Mrv0541 08221314242D          

 23 22  0  0  0  0            999 V2000
    4.6116    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000806

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)NCC(O)COC1=CC(C)=C(OC(C)=O)C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H

> <INCHI_KEY>
BLWNYSZZZWQCKO-UHFFFAOYSA-N

> <FORMULA>
C17H28ClNO4

> <MOLECULAR_WEIGHT>
345.862

> <EXACT_MASS>
345.170686096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476432725362

> <JCHEM_AVERAGE_POLARIZABILITY>
35.40611643741094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenyl acetate hydrochloride

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.741744315000001

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087952066865654

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166510571989

> <JCHEM_POLAR_SURFACE_AREA>
67.79

> <JCHEM_REFRACTIVITY>
86.63149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000806

> <NAME>
Metipranolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01214

> <DRUG_NAME>
Metipranolol

> <CAS_NUMBER>
36592-77-5

> <UNII>
FBW237ALKD

$$$$