Mrv1652304062013472D          

 16 16  0  0  0  0            999 V2000
 9998.856310000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5710 9999.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.284910000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0006 9999.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.716310000.2111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.4320 9999.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.145710000.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4320 9998.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.716310001.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.284910001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5710 9998.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.470710000.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8033 9999.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0582 9999.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8832 9999.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1381 9999.8080    0.0000 C   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
  2 11  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 15 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB111907

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1

> <INCHI_KEY>
FRJIAZKQGSCKPQ-FSPLSTOPSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.236

> <EXACT_MASS>
226.106590327

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.202296766433424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.84

> <JCHEM_LOGP>
-3.9182224567181616

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.80936009749242

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3876704112606513

> <JCHEM_PKA_STRONGEST_BASIC>
8.022226429560167

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000001

> <JCHEM_REFRACTIVITY>
55.356399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111907

> <GENERIC_NAME>
Histidylalanine

$$$$