
 CHEMBL3358004

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.3803    0.5156   -3.2716 C   0  0  0  0  0
    1.7522    1.2616   -2.0847 C   0  0  0  0  0
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    2.5758    1.1017   -0.8795 N   0  0  0  0  0
    3.2904    2.2117   -0.3192 C   0  0  0  0  0
    3.2546    3.4283   -0.9303 N   0  0  0  0  0
    3.9841    4.4731   -0.4660 C   0  0  0  0  0
    4.7989    4.3162    0.6529 C   0  0  0  0  0
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    4.0686    2.0446    0.7875 N   0  0  0  0  0
    5.5505    5.3668    1.0677 O   0  0  0  0  0
    6.4512    5.3549    2.1142 C   0  0  0  0  0
    7.1709    6.6752    2.1340 C   0  0  0  0  0
    7.1083    7.5322    3.2475 C   0  0  0  0  0
    7.7780    8.7615    3.2249 C   0  0  0  0  0
    8.5164    9.1495    2.0941 C   0  0  0  0  0
    8.5855    8.2864    0.9902 C   0  0  0  0  0
    7.9176    7.0614    1.0101 C   0  0  0  0  0
    9.2365   10.4725    2.0698 C   0  0  0  0  0
    8.5976   11.5594    0.7493 S   0  0  0  0  0
    9.5369   12.8393    0.7845 N   0  0  0  0  0
    9.0525   11.0140   -0.6122 O   0  0  0  0  0
    6.9175   12.2231    0.5599 C   0  0  0  0  0
    6.3979    7.1829    4.3504 F   0  0  0  0  0
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   -0.8644   -1.6957   -2.9648 N   0  0  0  0  0
   -1.2112   -2.9469   -3.2263 N   0  0  0  0  0
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   -0.0401   -2.9588   -1.3813 O   0  0  0  0  0
   -0.8315   -5.1882   -2.1391 C   0  0  0  0  0
    0.4225   -5.7694   -2.1585 F   0  0  0  0  0
   -1.4655   -5.5113   -0.9543 F   0  0  0  0  0
   -1.5739   -5.6752   -3.1996 F   0  0  0  0  0
    3.3978    0.9160   -3.4648 H   0  0  0  0  0
    1.7655    0.6737   -4.1837 H   0  0  0  0  0
    2.4512   -0.5759   -3.0933 H   0  0  0  0  0
    1.6759    2.3252   -2.3979 H   0  0  0  0  0
   -0.2852    0.7558   -2.7090 H   0  0  0  0  0
   -0.1512    1.4080   -1.0438 H   0  0  0  0  0
    0.7675   -0.0961    0.8084 H   0  0  0  0  0
    1.2647   -1.7721    0.3828 H   0  0  0  0  0
    3.2443   -0.2463    0.6662 H   0  0  0  0  0
    3.1334   -0.9292   -0.9781 H   0  0  0  0  0
    3.9458    5.4240   -0.9812 H   0  0  0  0  0
    5.4276    2.8880    2.1607 H   0  0  0  0  0
    7.2053    4.5517    1.9591 H   0  0  0  0  0
    5.9130    5.1590    3.0670 H   0  0  0  0  0
    7.7190    9.4127    4.0885 H   0  0  0  0  0
    9.1571    8.5601    0.1138 H   0  0  0  0  0
    7.9790    6.4101    0.1463 H   0  0  0  0  0
   10.3216   10.2985    1.9102 H   0  0  0  0  0
    9.1254   11.0125    3.0339 H   0  0  0  0  0
    9.4612   13.5161    1.5564 H   0  0  0  0  0
    6.1811   11.3975    0.6355 H   0  0  0  0  0
    6.8201   12.6953   -0.4399 H   0  0  0  0  0
    6.7248   12.9884    1.3396 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3358004

>  <PubChem CID>
118722580

>  <Formula>
C21H23F4N7O3S

>  <Molecular Weight>
529.515000

>  <IUPAC Name>
[3-fluoro-4-[[2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-$l^{6}-sulfane

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)CS(=N)(=O)C)F)C4=NN=C(O4)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)CS(=N)(=O)C)F)C4=NN=C(O4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H23F4N7O3S/c1-13-10-31(20-30-29-18(35-20)21(23,24)25)5-6-32(13)19-27-8-16(9-28-19)34-11-15-4-3-14(7-17(15)22)12-36(2,26)33/h3-4,7-9,13,26H,5-6,10-12H2,1-2H3/t13-,36?/m1/s1

>  <InChI Key>
CDEAEZQLBRDDDP-OYDRJWEHSA-N

