Mrv0541 02231216482D          

  8  7  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03241

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=TZJGKUCHNFFHGN-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.526737669065596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
115.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-aminohexanal

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.6743321579999999

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MASS>
115.1735

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.461733130093688

> <JCHEM_PKA_STRONGEST_BASIC>
8.088330534314773

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
33.2979

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-aminohexanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03241

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Amino-1-Carbonyl Pentane

$$$$