Mrv1572004191603392D          

 18 18  0  0  0  0            999 V2000
    0.4323    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    0.8920    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.0353    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
M  CHG  2  15  -1  18   1
M  END
> <DATABASE_ID>
CHEM012860

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CCC1(C(O)=NC(=O)N=C1[O-])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1

> <INCHI_KEY>
WRLGYAWRGXKSKG-UHFFFAOYSA-M

> <FORMULA>
C12H11N2NaO3

> <MOLECULAR_WEIGHT>
254.221

> <EXACT_MASS>
254.0667365

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.14802427546411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-ethyl-6-hydroxy-2-oxo-5-phenyl-2,5-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.141331736666666

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.6982293145962615

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9703198086629774

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527738273875007

> <JCHEM_POLAR_SURFACE_AREA>
85.08000000000001

> <JCHEM_REFRACTIVITY>
70.94

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-ethyl-6-hydroxy-2-oxo-5-phenylpyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenobarbital sodium

> <CAS>
57-30-7

$$$$