Mrv1652310211600072D          

 33 36  0  0  0  0            999 V2000
    5.8714   -0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -1.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    2.9379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -3.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -2.5545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -1.6713    0.0000 Cl  0  0  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
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 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  END
> <DATABASE_ID>
DB12375

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC1=CC2=C(OC3=C2C(=CC=C3OC(F)F)C(=O)NC2=C(Cl)C=NC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H13Cl2F2N3O5S/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/h2-8,20,27H,1H3,(H,25,26,28)

> <INCHI_KEY>
OKFDRAHPFKMAJH-UHFFFAOYSA-N

> <FORMULA>
C20H13Cl2F2N3O5S

> <MOLECULAR_WEIGHT>
516.3

> <EXACT_MASS>
514.9921034

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
45.897744530649916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3,5-dichloropyridin-4-yl)-6-(difluoromethoxy)-12-methanesulfonamido-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-3-carboxamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.375774988666666

> <ALOGPS_LOGS>
-4.33

> <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>
110.53000000000002

> <JCHEM_REFRACTIVITY>
117.36829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,5-dichloropyridin-4-yl)-6-(difluoromethoxy)-12-methanesulfonamido-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12375

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oglemilast

> <SYNONYMS>
Oglemilast

> <SALTS>
Oglemilast Sodium

$$$$