Mrv0541 08221314192D          

 27 27  0  0  0  0            999 V2000
    1.3887    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -0.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -1.5494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2643   -3.6380    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1119   -3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -2.9705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.2880    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
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 24 11  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
M  CHG  4  20  -1  21  -1  26   1  27   1
M  END
> <DATABASE_ID>
DBSALT000296

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].OP([O-])(=O)OCN1C([O-])=NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N2O6P.2Na/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);;/q;2*+1/p-2

> <INCHI_KEY>
GQPXYJNXTAFDLT-UHFFFAOYSA-L

> <FORMULA>
C16H13N2Na2O6P

> <MOLECULAR_WEIGHT>
406.2375

> <EXACT_MASS>
406.03066202

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8577752879865295

> <JCHEM_AVERAGE_POLARIZABILITY>
32.683754332975184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium 1-[(hydrogen phosphonatooxy)methyl]-5-oxo-4,4-diphenyl-4,5-dihydro-1H-imidazol-2-olate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.487633472333334

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7864215939240218

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4424718836827086

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6083335691344967

> <JCHEM_POLAR_SURFACE_AREA>
125.32000000000001

> <JCHEM_REFRACTIVITY>
97.00399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000296

> <NAME>
Fosphenytoin sodium

> <DRUG_DRUGBANK_ID>
DB01320

> <DRUG_NAME>
Fosphenytoin

> <CAS_NUMBER>
92134-98-0

> <UNII>
7VLR55452Z

$$$$