
 CHEMBL3358010

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.3556    0.2481    0.5599 C   0  0  0  0  0
    2.5800    1.0210    0.0529 C   0  0  0  0  0
    3.5886    0.0704   -0.6482 C   0  0  0  0  0
    3.1437   -0.3033   -1.9922 N   0  0  0  0  0
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    1.7044    1.6985   -2.1914 C   0  0  0  0  0
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    3.0004    3.2033   -0.9200 C   0  0  0  0  0
    4.2659    3.0563   -0.5005 N   0  0  0  0  0
    5.1030    4.1030   -0.6464 C   0  0  0  0  0
    4.7275    5.3213   -1.1562 C   0  0  0  0  0
    3.4121    5.3782   -1.5516 C   0  0  0  0  0
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    5.4949    6.4283   -1.3230 O   0  0  0  0  0
    6.7738    6.4046   -0.6823 C   0  0  0  0  0
    7.5423    7.6359   -1.0706 C   0  0  0  0  0
    8.8410    7.5185   -1.5683 C   0  0  0  0  0
    9.5735    8.6352   -1.9570 C   0  0  0  0  0
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    7.7199   10.0436   -1.3208 C   0  0  0  0  0
    6.9904    8.9155   -0.9356 C   0  0  0  0  0
    9.7806   11.1226   -2.3097 C   0  0  0  0  0
    9.3435   11.4687   -4.0138 S   0  0  0  0  0
    9.8355   10.3935   -4.8571 O   0  0  0  0  0
    7.9587   11.8959   -4.0679 O   0  0  0  0  0
   10.3345   12.8970   -4.3679 C   0  0  0  0  0
    9.4063    6.3083   -1.6863 F   0  0  0  0  0
    2.9442   -1.6231   -2.3104 C   0  0  0  0  0
    3.2174   -2.5649   -1.5794 O   0  0  0  0  0
    2.3538   -1.7751   -3.5243 O   0  0  0  0  0
    2.1050   -3.1477   -3.9416 C   0  0  0  0  0
    1.3078   -4.0676   -3.0025 C   0  0  0  0  0
    0.3055   -4.3151   -4.0170 O   0  0  0  0  0
    0.8812   -3.2917   -4.8586 C   0  0  0  0  0
    3.3191   -3.7937   -4.5667 C   0  0  0  0  0
    4.3713   -3.8388   -3.7184 F   0  0  0  0  0
    3.0747   -5.0607   -4.9793 F   0  0  0  0  0
    3.7124   -3.0870   -5.6574 F   0  0  0  0  0
    0.6358    0.9292    1.0276 H   0  0  0  0  0
    1.6533   -0.4930    1.3091 H   0  0  0  0  0
    0.8362   -0.2814   -0.2449 H   0  0  0  0  0
    3.0544    1.4361    0.9530 H   0  0  0  0  0
    3.7580   -0.8171   -0.0287 H   0  0  0  0  0
    4.5622    0.5571   -0.7697 H   0  0  0  0  0
    3.7021    1.4032   -3.0274 H   0  0  0  0  0
    2.4345    0.4877   -3.8382 H   0  0  0  0  0
    1.4560    2.5491   -2.8383 H   0  0  0  0  0
    0.7804    1.1143   -2.1028 H   0  0  0  0  0
    6.1158    3.8831   -0.3296 H   0  0  0  0  0
    2.9934    6.2908   -1.9668 H   0  0  0  0  0
    7.3354    5.5177   -0.9951 H   0  0  0  0  0
    6.6456    6.3902    0.4073 H   0  0  0  0  0
   10.5680    8.4858   -2.3687 H   0  0  0  0  0
    7.2525   11.0242   -1.2376 H   0  0  0  0  0
    5.9785    9.0388   -0.5533 H   0  0  0  0  0
   10.8605   10.9509   -2.2632 H   0  0  0  0  0
    9.5359   12.0015   -1.7053 H   0  0  0  0  0
   10.0725   13.6911   -3.6661 H   0  0  0  0  0
   10.1189   13.2156   -5.3898 H   0  0  0  0  0
   11.3879   12.6281   -4.2736 H   0  0  0  0  0
    0.8544   -3.5897   -2.1280 H   0  0  0  0  0
    1.8067   -4.9900   -2.6903 H   0  0  0  0  0
    1.0615   -3.6535   -5.8751 H   0  0  0  0  0
    0.2292   -2.4123   -4.9058 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3358010

>  <PubChem CID>
58190330

>  <Formula>
C23H26F4N4O6S

>  <Molecular Weight>
562.537000

>  <IUPAC Name>
[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)CS(=O)(=O)C)F)C(=O)OC4(COC4)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)CS(=O)(=O)C)F)C(=O)OC4(COC4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H26F4N4O6S/c1-15-10-30(21(32)37-22(13-35-14-22)23(25,26)27)5-6-31(15)20-28-8-18(9-29-20)36-11-17-4-3-16(7-19(17)24)12-38(2,33)34/h3-4,7-9,15H,5-6,10-14H2,1-2H3/t15-/m1/s1

>  <InChI Key>
APOAEXWNXLHNHP-OAHLLOKOSA-N

