20140
  -OEChem-10051722593D

 27 26  0     1  0  0  0  0  0999 V2000
    1.3989    1.3350   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    1.7941    1.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.1481    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4749   -0.3392    0.4750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6868    0.3800   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -1.4568   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -1.4475    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    0.9970    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    0.6019   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -1.7163   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    0.6059    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.6236    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -0.3130   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    1.3381   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -1.2073   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -2.3955   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -2.1833    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -1.8981    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.2527    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -0.3427   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    1.0865   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    1.2466    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -1.9725    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -2.5553   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.8485   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.5094    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.7071    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C)C(CC)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)

> <INCHI_KEY>
QRCJOCOSPZMDJY-UHFFFAOYSA-N

> <FORMULA>
C8H17NO

> <MOLECULAR_WEIGHT>
143.23

> <EXACT_MASS>
143.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.100133217559872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-3-methylpentanamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.8339588886666673

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.088268196241707

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1050541216291219

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
42.01890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nirvanil

> <JCHEM_VEBER_RULE>
0

$$$$