Mrv0541 06151310142D          

 27 29  0  0  0  0            999 V2000
    1.0164    8.1395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3020    7.7270    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3020    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.6645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    8.1395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    8.1395    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 12 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
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 27  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DBMET00997

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+]1=CC(Cl)=C(NC(=O)C2=CC(OCC3CC3)=C(OC(F)F)C=C2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14Cl2F2N2O4/c18-11-6-23(25)7-12(19)15(11)22-16(24)10-3-4-13(27-17(20)21)14(5-10)26-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,24)

> <INCHI_KEY>
PCGSQNPMMSALEJ-UHFFFAOYSA-N

> <FORMULA>
C17H14Cl2F2N2O4

> <MOLECULAR_WEIGHT>
419.207

> <EXACT_MASS>
418.02986877

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.702920313823469e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
36.207872376667794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
2.4332298533333336

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.113338061169395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9644223545070796

> <JCHEM_POLAR_SURFACE_AREA>
74.5

> <JCHEM_REFRACTIVITY>
97.23380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00997

> <NAME>
Roflumilast N-oxide

> <UNII>
F08MQ6CZCS

$$$$