
 MLS000577677

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    0.9666    2.4378   -1.3835 C   0  0  0  0  0
    4.2838    1.9255    0.1787 C   0  0  0  0  0
    4.9719    3.1081   -0.1345 C   0  0  0  0  0
    6.3727    3.1819   -0.1626 C   0  0  0  0  0
    7.1622    2.1037    0.2450 C   0  0  0  0  0
    6.5087    0.9236    0.5910 C   0  0  0  0  0
    5.1033    0.8397    0.5439 C   0  0  0  0  0
    8.6337    2.1479    0.2525 C   0  0  0  0  0
    9.3923    3.0364    0.9273 C   0  0  0  0  0
    8.8356    3.9951    1.8290 C   0  0  0  0  0
    8.4712    4.8185    2.5667 N   0  0  0  0  0
   10.8012    3.0181    0.6968 C   0  0  0  0  0
   11.6201    2.0292    0.3835 N   0  0  0  0  0
   12.8660    2.5968    0.2447 C   0  0  0  0  0
   12.8070    3.9697    0.4345 C   0  0  0  0  0
   11.4917    4.2130    0.7300 N   0  0  0  0  0
   13.9142    4.8138    0.3252 C   0  0  0  0  0
   15.1483    4.2142    0.0226 C   0  0  0  0  0
   15.2358    2.8250   -0.1528 C   0  0  0  0  0
   14.1016    2.0045   -0.0497 C   0  0  0  0  0
   16.3718    5.0792   -0.0945 C   0  0  0  0  0
    6.9367    4.3715   -0.5596 O   0  0  0  0  0
    7.2177    4.3866   -1.9721 C   0  0  0  0  0
    6.0448    4.9997   -2.7340 C   0  0  0  0  0
    8.4651    5.2448   -2.1670 C   0  0  0  0  0
    1.5029    0.6169    2.9722 H   0  0  0  0  0
    1.3584    2.2666    2.3555 H   0  0  0  0  0
    2.9466    1.6335    2.8175 H   0  0  0  0  0
    1.1950    0.6155    0.5210 H   0  0  0  0  0
    2.6776   -0.1315    0.9672 H   0  0  0  0  0
    2.6716    3.5974   -1.0883 H   0  0  0  0  0
    1.6689    3.5177    0.3561 H   0  0  0  0  0
    1.3634    1.7908   -2.1726 H   0  0  0  0  0
    0.4816    3.2966   -1.8601 H   0  0  0  0  0
    0.1909    1.8893   -0.8437 H   0  0  0  0  0
    4.4451    4.0242   -0.3730 H   0  0  0  0  0
    7.0757    0.0438    0.8887 H   0  0  0  0  0
    4.6760   -0.1291    0.7815 H   0  0  0  0  0
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   17.2512    4.4966   -0.3875 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
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M  END

>  <Chemical Name>
MLS000577677

>  <PubChem CID>
5334290

>  <Formula>
C24H28N4O

>  <Molecular Weight>
388.515000

>  <IUPAC Name>
(Z)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)C1=CC(=C(C=C1)C=C(C#N)C2=NC3=C(N2)C=C(C=C3)C)OC(C)C

>  <Isomeric SMILES>
CCN(CC)C1=CC(=C(C=C1)/C=C(/C#N)\C2=NC3=C(N2)C=C(C=C3)C)OC(C)C

>  <InChI Std. ID>
InChI=1S/C24H28N4O/c1-6-28(7-2)20-10-9-18(23(14-20)29-16(3)4)13-19(15-25)24-26-21-11-8-17(5)12-22(21)27-24/h8-14,16H,6-7H2,1-5H3,(H,26,27)/b19-13-

>  <InChI Key>
CHSZSBKIAWWNAY-UYRXBGFRSA-N

