Mrv0541 02231218082D          

 15  9  0  0  0  0            999 V2000
    0.7145    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.1251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.1251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5080    4.5376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4751    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  4   5  -1   6  -1   7  -1   8  -1
M  END
> <DATABASE_ID>
DB05389

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O=O.[O-][Cl]=O.[O-][Cl]=O.[O-][Cl]=O.[O-][Cl]=O

> <INCHI_IDENTIFIER>
InChI=1S/4ClHO2.O2.H2O/c4*2-1-3;1-2;/h4*(H,2,3);;1H2/p-4

> <INCHI_KEY>
VOWOEBADKMXUBU-UHFFFAOYSA-J

> <FORMULA>
Cl4H2O11

> <MOLECULAR_WEIGHT>
319.821

> <EXACT_MASS>
317.835121734

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999999973107

> <JCHEM_AVERAGE_POLARIZABILITY>
3.9128240052884733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dioxygen hydrate tetrachlorite

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
0.17957803266666666

> <ALOGPS_LOGS>
0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.570353886854154

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
9.0221

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05389

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tetrachlorodecaoxide

> <SYNONYMS>
TCDO; Tetrachlorodecaoxygen

$$$$