17754438
  -OEChem-10051722543D

 44 48  0     0  0  0  0  0  0999 V2000
    2.4850    3.9815    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -2.5505    0.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    1.6410    0.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -1.2135    0.4128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -3.7271    0.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717    1.1320   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -3.4517   -1.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -4.2317   -0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    1.8650   -0.8433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -1.7493    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -0.7901    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -2.2730    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -0.2397   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.4916    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -1.3227   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    1.3990    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -3.3548   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -1.1699    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    0.8579    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    1.0204   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    2.9066    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.2675    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -0.0168   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -2.3946   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    2.6952   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    4.0875    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    3.5678   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    3.1074   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -1.2307    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -2.4481    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.7929    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563   -2.1659    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.1491    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    2.8677    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109    2.9961    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598   -0.5893   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -0.6340   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -2.4588   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    3.0320   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    5.0262    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    4.1125   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    4.5735   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705    3.7449   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    4.7525   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 44  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
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  5  8  2  0  0  0  0
  6 23  2  0  0  0  0
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 28 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$