Mrv0541 08221314522D          

 20 21  0  0  0  0            999 V2000
    1.6269    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -0.7057    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9266   -2.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  CHG  2  18  -1  20   1
M  END
> <DATABASE_ID>
DBSALT000139

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].OC1=NC(C([O-])=N1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O2.Na/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H2,16,17,18,19);/q;+1/p-1

> <INCHI_KEY>
FJPYVLNWWICYDW-UHFFFAOYSA-M

> <FORMULA>
C15H11N2NaO2

> <MOLECULAR_WEIGHT>
274.2498

> <EXACT_MASS>
274.071822281

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9928258261718637

> <JCHEM_AVERAGE_POLARIZABILITY>
25.336055524060406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-hydroxy-4,4-diphenyl-4H-imidazol-5-olate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.401325312

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.36949636713316

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3243146862239277

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9548912449047977

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
81.77600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000139

> <NAME>
Phenytoin sodium

> <DRUG_DRUGBANK_ID>
DB00252

> <DRUG_NAME>
Phenytoin

> <CAS_NUMBER>
630-93-3

> <UNII>
4182431BJH

$$$$