Mrv0541 08221313372D          

 23 23  0  0  0  0            999 V2000
    4.9926   -1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -1.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    1.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000328

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)NCC(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

> <INCHI_KEY>
CHDPSNLJFOQTRK-UHFFFAOYSA-N

> <FORMULA>
C18H30ClNO3

> <MOLECULAR_WEIGHT>
343.889

> <EXACT_MASS>
343.191421538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476437551148

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12469800348175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0879714158631

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708497

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
88.6396

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000328

> <NAME>
Betaxolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB00195

> <DRUG_NAME>
Betaxolol

> <CAS_NUMBER>
63659-19-8

> <UNII>
6X97D2XT0O

$$$$