
 CHEMBL364784

 45 47  0  0  0  0  0  0  0  0999 V2000
    5.1151   -3.7885    6.1420 C   0  0  0  0  0
    5.7737   -4.0869    4.9485 C   0  0  0  0  0
    5.6522   -3.2354    3.8497 C   0  0  0  0  0
    4.8438   -2.1007    3.9399 C   0  0  0  0  0
    4.2046   -1.7892    5.1414 C   0  0  0  0  0
    4.3361   -2.6360    6.2416 C   0  0  0  0  0
    4.7085   -1.1887    2.9224 O   0  0  0  0  0
    4.4746   -1.6282    1.6394 C   0  0  0  0  0
    4.9251   -0.7722    0.6303 C   0  0  0  0  0
    4.6990   -1.0811   -0.7085 C   0  0  0  0  0
    3.9958   -2.2365   -1.0382 C   0  0  0  0  0
    3.4972   -3.0712   -0.0317 C   0  0  0  0  0
    3.7580   -2.7833    1.3102 C   0  0  0  0  0
    2.7623   -4.2276   -0.4542 N   0  0  0  0  0
    3.5442   -5.4203   -0.8770 C   0  0  0  0  0
    4.2967   -6.1461    0.1942 C   0  0  0  0  0
    5.5973   -5.8281    0.5350 C   0  0  0  0  0
    6.3165   -6.4851    1.4667 N   0  0  0  0  0
    5.6874   -7.5049    2.0704 C   0  0  0  0  0
    4.4312   -7.9064    1.8320 N   0  0  0  0  0
    3.7562   -7.2028    0.9004 C   0  0  0  0  0
    1.2256   -4.5360    0.1985 S   0  0  0  0  0
    0.5512   -5.3744   -0.7753 O   0  0  0  0  0
    1.4011   -4.9777    1.5625 O   0  0  0  0  0
    0.4650   -2.9488    0.2024 C   0  0  0  0  0
   -0.9409   -3.0741    0.6871 C   0  0  0  0  0
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   -1.4278   -4.3217    0.7719 F   0  0  0  0  0
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    6.3878   -4.9806    4.8736 H   0  0  0  0  0
    6.1922   -3.4673    2.9365 H   0  0  0  0  0
    3.6050   -0.8865    5.2211 H   0  0  0  0  0
    3.8346   -2.3961    7.1755 H   0  0  0  0  0
    5.4559    0.1404    0.8933 H   0  0  0  0  0
    5.0594   -0.4165   -1.4897 H   0  0  0  0  0
    3.8107   -2.4668   -2.0849 H   0  0  0  0  0
    3.3897   -3.4394    2.0944 H   0  0  0  0  0
    4.2512   -5.1110   -1.6595 H   0  0  0  0  0
    2.8868   -6.1278   -1.3984 H   0  0  0  0  0
    6.1266   -5.0121    0.0499 H   0  0  0  0  0
    6.2465   -8.0582    2.8169 H   0  0  0  0  0
    2.7349   -7.5375    0.7320 H   0  0  0  0  0
    0.5033   -2.5540   -0.8157 H   0  0  0  0  0
    1.0236   -2.2861    0.8680 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
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 19 20  1  0  0  0
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 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL364784

>  <PubChem CID>
11531912

>  <Formula>
C19H16F3N3O3S

>  <Molecular Weight>
423.410000

>  <IUPAC Name>
2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)N(CC3=CN=CN=C3)S(=O)(=O)CC(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)N(CC3=CN=CN=C3)S(=O)(=O)CC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H16F3N3O3S/c20-19(21,22)13-29(26,27)25(12-15-10-23-14-24-11-15)16-5-4-8-18(9-16)28-17-6-2-1-3-7-17/h1-11,14H,12-13H2

>  <InChI Key>
AGKRACHGZNPIHC-UHFFFAOYSA-N

