1656
  Mrv0541 02231215372D          

 26 28  0  0  0  0            999 V2000
    7.4765    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -2.4751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -3.7126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    3.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01656

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)

> <INCHI_KEY>
MNDBXUUTURYVHR-UHFFFAOYSA-N

> <FORMULA>
C17H14Cl2F2N2O3

> <MOLECULAR_WEIGHT>
403.207

> <EXACT_MASS>
402.034954148

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4599311439671083e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
35.90079931639443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.447540533

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.301101039762782

> <JCHEM_PKA_STRONGEST_BASIC>
2.3996714407282904

> <JCHEM_POLAR_SURFACE_AREA>
60.45

> <JCHEM_REFRACTIVITY>
93.92149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01656

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02802

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Roflumilast

> <SYNONYMS>
Roflumilast; Roflumilastum

> <PRODUCTS>
Daliresp; Daxas; Libertek; Roflumilast; Zoryve

$$$$