
 CHEMBL224599

 51 54  0  0  0  0  0  0  0  0999 V2000
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   -0.7722   -0.9684   -2.9481 C   0  0  0  0  0
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   -4.4809    3.1395    0.1046 C   0  0  0  0  0
   -3.6435    4.2574    0.1788 C   0  0  0  0  0
   -2.2598    4.0771    0.2534 C   0  0  0  0  0
   -1.7136    2.7926    0.1848 C   0  0  0  0  0
   -4.2081    5.5066    0.2271 O   0  0  0  0  0
   -3.7318    6.4158   -0.7760 C   0  0  0  0  0
   -4.3840    6.1011   -2.0902 C   0  0  0  0  0
   -5.6582    6.4182   -2.5115 C   0  0  0  0  0
   -5.9310    5.9828   -3.8509 C   0  0  0  0  0
   -4.8357    5.3387   -4.4126 C   0  0  0  0  0
   -3.5243    5.2625   -3.3035 S   0  0  0  0  0
   -4.6679    4.7430   -5.7757 C   0  0  0  0  0
   -3.3657    4.5516   -6.1228 F   0  0  0  0  0
   -5.2713    3.5280   -5.8713 F   0  0  0  0  0
   -5.2010    5.5226   -6.7529 F   0  0  0  0  0
   -7.1720    6.2274   -4.5786 C   0  0  0  0  0
   -7.9095    5.1763   -5.1368 C   0  0  0  0  0
   -9.0881    5.4387   -5.8394 C   0  0  0  0  0
   -9.5470    6.7489   -5.9731 C   0  0  0  0  0
   -8.8280    7.7991   -5.4053 C   0  0  0  0  0
   -7.6457    7.5402   -4.7089 C   0  0  0  0  0
   -6.3703    3.3160    0.0510 Br  0  0  0  0  0
   -1.5035   -1.3086   -4.2598 C   0  0  0  0  0
   -1.6676   -2.4243   -4.7454 O   0  0  0  0  0
   -1.9729   -0.2401   -4.9472 O   0  0  0  0  0
   -2.1187   -2.3257   -1.7598 H   0  0  0  0  0
   -0.6711   -1.7851   -0.8793 H   0  0  0  0  0
    0.2875   -1.2431   -3.0405 H   0  0  0  0  0
   -0.0736    0.7634   -1.7612 H   0  0  0  0  0
   -1.2958    1.2282   -2.9591 H   0  0  0  0  0
   -0.9333    0.2618    0.3138 H   0  0  0  0  0
   -2.5367   -0.3977    0.5592 H   0  0  0  0  0
   -4.5872    0.9899   -0.0598 H   0  0  0  0  0
   -1.5910    4.9248    0.3655 H   0  0  0  0  0
   -0.6320    2.6753    0.2110 H   0  0  0  0  0
   -2.6386    6.4466   -0.8395 H   0  0  0  0  0
   -4.0431    7.4188   -0.4603 H   0  0  0  0  0
   -6.3718    6.9424   -1.8853 H   0  0  0  0  0
   -7.5815    4.1452   -5.0298 H   0  0  0  0  0
   -9.6507    4.6198   -6.2803 H   0  0  0  0  0
  -10.4652    6.9494   -6.5181 H   0  0  0  0  0
   -9.1863    8.8205   -5.5051 H   0  0  0  0  0
   -7.0930    8.3726   -4.2792 H   0  0  0  0  0
   -2.4297   -0.6364   -5.7182 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
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 11 42  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
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 16 23  1  0  0  0
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 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
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 32 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224599

>  <PubChem CID>
11466640

>  <Formula>
C23H19BrF3NO3S

>  <Molecular Weight>
526.368000

>  <IUPAC Name>
1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(CN1CC2=CC(=C(C=C2)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4)Br)C(=O)O

>  <Isomeric SMILES>
C1C(CN1CC2=CC(=C(C=C2)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4)Br)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H19BrF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)

>  <InChI Key>
BDXDATLHTUEDJA-UHFFFAOYSA-N

