Mrv1909 05201914572D          

 34 39  0  0  1  0            999 V2000
   -1.7224    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4997    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -3.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  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  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  2  0  0  0  0
 11 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15190

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1C[C@@H]2C[C@H]1CN2C1=CC=C(NC2=NC=C(N3N=CN=C23)C2=COC(=C2)C(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N8O2/c1-14(2)30-10-19-8-18(30)11-31(19)17-5-3-16(4-6-17)29-23-24-27-13-28-32(24)20(9-26-23)15-7-21(22(25)33)34-12-15/h3-7,9,12-14,18-19H,8,10-11H2,1-2H3,(H2,25,33)(H,26,29)/t18-,19-/m0/s1

> <INCHI_KEY>
YBFGSJUVEOYPIS-OALUTQOASA-N

> <FORMULA>
C24H26N8O2

> <MOLECULAR_WEIGHT>
458.526

> <EXACT_MASS>
458.217872109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.38968451048349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[8-({4-[(1S,4S)-5-(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl}amino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.19614677

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.16613051811784

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.597537210148934

> <JCHEM_PKA_STRONGEST_BASIC>
8.846860099177764

> <JCHEM_POLAR_SURFACE_AREA>
117.82

> <JCHEM_REFRACTIVITY>
139.7604

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15190

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GLPG-0259

$$$$