Mrv1652304062013502D          

 20 20  0  0  0  0            999 V2000
    6.0409    0.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.1934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    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  2  0  0  0  0
  5  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063936

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CCC(=O)NC(=O)C(N)CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O4/c12-7(11(19)20)1-2-9(17)16-10(18)8(13)3-6-4-14-5-15-6/h4-5,7-8H,1-3,12-13H2,(H,14,15)(H,19,20)(H,16,17,18)

> <INCHI_KEY>
PFZUBGMULASFDW-UHFFFAOYSA-N

> <FORMULA>
C11H17N5O4

> <MOLECULAR_WEIGHT>
283.2838

> <EXACT_MASS>
283.128054057

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.73516540937054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-[2-amino-3-(1H-imidazol-5-yl)propanamido]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-5.154872534119894

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.600345322749984

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.023605293489854

> <JCHEM_PKA_STRONGEST_BASIC>
9.410495990925886

> <JCHEM_POLAR_SURFACE_AREA>
164.18999999999997

> <JCHEM_REFRACTIVITY>
68.09109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[2-amino-3-(3H-imidazol-4-yl)propanamido]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063936

> <GENERIC_NAME>
Histidinyl-Gamma-glutamate

$$$$