Mrv1909 03022014532D          

 29 31  0  0  0  0            999 V2000
   -1.4269    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    2.6849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -0.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -2.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.2012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.2074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -2.6849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  1  8  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2  3  2  0  0  0  0
 15 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  1  5  1  0  0  0  0
 18 20  2  0  0  0  0
  9 10  2  0  0  0  0
  4 21  1  0  0  0  0
 16 22  1  0  0  0  0
  9 11  1  0  0  0  0
 22 23  2  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
  8 12  1  0  0  0  0
 24 25  2  0  0  0  0
 12 13  2  0  0  0  0
 25 26  1  0  0  0  0
  6  2  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  3  4  1  0  0  0  0
 27 28  1  0  0  0  0
  5  7  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05470

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N(C1=CC=C(C(N)=O)C(=N1)C1=CC=C(F)C=C1F)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)

> <INCHI_KEY>
FYSRKRZDBHOFAY-UHFFFAOYSA-N

> <FORMULA>
C19H12F4N4O2

> <MOLECULAR_WEIGHT>
404.325

> <EXACT_MASS>
404.089638294

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.84505433561916e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
34.857105426947314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-difluorophenyl)-6-[1-(2,6-difluorophenyl)carbamoylamino]pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.2307439973333327

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.901656172397688

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.950962841130353

> <JCHEM_PKA_STRONGEST_BASIC>
0.04244665093473444

> <JCHEM_POLAR_SURFACE_AREA>
102.31

> <JCHEM_REFRACTIVITY>
95.356

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bS,10R,11aS)-10-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05470

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VX-702

$$$$