Mrv1909 08172021532D          

 24 25  0  0  0  0            999 V2000
    0.3292    0.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -0.8393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3852   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392    0.7254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  3  2  1  1  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002982

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;/h3-14,20H,15-16H2,1-2H3;1H/t20-;/m0./s1

> <INCHI_KEY>
IHWDIQRWYNMKFM-BDQAORGHSA-N

> <FORMULA>
C21H24ClNO

> <MOLECULAR_WEIGHT>
341.88

> <EXACT_MASS>
341.1546421

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9891270356647844

> <JCHEM_AVERAGE_POLARIZABILITY>
34.997023761555866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[(1S)-3-(naphthalen-1-yloxy)-1-phenylpropyl]amine hydrochloride

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.667895755666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.958904109021285

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
96.13870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002982

> <NAME>
Dapoxetine hydrochloride

> <DRUG_DRUGBANK_ID>
DB04884

> <DRUG_NAME>
Dapoxetine

> <CAS_NUMBER>
129938-20-1

> <UNII>
U4OHT63MRI

$$$$