Mrv0541 02241221502D          

 12 11  0  0  1  0            999 V2000
    5.1414   -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
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 N   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  1  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   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.9059    0.0000 N   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB005763

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N3O2/c8-4-2-1-3-6(7(9)12)10-5-11/h5-6H,1-4,8H2,(H2,9,12)(H,10,11)/t6-/m0/s1

> <INCHI_KEY>
DKPYGQKMNSGPGT-LURJTMIESA-N

> <FORMULA>
C7H15N3O2

> <MOLECULAR_WEIGHT>
173.2129

> <EXACT_MASS>
173.116426739

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.290376821635206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-formamidohexanamide

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.7474067216666667

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.09363822675391

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.314636239202795

> <JCHEM_PKA_STRONGEST_BASIC>
10.204407119041445

> <JCHEM_POLAR_SURFACE_AREA>
98.21000000000001

> <JCHEM_REFRACTIVITY>
44.585

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-formamidohexanamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005763

> <GENERIC_NAME>
Calmodulin

$$$$