Mrv1652302221819062D          

 16 16  0  0  0  0            999 V2000
   15.6476   -8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9381   -9.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6499   -7.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9329  -10.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2240   -8.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5097   -9.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2243   -7.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954   -8.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3617   -9.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2846   -8.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6698   -7.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1104   -8.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453  -10.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2553  -10.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6649   -9.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0656   -7.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  1  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12  9  1  0  0  0  0
 12 15  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011174

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(C)C(N)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)

> <INCHI_KEY>
BBIXOODYWPFNDT-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O3

> <MOLECULAR_WEIGHT>
228.2881

> <EXACT_MASS>
228.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.360019077678864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-1.7752702079774902

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9154771752947966

> <JCHEM_PKA_STRONGEST_BASIC>
8.49948149969245

> <JCHEM_POLAR_SURFACE_AREA>
83.63000000000001

> <JCHEM_REFRACTIVITY>
59.08040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ile-pro

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011174

> <GENERIC_NAME>
L-isoleucyl-L-proline

$$$$