Mrv1652301121721442D          

 34 36  0  0  0  0            999 V2000
    3.6956   -0.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -0.2178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -0.3894    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.5296    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    1.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    2.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    1.9645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    3.3622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   -0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -1.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -3.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -2.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -2.1301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -1.2470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    0.0000    0.0000 Na  0  3  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  1  0  0  0  0
  7  8  2  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
  6 11  2  0  0  0  0
 10 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
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  CHG  2   5  -1  34   1
M  END
> <DATABASE_ID>
DBSALT002184

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CS(=O)(=O)[N-]C1=CC2=C(OC3=C2C(=CC=C3OC(F)F)C(=O)NC2=C(Cl)C=NC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H12Cl2F2N3O5S.Na/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22;/h2-8,20H,1H3,(H,25,26,28);/q-1;+1

> <INCHI_KEY>
QGLDQTFMBKMDCG-UHFFFAOYSA-N

> <FORMULA>
C20H12Cl2F2N3NaO5S

> <MOLECULAR_WEIGHT>
538.28

> <EXACT_MASS>
536.9740477

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
45.10326747419203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 13-[(3,5-dichloropyridin-4-yl)carbamoyl]-10-(difluoromethoxy)-N-methanesulfonyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-aminide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.375774988666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.102654766031044

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.306113666944954

> <JCHEM_PKA_STRONGEST_BASIC>
2.3981864373404798

> <JCHEM_POLAR_SURFACE_AREA>
107.73

> <JCHEM_REFRACTIVITY>
116.56829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 13-[(3,5-dichloropyridin-4-yl)carbamoyl]-10-(difluoromethoxy)-N-methanesulfonyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-aminide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002184

> <NAME>
Oglemilast Sodium

> <DRUG_DRUGBANK_ID>
DB12375

> <DRUG_NAME>
Oglemilast

> <UNII>
0J3S7PC0H3

$$$$