Mrv1652310211602422D          

 28 32  0  0  0  0            999 V2000
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   -5.2265   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -1.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2884   -1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -0.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -0.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -0.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -1.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -3.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    1.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12848

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN1C=C(C=N1)C1=CN=C2N=NN(CC3=CC4=CC=CN=C4C=C3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2

> <INCHI_KEY>
PDMUGYOXRHVNMO-UHFFFAOYSA-N

> <FORMULA>
C19H16N8O

> <MOLECULAR_WEIGHT>
372.392

> <EXACT_MASS>
372.144707167

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43897786984067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{1-[(quinolin-6-yl)methyl]-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl}-1H-pyrazol-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.3350414996666664

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.394873299303818

> <JCHEM_PKA_STRONGEST_BASIC>
4.496228751135179

> <JCHEM_POLAR_SURFACE_AREA>
107.43

> <JCHEM_REFRACTIVITY>
124.97949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[3-(quinolin-6-ylmethyl)-[1,2,3]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl}ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12848

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-04217903

$$$$