Mrv1909 12141906202D          

 25 24  0  0  0  0            999 V2000
    6.6007   -0.1785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -1.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -2.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    0.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    2.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    3.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    3.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000192

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCC(=O)NC1=CC=C(OCC(O)CNC(C)C)C(=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H

> <INCHI_KEY>
KTUFKADDDORSSI-UHFFFAOYSA-N

> <FORMULA>
C18H29ClN2O4

> <MOLECULAR_WEIGHT>
372.887

> <EXACT_MASS>
372.181585133

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40102824150645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide hydrochloride

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.5346815706666663

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.561138726797223

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.912120758640262

> <JCHEM_PKA_STRONGEST_BASIC>
9.65188609947632

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
94.86920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acebutolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000192

> <NAME>
Acebutolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01193

> <DRUG_NAME>
Acebutolol

> <CAS_NUMBER>
34381-68-5

> <UNII>
B025Y34C54

$$$$