
 CHEMBL370884

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.9761   -0.5033    0.3000 C   0  0  0  0  0
    3.2840    0.1770    0.0549 C   0  0  0  0  0
    3.5685    1.5306   -0.1385 C   0  0  0  0  0
    4.9903    1.6382   -0.3144 C   0  0  0  0  0
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    6.8542    0.0987   -0.6820 C   0  0  0  0  0
    5.5056    0.3418   -0.3677 C   0  0  0  0  0
    4.4748   -0.5230   -0.0512 N   0  0  0  0  0
    4.6222   -1.9790    0.0615 C   0  0  0  0  0
    4.8448   -2.5028    1.5056 C   0  0  0  0  0
    4.6421   -4.0346    1.5578 C   0  0  0  0  0
    5.8114   -4.8077    0.9524 C   0  0  0  0  0
    7.1217   -4.3805    1.5995 C   0  0  0  0  0
    7.2905   -2.8657    1.5478 C   0  0  0  0  0
    6.1514   -2.1060    2.0806 N   0  0  0  0  0
    6.1362   -2.1233    3.5457 C   0  0  0  0  0
    2.5656    2.6071   -0.1876 C   0  0  0  0  0
    1.4949    2.5428    0.4100 O   0  0  0  0  0
    2.8096    3.7640   -1.0958 C   0  0  0  0  0
    3.2281    3.4887   -2.4119 C   0  0  0  0  0
    3.4666    4.5215   -3.3185 C   0  0  0  0  0
    3.2599    5.8408   -2.9343 C   0  0  0  0  0
    2.8233    6.1304   -1.6392 C   0  0  0  0  0
    2.5996    5.0967   -0.7133 C   0  0  0  0  0
    2.0446    5.6968    1.2194 I   0  0  0  0  0
    1.7680   -1.2320   -0.4906 H   0  0  0  0  0
    1.1365    0.1917    0.3139 H   0  0  0  0  0
    1.9884   -1.0233    1.2625 H   0  0  0  0  0
    5.5449    3.7451   -0.4021 H   0  0  0  0  0
    7.9187    3.3212   -0.8849 H   0  0  0  0  0
    8.7562    1.0077   -1.1058 H   0  0  0  0  0
    7.2426   -0.9059   -0.7740 H   0  0  0  0  0
    5.4231   -2.2877   -0.6202 H   0  0  0  0  0
    3.7062   -2.4155   -0.3578 H   0  0  0  0  0
    4.0507   -2.0515    2.1144 H   0  0  0  0  0
    3.7141   -4.3137    1.0434 H   0  0  0  0  0
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    5.6612   -5.8822    1.0911 H   0  0  0  0  0
    5.8566   -4.6291   -0.1271 H   0  0  0  0  0
    7.1569   -4.7321    2.6393 H   0  0  0  0  0
    7.9610   -4.8605    1.0781 H   0  0  0  0  0
    8.2135   -2.5761    2.0627 H   0  0  0  0  0
    7.4503   -2.5847    0.5054 H   0  0  0  0  0
    5.3320   -1.4893    3.9315 H   0  0  0  0  0
    7.0708   -1.7076    3.9408 H   0  0  0  0  0
    6.0094   -3.1271    3.9600 H   0  0  0  0  0
    3.3826    2.4599   -2.7418 H   0  0  0  0  0
    3.8109    4.2931   -4.3274 H   0  0  0  0  0
    3.4385    6.6496   -3.6398 H   0  0  0  0  0
    2.6672    7.1695   -1.3634 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 15 16  1  0  0  0
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 15 43  1  0  0  0
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 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
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 23 24  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL370884

>  <PubChem CID>
11532939

>  <Formula>
C23H25IN2O

>  <Molecular Weight>
472.370000

>  <IUPAC Name>
(2-iodophenyl)-[2-methyl-1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]methanone

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N1CC3CCCCN3C)C(=O)C4=CC=CC=C4I

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N1CC3CCCCN3C)C(=O)C4=CC=CC=C4I

>  <InChI Std. ID>
InChI=1S/C23H25IN2O/c1-16-22(23(27)18-10-3-5-12-20(18)24)19-11-4-6-13-21(19)26(16)15-17-9-7-8-14-25(17)2/h3-6,10-13,17H,7-9,14-15H2,1-2H3

>  <InChI Key>
FPYAVJFDESIWFK-UHFFFAOYSA-N

