
 CHEMBL366375

 48 49  0  0  0  0  0  0  0  0999 V2000
    2.2053   -0.7108    1.3473 C   0  0  0  0  0
    2.6663   -0.1960   -0.0183 C   0  0  0  0  0
    1.5341   -0.3227   -1.0472 C   0  0  0  0  0
    3.2361    1.2150    0.1152 C   0  0  0  0  0
    2.3621    2.3186    0.0782 C   0  0  0  0  0
    2.8314    3.6348    0.1500 C   0  0  0  0  0
    4.2060    3.8509    0.2711 C   0  0  0  0  0
    5.1139    2.7779    0.3451 C   0  0  0  0  0
    4.6182    1.4514    0.3207 C   0  0  0  0  0
    5.5467    0.3861    0.2808 N   0  0  0  0  0
    6.6070    3.0707    0.4747 C   0  0  0  0  0
    7.1424    3.7875   -0.7687 C   0  0  0  0  0
    6.9235    3.8685    1.7442 C   0  0  0  0  0
    1.8636    4.7985    0.0896 C   0  0  0  0  0
    2.0837    5.7123   -1.0522 N   0  0  0  0  0
    1.1631    6.8637   -0.9252 C   0  0  0  0  0
    1.3519    7.9484   -1.9928 C   0  0  0  0  0
    1.0467    7.3186   -3.6697 S   0  0  0  0  0
    2.1612    5.8875   -3.5715 C   0  0  0  0  0
    1.8766    5.0153   -2.3410 C   0  0  0  0  0
    3.0255   -0.6957    2.0736 H   0  0  0  0  0
    1.8453   -1.7426    1.2718 H   0  0  0  0  0
    1.3912   -0.0994    1.7533 H   0  0  0  0  0
    3.4515   -0.8652   -0.3883 H   0  0  0  0  0
    0.6185    0.1840   -0.7256 H   0  0  0  0  0
    1.2792   -1.3771   -1.2026 H   0  0  0  0  0
    1.8342    0.0944   -2.0146 H   0  0  0  0  0
    1.2908    2.1585   -0.0180 H   0  0  0  0  0
    4.5701    4.8765    0.3008 H   0  0  0  0  0
    5.1632   -0.4885    0.6210 H   0  0  0  0  0
    5.8946    0.2668   -0.6684 H   0  0  0  0  0
    7.1665    2.1322    0.5582 H   0  0  0  0  0
    6.7096    4.7869   -0.8855 H   0  0  0  0  0
    6.9171    3.2168   -1.6768 H   0  0  0  0  0
    8.2301    3.9027   -0.7069 H   0  0  0  0  0
    6.4755    4.8675    1.7276 H   0  0  0  0  0
    8.0058    3.9945    1.8577 H   0  0  0  0  0
    6.5516    3.3489    2.6340 H   0  0  0  0  0
    1.9861    5.3512    1.0311 H   0  0  0  0  0
    0.8304    4.4262    0.0858 H   0  0  0  0  0
    1.3352    7.3451    0.0463 H   0  0  0  0  0
    0.1176    6.5248   -0.9254 H   0  0  0  0  0
    0.6538    8.7714   -1.8079 H   0  0  0  0  0
    2.3652    8.3620   -1.9496 H   0  0  0  0  0
    2.0328    5.2926   -4.4820 H   0  0  0  0  0
    3.1968    6.2464   -3.5596 H   0  0  0  0  0
    0.8602    4.6037   -2.4019 H   0  0  0  0  0
    2.5648    4.1648   -2.4127 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
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 19 46  1  0  0  0
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 20 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL366375

>  <PubChem CID>
44384420

>  <Formula>
C17H28N2S

>  <Molecular Weight>
292.485000

>  <IUPAC Name>
2,6-di(propan-2-yl)-4-(thiomorpholin-4-ylmethyl)aniline

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C1=CC(=CC(=C1N)C(C)C)CN2CCSCC2

>  <Isomeric SMILES>
CC(C)C1=CC(=CC(=C1N)C(C)C)CN2CCSCC2

>  <InChI Std. ID>
InChI=1S/C17H28N2S/c1-12(2)15-9-14(10-16(13(3)4)17(15)18)11-19-5-7-20-8-6-19/h9-10,12-13H,5-8,11,18H2,1-4H3

>  <InChI Key>
AAFZPNLZARLGEA-UHFFFAOYSA-N

