
 CHEMBL182367

 52 55  0  0  0  0  0  0  0  0999 V2000
   11.5179   -0.0085   -0.4152 C   0  0  0  0  0
   11.5028    0.4818    0.8890 C   0  0  0  0  0
   10.2903    0.7695    1.5170 C   0  0  0  0  0
    9.0704    0.5617    0.8489 C   0  0  0  0  0
    9.1016    0.0851   -0.4672 C   0  0  0  0  0
   10.3155   -0.2045   -1.0928 C   0  0  0  0  0
    7.7642    0.8936    1.5481 C   0  0  0  0  0
    6.6431    0.3049    0.8665 O   0  0  0  0  0
    5.5565    0.0280    1.6619 C   0  0  0  0  0
    4.2626    0.4659    1.2825 C   0  0  0  0  0
    3.1869    0.1712    2.1390 C   0  0  0  0  0
    3.3796   -0.6117    3.2775 C   0  0  0  0  0
    4.6373   -1.1114    3.5956 C   0  0  0  0  0
    5.7240   -0.7916    2.7868 C   0  0  0  0  0
    2.0451   -0.9896    4.2985 Cl  0  0  0  0  0
    4.0320    1.2426    0.0474 C   0  0  0  0  0
    2.9726    1.0557   -0.8508 C   0  0  0  0  0
    3.1293    2.1289   -2.2074 S   0  0  0  0  0
    4.4752    2.9190   -1.5493 C   0  0  0  0  0
    4.8575    2.3553   -0.3563 C   0  0  0  0  0
    1.8032    0.1425   -0.8748 C   0  0  0  0  0
    1.8788   -1.2067   -0.5108 C   0  0  0  0  0
    0.7292   -2.0305   -0.4862 C   0  0  0  0  0
   -0.4700   -1.4425   -0.8841 C   0  0  0  0  0
   -0.5883   -0.1560   -1.2655 N   0  0  0  0  0
    0.5353    0.5996   -1.2412 C   0  0  0  0  0
    0.7790   -3.4560    0.0607 C   0  0  0  0  0
    0.3272   -3.5068    1.5376 C   0  0  0  0  0
   -0.8650   -4.1091    1.7384 F   0  0  0  0  0
    1.2408   -4.2081    2.2705 F   0  0  0  0  0
    0.2444   -2.2784    2.1016 F   0  0  0  0  0
   -0.1138   -4.4694   -0.6661 C   0  0  0  0  0
    0.0795   -5.7173   -0.1683 F   0  0  0  0  0
   -1.4337   -4.1956   -0.5693 F   0  0  0  0  0
    0.1755   -4.5291   -1.9866 F   0  0  0  0  0
    2.1739   -3.9046   -0.0574 O   0  0  0  0  0
   12.4622   -0.2355   -0.9055 H   0  0  0  0  0
   12.4443    0.6396    1.4146 H   0  0  0  0  0
   10.3052    1.1519    2.5304 H   0  0  0  0  0
    8.1774   -0.0723   -1.0185 H   0  0  0  0  0
   10.3214   -0.5831   -2.1123 H   0  0  0  0  0
    7.6354    1.9846    1.5430 H   0  0  0  0  0
    7.8451    0.5691    2.5931 H   0  0  0  0  0
    2.1908    0.5426    1.9214 H   0  0  0  0  0
    4.7803   -1.7458    4.4662 H   0  0  0  0  0
    6.6966   -1.2120    3.0302 H   0  0  0  0  0
    4.9338    3.7484   -2.0638 H   0  0  0  0  0
    5.7047    2.7229    0.2032 H   0  0  0  0  0
    2.8443   -1.6193   -0.2222 H   0  0  0  0  0
   -1.4197   -1.9742   -0.8946 H   0  0  0  0  0
    0.3647    1.6335   -1.5279 H   0  0  0  0  0
    2.2711   -4.7029    0.4991 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 26 51  1  0  0  0
 27 36  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
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 28 29  1  0  0  0
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 36 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL182367

>  <PubChem CID>
44392477

>  <Formula>
C25H16ClF6NO2S

>  <Molecular Weight>
543.908000

>  <IUPAC Name>
2-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)C3=C(SC=C3)C4=CC(=CN=C4)C(C(F)(F)F)(C(F)(F)F)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)C3=C(SC=C3)C4=CC(=CN=C4)C(C(F)(F)F)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C25H16ClF6NO2S/c26-18-6-7-21(35-14-15-4-2-1-3-5-15)20(11-18)19-8-9-36-22(19)16-10-17(13-33-12-16)23(34,24(27,28)29)25(30,31)32/h1-13,34H,14H2

>  <InChI Key>
AJGJMWUDDSWHOG-UHFFFAOYSA-N

