Mrv1652304062014082D          

 17 17  0  0  0  0            999 V2000
    3.5108   -4.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -4.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -5.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -2.6705    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  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB112032

> <DATABASE_NAME>
foodb

> <SMILES>
NCCCCC(NC(=O)C1CCCN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O3/c12-6-2-1-4-9(11(16)17)14-10(15)8-5-3-7-13-8/h8-9,13H,1-7,12H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
RVQDZELMXZRSSI-UHFFFAOYSA-N

> <FORMULA>
C11H21N3O3

> <MOLECULAR_WEIGHT>
243.3027

> <EXACT_MASS>
243.158291553

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.439381844030386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[(pyrrolidin-2-yl)formamido]hexanoic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-3.3469290154453026

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.857329321257978

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8215197484344055

> <JCHEM_PKA_STRONGEST_BASIC>
10.351716065925554

> <JCHEM_POLAR_SURFACE_AREA>
104.44999999999999

> <JCHEM_REFRACTIVITY>
62.67390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-(pyrrolidin-2-ylformamido)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112032

> <GENERIC_NAME>
Prolyl-Lysine

$$$$