Mrv1652310211605152D          

 36 41  0  0  1  0            999 V2000
    3.4566    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    3.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    4.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    4.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8191    4.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13109

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=CC=NC=C1)NC1=CC=C(C=C1)C1=NC(=NC(=N1)N1[C@H]2CC[C@@H]1COC2)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)/t20-,21+

> <INCHI_KEY>
WXUUCRLKXQMWRY-OYRHEFFESA-N

> <FORMULA>
C25H28N8O3

> <MOLECULAR_WEIGHT>
488.552

> <EXACT_MASS>
488.228436794

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.06102193303447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[4-(morpholin-4-yl)-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl}-1-(pyridin-4-yl)urea

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
3.8302689016666656

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.778813050787331

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.145828974437633

> <JCHEM_PKA_STRONGEST_BASIC>
5.688351220820418

> <JCHEM_POLAR_SURFACE_AREA>
117.63000000000001

> <JCHEM_REFRACTIVITY>
149.55019999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[4-(morpholin-4-yl)-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl}-1-(pyridin-4-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13109

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PKI-179

$$$$