Mrv1652304062013472D          

 19 19  0  0  0  0            999 V2000
 9998.544610000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2591 9999.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.973510000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6882 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.402210000.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1163 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.830310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5464 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.830310000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.402210000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.116310001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.688210001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.973510000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2591 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.158810000.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4914 9999.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7463 9998.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5713 9998.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8262 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 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 18 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063917

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O4/c11-6(1-5-3-13-4-14-5)9(17)15-7(10(18)19)2-8(12)16/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>
WSDOHRLQDGAOGU-BQBZGAKWSA-N

> <FORMULA>
C10H15N5O4

> <MOLECULAR_WEIGHT>
269.261

> <EXACT_MASS>
269.112403983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.499256413845053

> <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]-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-5.203258611948393

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.682764095626688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2614918066598313

> <JCHEM_PKA_STRONGEST_BASIC>
7.8384933250054

> <JCHEM_POLAR_SURFACE_AREA>
164.18999999999997

> <JCHEM_REFRACTIVITY>
62.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063917

> <GENERIC_NAME>
Histidylasparagine

$$$$