[2-(2H-tetrazol-5-yl)ethyl]piperazine, Piperazine, 1-phenyl-4-(2-(1H-tetrazol-5-yl)ethyl)-, Zolertinum [INN-Latin], Zolertina [INN-Spanish], UNII-EMD433OT6A, SCHEMBL613371, orb2815540, CHEMBL2111068, SCHEMBL29609163, DTXSID70863301, XTTHMUYLNLEJRS-UHFFFAOYSA-N, NCGC00408903-01, NS00126735, 5-[2-(4-PHENYL-1-PIPERAZYL)ETHYL]-TETRAZOLE, Q15634025
Theoretical properties:
molecular_formula: C13H18N6
molecular_weight: 258.32 g/mol
exact_mass: 258.15929460 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 60.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ZOLERTINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Zolertine is an alpha-1 adrenoceptor antagonist.
Compound: SCHEMBL1253238
SMILES: O(c1c(cccc1)C2C3CC(C2)CC3)CC(O)CNC(C)C
InChIKey: NACJSVRGPPMZRS-UHFFFAOYSA-N
Synonyms: SCHEMBL1253238, NS00123660, Q15634024, 1-[2-(2-bicyclo[2.2.1]heptanyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
Theoretical properties:
molecular_formula: C19H29NO2
molecular_weight: 303.4 g/mol
exact_mass: 303.219829168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Brefonalol
SMILES: O=C1Nc2c(cc(C(O)CNC(CCc3ccccc3)(C)C)cc2)CC1
InChIKey: YYUZPBGIBVJYSI-UHFFFAOYSA-N
Synonyms: Brefonalol, 104051-20-9, Brefanolol, Brefonalol [INN], DVO6SSG9S3, 6-[1-hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-3,4-dihydro-1H-quinolin-2-one, 103880-26-8, (+-)-6-(2-((1,1-Dimethyl-3-phenylpropyl)amino)-1-hydroxyethyl)-3,4-dihydrocarbostyril, Brefonalolum, Brefonalolum [Latin], UNII-DVO6SSG9S3, DTXSID20869414, YYUZPBGIBVJYSI-UHFFFAOYSA-N, orb1698031, SCHEMBL1255832, CHEMBL1742432, AKOS040750910, HY-113858, CS-0062961, NS00127097, Q15634023, 6-{1-Hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl}-3,4-dihydroquinolin-2(1H)-one, (+/-)-6-(2-((1,1-DIMETHYL-3-PHENYLPROPYL)AMINO)-1-HYDROXYETHYL)-3,4-DIHYDROCARBOSTYRIL, 2(1H)-Quinolinone, 6-[2-[(1,1-dimethyl-3-phenylpropyl)amino]-1-hydroxyethyl]-3,4-dihydro-, 3,4-Dihydro-6-[1-hydroxy-2-[(1,1-dimethyl-3-phenyl-propyl)-amino]-ethyl]-quinolin-2(1H)-one
Theoretical properties:
molecular_formula: C22H28N2O2
molecular_weight: 352.5 g/mol
exact_mass: 352.215078140 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 61.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BREFONALOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Brefonalol is a beta-adrenergic antagonist that reduces heart frequency and blood pressure and dilates blood vessels. It has been studied in around 1990, but is not known to be marketed as of 2021.
Compound: Bucumolol
SMILES: O=c1oc2c(OCC(O)CNC(C)(C)C)ccc(c2cc1)C
InChIKey: CIJVBYRUFLGDHY-UHFFFAOYSA-N
Synonyms: Bucumolol, 58409-59-9, Bucumololum, U8WVJ3501L, 8-(3-(tert-Butylamino)-2-hydroxypropoxy)-5-methylcoumarin, 8-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-5-methyl-2H-1-benzopyran-2-one, 5-methyl-8-(2-hydroxy-3-t-butylaminopropoxy)coumarin, RefChem:121822, Bucumolol [INN], Bucumololum [INN-Latin], UNII-U8WVJ3501L, 8-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methylchromen-2-one, (RS)-8-(3-(tert-Butylamino)-2-hydroxyproproxy)-5-methylcoumarin, BUCUMOLOL [MI], BUCUMOLOL [WHO-DD], SCHEMBL78558, CHEMBL349807, orb2567334, DTXSID00866688, CHEBI:135297, ICA40959, NS00120694, Q15634022, 8-[3-(tert-butylamino)-2-hydroxy-propoxy]-5-methyl-chromen-2-one, 8-[3-(tert-Butylamino)-2-hydroxypropoxy]-5-methyl-2H-1-benzopyran-2-one, (+/-)-8-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-5-methyl-2H-1-benzopyran-2-one; 8-[2-Hydroxy-3-(tert-butylamino)propoxy]-5-methylcoumarin; 8-(3-tert-butylamino-2-hydroxy-propoxy)-5-methyl-chromen-2-one; 8-[3-(tert-Butylamino)-2-hydroxypropoxy]-5-m, 8-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-5-methyl-2H-1-benzopyran-2-one; dl-Bucumolol
Theoretical properties:
molecular_formula: C17H23NO4
molecular_weight: 305.4 g/mol
exact_mass: 305.16270821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 67.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bucumolol is a member of coumarins.
chembl: BUCUMOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bucumolol is a beta-adrenergic antagonist.
Compound: Bufetolol
SMILES: O1C(CCC1)COc2c(OCC(O)CNC(C)(C)C)cccc2
InChIKey: AKLNLVOZXMQGSI-UHFFFAOYSA-N
Synonyms: Bufetolol, 53684-49-4, Bufetololum, Y 6124 FREE BASE, Y-6124 FREE BASE, WS1467RT9Z, DTXSID9057763, DTXCID0031552, 1-tert-butylamino-3-(o-(tetrahydrofurfuryloxy)phenoxy)-2-propanol, bufetololo, RefChem:121852, Bufetolol [INN], 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol, 1-(tert-Butylamino)-3-(o-((tetrahydrofurfuryl)oxy)phenoxy)-2-propanol, Bufetololum [INN-Latin], UNII-WS1467RT9Z, BUFETOLOL [MI], BUFETOLOL [WHO-DD], SCHEMBL78862, CHEMBL347830, orb1703648, CHEBI:135376, Tox21_113888, 1-(tert-butylamino)-3-{2-[(oxolan-2-yl)methoxy]phenoxy}propan-2-ol, 1-tert-butylamino-3-(2-tetrahydrofurfuryloxy-phenoxy)-propan-2-ol, Y 6124 [AS HYDROCHLORIDE], AKOS040745637, 1-[(2-Methyl-2-propanyl)amino]-3-[2-(tetrahydro-2-furanylmethoxy) phenoxy]-2-propanol, NCGC00261968-01, CAS-53684-49-4, HY-121005, CS-0078924, Q15634021, 2-Propanol, 1-(1,1-(dimethylethyl)amino)-3-(2-((tetrahydro-2-furanyl)methoxy)phenoxy)-
Theoretical properties:
molecular_formula: C18H29NO4
molecular_weight: 323.4 g/mol
exact_mass: 323.20965841 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 23
topological_polar_surface_area: 60 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bufetolol is an aromatic ether.
chembl: BUFETOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bufetolol is a beta-adrenoceptor antagonist.
Compound: Bunitrolol
SMILES: O(c1c(C#N)cccc1)CC(O)CNC(C)(C)C
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Synonyms: Bunitrolol, 34915-68-9, Bunitrololum, KO-1366, F2613LO055, DTXSID2022701, Benzonitrile, 2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, Benzonitrile, 2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-, Koe-1366, (+-)-Bunitrolol, RefChem:905506, DTXCID002701, 2-(3-(tert-Butylamino)-2-hydroxypropoxy)benzonitrile, Bunitrolol [INN], KO 1366, 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile, (RS)-2-(3-(tert-Butylamino)-2-hydroxypropoxy)benzonitril, Bunitrololum [INN-Latin], BRN 2374567, 2-Nitrilo-N-tert-butylphenoxypropanolamine, UNII-F2613LO055, o-(3-(tert-Butylamino)-2-hydroxypropoxy)benzonitrile, 2-Propanol, 3-(tert-butylamino)-1-(m-cyanophenoxy)-, BUNITROLOL [MI], BUNITROLOL [WHO-DD], SCHEMBL34720, CHEMBL418134, SCHEMBL10650914, SCHEMBL29354749, CHEBI:135012, VCVQSRCYSKKPBA-UHFFFAOYSA-N, BENZONITRILE, o-(3-(tert-BUTYLAMINO)-2-HYDROXYPROPOXY)-, MFCD00864680, AKOS007930876, NCGC00532503-01, DA-06559, HY-121045, CS-0079354, NS00005324, H49720, EN300-1268038, Q15634020, 2-[3-(tert-butylamino)-2-hydroxy-propoxy]benzonitrile, Z666346218, 1-(2-cyanophenoxy)-2-hydroxy-3-tert.-butylamino propane, 1-(2-CYANOPHENOXY)-2-HYDROXY-3-TERT-BUTYLAMINOPROPANE, 2-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)benzonitrile, (+/-)-1-(2-CYANOPHENOXY)-2-HYDROXY-3-TERT-BUTYLAMINOPROPANE
Theoretical properties:
molecular_formula: C14H20N2O2
molecular_weight: 248.32 g/mol
exact_mass: 248.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 65.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bunitrolol is an aromatic ether.
chembl: BUNITROLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bunitrolol is a beta-adrenergic antagonist.
Compound: Butidrine
SMILES: OC(c1cc2c(CCCC2)cc1)CNC(CC)C
InChIKey: GVNYSERWAKVROD-UHFFFAOYSA-N
Synonyms: Butidrine, 7433-10-5, Butidrina, (alphaR,betaR)-Butidrine, Butidrine, (alphaR,betaR)-, CO 405, CO-405, 2-(butan-2-ylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol, butydrine hydrochloride, Butidrine hydrochloride, N2S0PKP5L5, Betabloc, Recetan, alpha-((sec-Butylamino)methyl)-5,6,7,8-tetrahydro-2-naphthalene-methanol, 5,6,7,8-Tetrahydro-alpha-(((1-methylpropyl)amino)methyl)-2-naphthalenemethanol (R-(R*,R*))-, 2-Naphthalenemethanol, 5,6,7,8-tetrahydro-alpha-(((1-methylpropyl)amino)methyl)-, (R-(R*,R*))-, 20056-94-4, Butidrinum, Hydrobutamine, Butydrine, Butidrine [INN:DCF], BUTIDRINE [INN], Butidrinum [INN-Latin], Butidrina [INN-Spanish], UNII-N2S0PKP5L5, BUTIDRINE [WHO-DD], CHEMBL358930, orb1987103, SCHEMBL1042547, DTXSID40864062, CHEBI:135008, 2-[(butan-2-yl)amino]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-ol, AKOS040746654, CS-0083647, NS00121763, Q15634019, (RS)-2-(sec-Butylamino)-1-(5,6,7,8-tetrahydro-2-naphthyl)ethanol, .ALPHA.-((SEC-BUTYLAMINO)METHYL)-5,6,7,8-TETRAHYDRO-2-NAPHTHALENE-METHANOL
Theoretical properties:
molecular_formula: C16H25NO
molecular_weight: 247.38 g/mol
exact_mass: 247.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Butidrine is a member of tetralins.
chembl: BUTIDRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Butidrine (INNTooltip International Nonproprietary Name), sold under the brand names Betabloc, Butidrate, and Recetan among others, is a beta blocker (or β-adrenergic receptor antagonist) related to pronethalol and propranolol that was developed in the 1960s. It is not cardioselective (i.e., is not selective for the β1-adrenergic receptor over the β2-adrenergic receptor). It has membrane stabilizing activity but no intrinsic sympathomimetic activity (i.e., partial agonist activity). Similarly to certain other beta blockers, butidrine additionally possesses local anesthetic properties.
Compound: CETAMOLOL
SMILES: O=C(NC)COc1c(OCC(O)CNC(C)(C)C)cccc1
InChIKey: UWCBNAVPISMFJZ-UHFFFAOYSA-N
Synonyms: CETAMOLOL, 34919-98-7, Cetamololum, Z0VD1633O8, DTXSID20865739, RefChem:124685, DTXCID90814113, Cetamolol [INN], 2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]-N-methylacetamide, 2-{2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy}-N-methylacetamide, AI27303; AI-27303; AI 27303; ICI72222; ICI-72222; ICI 72222, UNII-Z0VD1633O8, Cetamololum [INN-Latin], ICI 72222, ICI 72,222, CETAMOLOL [MI], SCHEMBL79706, CHEMBL156885, orb1740089, SCHEMBL29366363, CHEBI:135322, UWCBNAVPISMFJZ-UHFFFAOYSA-N, DA-20729, CS-0021326, Q15577539, 3-(o-N-methylcarbamoylmethoxyphenoxy)-1-t-butylaminopropan-2-ol, (+/-)-2-(O-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)PHENOXY)-N-METHYLACETAMIDE, Acetamide, 2-(2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenoxy)-N-methyl-, ACETAMIDE, 2-(2-(3-((1,1-DIMETHYLETHYL)AMINO)-2-HYDROXYPROPOXY)PHENOXY)-N-METHYL-, (+/-)-
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: 9
heavy_atom_count: 22
topological_polar_surface_area: 79.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cetamolol is an aromatic ether.
chembl: CETAMOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cetamolol is a beta adrenergic antagonist, more specifically a β1-adrenergic blocker.
Compound: Cicloprolol
SMILES: O(c1ccc(OCCOCC2CC2)cc1)CC(O)CNC(C)C
InChIKey: JNDJPKHYZWRRIS-UHFFFAOYSA-N
Synonyms: Cicloprolol, 94651-09-9, Cicloprololum, 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol, 1K2ACH4U3R, SL 75117-10, DTXSID70867026, 1-(4-(2-(cyclopropylmethoxy)ethoxy)phenoxy)-3-(propan-2-ylamino)propan-2-ol, RefChem:918618, DTXCID70815244, 63659-12-1, 91094-14-3, SL 75-177-10, Cicloprolol-d5, Cicloprolol [INN:BAN], UNII-1K2ACH4U3R, 2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethoxy)phenoxy)-3-((1-methylethyl)amino)-, CICLOPROLOL [INN], SL 75177-10, CICLOPROLOL [MART.], GTPL552, SCHEMBL634972, orb1740524, CHEMBL2110772, CHEBI:135377, UDA65109, Sl 75.177-10(9ci), (+-)-1-(p-(2-(Cyclopropylmethoxy)ethoxy)phenoxy)-3-(isopropylamino)-2-propanol, 1-(4-((2-Cyclopropylmethoxy)ethoxy)phenoxy)-3-((1-methylethyl)amino)-2-propanol, 1-{4-[2-(cyclopropylmethoxy)ethoxy]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol, SL 75,177-10, SL 75.177-10, SL-75.177.10, L000657, Q15634018, (+/-)-1-(P-(2-(CYCLOPROPYLMETHOXY)ETHOXY)PHENOXY)-3-(ISOPROPYLAMINO)-2-PROPANOL, (+/-)-1-[4-[2-(Cyclopropylmethoxy)ethoxy]phenoxy]-3-[(1-methylethyl)amino]-2-propanol; 1-[4-[2-(Cyclopropylmethoxy)ethoxy]phenoxy]-3-[(1-methylethyl)amino]-2-propanol, 2-PROPANOL, 1-(4-(2-(CYCLOPROPYLMETHOXY)ETHOXY)PHENOXY)-3-((1-METHYLETHYL)AMINO)-, (+/-)-
Theoretical properties:
molecular_formula: C18H29NO4
molecular_weight: 323.4 g/mol
exact_mass: 323.20965841 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 12
heavy_atom_count: 23
topological_polar_surface_area: 60 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cicloprolol is an aromatic ether.
chembl: CICLOPROLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cicloprolol (INNTooltip International Nonproprietary Name; developmental code name SL-75177), or cycloprolol (BANTooltip British Approved Name), is a β-adrenergic receptor antagonist (beta blocker) described as an antihypertensive agent which was never marketed. It has weak partial agonist or intrinsic sympathomimetic activity (30%) at the β-adrenergic receptors. This is higher than that of many other beta blockers but is lower than that of xamoterol (45%). The drug is selective for the β1-adrenergic receptor. It has been studied in the treatment of heart failure.
Compound: Diprafenone
SMILES: O=C(c1c(OCC(O)CNC(CC)(C)C)cccc1)CCc2ccccc2
InChIKey: VDKMYSMWQCFYBQ-UHFFFAOYSA-N
Synonyms: Diprafenone, 81447-80-5, Diprafenona, Diprafenonum, 1P35MD5C1F, (+-)-2'-(2-Hydroxy-3-(tert-pentylamino)propoxy)-3-phenylpropiophenone, RefChem:920441, Diprafenone [INN], 1-[2-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]phenyl]-3-phenylpropan-1-one, 1-[2-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]phenyl]-3-phenyl-propan-1-one, Diprafenonum [Latin], Diprafenona [Spanish], UNII-1P35MD5C1F, (+/-)-Diprafenone, DIPRAFENONE [WHO-DD], 85414-47-7, SCHEMBL563653, CHEMBL441809, orb1740832, DTXSID10868613, CHEBI:135559, SA-76, NS00125928, Q15634017, (+/-)-2'-(2-HYDROXY-3-(TERT-PENTYLAMINO)PROPOXY)-3-PHENYLPROPIOPHENONE, 1-(2-{2-hydroxy-3-[(2-methylbutan-2-yl)amino]propoxy}phenyl)-3-phenylpropan-1-one, 1-Propanone, 1-(2-(3-((1,1-dimethylpropyl)amino)-2-hydroxypropoxy)phenyl)-3-phenyl-
Theoretical properties:
molecular_formula: C23H31NO3
molecular_weight: 369.5 g/mol
exact_mass: 369.23039385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 11
heavy_atom_count: 27
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Diprafenone is an aromatic compound.
chembl: DIPRAFENONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Diprafenone is an antiarrhythmic beta adrenergic antagonist.