Mrv1909 02112011162D          

 21 23  0  0  0  0            999 V2000
   -0.9194    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    1.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  2  0  0  0  0
  6  3  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07330

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1CCC(CC1)C1=NC2=CC=CC(C(N)=O)=C2N1

> <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>
KXSIHXHEHABEJX-UHFFFAOYSA-N

> <FORMULA>
C16H22N4O

> <MOLECULAR_WEIGHT>
286.3721

> <EXACT_MASS>
286.179361346

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0053260845104857

> <JCHEM_AVERAGE_POLARIZABILITY>
33.497752876978225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.3954924099893846

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.085812086273432

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.695438436554465

> <JCHEM_PKA_STRONGEST_BASIC>
9.564607669788039

> <JCHEM_POLAR_SURFACE_AREA>
75.00999999999999

> <JCHEM_REFRACTIVITY>
83.4865

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07330

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
A-620223

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

$$$$