Mrv1652304062013262D          

 18 17  0  0  0  0            999 V2000
 2501.6157 2501.5176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.6157 2500.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3389 2500.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0514 2500.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3389 2499.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.6241 2499.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9094 2499.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1946 2499.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9094 2500.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0514 2499.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9012 2501.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1864 2501.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4718 2501.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7570 2501.5176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4718 2502.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3307 2501.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0452 2501.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3307 2502.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063793

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O5/c10-4(3-7(12)15)8(16)13-5(9(17)18)1-2-6(11)14/h4-5H,1-3,10H2,(H2,11,14)(H2,12,15)(H,13,16)(H,17,18)/t4-,5-/m0/s1

> <INCHI_KEY>
QCWJKJLNCFEVPQ-WHFBIAKZSA-N

> <FORMULA>
C9H16N4O5

> <MOLECULAR_WEIGHT>
260.25

> <EXACT_MASS>
260.112069631

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.358911084533965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.51

> <JCHEM_LOGP>
-5.988562529385906

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.328811526499383

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4159210798859894

> <JCHEM_PKA_STRONGEST_BASIC>
7.346749649776571

> <JCHEM_POLAR_SURFACE_AREA>
178.59999999999997

> <JCHEM_REFRACTIVITY>
58.26490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063793

> <GENERIC_NAME>
Asparaginylglutamine

$$$$