Mrv1652304032018452D          

 18 18  0  0  0  0            999 V2000
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  4  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062242

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O3/c1-6(2)9(11(17)18)15-10(16)8(12)3-7-4-13-5-14-7/h4-6,8-9H,3,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
VLDVBZICYBVQHB-UHFFFAOYSA-N

> <FORMULA>
C11H18N4O3

> <MOLECULAR_WEIGHT>
254.2856

> <EXACT_MASS>
254.137890462

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.184826402625113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-3.9226749276677384

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.124672423374076

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2030145005764816

> <JCHEM_PKA_STRONGEST_BASIC>
9.52544408417199

> <JCHEM_POLAR_SURFACE_AREA>
124.59000000000002

> <JCHEM_REFRACTIVITY>
64.8737

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062242

> <GENERIC_NAME>
Histidinyl-Valine

$$$$