P45
  Mrv0541 02241214022D          

 27 30  0  0  0  0            999 V2000
   -2.2011   -0.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    0.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    1.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    0.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    1.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    2.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    2.5037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08354

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(CNC2=NC3=C(C=NN3C(NC3=CC=CC=C3)=N2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)

> <INCHI_KEY>
QCVULERVJOYHCP-UHFFFAOYSA-N

> <FORMULA>
C19H14ClN7

> <MOLECULAR_WEIGHT>
375.814

> <EXACT_MASS>
375.09992119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.431287986939584e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
37.942934659787014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.426806891

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.444547851631963

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.436315406107068

> <JCHEM_PKA_STRONGEST_BASIC>
0.28131270831474947

> <JCHEM_POLAR_SURFACE_AREA>
90.93

> <JCHEM_REFRACTIVITY>
116.186

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08354

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

$$$$