Mrv1909 12152018032D          

 35 39  0  0  0  0            999 V2000
   -7.9583    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472    1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -2.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443    0.5571    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  2  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  2  0  0  0  0
  3 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16056

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(COC2=CC=C(CN3C(N)=NC4=C3N=CC(=C4)C3=CN(C)N=C3)C=C2OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N6O3/c1-31-15-20(13-29-31)19-11-22-25(28-12-19)32(26(27)30-22)14-18-6-9-23(24(10-18)34-3)35-16-17-4-7-21(33-2)8-5-17/h4-13,15H,14,16H2,1-3H3,(H2,27,30)

> <INCHI_KEY>
HVRWZFQFSQUILC-UHFFFAOYSA-N

> <FORMULA>
C26H26N6O3

> <MOLECULAR_WEIGHT>
470.533

> <EXACT_MASS>
470.206638721

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00129599791419438

> <JCHEM_AVERAGE_POLARIZABILITY>
51.500396453420365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl}methyl)-6-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-2-amine

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.5393116010000014

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.113610168066912

> <JCHEM_POLAR_SURFACE_AREA>
102.24000000000001

> <JCHEM_REFRACTIVITY>
144.48899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16056

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GZ-389988

$$$$