Mrv0541 02241221132D          

 22 14  0  0  0  0            999 V2000
    0.9696    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.9741    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9696    2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    2.3866    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -1.7384    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -1.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -2.4529    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1738   -2.1509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -4.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -4.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -5.7529    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2411   -5.7529    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  6   7   1   9  -1  13  -1  14  -1  21   1  22   1
M  END
> <DATABASE_ID>
CHEM025380

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6NO6P.2Na.6H2O/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;;;;;;;;/h1-4H,(H2,10,11,12);;;6*1H2/q;2*+1;;;;;;/p-2

> <INCHI_KEY>
KAKKHKRHCKCAGH-UHFFFAOYSA-L

> <FORMULA>
C6H16NNa2O12P

> <MOLECULAR_WEIGHT>
371.144

> <EXACT_MASS>
371.020550843

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.075351934059256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium hexahydrate 4-nitrophenyl phosphate

> <JCHEM_LOGP>
0.9557995379999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.739134395077744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.777861941674412

> <JCHEM_POLAR_SURFACE_AREA>
118.24000000000001

> <JCHEM_REFRACTIVITY>
43.993100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium hexahydrate p-nitrophenyl phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphatase

$$$$