Mrv1652310201622552D          

 30 33  0  0  0  0            999 V2000
    9.5182    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977    0.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3622   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484    1.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.9279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.1179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11867

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)CCN1N=C(NC2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)

> <INCHI_KEY>
IURMHZBQEYNQOH-UHFFFAOYSA-N

> <FORMULA>
C19H18F2N6O3

> <MOLECULAR_WEIGHT>
416.389

> <EXACT_MASS>
416.14084479

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15104608110769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)amino]-5-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}-N,N-dimethylpropanamide

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.0117792916666675

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.40371180009067

> <JCHEM_PKA_STRONGEST_BASIC>
3.836927249644717

> <JCHEM_POLAR_SURFACE_AREA>
94.4

> <JCHEM_REFRACTIVITY>
121.74879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(pyridin-4-yl)-1,2,4-triazol-1-yl}-N,N-dimethylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11867

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JNJ-39393406

$$$$