476
  Mrv1909 05141917302D          

 23 25  0  0  1  0            999 V2000
    5.1753   -1.7207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  4  2  1  6  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02506

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3S/c1-19-10-9-16(17-6-3-11-23-17)22-15-5-2-4-13-12(15)7-8-14(20)18(13)21/h2-8,11,16,19-21H,9-10H2,1H3/t16-/m0/s1

> <INCHI_KEY>
GGNUKUMOMWBKFX-INIZCTEOSA-N

> <FORMULA>
C18H19NO3S

> <MOLECULAR_WEIGHT>
329.41

> <EXACT_MASS>
329.10856465

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96590168793147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalene-1,2-diol

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
2.648002881826884

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.422604864244086

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.889193365470966

> <JCHEM_PKA_STRONGEST_BASIC>
9.774213586109541

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
91.6957

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyduloxetine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02506

> <NAME>
Catechol duloxetine

$$$$