Mrv1572004221604402D          

 22 25  0  0  0  0            999 V2000
    8.9947    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 17  4  1  0  0  0  0
 17 16  2  0  0  0  0
 18  5  2  0  0  0  0
 18 16  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12478

> <DATABASE_NAME>
drugbank

> <SMILES>
C(N1CCN(CC1)C1=NC=CC=N1)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2

> <INCHI_KEY>
OQDPVLVUJFGPGQ-UHFFFAOYSA-N

> <FORMULA>
C16H18N4O2

> <MOLECULAR_WEIGHT>
298.346

> <EXACT_MASS>
298.142975836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.87011877536948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.031391500666667

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.532161442588126

> <JCHEM_POLAR_SURFACE_AREA>
50.72000000000001

> <JCHEM_REFRACTIVITY>
83.5265

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trivastal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12478

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Piribedil

> <SYNONYMS>
Piribedil

$$$$