Mrv1652306131721592D          

 32 35  0  0  0  0            999 V2000
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    2.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441    2.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652    2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326    2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001    3.2040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477    3.3865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176    2.0517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05936

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1C(=O)N(CC)C2=C(NC(=N2)C2=CN(CC3=CC=CC(=C3)C(F)(F)F)N=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)

> <INCHI_KEY>
KOYXXLLNCXWUNF-UHFFFAOYSA-N

> <FORMULA>
C21H21F3N6O2

> <MOLECULAR_WEIGHT>
446.434

> <EXACT_MASS>
446.167808429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10330678536324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-1-propyl-8-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.5217685530000002

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.645876240524555

> <JCHEM_PKA_STRONGEST_BASIC>
1.6870144866107224

> <JCHEM_POLAR_SURFACE_AREA>
87.12

> <JCHEM_REFRACTIVITY>
133.54700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-1-propyl-8-(1-{[3-(trifluoromethyl)phenyl]methyl}pyrazol-4-yl)-7H-purine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05936

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CVT-6883

$$$$