Mrv1572010271523082D          

 31 31  0  0  0  0            999 V2000
    3.5827   -1.4579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -1.5031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510   -1.0963    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.6510   -1.0736    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8819   -1.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142   -1.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -1.0849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2494   -1.0849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9668   -2.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -0.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -2.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -0.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 28  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  4   3   1   4   1   7  -1   8  -1
M  END
> <DATABASE_ID>
DBSALT001831

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[O-]S(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS([O-])(=O)=O)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2

> <INCHI_KEY>
GOZDTZWAMGHLDY-UHFFFAOYSA-L

> <FORMULA>
C18H13NNa2O8S2

> <MOLECULAR_WEIGHT>
481.4

> <EXACT_MASS>
480.98779729

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.759544518262935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 4-[(pyridin-2-yl)[4-(sulfonatooxy)phenyl]methyl]phenyl sulfate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-1.515115242901933

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.851236177654985

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.489460219152467

> <JCHEM_PKA_STRONGEST_BASIC>
4.0801628845277

> <JCHEM_POLAR_SURFACE_AREA>
145.75

> <JCHEM_REFRACTIVITY>
99.58600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 4-{pyridin-2-yl[4-(sulfonatooxy)phenyl]methyl}phenyl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001831

> <NAME>
Sodium picosulphate anhydrous

> <DRUG_DRUGBANK_ID>
DB09268

> <DRUG_NAME>
Picosulfuric acid

> <CAS_NUMBER>
10040-45-6

> <UNII>
VW106606Y8

$$$$