Mrv1652304062013492D          

 18 19  0  0  0  0            999 V2000
 9998.880610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9999.7892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.309310000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.309310001.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9998.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.494910000.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8275 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0824 9999.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9074 9999.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1623 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.692210000.2742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0248 9999.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.2797 9999.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1047 9999.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3596 9999.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.692210001.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.977810001.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.406710001.5117    0.0000 O   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  5  1  1  0  0  0
  3  4  2  0  0  0  0
  1 10  1  0  0  0  0
  9 10  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063930

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1

> <INCHI_KEY>
LNCFUHAPNTYMJB-IUCAKERBSA-N

> <FORMULA>
C11H16N4O3

> <MOLECULAR_WEIGHT>
252.274

> <EXACT_MASS>
252.122240391

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.421525070669322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-3.479930618344341

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.092109900434867

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.410097666917717

> <JCHEM_PKA_STRONGEST_BASIC>
7.8317192191108385

> <JCHEM_POLAR_SURFACE_AREA>
112.31000000000002

> <JCHEM_REFRACTIVITY>
62.47980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063930

> <GENERIC_NAME>
Histidylproline

$$$$