
 CHEMBL173531

 64 68  0  0  0  0  0  0  0  0999 V2000
    8.6623    2.7203    9.4995 C   0  0  0  0  0
    8.1236    2.4258    8.1142 C   0  0  0  0  0
    9.0822    1.6352    7.4120 O   0  0  0  0  0
    8.6471    1.3454    6.0830 C   0  0  0  0  0
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    9.3195    0.1424    4.0361 N   0  0  0  0  0
    9.7349    0.8544    2.9475 C   0  0  0  0  0
    9.1718    0.3022    1.8066 C   0  0  0  0  0
    8.3861   -0.8301    2.2397 C   0  0  0  0  0
    8.4954   -0.8878    3.6427 C   0  0  0  0  0
    7.8362   -1.8633    4.4156 C   0  0  0  0  0
    7.0518   -2.8183    3.7682 C   0  0  0  0  0
    6.9383   -2.8153    2.3864 C   0  0  0  0  0
    7.6015   -1.8431    1.6335 C   0  0  0  0  0
    7.5233   -1.9121   -0.0716 Cl  0  0  0  0  0
    9.3724    0.8511    0.4535 C   0  0  0  0  0
    8.4510    0.9277   -0.3536 O   0  0  0  0  0
   10.7763    1.3603    0.0993 C   0  0  0  0  0
   11.5584    0.4688   -0.8056 N   0  0  0  0  0
   11.4489   -0.9463   -0.4412 C   0  0  0  0  0
   12.4670   -1.8873   -1.0836 C   0  0  0  0  0
   13.8774   -1.3193   -1.2647 C   0  0  0  0  0
   13.8459    0.1328   -1.7310 C   0  0  0  0  0
   12.9307    0.9877   -0.8755 C   0  0  0  0  0
   14.8555   -1.5817   -0.2053 N   0  0  0  0  0
   16.1350   -2.0724   -0.4622 C   0  0  0  0  0
   16.7817   -2.3350    0.6516 N   0  0  0  0  0
   15.9522   -1.9482    1.6670 C   0  0  0  0  0
   14.7542   -1.4280    1.1663 C   0  0  0  0  0
   13.8077   -0.9077    2.0511 C   0  0  0  0  0
   14.1068   -0.9995    3.4058 C   0  0  0  0  0
   15.2373   -1.5238    3.9136 N   0  0  0  0  0
   16.1715   -1.9914    3.0496 C   0  0  0  0  0
   16.7123   -2.2735   -1.8193 C   0  0  0  0  0
    7.9482    3.3146   10.0765 H   0  0  0  0  0
    9.6082    3.2685    9.4366 H   0  0  0  0  0
    8.8676    1.7906   10.0403 H   0  0  0  0  0
    7.9501    3.3634    7.5750 H   0  0  0  0  0
    7.1797    1.8751    8.1914 H   0  0  0  0  0
    8.5276    2.2829    5.5279 H   0  0  0  0  0
    7.6767    0.8366    6.1175 H   0  0  0  0  0
    9.8325   -0.4747    5.9563 H   0  0  0  0  0
   10.6647    0.9586    5.3903 H   0  0  0  0  0
   10.3711    1.7223    3.0748 H   0  0  0  0  0
    7.9287   -1.8868    5.4980 H   0  0  0  0  0
    6.5365   -3.5783    4.3519 H   0  0  0  0  0
    6.3411   -3.5766    1.8915 H   0  0  0  0  0
   11.3425    1.5446    1.0189 H   0  0  0  0  0
   10.6447    2.3374   -0.3837 H   0  0  0  0  0
   10.4598   -1.3002   -0.7584 H   0  0  0  0  0
   11.4614   -1.0968    0.6382 H   0  0  0  0  0
   12.4949   -2.8368   -0.5356 H   0  0  0  0  0
   12.0843   -2.1301   -2.0860 H   0  0  0  0  0
   14.2658   -1.8896   -2.1185 H   0  0  0  0  0
   14.8541    0.5643   -1.7410 H   0  0  0  0  0
   13.4853    0.1641   -2.7684 H   0  0  0  0  0
   13.3699    1.1011    0.1203 H   0  0  0  0  0
   12.9058    1.9927   -1.3154 H   0  0  0  0  0
   12.8977   -0.4266    1.7493 H   0  0  0  0  0
   13.4048   -0.6241    4.1477 H   0  0  0  0  0
   17.0846   -2.3848    3.4758 H   0  0  0  0  0
   16.6153   -1.3676   -2.4253 H   0  0  0  0  0
   16.2207   -3.1054   -2.3317 H   0  0  0  0  0
   17.7789   -2.5088   -1.7450 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
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 18 48  1  0  0  0
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 19 20  1  0  0  0
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 22 25  1  0  0  0
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 23 24  1  0  0  0
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 24 57  1  0  0  0
 24 58  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 34  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL173531

>  <PubChem CID>
10528709

>  <Formula>
C26H30ClN5O2

>  <Molecular Weight>
480.009000

>  <IUPAC Name>
1-[4-chloro-1-(2-ethoxyethyl)indol-3-yl]-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]ethanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOCCN1C=C(C2=C1C=CC=C2Cl)C(=O)CN3CCC(CC3)N4C(=NC5=C4C=CN=C5)C

>  <Isomeric SMILES>
CCOCCN1C=C(C2=C1C=CC=C2Cl)C(=O)CN3CCC(CC3)N4C(=NC5=C4C=CN=C5)C

>  <InChI Std. ID>
InChI=1S/C26H30ClN5O2/c1-3-34-14-13-31-16-20(26-21(27)5-4-6-24(26)31)25(33)17-30-11-8-19(9-12-30)32-18(2)29-22-15-28-10-7-23(22)32/h4-7,10,15-16,19H,3,8-9,11-14,17H2,1-2H3

>  <InChI Key>
DMQDLJIUWGIRMN-UHFFFAOYSA-N

