1203
  Mrv1909 02182022532D          

 22 23  0  0  1  0            999 V2000
    1.6500    1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    0.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -2.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    2.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01203

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1

> <INCHI_KEY>
VWPOSFSPZNDTMJ-UCWKZMIHSA-N

> <FORMULA>
C17H27NO4

> <MOLECULAR_WEIGHT>
309.4006

> <EXACT_MASS>
309.194008357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982628091702477

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62848747952407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.8654279130000008

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.21919114927418

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.586200504793112

> <JCHEM_PKA_STRONGEST_BASIC>
9.759478916414329

> <JCHEM_POLAR_SURFACE_AREA>
81.95

> <JCHEM_REFRACTIVITY>
85.52690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01203

> <SECONDARY_ACCESSION_NUMBERS>
APRD00301

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nadolol

> <SYNONYMS>
Nadolol

> <PRODUCTS>
Apo-nadolol; Corgard; Corgard Tab 160mg; Corgard Tab 40mg; Corgard Tab 80mg; Corzide; Corzide Tab W Nadolol 40mg; Corzide Tab W Nadolol 80mg; Mint-nadolol; Nadolol; Nadolol and Bendroflumethiazide; Nadolol-160 Tab 160mg; Nadolol-40 Tab 40mg; Nadolol-80 Tab 80mg; Ratio-nadolol Tab 160mg; Ratio-nadolol Tab 40mg; Ratio-nadolol Tab 80mg; Teva-nadolol

> <INTERNATIONAL_BRANDS>
Anabet; Solgol

$$$$