Mrv0541 08221314092D          

 45 42  0  0  0  0            999 V2000
    1.3218    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -3.5681    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    1.3819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    3.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    2.2069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156    2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -3.5681    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    1.3819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156    3.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300    2.2069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1577    0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9693    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.2181    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2393   -5.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -5.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 29 24  2  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 30 28  1  0  0  0  0
 31 26  2  0  0  0  0
 31 27  1  0  0  0  0
 32 23  2  0  0  0  0
 33 28  1  0  0  0  0
 34 30  2  0  0  0  0
 34 32  1  0  0  0  0
 35 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 33  2  0  0  0  0
 39 33  1  0  0  0  0
 40 35  2  0  0  0  0
M  CHG  4  19  -1  39  -1  41   1  42   1
M  END
> <DATABASE_ID>
DBSALT000356

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[Na+].[Na+].NC1=C(CC([O-])=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1.NC1=C(CC([O-])=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2

> <INCHI_KEY>
PPOSVVJOVKVBPW-UHFFFAOYSA-L

> <FORMULA>
C30H28Br2N2Na2O9

> <MOLECULAR_WEIGHT>
766.339

> <EXACT_MASS>
763.995695148

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99937145484358

> <JCHEM_AVERAGE_POLARIZABILITY>
29.470861989945252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate) trihydrate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.660173814

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.40587910205938

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8071339684445986

> <JCHEM_PKA_STRONGEST_BASIC>
1.5886730056386378

> <JCHEM_POLAR_SURFACE_AREA>
83.22

> <JCHEM_REFRACTIVITY>
91.10140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000356

> <NAME>
Bromfenac sodium

> <DRUG_DRUGBANK_ID>
DB00963

> <DRUG_NAME>
Bromfenac

> <CAS_NUMBER>
120638-55-3

> <UNII>
8ECV571Y37

$$$$