
 CHEMBL3104211

 75 78  0  0  0  0  0  0  0  0999 V2000
    4.0613    0.1267    3.3493 C   0  0  0  0  0
    5.0213    0.3415    2.1903 C   0  0  0  0  0
    4.3453    0.7054    0.9447 N   0  0  0  0  0
    3.6833   -0.3736    0.2043 C   0  0  0  0  0
    2.2096   -0.5393    0.5440 C   0  0  0  0  0
    4.2109    2.0027    0.4468 C   0  0  0  0  0
    3.4801    2.2179   -0.5342 O   0  0  0  0  0
    4.9932    3.2189    1.0476 C   0  0  0  0  0
    4.2869    3.7707    2.2886 C   0  0  0  0  0
    4.7474    3.5760    3.6000 C   0  0  0  0  0
    4.0667    4.1272    4.6898 C   0  0  0  0  0
    2.9113    4.8766    4.4868 C   0  0  0  0  0
    2.4299    5.0731    3.1959 C   0  0  0  0  0
    3.1099    4.5222    2.1081 C   0  0  0  0  0
    6.4710    2.9795    1.1662 N   0  0  0  0  0
    7.0581    2.4746   -0.1004 C   0  0  0  0  0
    7.0515    3.4542   -1.2993 C   0  0  0  0  0
    7.5822    4.7972   -0.9614 N   0  0  0  0  0
    7.2130    5.3101    0.3787 C   0  0  0  0  0
    7.2199    4.2209    1.4734 C   0  0  0  0  0
    7.6737    5.7417   -2.0105 C   0  0  0  0  0
    7.5977    5.4228   -3.3863 C   0  0  0  0  0
    7.7438    6.3732   -4.4134 C   0  0  0  0  0
    7.9862    7.7019   -4.1182 C   0  0  0  0  0
    8.0641    8.0548   -2.7689 C   0  0  0  0  0
    7.9176    7.1005   -1.7485 C   0  0  0  0  0
    8.2013    8.7468   -5.0339 N   0  0  0  0  0
    8.2106    8.8754   -6.3861 C   0  0  0  0  0
    8.5513    9.9768   -6.8372 O   0  0  0  0  0
    7.7818    7.7877   -7.3380 C   0  0  0  0  0
    6.2635    7.6373   -7.3842 C   0  0  0  0  0
    5.5517    8.8597   -7.9673 C   0  0  0  0  0
    4.1685    8.3288   -8.3098 C   0  0  0  0  0
    4.3875    6.8793   -8.7368 C   0  0  0  0  0
    5.8133    6.5161   -8.3218 C   0  0  0  0  0
    7.3737    4.1645   -3.7968 F   0  0  0  0  0
    4.6184    0.0159    4.2858 H   0  0  0  0  0
    3.4762   -0.7851    3.2139 H   0  0  0  0  0
    3.3653    0.9628    3.4551 H   0  0  0  0  0
    5.6023   -0.5714    2.0104 H   0  0  0  0  0
    5.7429    1.1016    2.4785 H   0  0  0  0  0
    4.2224   -1.3095    0.3787 H   0  0  0  0  0
    3.7707   -0.1628   -0.8676 H   0  0  0  0  0
    2.0642   -0.8511    1.5817 H   0  0  0  0  0
    1.7630   -1.3074   -0.0936 H   0  0  0  0  0
    1.6544    0.3934    0.3977 H   0  0  0  0  0
    4.8708    4.0020    0.2862 H   0  0  0  0  0
    5.6525    3.0031    3.7882 H   0  0  0  0  0
    4.4417    3.9729    5.6975 H   0  0  0  0  0
    2.3832    5.3070    5.3347 H   0  0  0  0  0
    1.5261    5.6536    3.0327 H   0  0  0  0  0
    2.7134    4.6852    1.1056 H   0  0  0  0  0
    6.5920    1.5310   -0.4031 H   0  0  0  0  0
    8.1027    2.2023    0.1093 H   0  0  0  0  0
    7.6865    2.9820   -2.0567 H   0  0  0  0  0
    6.0335    3.5435   -1.6962 H   0  0  0  0  0
    7.9402    6.0575    0.7138 H   0  0  0  0  0
    6.2279    5.7904    0.3350 H   0  0  0  0  0
    8.2643    3.9368    1.6658 H   0  0  0  0  0
    6.8849    4.6672    2.4152 H   0  0  0  0  0
    7.6684    5.9888   -5.4192 H   0  0  0  0  0
    8.2523    9.0854   -2.4742 H   0  0  0  0  0
    8.0178    7.4756   -0.7344 H   0  0  0  0  0
    8.4574    9.6375   -4.6223 H   0  0  0  0  0
    8.2967    6.8543   -7.1037 H   0  0  0  0  0
    8.1569    8.0638   -8.3335 H   0  0  0  0  0
    5.8630    7.4476   -6.3810 H   0  0  0  0  0
    6.0540    9.2125   -8.8762 H   0  0  0  0  0
    5.5022    9.6933   -7.2602 H   0  0  0  0  0
    3.5260    8.3585   -7.4222 H   0  0  0  0  0
    3.6820    8.9213   -9.0909 H   0  0  0  0  0
    3.6539    6.2233   -8.2555 H   0  0  0  0  0
    4.2660    6.7655   -9.8202 H   0  0  0  0  0
    5.8583    5.5364   -7.8361 H   0  0  0  0  0
    6.4510    6.4710   -9.2134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 15  1  0  0  0
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  8 47  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
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 13 14  2  0  0  0
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 14 52  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 21  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
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 26 63  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 33 70  1  0  0  0
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 34 35  1  0  0  0
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 34 73  1  0  0  0
 35 74  1  0  0  0
 35 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3104211

>  <PubChem CID>
58870648

>  <Formula>
C29H39FN4O2

>  <Molecular Weight>
494.655000

>  <IUPAC Name>
2-[4-[4-[(2-cyclopentylacetyl)amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)CC4CCCC4)F

>  <Isomeric SMILES>
CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)CC4CCCC4)F

>  <InChI Std. ID>
InChI=1S/C29H39FN4O2/c1-3-32(4-2)29(36)28(23-12-6-5-7-13-23)34-18-16-33(17-19-34)26-15-14-24(21-25(26)30)31-27(35)20-22-10-8-9-11-22/h5-7,12-15,21-22,28H,3-4,8-11,16-20H2,1-2H3,(H,31,35)

>  <InChI Key>
AORILWRHGAKZKP-UHFFFAOYSA-N

