GVD
  Mrv0541 02241213412D          

 29 33  0  0  0  0            999 V2000
    4.1467    3.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    3.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    4.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531    4.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    3.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    1.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    0.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    0.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  3  0  0  0  0
 24 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07853

> <DATABASE_NAME>
drugbank

> <SMILES>
N#CCC1C=CC(C=C1)=NC1=NC2=CC=CC=C2C(NC2=NNC(=C2)C2CC2)=N1

> <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,(H2,25,26,27,28,29)/b24-16-

> <INCHI_KEY>
InChIKey=AWMNWCNUTIFHRJ-JLPGSUDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44977422209542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.170193643

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19N7

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.801852888333334

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
381.4332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.556955117068979

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.414514029472834

> <JCHEM_PKA_STRONGEST_BASIC>
3.560562872120834

> <JCHEM_POLAR_SURFACE_AREA>
102.64000000000001

> <JCHEM_REFRACTIVITY>
116.8061

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07853

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE

$$$$