Mrv1652305221920192D          

 22 22  0  0  0  0            999 V2000
    0.7145    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -1.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012327

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC(O)=NC(O)=N1.OC(=O)C1=CC(O)=NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H4N2O4/c2*8-3-1-2(4(9)10)6-5(11)7-3/h2*1H,(H,9,10)(H2,6,7,8,11)

> <INCHI_KEY>
HTXAWQWIIRILGC-UHFFFAOYSA-N

> <FORMULA>
C10H8N4O8

> <MOLECULAR_WEIGHT>
312.1925

> <EXACT_MASS>
312.034213252

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
12.69861445047529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2,6-dihydroxypyrimidine-4-carboxylic acid)

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.7592815983333334

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.148111394036338

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.33664430133288903

> <JCHEM_PKA_STRONGEST_BASIC>
3.6984137261872956

> <JCHEM_POLAR_SURFACE_AREA>
103.54

> <JCHEM_REFRACTIVITY>
33.827799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(vitamin B13)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012327

> <GENERIC_NAME>
Orotic acid

$$$$