Mrv1652304032018472D          

 18 19  0  0  0  0            999 V2000
    1.0747   -5.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -5.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -4.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -0.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -2.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -0.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  4  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB098223

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C(CC1=CN=CN1)N=C(O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O3/c16-10(8-2-1-3-13-8)15-9(11(17)18)4-7-5-12-6-14-7/h5-6,8-9,13H,1-4H2,(H,12,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
BEPSGCXDIVACBU-UHFFFAOYSA-N

> <FORMULA>
C11H16N4O3

> <MOLECULAR_WEIGHT>
252.2697

> <EXACT_MASS>
252.122240398

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.923374471594872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-4.690817773801049

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.9632806317055698

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9625231938200782

> <JCHEM_PKA_STRONGEST_BASIC>
9.747131384249888

> <JCHEM_POLAR_SURFACE_AREA>
110.60000000000001

> <JCHEM_REFRACTIVITY>
63.445100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB098223

> <GENERIC_NAME>
Prolyl-Histidine

$$$$