Mrv1652304032018452D          

 18 19  0  0  0  0            999 V2000
    0.1333   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -3.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -5.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -3.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -3.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -2.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -1.6326    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  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062240

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CN=CN1)C(=O)N1CCCC1C(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)

> <INCHI_KEY>
LNCFUHAPNTYMJB-UHFFFAOYSA-N

> <FORMULA>
C11H16N4O3

> <MOLECULAR_WEIGHT>
252.2697

> <EXACT_MASS>
252.122240398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.512580092226862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-3.642021730405936

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.921476542189403

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4103619179498

> <JCHEM_PKA_STRONGEST_BASIC>
8.01545000368285

> <JCHEM_POLAR_SURFACE_AREA>
112.30999999999999

> <JCHEM_REFRACTIVITY>
63.045500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062240

> <GENERIC_NAME>
Histidinyl-Proline

$$$$