Mrv2104 03072314022D          

 16 16  0  0  0  0            999 V2000
   -0.2678    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -0.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    1.1937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    1.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -0.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    2.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  9 10  2  0  0  0  0
  5 11  2  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002405

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)

> <INCHI_KEY>
RDZNZFGKEVDNPK-UHFFFAOYSA-N

> <FORMULA>
C8H10N4O4

> <MOLECULAR_WEIGHT>
226.192

> <EXACT_MASS>
226.070204818

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009365481547892055

> <JCHEM_AVERAGE_POLARIZABILITY>
20.46849803981673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-2.427825039

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.467633619190304

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.024399309758753

> <JCHEM_PKA_STRONGEST_BASIC>
-5.747201881980313

> <JCHEM_POLAR_SURFACE_AREA>
107.60999999999999

> <JCHEM_REFRACTIVITY>
61.824000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AFMU

> <JCHEM_VEBER_RULE>
0

$$$$