
 CHEMBL236659

 74 76  0  0  0  0  0  0  0  0999 V2000
    5.2398    1.6519   -0.8907 C   0  0  0  0  0
    4.1534    0.9057   -0.0936 C   0  0  0  0  0
    3.0584    1.8741    0.3627 C   0  0  0  0  0
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    4.3360   -1.2636   -1.2470 N   0  0  0  0  0
    3.9803   -2.3262   -2.1886 C   0  0  0  0  0
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    4.9750   -4.2339   -3.5534 C   0  0  0  0  0
    4.6467   -5.5535   -3.2152 C   0  0  0  0  0
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    5.8366    1.9318    1.9685 O   0  0  0  0  0
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    5.4789   -1.3568    3.5276 C   0  0  0  0  0
    6.2820   -1.9613    4.5580 C   0  0  0  0  0
    6.1100   -3.1732    5.2699 C   0  0  0  0  0
    7.0471   -3.5704    6.2296 C   0  0  0  0  0
    8.1565   -2.7798    6.4958 C   0  0  0  0  0
    8.3474   -1.5756    5.8164 C   0  0  0  0  0
    7.3987   -1.1792    4.8538 C   0  0  0  0  0
    7.4217    0.2571    3.9135 S   0  0  0  0  0
    6.0864    0.9944   -1.1228 H   0  0  0  0  0
    5.6337    2.5181   -0.3505 H   0  0  0  0  0
    4.8432    2.0234   -1.8431 H   0  0  0  0  0
    3.4443    2.6232    1.0619 H   0  0  0  0  0
    2.2492    1.3363    0.8699 H   0  0  0  0  0
    2.6179    2.4085   -0.4865 H   0  0  0  0  0
    5.1139   -1.4101   -0.6155 H   0  0  0  0  0
    3.6220   -1.8601   -3.1147 H   0  0  0  0  0
    5.5411   -3.7089   -1.5558 H   0  0  0  0  0
    6.0495   -2.5718   -2.7745 H   0  0  0  0  0
    4.5515   -5.8467   -2.1707 H   0  0  0  0  0
    4.1819   -7.5282   -3.9356 H   0  0  0  0  0
    4.3777   -6.8958   -6.3264 H   0  0  0  0  0
    4.9429   -4.5624   -6.9485 H   0  0  0  0  0
    5.3233   -2.8646   -5.1976 H   0  0  0  0  0
    1.4891   -1.9860   -2.5533 H   0  0  0  0  0
    0.2006   -3.1853   -0.5724 H   0  0  0  0  0
    0.6222   -4.6152   -1.5384 H   0  0  0  0  0
   -1.0039   -2.2147   -2.5708 H   0  0  0  0  0
   -1.6914   -3.7798   -2.0568 H   0  0  0  0  0
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   -2.5576   -4.1668   -4.2723 H   0  0  0  0  0
   -1.0935   -5.2542   -5.9759 H   0  0  0  0  0
   -0.4367   -3.6736   -6.4306 H   0  0  0  0  0
   -1.9134   -5.5869   -8.1686 H   0  0  0  0  0
   -1.2403   -4.0056   -8.6459 H   0  0  0  0  0
   -3.0513   -4.5791  -10.2020 H   0  0  0  0  0
   -3.5542   -3.2015   -9.1995 H   0  0  0  0  0
   -4.6668   -4.7784   -7.7703 H   0  0  0  0  0
   -5.3126   -4.6708   -9.2671 H   0  0  0  0  0
    4.3373   -0.7509    1.2475 H   0  0  0  0  0
    4.5648   -1.8068    3.1622 H   0  0  0  0  0
    5.2478   -3.8044    5.0709 H   0  0  0  0  0
    6.9059   -4.5045    6.7683 H   0  0  0  0  0
    8.8836   -3.0969    7.2404 H   0  0  0  0  0
    9.2141   -0.9553    6.0278 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
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  7 15  1  0  0  0
  7  8  1  0  0  0
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  8 48  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 30 31  2  0  0  0
 31 32  1  0  0  0
 31 70  1  0  0  0
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 32 33  2  0  0  0
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 34 35  2  0  0  0
 34 72  1  0  0  0
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 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL236659

>  <PubChem CID>
44434175

>  <Formula>
C28H36N4O5S

>  <Molecular Weight>
540.679000

>  <IUPAC Name>
N-[1-[[(2S)-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C(=O)NC(CC1=CC=CC=C1)C(=O)NCCOCCOCCN)NC(=O)C2=CC3=CC=CC=C3S2

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCOCCOCCN)NC(=O)C2=CC3=CC=CC=C3S2

>  <InChI Std. ID>
InChI=1S/C28H36N4O5S/c1-28(2,32-26(34)24-19-21-10-6-7-11-23(21)38-24)27(35)31-22(18-20-8-4-3-5-9-20)25(33)30-13-15-37-17-16-36-14-12-29/h3-11,19,22H,12-18,29H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-/m0/s1

>  <InChI Key>
BDKNKWVGMGUBOG-QFIPXVFZSA-N

