Mrv1572011271518442D          

 22 23  0  0  0  0            999 V2000
    1.8903   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.2308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7832    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    0.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -2.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -2.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    2.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
 16  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
  3  2  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09351

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3/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/t17-/m0/s1

> <INCHI_KEY>
NWIUTZDMDHAVTP-KRWDZBQOSA-N

> <FORMULA>
C18H29NO3

> <MOLECULAR_WEIGHT>
307.434

> <EXACT_MASS>
307.214743798

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.05592214065823

> <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

> <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>
88.63960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levobetaxolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09351

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levobetaxolol

> <SYNONYMS>
(S)-betaxolol; Levobetaxolol

> <SALTS>
Levobetaxolol hydrochloride

$$$$