Mrv0541 02231215592D          

 11 10  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02131

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC[C@H](C)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=YWFHDUFNGSJLTL-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.696960368727346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
157.146664235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H19NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S)-octan-2-yl]formamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.2188690639999997

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
157.2533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.792317686196885

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19594707365675867

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
46.967499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-1-methylheptylformamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02131

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1-Methylheptylformamide

$$$$