CC3
  Mrv0541 02241213302D          

 30 33  0  0  0  0            999 V2000
    5.2519   -2.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -4.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -4.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -4.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.8351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -0.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -1.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -0.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    2.5274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    2.8293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    1.4004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  9 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  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07545

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC=CC(NC2=NC(NC3=CC(NC(=O)C4CC4)=CC=C3)=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)

> <INCHI_KEY>
RDTDWGQDFJPTPD-UHFFFAOYSA-N

> <FORMULA>
C21H18F3N5O

> <MOLECULAR_WEIGHT>
413.3957

> <EXACT_MASS>
413.146344838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.030707857395060687

> <JCHEM_AVERAGE_POLARIZABILITY>
40.090183418092266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
5.098185630333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.399634195952551

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.091278231375217

> <JCHEM_PKA_STRONGEST_BASIC>
4.501770312132172

> <JCHEM_POLAR_SURFACE_AREA>
78.94

> <JCHEM_REFRACTIVITY>
108.19010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07545

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE

$$$$