Mrv1652304032018442D          

 22 22  0  0  1  0            999 V2000
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -6.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -5.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -3.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -3.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -3.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -3.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -4.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -4.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
  7 12  1  6  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
  8 16  1  1  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 10 18  1  4  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
  7 21  1  6  0  0  0
  8 22  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0062231

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O4/c12-7(1-2-9(13)17)10(18)16-8(11(19)20)3-6-4-14-5-15-6/h4-5,7-8H,1-3,12H2,(H2,13,17)(H,14,15)(H,16,18)(H,19,20)/t7-,8-/m0/s1

> <INCHI_KEY>
JZOYFBPIEHCDFV-YUMQZZPRSA-N

> <FORMULA>
C11H17N5O4

> <MOLECULAR_WEIGHT>
283.288

> <EXACT_MASS>
283.128054047

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.537538223391937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-8.014724001540333

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.060240110253314

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.659750675747234

> <JCHEM_PKA_STRONGEST_BASIC>
12.471748203050934

> <JCHEM_POLAR_SURFACE_AREA>
168.67

> <JCHEM_REFRACTIVITY>
79.4273

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062231

> <GENERIC_NAME>
Glutaminylhistidine

$$$$