44344235
  -OEChem-05141913253D

 41 43  0     1  0  0  0  0  0999 V2000
    1.7816    1.8522    1.6803 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -0.3369   -0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   -0.4939    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -2.0399   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.2935   -0.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6553   -1.1572   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -1.2180    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    1.1555    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.8702   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -0.1170   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.7142    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    2.0581   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -2.1934   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    1.2160   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -2.0472    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    0.0391    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -2.7808    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    3.3386   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    3.3659    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.9497   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    1.3624   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -2.0755    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -0.7228    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -0.7710   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -2.1723   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -1.6411    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.2084    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    1.8180   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -1.6613   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -2.7896   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    1.7053   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.5365    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -3.8118    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    4.1963   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    4.2025    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    2.9798   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    1.9481   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279   -2.5045    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -1.0771    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -2.7074   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1372    0.1758    0.7026 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 16  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 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  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 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 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>
DBMET02504

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
MBVKPOXXMWDHKB-KRWDZBQOSA-N

> <FORMULA>
C18H19NO2S

> <MOLECULAR_WEIGHT>
313.42

> <EXACT_MASS>
313.11365003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08590049613643

> <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-1-ol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.1574590211096054

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.293580527847624

> <JCHEM_PKA_STRONGEST_BASIC>
9.917207958341274

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
89.71480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyduloxetine

> <JCHEM_VEBER_RULE>
0

$$$$