Mrv1909 05082118502D          

 18 18  0  0  0  0            999 V2000
   -0.9178   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    1.4438    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    0.4911    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
  9 15  1  0  0  0  0
  7 13  2  0  0  0  0
 13  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2  14  -1  18   1
M  END
> <DATABASE_ID>
DBSALT001491

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCC1(C(=O)NC([O-])=NC1=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>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02028291001122884

> <JCHEM_AVERAGE_POLARIZABILITY>
22.204743652279095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.7738309323333328

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.58364217972846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5830016505567086

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3735468338054457

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
70.6183

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenobarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001491

> <NAME>
Phenobarbital sodium

> <DRUG_DRUGBANK_ID>
DB01174

> <DRUG_NAME>
Phenobarbital

> <CAS_NUMBER>
57-30-7

> <UNII>
SW9M9BB5K3

$$$$