Mrv1652304062013472D          

 20 20  0  0  0  0            999 V2000
 9998.182510000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8969 9999.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.611410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3263 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.040310000.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7543 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.468410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1845 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.898510000.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.1845 9998.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.040310000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.754310001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.326310001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.611410000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8969 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.795810000.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1284 9999.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3833 9998.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2083 9998.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4632 9999.6163    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 15  1  1  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  6  0  0  0
  6  7  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 19 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063920

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O4/c12-7(3-6-4-14-5-15-6)10(18)16-8(11(19)20)1-2-9(13)17/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>
CTCFZNBRZBNKAX-YUMQZZPRSA-N

> <FORMULA>
C11H17N5O4

> <MOLECULAR_WEIGHT>
283.288

> <EXACT_MASS>
283.128054047

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.693020129850893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-4.9142942700149

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.867259542160369

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3442800443845324

> <JCHEM_PKA_STRONGEST_BASIC>
7.838518255590056

> <JCHEM_POLAR_SURFACE_AREA>
164.18999999999997

> <JCHEM_REFRACTIVITY>
67.4033

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063920

> <GENERIC_NAME>
Histidylglutamine

$$$$