Mrv1652304062014112D          

 17 17  0  0  0  0            999 V2000
 2500.6653 2500.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.6653 2499.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3860 2499.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1004 2499.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3860 2498.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.6715 2498.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9570 2498.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1004 2498.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9509 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3798 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0942 2500.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3798 2501.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5645 2501.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8971 2500.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1520 2499.8378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9770 2499.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2319 2500.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 16 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064057

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
YZMPDHTZJJCGEI-BQBZGAKWSA-N

> <FORMULA>
C9H14N4O4

> <MOLECULAR_WEIGHT>
242.235

> <EXACT_MASS>
242.101504947

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.79940821607855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.864612242182938

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.705230703533733

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2368709060678342

> <JCHEM_PKA_STRONGEST_BASIC>
7.870652676556493

> <JCHEM_POLAR_SURFACE_AREA>
141.33

> <JCHEM_REFRACTIVITY>
56.334399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064057

> <GENERIC_NAME>
Serylhistidine

$$$$