68289010
  -OEChem-10051722393D

 41 45  0     1  0  0  0  0  0999 V2000
    0.5425    2.4985    0.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -1.5869    0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    3.7733    0.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    0.7002    0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    4.0585   -0.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -2.5043   -1.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    2.7715   -1.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -2.8238    0.4616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -2.5354   -0.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    1.8681    1.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2726    0.7025    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    1.4865    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    1.9363    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -0.5692    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.9626   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -1.3735   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    2.9453   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -0.0288   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    0.5398   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -2.9357    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.7506   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    1.5318   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -3.4746   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -1.7885    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -1.2677   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -4.1359    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    2.6716    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    1.0287    3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    2.3861    3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.8066    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -0.8719    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    1.9876   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    0.1825   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -3.3795    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    1.3782   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -4.5145   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -1.8851    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -0.7858   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -4.3039    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -4.8734    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -4.1899    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  4 13  2  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  6 23  1  0  0  0  0
  7 17  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12048

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](N1N=NC2=NC=C(N=C12)C1=CN(C)N=C1)C1=CN2C=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1

> <INCHI_KEY>
XYDNMOZJKOGZLS-NSHDSACASA-N

> <FORMULA>
C17H15N9

> <MOLECULAR_WEIGHT>
345.37

> <EXACT_MASS>
345.145041519

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.7180735470523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-[(1S)-1-{imidazo[1,2-a]pyridin-6-yl}ethyl]-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl}-1-methyl-1H-pyrazole

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.0703674893333337

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.669984928191376

> <JCHEM_POLAR_SURFACE_AREA>
91.61000000000001

> <JCHEM_REFRACTIVITY>
119.06309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[(1S)-1-{imidazo[1,2-a]pyridin-6-yl}ethyl]-[1,2,3]triazolo[4,5-b]pyrazin-5-yl}-1-methylpyrazole

> <JCHEM_VEBER_RULE>
0

$$$$