Mrv1652308261619472D          

 26 22  0  0  0  0            999 V2000
   -1.7641    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -1.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    1.4109    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1931    2.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    2.6484    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2649    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    1.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220    1.8234    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.6220    1.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 13 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  CHG  3   9  -1  11  -1  23   2
M  END
> <DATABASE_ID>
DBSALT001940

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[Ca++].NC1=CC(O)=C(C=C1)C(O)=O.NC1=CC([O-])=C(C=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C7H7NO3.Ca.3H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-3,9H,8H2,(H,10,11);;3*1H2/q;;+2;;;/p-2

> <INCHI_KEY>
IPLQYSPEGHNJCQ-UHFFFAOYSA-L

> <FORMULA>
C14H18CaN2O9

> <MOLECULAR_WEIGHT>
398.381

> <EXACT_MASS>
398.0638211

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
13.486090346457669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium 4-amino-2-hydroxybenzoic acid 4-amino-2-oxidobenzoate trihydrate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.82507511626819

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.223689649295505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.675350131493757

> <JCHEM_PKA_STRONGEST_BASIC>
2.1883174763812283

> <JCHEM_POLAR_SURFACE_AREA>
89.21000000000001

> <JCHEM_REFRACTIVITY>
61.3829

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium aminosalicylic acid 4-amino-2-oxidobenzoate trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001940

> <NAME>
Calcium aminosalicylate trihydrate

> <DRUG_DRUGBANK_ID>
DB00233

> <DRUG_NAME>
Aminosalicylic acid

> <CAS_NUMBER>
6059-16-1

> <UNII>
9VF16M7FWU

$$$$