Mrv1572004041616192D          

 22 23  0  0  0  0            999 V2000
    0.6674    1.7064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  5  1  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12  8  1  0  0  0  0
  6 18  1  6  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000378

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1

> <INCHI_KEY>
BFFSMCNJSOPUAY-LMOVPXPDSA-N

> <FORMULA>
C18H20ClNOS

> <MOLECULAR_WEIGHT>
333.87

> <EXACT_MASS>
333.0954131

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08190901259676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine hydrochloride

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.197729191333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.702576554982972

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
87.73390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
duloxetine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000378

> <NAME>
Duloxetine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00476

> <DRUG_NAME>
Duloxetine

> <CAS_NUMBER>
136434-34-9

> <UNII>
9044SC542W

$$$$