SCX
  Mrv0541 02241214092D          

 28 31  0  0  0  0            999 V2000
   -1.7718    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    0.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    0.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -0.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -3.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -3.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -4.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.8165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    0.3415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 19 27  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 11  2  0  0  0  0
 23 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08538

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C2N=C(C=C(NCC3=CN=C(N)N=C3)N2N=C1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)

> <INCHI_KEY>
HQPVGVSQPQVZLD-UHFFFAOYSA-N

> <FORMULA>
C19H17F2N7

> <MOLECULAR_WEIGHT>
381.382

> <EXACT_MASS>
381.151349989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009094184218015018

> <JCHEM_AVERAGE_POLARIZABILITY>
38.32134413204908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.142334197

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.580350549621446

> <JCHEM_PKA_STRONGEST_BASIC>
3.2634424132208584

> <JCHEM_POLAR_SURFACE_AREA>
94.02

> <JCHEM_REFRACTIVITY>
113.9832

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08538

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine

$$$$