
 CHEMBL224005

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.1234    0.2857   -0.5445 C   0  0  0  0  0
    2.5530    0.0086   -0.1758 C   0  0  0  0  0
    3.4276    1.0281    0.2214 C   0  0  0  0  0
    4.7189    0.7207    0.6583 C   0  0  0  0  0
    5.1723   -0.5990    0.6362 C   0  0  0  0  0
    4.3306   -1.6302    0.2026 C   0  0  0  0  0
    3.0193   -1.3157   -0.1879 C   0  0  0  0  0
    4.8328   -3.0559    0.1104 C   0  0  0  0  0
    5.2759   -3.3755   -1.2498 N   0  0  0  0  0
    6.6456   -2.8677   -1.5056 C   0  0  0  0  0
    6.9614   -4.2112   -2.1964 C   0  0  0  0  0
    5.7968   -4.7571   -1.3358 C   0  0  0  0  0
    6.8153   -4.3437   -3.7233 C   0  0  0  0  0
    6.8074   -5.3834   -4.3755 O   0  0  0  0  0
    6.7259   -3.1700   -4.3945 O   0  0  0  0  0
    2.9660    2.3200    0.2170 O   0  0  0  0  0
    3.7512    3.2094   -0.5915 C   0  0  0  0  0
    3.2144    3.1983   -1.9933 C   0  0  0  0  0
    2.1760    3.9369   -2.5188 C   0  0  0  0  0
    1.9624    3.6936   -3.9174 C   0  0  0  0  0
    2.8631    2.7605   -4.4162 C   0  0  0  0  0
    3.9207    2.1973   -3.1822 S   0  0  0  0  0
    3.0192    2.2124   -5.8002 C   0  0  0  0  0
    4.2585    1.7049   -6.0417 F   0  0  0  0  0
    2.1377    1.2041   -6.0392 F   0  0  0  0  0
    2.8092    3.1493   -6.7623 F   0  0  0  0  0
    0.9699    4.3763   -4.7437 C   0  0  0  0  0
    0.0478    3.6650   -5.5209 C   0  0  0  0  0
   -0.8853    4.3476   -6.3066 C   0  0  0  0  0
   -0.9162    5.7417   -6.3067 C   0  0  0  0  0
   -0.0156    6.4573   -5.5213 C   0  0  0  0  0
    0.9242    5.7779   -4.7434 C   0  0  0  0  0
    0.9916    1.2909   -0.9540 H   0  0  0  0  0
    0.4873    0.1816    0.3401 H   0  0  0  0  0
    0.7779   -0.4161   -1.3111 H   0  0  0  0  0
    5.3829    1.4996    1.0206 H   0  0  0  0  0
    6.1896   -0.8157    0.9516 H   0  0  0  0  0
    2.3580   -2.1142   -0.5205 H   0  0  0  0  0
    4.0061   -3.7245    0.3853 H   0  0  0  0  0
    5.6124   -3.2259    0.8657 H   0  0  0  0  0
    7.2701   -2.6926   -0.6186 H   0  0  0  0  0
    6.6886   -1.9709   -2.1300 H   0  0  0  0  0
    7.9340   -4.6188   -1.8896 H   0  0  0  0  0
    5.1237   -5.4589   -1.8387 H   0  0  0  0  0
    6.1241   -5.2083   -0.3901 H   0  0  0  0  0
    6.5995   -3.4403   -5.3280 H   0  0  0  0  0
    4.8268    3.0012   -0.5610 H   0  0  0  0  0
    3.6235    4.2131   -0.1688 H   0  0  0  0  0
    1.5898    4.6307   -1.9262 H   0  0  0  0  0
    0.0386    2.5778   -5.5243 H   0  0  0  0  0
   -1.5898    3.7901   -6.9186 H   0  0  0  0  0
   -1.6436    6.2698   -6.9179 H   0  0  0  0  0
   -0.0405    7.5438   -5.5168 H   0  0  0  0  0
    1.6264    6.3535   -4.1448 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224005

>  <PubChem CID>
10288527

>  <Formula>
C24H22F3NO3S

>  <Molecular Weight>
461.499000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=CC(=C1)CN2CC(C2)C(=O)O)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)CN2CC(C2)C(=O)O)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H22F3NO3S/c1-15-9-16(11-28-12-18(13-28)23(29)30)7-8-21(15)31-14-19-10-20(17-5-3-2-4-6-17)22(32-19)24(25,26)27/h2-10,18H,11-14H2,1H3,(H,29,30)

>  <InChI Key>
ASTHITQJQQXIDF-UHFFFAOYSA-N

