10086952
  -OEChem-05141913283D

 41 43  0     1  0  0  0  0  0999 V2000
    1.6701    1.9063    1.6643 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.4074   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299    1.4444    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -1.6923   -0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.2583   -0.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7347   -1.0250   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -0.9571    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    1.2225    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.0468   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -0.4083   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -1.1132    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    2.1096   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -2.3614    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.9142   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -2.4358    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -3.0545    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -0.4748    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    3.4186   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    3.4502    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    1.5330   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    0.8398   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -1.6036    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.6971    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.6365   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -2.0736   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -1.3871    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    0.0862    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    1.8602   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -1.3106   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -2.8705   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644    1.4842   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553   -2.9972    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -4.0789    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038   -1.0092    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    4.2927   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    4.3061    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    2.5569   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566   -0.5679    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027   -2.1727   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861   -2.0320    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627    0.8200    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  3 41  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  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 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 20  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LEIFDHLVPBJTIV-KRWDZBQOSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO2S/c1-19-10-9-17(18-6-3-11-22-18)21-16-5-2-4-13-12-14(20)7-8-15(13)16/h2-8,11-12,17,19-20H,9-10H2,1H3/t17-/m0/s1

> <INCHI_KEY>
LEIFDHLVPBJTIV-KRWDZBQOSA-N

> <FORMULA>
C18H19NO2S

> <MOLECULAR_WEIGHT>
313.42

> <EXACT_MASS>
313.11365003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13519695498196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-2-ol

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.3025523312168286

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.02703304273002

> <JCHEM_PKA_STRONGEST_BASIC>
9.423773804769672

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
89.71480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyduloxetine

> <JCHEM_VEBER_RULE>
0

$$$$