3169
  -OEChem-10061700303D

 37 38  0     1  0  0  0  0  0999 V2000
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   -5.1605    1.9408    0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.5879    0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.2259   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    0.1972   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -1.6756    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    0.8103   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -1.1244    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -1.1234   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.0143   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5040    0.0104   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    0.9335    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    1.3133    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -1.0480   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    1.5483    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.8129   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.4852   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.4260   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    1.0401   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -2.2607    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -2.3613   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    1.3078   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    1.5705    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.5741    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -1.9732    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6163    0.4101    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    2.1649    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -2.0669   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    0.0672   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4873   -1.6402   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    0.6682   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366    1.5228    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
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  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
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 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13785

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(O)CN1CCN(CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2

> <INCHI_KEY>
PTVWPYVOOKLBCG-UHFFFAOYSA-N

> <FORMULA>
C13H20N2O2

> <MOLECULAR_WEIGHT>
236.315

> <EXACT_MASS>
236.152477892

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.76974502457376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-phenylpiperazin-1-yl)propane-1,2-diol

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.6079722996666661

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.659553771120134

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.997467028754752

> <JCHEM_PKA_STRONGEST_BASIC>
7.648219667374609

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
68.79150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
katril

> <JCHEM_VEBER_RULE>
0

$$$$