AAI
  Mrv0541 02241213212D          

 21 23  0  0  0  0            999 V2000
    1.1727    0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    0.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -1.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    0.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
 10  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07330

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1CCC(CC1)C1=NC2=C(N1)C(=CC=C2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)

> <INCHI_KEY>
InChIKey=KXSIHXHEHABEJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70333856790007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
286.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.2407532644591448

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
286.3721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.085761556936081

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94548790752557

> <JCHEM_PKA_STRONGEST_BASIC>
9.564607669778622

> <JCHEM_POLAR_SURFACE_AREA>
75.01

> <JCHEM_REFRACTIVITY>
83.4865

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-propylpiperidin-4-yl)-3H-1,3-benzodiazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07330

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium

$$$$