118009787
  -OEChem-12152013033D

 61 65  0     0  0  0  0  0  0999 V2000
    3.9774    0.9143   -0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -0.7778   -1.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127   -3.1295    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    2.3208    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    1.7803    2.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    0.8670   -1.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243    3.4352    2.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8692   -2.6166    0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3719   -3.2562   -0.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    2.9694   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    1.3727   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    1.0494    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    2.4190   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    2.5317    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687    0.0843    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -0.4786   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    1.0603   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    3.2682   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -0.0606   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714   -1.4736   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    0.5509   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    1.4002   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    2.7589   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1274   -1.5418    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738   -2.5534   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    1.0702    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -0.0450    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0836   -3.0917    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309   -1.3280    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0906    0.2013    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -1.5764   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608   -2.3645    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -0.8350    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -2.1180    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8712   -2.8076    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1214   -0.2016    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    0.4452   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    4.3291   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -0.4737   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    3.4343   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    3.6094    3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    3.9811    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4190   -0.9340    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -2.8654   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    1.0506    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    2.0437    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8849   -3.0540    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9191   -4.1182    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2853   -1.5311    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    1.1959   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -2.6044   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16056

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HVRWZFQFSQUILC-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$