Mrv1652303102016502D          

 17 18  0  0  0  0            999 V2000
    9.3522   -8.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -9.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -8.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -9.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -8.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -9.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368   -8.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6217   -8.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368   -9.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -7.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -6.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -5.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -7.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -4.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -4.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -4.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096035

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CCC(=O)NC1=C2NC=NC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N5O3/c15-5(1-2-6(16)17)14-9-7-8(11-3-10-7)12-4-13-9/h3-4H,1-2H2,(H,16,17)(H2,10,11,12,13,14,15)

> <INCHI_KEY>
PQBHLXAMWLYHTB-UHFFFAOYSA-N

> <FORMULA>
C9H9N5O3

> <MOLECULAR_WEIGHT>
235.1995

> <EXACT_MASS>
235.070539179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.645777763190196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(7H-purin-6-yl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.8022509588751967

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.784912939167882

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7660361616182723

> <JCHEM_PKA_STRONGEST_BASIC>
2.079911078695008

> <JCHEM_POLAR_SURFACE_AREA>
120.86000000000001

> <JCHEM_REFRACTIVITY>
59.275400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(7H-purin-6-yl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096035

> <GENERIC_NAME>
6-Succinoaminopurine

$$$$