Mrv1652304062013442D          

 19 20  0  0  0  0            999 V2000
    2.1015   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -2.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -4.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -1.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063903

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1CNC(C1)C(=O)NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c16-7-2-8(13-4-7)10(17)15-9(11(18)19)1-6-3-12-5-14-6/h3,5,7-9,13,16H,1-2,4H2,(H,12,14)(H,15,17)(H,18,19)

> <INCHI_KEY>
JZJSKYCAKGGJBO-UHFFFAOYSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.2691

> <EXACT_MASS>
268.11715502

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.93477692261164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-4.995032526416972

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.679947135537155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2875953762687273

> <JCHEM_PKA_STRONGEST_BASIC>
9.117330215761394

> <JCHEM_POLAR_SURFACE_AREA>
127.34

> <JCHEM_REFRACTIVITY>
64.2413

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063903

> <GENERIC_NAME>
Hydroxyprolyl-Histidine

$$$$