Mrv2104 03092315332D          

 14 14  0  0  0  0            999 V2000
   -0.2455    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    1.0152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    1.0152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -0.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -0.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -1.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -1.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4 10  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 13  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  11
M  SBL   1  1  12
M  SMT   1 Me
M  SAP   1  1  11   6  1
M  SAL   2  1  12
M  SBL   2  1  13
M  SMT   2 Me
M  SAP   2  1  12   2  1
M  SAL   3  2  13  14
M  SBL   3  1  11
M  SMT   3 CHO
M  SAP   3  1  13  10  1
M  END
> <DATABASE_ID>
PHUB002541

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C(=O)N(C)C(=O)C(NC=O)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12)

> <INCHI_KEY>
ZNDGAXCBZGSJGU-UHFFFAOYSA-N

> <FORMULA>
C7H10N4O3

> <MOLECULAR_WEIGHT>
198.182

> <EXACT_MASS>
198.075290198

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011192150603341537

> <JCHEM_AVERAGE_POLARIZABILITY>
18.351810478032647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamide

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.0229955763333334

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.778780560801156

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.561728624444427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9510378438645817

> <JCHEM_POLAR_SURFACE_AREA>
95.74000000000001

> <JCHEM_REFRACTIVITY>
57.2769

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)formamide

> <JCHEM_VEBER_RULE>
0

$$$$