9925908
  -OEChem-02112006163D

 43 45  0     0  0  0  0  0  0999 V2000
    4.4926    2.7977   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    0.1571   -0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -1.9312    0.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    0.2827   -0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    2.7024   -0.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -0.9642   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -0.4466   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -0.2701    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -0.5553   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -0.3848    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -0.8317   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    0.0915   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707    0.8810    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -1.4960    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -0.1111    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    0.8818    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    0.6589    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -2.1744    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -0.0008    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -1.3923    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    2.1056   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -2.0356   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -1.0167   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.5999   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    0.7897    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -0.7153    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -0.1198   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -1.6133   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.4317    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    0.1796    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -0.9481   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    0.5234   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    1.9179    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307    0.4585    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -2.8941    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8411    1.3343   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8866   -0.1376    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9093    1.4561    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -3.2546    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    0.5594    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.8781    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    2.1881   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    3.7109   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07330

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$