6918525
  -OEChem-10051722393D

 32 34  0     0  0  0  0  0  0999 V2000
    1.1935   -1.4259   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -3.0310   -0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.4423    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -0.2601    0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -0.7708   -0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    1.3303   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420   -0.4667    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453    0.5345   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -1.2050    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.8498    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -0.0492   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -0.9733   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    2.2097    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.3626   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    2.6204    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.6849    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -1.8524   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    1.8327   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.1027    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.1161    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -1.2131    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154    1.2437   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -0.1130   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -1.9086   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -1.7962    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -1.6714   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468   -0.2659   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529   -1.5373    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    2.9824    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    3.6783    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    1.9935    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -0.8006   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=C2OC(=O)NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)

> <INCHI_KEY>
YVPUUUDAZYFFQT-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O2

> <MOLECULAR_WEIGHT>
233.271

> <EXACT_MASS>
233.116426735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.93250485838948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(4-methylpiperazin-1-yl)-2,3-dihydro-1,3-benzoxazol-2-one

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.2867900563333334

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.46318374264954

> <JCHEM_PKA_STRONGEST_BASIC>
7.368341437226406

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
66.7429

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pardoprunox

> <JCHEM_VEBER_RULE>
0

$$$$