Mrv0541 08261312252D          

 26 26  0  0  0  0            999 V2000
   -5.2013    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    1.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    1.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -0.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 25 16  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000148

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3.ClH/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;1H

> <INCHI_KEY>
XWIHRGFIPXWGEF-UHFFFAOYSA-N

> <FORMULA>
C21H28ClNO3

> <MOLECULAR_WEIGHT>
377.905

> <EXACT_MASS>
377.175771474

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980924690448162

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46385494113788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.5367225463333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.56866226680461

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086985704365283

> <JCHEM_PKA_STRONGEST_BASIC>
9.718717871129211

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
100.20639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000148

> <NAME>
Propafenone hydrochloride

> <DRUG_DRUGBANK_ID>
DB01182

> <DRUG_NAME>
Propafenone

> <CAS_NUMBER>
34183-22-7

> <UNII>
33XCH0HOCD

$$$$