Mrv1652312081619482D          

 51 54  0  0  1  0            999 V2000
   -0.0603    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.0484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0831    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    0.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    0.2234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -1.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -2.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    2.6984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8532    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8532    2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2821    1.0484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9966    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111    0.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9966   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2821    0.2234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5676   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8532   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8532   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -1.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -2.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    2.6984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -4.3141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001742

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.Cl.FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC=C2OCOC2=C1.FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C19H20FNO3.2ClH.H2O/c2*20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;;;/h2*1-6,9,14,17,21H,7-8,10-12H2;2*1H;1H2/t2*14-,17-;;;/m00.../s1

> <INCHI_KEY>
MQZOATSIFWSKKT-OASXIEIISA-N

> <FORMULA>
C38H44Cl2F2N2O7

> <MOLECULAR_WEIGHT>
749.67

> <EXACT_MASS>
748.2493635

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
34.342031545507865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine) hydrate dihydrochloride

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.1482486886666656

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.774978204323723

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
88.02370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(paroxetine) hydrate dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001742

> <NAME>
Paroxetine hydrochloride hemihydrate

> <DRUG_DRUGBANK_ID>
DB00715

> <DRUG_NAME>
Paroxetine

> <CAS_NUMBER>
110429-35-1

> <UNII>
X2ELS050D8

$$$$