IHH
  Mrv0541 02241213462D          

 29 33  0  0  0  0            999 V2000
   -2.0939    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -1.9229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -0.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    0.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07966

> <DATABASE_NAME>
drugbank

> <SMILES>
N#CCC1=CC=C(NC2=NC3=CC=CC=C3C(NC3=NNC(=C3)C3CC3)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)

> <INCHI_KEY>
NVMCVWOODOWOLT-UHFFFAOYSA-N

> <FORMULA>
C22H19N7

> <MOLECULAR_WEIGHT>
381.4332

> <EXACT_MASS>
381.170193643

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00015919871482421365

> <JCHEM_AVERAGE_POLARIZABILITY>
42.31807538072837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.795826960666667

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.731024840216158

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.749487040871223

> <JCHEM_PKA_STRONGEST_BASIC>
3.1996133304893384

> <JCHEM_POLAR_SURFACE_AREA>
102.31

> <JCHEM_REFRACTIVITY>
112.66330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07966

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

$$$$