Mrv0541 08221314222D          

 23 23  0  0  1  0            999 V2000
    2.5656   -3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0068    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -2.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -1.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    3.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 12 19  1  1  0  0  0
 20 15  2  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 12 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000251

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@](O)(CNC(C)(C)C)COC1=CC=CC2=C1CCCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1

> <INCHI_KEY>
DNTDOBSIBZKFCP-YDALLXLXSA-N

> <FORMULA>
C17H26ClNO3

> <MOLECULAR_WEIGHT>
327.846

> <EXACT_MASS>
327.16012141

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982126677038358

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08111796727654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one hydrochloride

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.1826746933333334

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.682649790630915

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086459938015093

> <JCHEM_PKA_STRONGEST_BASIC>
9.747037741094564

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
83.28239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000251

> <NAME>
Levobunolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01210

> <DRUG_NAME>
Levobunolol

> <CAS_NUMBER>
27912-14-7

> <UNII>
O90S49LDHH

$$$$