
 CHEMBL3901510

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.1659    1.2157   -0.7219 C   0  0  0  0  0
    1.3986    0.3279   -0.5225 C   0  0  0  0  0
    1.3279   -0.9644   -1.3670 C   0  0  0  0  0
    1.4243   -0.6754   -3.1676 S   0  0  0  0  0
    2.9576    0.3628   -3.2048 C   0  0  0  0  0
    2.9120    1.4756   -2.1499 C   0  0  0  0  0
    2.6656    1.0465   -0.7687 N   0  0  0  0  0
    3.7818    0.8977    0.0636 C   0  0  0  0  0
    4.9378    0.8451   -0.3541 O   0  0  0  0  0
    3.6048    1.1875    1.5075 C   0  0  0  0  0
    3.8736    2.5317    1.8394 C   0  0  0  0  0
    3.7743    2.9840    3.1543 C   0  0  0  0  0
    3.3862    2.1027    4.1554 C   0  0  0  0  0
    3.1233    0.7665    3.8443 C   0  0  0  0  0
    3.2604    0.2870    2.5236 C   0  0  0  0  0
    3.0638   -1.0961    2.2964 N   0  0  0  0  0
    2.4946   -1.8979    3.2463 N   0  0  0  0  0
    2.4716   -3.0871    2.6441 C   0  0  0  0  0
    3.0296   -2.9803    1.3718 C   0  0  0  0  0
    3.3808   -1.7161    1.1337 N   0  0  0  0  0
    4.2412   -0.4834   -3.1229 C   0  0  0  0  0
    4.4196   -1.2788   -4.3078 O   0  0  0  0  0
    4.8533   -0.5620   -5.4067 C   0  0  0  0  0
    4.7026   -1.1757   -6.6396 C   0  0  0  0  0
    5.1083   -0.4831   -7.7764 C   0  0  0  0  0
    5.6651    0.7836   -7.6383 C   0  0  0  0  0
    5.7856    1.3101   -6.3623 C   0  0  0  0  0
    5.3829    0.6701   -5.2433 N   0  0  0  0  0
    0.2290    2.1067   -0.0889 H   0  0  0  0  0
   -0.7438    0.6695   -0.4469 H   0  0  0  0  0
    0.0461    1.5538   -1.7553 H   0  0  0  0  0
    1.3715    0.0219    0.5249 H   0  0  0  0  0
    0.3974   -1.5030   -1.1577 H   0  0  0  0  0
    2.1487   -1.6399   -1.1187 H   0  0  0  0  0
    2.9207    0.8515   -4.1841 H   0  0  0  0  0
    3.8423    2.0554   -2.1874 H   0  0  0  0  0
    2.1198    2.1890   -2.4081 H   0  0  0  0  0
    4.1863    3.2275    1.0612 H   0  0  0  0  0
    4.0066    4.0189    3.3938 H   0  0  0  0  0
    3.3081    2.4470    5.1842 H   0  0  0  0  0
    2.8463    0.0965    4.6577 H   0  0  0  0  0
    2.0592   -3.9468    3.1538 H   0  0  0  0  0
    3.1789   -3.7355    0.6140 H   0  0  0  0  0
    4.1930   -1.1821   -2.2802 H   0  0  0  0  0
    5.1296    0.1337   -2.9390 H   0  0  0  0  0
    4.2624   -2.1634   -6.7104 H   0  0  0  0  0
    4.9909   -0.9286   -8.7597 H   0  0  0  0  0
    5.9978    1.3470   -8.5029 H   0  0  0  0  0
    6.2221    2.2920   -6.2017 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3901510

>  <PubChem CID>
134134417

>  <Formula>
C20H21N5O2S

>  <Molecular Weight>
395.481000

>  <IUPAC Name>
[(2S,5S)-5-methyl-2-(pyridin-2-yloxymethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CSC(CN1C(=O)C2=CC=CC=C2N3N=CC=N3)COC4=CC=CC=N4

>  <Isomeric SMILES>
C[C@H]1CS[C@@H](CN1C(=O)C2=CC=CC=C2N3N=CC=N3)COC4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C20H21N5O2S/c1-15-14-28-16(13-27-19-8-4-5-9-21-19)12-24(15)20(26)17-6-2-3-7-18(17)25-22-10-11-23-25/h2-11,15-16H,12-14H2,1H3/t15-,16-/m0/s1

>  <InChI Key>
AIVALBMEWJKNRY-HOTGVXAUSA-N

