Mrv1652304032018442D          

 21 20  0  0  1  0            999 V2000
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    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
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
  7 13  1  6  0  0  0
 14  9  2  0  0  0  0
  8 15  1  1  0  0  0
 15 10  2  0  0  0  0
 16  9  1  0  0  0  0
 10 17  1  4  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
  7 20  1  6  0  0  0
  8 21  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0062232

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N4O4/c12-6-2-1-3-8(11(18)19)15-10(17)7(13)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1

> <INCHI_KEY>
CLSDNFWKGFJIBZ-YUMQZZPRSA-N

> <FORMULA>
C11H22N4O4

> <MOLECULAR_WEIGHT>
274.321

> <EXACT_MASS>
274.164105204

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.757681483276645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}hexanoic acid

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-7.93791641594229

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.358412902355307

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.48919024727030447

> <JCHEM_PKA_STRONGEST_BASIC>
12.930606013943395

> <JCHEM_POLAR_SURFACE_AREA>
166.01

> <JCHEM_REFRACTIVITY>
79.17779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062232

> <GENERIC_NAME>
Glutaminyllysine

$$$$