11387409
  -OEChem-10051722453D

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   -4.8606   -0.9955   -0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7540    4.9106    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    3.1623   -1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    4.2776    0.9895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -2.2762   -0.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -3.3033   -0.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    0.1099    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.4746    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    0.1122   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    2.2107    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.1244    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    2.1659    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -1.0362   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    3.5619    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    3.5983    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -2.2965   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    4.2632    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -2.2505   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -1.2088    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -2.6231   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    5.6659   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235   -2.1203   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -2.0944   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4856    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -2.4644   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -3.7933    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3304   -3.1935   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    5.1425    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6798    6.5577   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 31  1  0  0  0  0
  3  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12375

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OKFDRAHPFKMAJH-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$