6918293
  -OEChem-10061700073D

 34 33  0     0  0  0  0  0  0999 V2000
   -0.0127    0.6003    1.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -0.0360   -0.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    0.8277   -0.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    1.7809    0.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   -0.6908    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -1.9259   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -0.0442   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -2.6658    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.1310    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    0.3094    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -3.8934   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    1.7662   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    1.7842   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    1.0563   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   -1.0182    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -1.6448   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -2.6184   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.2974   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -0.8030   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -2.0085    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -2.9748    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.8999    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    0.7851    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -4.5976   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -3.6138   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -4.4098    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    2.5991   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    1.0399   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    2.1540   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    0.5282   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    2.4188    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    2.4044   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    2.6926    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    1.4184    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06657

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(CCC)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O2/c1-3-5-8(6-4-2)10(14)12-7-9(11)13/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14)

> <INCHI_KEY>
RALGCAOVRLYSMA-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O2

> <MOLECULAR_WEIGHT>
200.282

> <EXACT_MASS>
200.152477892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.729234535012097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(carbamoylmethyl)-2-propylpentanamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.8862252176666665

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.37769451611597

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.463368832745296

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9930305413321804

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
54.87480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(carbamoylmethyl)-2-propylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$