65859
  -OEChem-10051722473D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.2391    0.1433   -0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -1.5896    1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.6612   -0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    0.2412   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -0.5565   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.7886   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -0.9059   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    1.5174    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    0.9544   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -0.2051   -0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5042   -0.0054   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -0.5241    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -0.8337   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.5683    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -1.0783   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    0.3237    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -0.4996    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -1.4331   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -0.4417   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    1.9853   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    2.6990    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -1.1936    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -1.7787   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    2.3458    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.4973    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    1.8512   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    1.1900   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -1.1065   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964    0.3350    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -0.8248    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -1.2856   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.2050    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584   -0.5907   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -1.7171   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    0.7719    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420   -0.6900    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -2.3647    0.7599 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
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CO)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/t13-/m0/s1

> <INCHI_KEY>
PTVWPYVOOKLBCG-ZDUSSCGKSA-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>
(2S)-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>
levodropropizine

> <JCHEM_VEBER_RULE>
0

$$$$