1182
  Mrv0541 02231215182D          

 25 26  0  0  1  0            999 V2000
    6.6515   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01182

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3

> <INCHI_KEY>
InChIKey=JWHAUXFOSRPERK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74880850778689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
341.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.5367225463333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
341.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.339790850366647

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.085882553836743

> <JCHEM_PKA_STRONGEST_BASIC>
9.63308700825053

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
100.20640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propafenone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01182

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propafenone

> <SYNONYMS>
Propafenona; Propafenonum

> <SALTS>
Propafenone hydrochloride

$$$$