Mrv0541 09041214552D          

 21 19  0  0  0  0            999 V2000
    0.0376    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -0.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.0868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    0.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -0.8013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7685    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1330   -0.2357    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.1788    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  4  18  -1  19  -1  20   1  21   1
M  END
> <DATABASE_ID>
DBSALT000090

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CC(C)C1=CC=CC(C(C)C)=C1OCOP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21O5P.2Na/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16;;/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16);;/q;2*+1/p-2

> <INCHI_KEY>
LWYLQNWMSGFCOZ-UHFFFAOYSA-L

> <FORMULA>
C13H19Na2O5P

> <MOLECULAR_WEIGHT>
332.2403

> <EXACT_MASS>
332.07654958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.86468225887503

> <JCHEM_AVERAGE_POLARIZABILITY>
28.520012556079983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium [2,6-bis(propan-2-yl)phenoxy]methyl phosphate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.602025750666667

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.495518029066194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4372194016772404

> <JCHEM_PKA_STRONGEST_BASIC>
-4.973727492789276

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
70.63409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000090

> <NAME>
Fospropofol disodium

> <DRUG_DRUGBANK_ID>
DB06716

> <DRUG_NAME>
Fospropofol

> <CAS_NUMBER>
258516-87-9

> <UNII>
30868AY0IF

$$$$