
 CHEMBL3093418

 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.1260   -1.8163    3.0442 C   0  0  0  0  0
   -0.2249   -2.8671    4.1583 C   0  0  0  0  0
   -0.1812   -4.1921    3.6041 O   0  0  0  0  0
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    2.7057    0.6135    2.9212 N   0  0  0  0  0
    2.3175    0.6225    4.3429 C   0  0  0  0  0
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    6.9776    1.2304    1.5045 S   0  0  0  0  0
    9.5972    1.6246    1.4469 F   0  0  0  0  0
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    9.7389    0.8336    5.5923 C   0  0  0  0  0
   10.8575    0.9667    6.4198 C   0  0  0  0  0
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   11.7954    2.5907    4.9047 C   0  0  0  0  0
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    2.2068   -3.4827    1.2987 H   0  0  0  0  0
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    0.6270   -0.9079    0.6145 H   0  0  0  0  0
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    3.1230    0.2132    4.9575 H   0  0  0  0  0
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    0.9217    2.9666    8.8312 H   0  0  0  0  0
    0.8463    5.2390    9.7575 H   0  0  0  0  0
    1.3815    7.1958    8.3283 H   0  0  0  0  0
    1.9619    6.8551    5.9430 H   0  0  0  0  0
    2.0107    4.6216    4.9806 H   0  0  0  0  0
   -1.0253    2.4988    5.3357 H   0  0  0  0  0
   -3.0566    1.2443    5.9560 H   0  0  0  0  0
   -2.9368   -0.6017    7.6047 H   0  0  0  0  0
   -0.7616   -1.2117    8.6253 H   0  0  0  0  0
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   10.9265    0.3806    7.3363 H   0  0  0  0  0
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   12.5974    3.2772    4.6353 H   0  0  0  0  0
   10.6328    3.0589    3.1701 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3093418

>  <PubChem CID>
72725212

>  <Formula>
C31H33FN4O2S

>  <Molecular Weight>
544.689000

>  <IUPAC Name>
1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1CCN(CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=NC(=C(S4)F)C5=CC=CC=C5

>  <Isomeric SMILES>
C1COCCN1CCN(CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=NC(=C(S4)F)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H33FN4O2S/c32-29-28(26-14-8-3-9-15-26)33-30(39-29)34-31(37)36(19-18-35-20-22-38-23-21-35)17-16-27(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-15,27H,16-23H2,(H,33,34,37)

>  <InChI Key>
CDWCDBKFXMNEJD-UHFFFAOYSA-N

