Mrv1909 12011922152D          

 29 33  0  0  0  0            999 V2000
    0.8761   -3.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -3.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -2.3642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -1.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    0.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    4.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -2.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 19  1  0  0  0  0
  6 22  2  0  0  0  0
  7 29  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 27  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 27 28  2  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>
AWMNWCNUTIFHRJ-JLPGSUDCSA-N

> <FORMULA>
C22H19N7

> <MOLECULAR_WEIGHT>
381.4332

> <EXACT_MASS>
381.170193643

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.81488809955626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.37194233077424

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.588288673812237

> <JCHEM_PKA_STRONGEST_BASIC>
3.4253406186235713

> <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>
(2S)-N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10a,11-tetrahydroxy-10,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07853

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]iminocyclohexa-2,5-dien-1-yl]acetonitrile

$$$$