Mrv1572004031617382D          

 29 31  0  0  0  0            999 V2000
   -0.6591    3.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    3.1490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    2.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -3.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09268

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=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/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)

> <INCHI_KEY>
UJIDKYTZIQTXPM-UHFFFAOYSA-N

> <FORMULA>
C18H15NO8S2

> <MOLECULAR_WEIGHT>
437.44

> <EXACT_MASS>
437.023908795

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.30466410704243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-1.515115242901933

> <ALOGPS_LOGS>
-4.37

> <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>
140.08999999999997

> <JCHEM_REFRACTIVITY>
101.8294

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{pyridin-2-yl[4-(sulfooxy)phenyl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09268

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Picosulfuric acid

> <SYNONYMS>
Picosulfate; Picosulphate

> <PRODUCTS>
Citracleen; Clenpiq; Oral Purgative; Pico-salax; Picodan; Picoflo; Prepopik; Purg-odan; Sodium Picosulfate, Magnesium Oxide and Anhydrous Citric Acid

> <INTERNATIONAL_BRANDS>
Guttalax; Laxoberal; Laxoberon; Picolax; Picoprep

> <SALTS>
Sodium picosulfate monohydrate; Sodium picosulphate anhydrous

$$$$