Mrv1718009271815162D          

 25 26  0  0  0  0            999 V2000
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   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
 13  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
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  7  4  1  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01182

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCNCC(O)COC1=C(C=CC=C1)C(=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>
JWHAUXFOSRPERK-UHFFFAOYSA-N

> <FORMULA>
C21H27NO3

> <MOLECULAR_WEIGHT>
341.444

> <EXACT_MASS>
341.199093735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74880850779576

> <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

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.5367225463333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.56866199056496

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086902521810082

> <JCHEM_PKA_STRONGEST_BASIC>
9.633087044209775

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00261

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propafenone

> <SYNONYMS>
1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone; 2-(2'-hydroxy-3'-propylaminopropoxy)-ω-phenylpropiophenone; Propafenona; Propafenone; Propafenonum

> <PRODUCTS>
Apo-propafenone; Myl-propafenone; Mylan-propafenone; Nu-propafenone; PMS-propafenone; Propafenone; Propafenone HCl; Propafenone Hydrochloride; Propafenone Hydrochloride SR; Propafenone hydrochloride; Propafenone-150; Propafenone-300; Rythmol; Rythmol SR

> <SALTS>
Propafenone hydrochloride

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