Mrv1652306061700052D          

 22 22  0  0  0  0            999 V2000
   -1.0312    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6187   -0.4188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2062    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    3.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -2.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -2.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    3.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    2.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 11  2  0  0  0  0
 11 18  1  4  0  0  0
 19 12  2  0  0  0  0
 20 12  1  0  0  0  0
  9 21  1  6  0  0  0
 10 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET01483

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CN=CN1)C(O)=N[C@@]([H])(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O3/c13-4-2-1-3-10(12(19)20)17-11(18)9(14)5-8-6-15-7-16-8/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1

> <INCHI_KEY>
CZVQSYNVUHAILZ-UWVGGRQHSA-N

> <FORMULA>
C12H21N5O3

> <MOLECULAR_WEIGHT>
283.332

> <EXACT_MASS>
283.164439556

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.56606327471829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}hexanoic acid

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-5.749657862710963

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.9768165222068115

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.195793012640257

> <JCHEM_PKA_STRONGEST_BASIC>
10.287055206935419

> <JCHEM_POLAR_SURFACE_AREA>
150.60999999999999

> <JCHEM_REFRACTIVITY>
73.1903

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01483

> <NAME>
Histidyl-lysine

$$$$