Mrv1652301121721422D          

 29 30  0  0  0  0            999 V2000
   -0.2775   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -2.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -0.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2  23  -1  29   1
M  END
> <DATABASE_ID>
DBSALT002103

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCC1=C(C(=O)C(N)=O)C2=C(OCC([O-])=O)C=CC=C2N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O5.Na/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13;/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25);/q;+1/p-1

> <INCHI_KEY>
XZZUHXILQXLTGV-UHFFFAOYSA-M

> <FORMULA>
C21H19N2NaO5

> <MOLECULAR_WEIGHT>
402.382

> <EXACT_MASS>
402.119166

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.330451210510944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-{[1-benzyl-3-(carbamoylcarbonyl)-2-ethyl-1H-indol-4-yl]oxy}acetate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.7728518026666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.943121701457802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.634934187432697

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711374285195894

> <JCHEM_POLAR_SURFACE_AREA>
114.45

> <JCHEM_REFRACTIVITY>
113.7323

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium {[1-benzyl-3-(carbamoylcarbonyl)-2-ethylindol-4-yl]oxy}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002103

> <NAME>
Varespladib Sodium

> <DRUG_DRUGBANK_ID>
DB11909

> <DRUG_NAME>
Varespladib

> <CAS_NUMBER>
172733-42-5

> <UNII>
F6M52CDT0W

$$$$