
 CHEMBL126163

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.7129    0.3421   -2.6060 C   0  0  0  0  0
    2.9317    0.3849   -1.8617 O   0  0  0  0  0
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    6.8290    0.5600    4.5429 O   0  0  0  0  0
    9.0957    0.3247    4.1874 N   0  0  0  0  0
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    9.4669   -8.2301    0.0703 C   0  0  0  0  0
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   10.4621   -6.1056    0.6051 C   0  0  0  0  0
    9.1708   -9.4900    0.4154 F   0  0  0  0  0
    1.9548    0.4924   -3.6614 H   0  0  0  0  0
    1.0310    1.1404   -2.2948 H   0  0  0  0  0
    1.2393   -0.6378   -2.4913 H   0  0  0  0  0
    5.2719   -0.1065   -1.4830 H   0  0  0  0  0
    5.1885    1.2470    3.2710 H   0  0  0  0  0
    3.1227    1.1251    2.0281 H   0  0  0  0  0
    8.4838    0.1986    1.8581 H   0  0  0  0  0
    9.7923    0.3167    3.4578 H   0  0  0  0  0
    7.6420    0.3373    6.5560 H   0  0  0  0  0
    8.5596    0.0997    8.7867 H   0  0  0  0  0
   10.9933   -0.1939    9.1323 H   0  0  0  0  0
   11.6084    0.0000    4.8699 H   0  0  0  0  0
    8.1376    0.9005   -0.8241 H   0  0  0  0  0
    7.4581   -0.5931   -1.4451 H   0  0  0  0  0
    7.5997   -2.1032    1.3082 H   0  0  0  0  0
    9.2700   -2.5665    1.2314 H   0  0  0  0  0
    7.8705   -4.1313   -0.0395 H   0  0  0  0  0
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    8.5544   -8.4082   -1.8614 H   0  0  0  0  0
   10.4508   -7.8148    1.9295 H   0  0  0  0  0
   11.0060   -5.4816    1.3109 H   0  0  0  0  0
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  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
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  5 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL126163

>  <PubChem CID>
10929194

>  <Formula>
C29H29FN4O3

>  <Molecular Weight>
500.574000

>  <IUPAC Name>
methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C1=CC(=C(C=C1)NC(=O)NC2=CC=CC(=C2)C#N)CN3CCC(CC3)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
COC(=O)C1=CC(=C(C=C1)NC(=O)NC2=CC=CC(=C2)C#N)CN3CCC(CC3)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C29H29FN4O3/c1-37-28(35)23-7-10-27(33-29(36)32-26-4-2-3-22(16-26)18-31)24(17-23)19-34-13-11-21(12-14-34)15-20-5-8-25(30)9-6-20/h2-10,16-17,21H,11-15,19H2,1H3,(H2,32,33,36)

>  <InChI Key>
ARWPPVOVOQJACY-UHFFFAOYSA-N

