Mrv1652310211601042D          

 32 37  0  0  0  0            999 V2000
    5.1807   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -0.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -1.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -1.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  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  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12591

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(=CC2=C3N(C)C=NC3=C(NC3=NN(C)C(C)=C3)N=C12)C(=O)N(C1CC1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)

> <INCHI_KEY>
JCINBYQJBYJGDM-UHFFFAOYSA-N

> <FORMULA>
C23H28N8O

> <MOLECULAR_WEIGHT>
432.532

> <EXACT_MASS>
432.238607554

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.816634108099976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dicyclopropyl-7-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaene-11-carboxamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.7176005446666656

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.001009599354827

> <JCHEM_PKA_STRONGEST_BASIC>
4.184900995215125

> <JCHEM_POLAR_SURFACE_AREA>
85.8

> <JCHEM_REFRACTIVITY>
134.73069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dicyclopropyl-7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaene-11-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12591

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-911543

$$$$