
 CHEMBL95327

 60 63  0  0  0  0  0  0  0  0999 V2000
    7.6574    5.2523   -6.7689 C   0  0  0  0  0
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    5.1043    0.1841   -1.3740 C   0  0  0  0  0
    4.9878   -0.6888   -2.2258 O   0  0  0  0  0
    3.9230    0.4946   -0.5291 C   0  0  0  0  0
    2.6536    0.4257   -1.1187 C   0  0  0  0  0
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    1.6401    1.0515    0.9777 C   0  0  0  0  0
    2.9024    1.1111    1.5730 C   0  0  0  0  0
    4.0496    0.8345    0.8233 C   0  0  0  0  0
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    8.0497    5.6579   -1.1751 O   0  0  0  0  0
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   10.8676    5.0814   -0.7935 C   0  0  0  0  0
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   14.5130    4.2368   -0.0472 C   0  0  0  0  0
   14.3168    2.9176    0.3382 C   0  0  0  0  0
   13.0294    2.3770    0.3982 C   0  0  0  0  0
   11.9351    3.1847    0.0340 C   0  0  0  0  0
   10.2639    2.7646    0.0648 S   0  0  0  0  0
    7.5339    6.3021   -6.4817 H   0  0  0  0  0
    7.4658    5.1971   -7.8463 H   0  0  0  0  0
    8.7009    4.9657   -6.5904 H   0  0  0  0  0
    6.0735    2.3759   -6.0894 H   0  0  0  0  0
    7.8401    2.5845   -6.1759 H   0  0  0  0  0
    6.8005    2.9427   -7.5695 H   0  0  0  0  0
    6.8067    5.6109   -4.3196 H   0  0  0  0  0
    7.9886    4.3121   -4.3480 H   0  0  0  0  0
    6.0484    2.6668   -3.9592 H   0  0  0  0  0
    4.9615    4.0410   -3.9173 H   0  0  0  0  0
    5.4944    3.3698   -1.6410 H   0  0  0  0  0
    6.0856    4.9596   -1.9556 H   0  0  0  0  0
    9.7754    3.0683   -3.2698 H   0  0  0  0  0
   10.5475    0.9627   -4.2424 H   0  0  0  0  0
    9.2934   -1.1396   -3.8313 H   0  0  0  0  0
    7.2908   -1.1284   -2.4279 H   0  0  0  0  0
    6.0949    1.8112   -0.5883 H   0  0  0  0  0
    2.5539    0.1534   -2.1683 H   0  0  0  0  0
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    0.7504    1.2620    1.5675 H   0  0  0  0  0
    2.9898    1.3615    2.6279 H   0  0  0  0  0
    5.0206    0.8561    1.3072 H   0  0  0  0  0
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   13.5890    6.0622   -0.7222 H   0  0  0  0  0
   15.5178    4.6516   -0.0780 H   0  0  0  0  0
   15.1719    2.2993    0.6023 H   0  0  0  0  0
   12.8789    1.3474    0.7097 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 38  1  0  0  0
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  4  5  1  0  0  0
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  6  7  1  0  0  0
  6 44  1  0  0  0
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  7 23  1  0  0  0
  7  8  1  0  0  0
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  9 10  1  0  0  0
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 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL95327

>  <PubChem CID>
44329380

>  <Formula>
C27H27N3O2S

>  <Molecular Weight>
457.592000

>  <IUPAC Name>
N-(2-benzamidophenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCN(C1=CC=CC=C1NC(=O)C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4S3

>  <Isomeric SMILES>
CN(C)CCCN(C1=CC=CC=C1NC(=O)C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C27H27N3O2S/c1-29(2)17-10-18-30(27(32)25-19-21-13-6-9-16-24(21)33-25)23-15-8-7-14-22(23)28-26(31)20-11-4-3-5-12-20/h3-9,11-16,19H,10,17-18H2,1-2H3,(H,28,31)

>  <InChI Key>
BWGIJUFDYRJXNY-UHFFFAOYSA-N

