Mrv1652304062013262D          

 19 19  0  0  0  0            999 V2000
 2499.6217 2500.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3365 2500.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.3365 2499.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0575 2499.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7724 2499.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0575 2498.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.3427 2497.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6279 2498.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9131 2497.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6279 2499.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7724 2497.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0514 2500.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7662 2500.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0514 2501.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2347 2500.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5674 2500.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8222 2499.5089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6471 2499.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9020 2500.2934    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  1  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063797

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O4/c11-6(2-8(12)16)9(17)15-7(10(18)19)1-5-3-13-4-14-5/h3-4,6-7H,1-2,11H2,(H2,12,16)(H,13,14)(H,15,17)(H,18,19)/t6-,7-/m0/s1

> <INCHI_KEY>
FFMIYIMKQIMDPK-BQBZGAKWSA-N

> <FORMULA>
C10H15N5O4

> <MOLECULAR_WEIGHT>
269.261

> <EXACT_MASS>
269.112403983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.607650846356297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-5.139206317959145

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.738717428519085

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.245063990103919

> <JCHEM_PKA_STRONGEST_BASIC>
7.411252395606099

> <JCHEM_POLAR_SURFACE_AREA>
164.18999999999997

> <JCHEM_REFRACTIVITY>
62.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(1H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063797

> <GENERIC_NAME>
Asparaginylhistidine

$$$$