Mrv1652312081619472D          

 23 23  0  0  1  0            999 V2000
   -5.3174    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    0.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    0.8200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7450    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5102   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
  6 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001395

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)NC[C@H](O)COC1=CC=C(CCOCC2CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m0./s1

> <INCHI_KEY>
CHDPSNLJFOQTRK-LMOVPXPDSA-N

> <FORMULA>
C18H30ClNO3

> <MOLECULAR_WEIGHT>
343.89

> <EXACT_MASS>
343.1914215

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.360541537825554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol hydrochloride

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.539234387333333

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863102

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708497

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
88.63960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levobetaxolol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001395

> <NAME>
Levobetaxolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB09351

> <DRUG_NAME>
Levobetaxolol

> <CAS_NUMBER>
116209-55-3

> <UNII>
8MR4W4O06J

$$$$