
  Mrv0541 02231218592D          

 17 18  0  0  0  0            999 V2000
   -0.6333    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -0.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    0.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000292

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)

> <INCHI_KEY>
WBJZXBUVECZHCE-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.2153

> <EXACT_MASS>
237.086189243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.9794131074159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.168246792333333

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.33677867973896

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.11894154240763

> <JCHEM_PKA_STRONGEST_BASIC>
4.6296501079445544

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
67.0166

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)propane-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$
