Mrv1652304062013272D          

 16 16  0  0  0  0            999 V2000
   -0.2726    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063802

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC(N)=O)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O4/c10-5(4-7(11)13)8(14)12-3-1-2-6(12)9(15)16/h5-6H,1-4,10H2,(H2,11,13)(H,15,16)

> <INCHI_KEY>
GADKFYNESXNRLC-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O4

> <MOLECULAR_WEIGHT>
229.2331

> <EXACT_MASS>
229.106255983

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.734035942373783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-4.555661058786309

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.09445950031623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.500189558168981

> <JCHEM_PKA_STRONGEST_BASIC>
7.339584174840512

> <JCHEM_POLAR_SURFACE_AREA>
126.71999999999998

> <JCHEM_REFRACTIVITY>
53.3414

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-3-carbamoylpropanoyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063802

> <GENERIC_NAME>
Asparaginyl-Proline

$$$$