65853
  -OEChem-10051722543D

 32 34  0     0  0  0  0  0  0999 V2000
    0.7009   -1.4974   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -0.5221   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.2632   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.5477    0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -0.6832    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    1.1212   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -1.4540    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634    0.2863   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    0.7210    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.1692   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    2.0881    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    0.3045    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -2.2582   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -1.8890    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.6730    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    2.5638    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.1175    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.4061    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    1.6492   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    1.8711    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -2.1374   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -2.0697    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758    0.9556   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.3437   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -1.0947   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    2.8131    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -2.0753   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -3.3173   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -2.0318    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -2.5072   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    2.0513    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    3.6286    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  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 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12883

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CN(CCN1)C1=C2OCCOC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2

> <INCHI_KEY>
WVLHGCRWEHCIOT-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O2

> <MOLECULAR_WEIGHT>
220.272

> <EXACT_MASS>
220.121177763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.76336019146824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.0584938416666665

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.828544659055177

> <JCHEM_POLAR_SURFACE_AREA>
33.730000000000004

> <JCHEM_REFRACTIVITY>
62.19940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eltoprazine

> <JCHEM_VEBER_RULE>
1

$$$$