Mrv1909 12171900132D          

 12 11  0  0  0  0            999 V2000
   -2.8578    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  6  2  1  6  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02131

> <DATABASE_NAME>
drugbank

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

> <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-/m1/s1

> <INCHI_KEY>
YWFHDUFNGSJLTL-SECBINFHSA-N

> <FORMULA>
C9H19NO

> <MOLECULAR_WEIGHT>
157.2533

> <EXACT_MASS>
157.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.985476455511758e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
19.44694673495959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.2188690639999997

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.792317686196768

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9936711408629331

> <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>
cysteine hcl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02131

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01516

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1-methylheptylformamide

> <SYNONYMS>
(R)-(-)-2-Octyl isocyanate

$$$$