Mrv0541 02241217172D          

 18 12  0  0  0  0            999 V2000
   -0.8658   -2.8870    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    2.2270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    3.0520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1133    2.2270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5366    2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    2.2270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    2.2270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    3.0520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3608    3.0520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0108    1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    2.2270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7841   -3.0520    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.7633   -2.9695    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.1033   -2.8870    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.8358   -2.7220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  8   1   1   4  -1   5  -1  11  -1  12  -1  14  -1  15   1  16   1
M  CHG  2  17   1  18   1
M  END
> <DATABASE_ID>
DB11493

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/5Na.H5O10P3/c;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+1;/p-5

> <INCHI_KEY>
HWGNBUXHKFFFIH-UHFFFAOYSA-I

> <FORMULA>
Na5O10P3

> <MOLECULAR_WEIGHT>
367.8641

> <EXACT_MASS>
367.819279131

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.032419844666586

> <JCHEM_AVERAGE_POLARIZABILITY>
13.203115873010127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentasodium bis(phosphonatooxy)phosphinate

> <JCHEM_LOGP>
-1.8637007806666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.4501601277213583

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8897367049259064

> <JCHEM_POLAR_SURFACE_AREA>
184.97

> <JCHEM_REFRACTIVITY>
30.789200000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11493

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Sodium tripolyphosphate

> <SYNONYMS>
Pentasodium triphosphate; Pentasodium tripolyphosphate; Sodium tripolyphosphate anhydrous

$$$$