Mrv1909 11202019132D          

 20 20  0  0  0  0            999 V2000
   -1.1241   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -1.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -1.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.3916    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7851    0.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985   -0.4571    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
  9 12  2  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  2  18  -1  20   1
M  END
> <DATABASE_ID>
DBSALT003058

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h1-8H,9,16H2,(H,17,18);/q;+1/p-1

> <INCHI_KEY>
MJAQSCHBMPGJES-UHFFFAOYSA-M

> <FORMULA>
C15H12NNaO3

> <MOLECULAR_WEIGHT>
277.255

> <EXACT_MASS>
277.07148753

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991325509028389

> <JCHEM_AVERAGE_POLARIZABILITY>
25.833659956454987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(2-amino-3-benzoylphenyl)acetate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.891421188666666

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.406443081139727

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9483095579804455

> <JCHEM_PKA_STRONGEST_BASIC>
1.767850698059903

> <JCHEM_POLAR_SURFACE_AREA>
83.22

> <JCHEM_REFRACTIVITY>
83.47860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amfenac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003058

> <NAME>
Amfenac sodium anhydrous

> <DRUG_DRUGBANK_ID>
DB15911

> <DRUG_NAME>
Amfenac

> <CAS_NUMBER>
61941-56-8

> <UNII>
C20288EWAG

$$$$