
 CHEMBL1079622

 56 60  0  0  0  0  0  0  0  0999 V2000
   -0.3288    1.2634   -2.5876 C   0  0  0  0  0
    0.7776    1.1020   -1.5419 C   0  0  0  0  0
    1.1172   -0.3862   -1.3057 C   0  0  0  0  0
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    2.7086    1.2994   -3.0701 C   0  0  0  0  0
    2.0008    1.8517   -1.9026 N   0  0  0  0  0
    2.6930    2.4597   -0.8470 C   0  0  0  0  0
    2.3462    2.3357    0.3281 O   0  0  0  0  0
    3.8786    3.3185   -1.1238 C   0  0  0  0  0
    4.9060    3.3405   -0.1661 C   0  0  0  0  0
    5.9930    4.1929   -0.3910 C   0  0  0  0  0
    6.0894    5.0057   -1.5212 C   0  0  0  0  0
    5.0439    4.9837   -2.4644 C   0  0  0  0  0
    3.9346    4.1542   -2.2444 C   0  0  0  0  0
    7.3141    5.7192   -1.4177 C   0  0  0  0  0
    7.9201    5.3485   -0.2376 C   0  0  0  0  0
    7.1114    4.4293    0.3764 N   0  0  0  0  0
    1.9056   -2.3545   -2.6786 C   0  0  0  0  0
    2.8569   -2.8891   -3.2531 O   0  0  0  0  0
    0.7822   -3.2345   -2.2314 C   0  0  0  0  0
   -0.4873   -2.7761   -2.3773 N   0  0  0  0  0
   -1.4799   -3.6214   -2.0017 C   0  0  0  0  0
   -1.2970   -4.8998   -1.4644 C   0  0  0  0  0
    0.0328   -5.3201   -1.3280 C   0  0  0  0  0
    1.0825   -4.4960   -1.7357 C   0  0  0  0  0
   -2.4438   -5.7306   -1.0315 C   0  0  0  0  0
   -3.4258   -5.1516   -0.1967 C   0  0  0  0  0
   -4.5340   -5.8758    0.2519 C   0  0  0  0  0
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   -3.7344   -7.8108   -0.9294 C   0  0  0  0  0
   -2.6317   -7.0816   -1.3965 C   0  0  0  0  0
   -1.5660   -7.9169   -2.4770 Cl  0  0  0  0  0
   -0.5346    2.3232   -2.7695 H   0  0  0  0  0
   -1.2553    0.7944   -2.2370 H   0  0  0  0  0
   -0.0701    0.8034   -3.5456 H   0  0  0  0  0
    0.3745    1.5089   -0.6055 H   0  0  0  0  0
    0.2103   -0.9441   -1.0707 H   0  0  0  0  0
    1.7721   -0.4815   -0.4294 H   0  0  0  0  0
    3.8027   -0.3176   -2.1159 H   0  0  0  0  0
    3.4131   -0.6021   -3.8185 H   0  0  0  0  0
    3.6456    1.8221   -3.2676 H   0  0  0  0  0
    2.0653    1.4418   -3.9457 H   0  0  0  0  0
    4.8455    2.7281    0.7299 H   0  0  0  0  0
    5.0853    5.6202   -3.3435 H   0  0  0  0  0
    3.1104    4.1792   -2.9537 H   0  0  0  0  0
    7.7056    6.4391   -2.1256 H   0  0  0  0  0
    8.8490    5.6630    0.2190 H   0  0  0  0  0
    7.2980    3.9908    1.2683 H   0  0  0  0  0
   -2.4786   -3.2177   -2.1509 H   0  0  0  0  0
    0.2701   -6.2954   -0.9071 H   0  0  0  0  0
    2.1121   -4.8309   -1.6618 H   0  0  0  0  0
   -3.3320   -4.1144    0.1235 H   0  0  0  0  0
   -5.2755   -5.3965    0.8865 H   0  0  0  0  0
   -5.5417   -7.7785    0.2446 H   0  0  0  0  0
   -3.8621   -8.8528   -1.2122 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 10 11  2  0  0  0
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 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1079622

>  <PubChem CID>
46880770

>  <Formula>
C26H23ClN4O2

>  <Molecular Weight>
458.946000

>  <IUPAC Name>
[(2S)-4-[5-(2-chlorophenyl)pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CN(CCN1C(=O)C2=CC3=C(C=C2)C=CN3)C(=O)C4=NC=C(C=C4)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
C[C@H]1CN(CCN1C(=O)C2=CC3=C(C=C2)C=CN3)C(=O)C4=NC=C(C=C4)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C26H23ClN4O2/c1-17-16-30(12-13-31(17)25(32)19-7-6-18-10-11-28-24(18)14-19)26(33)23-9-8-20(15-29-23)21-4-2-3-5-22(21)27/h2-11,14-15,17,28H,12-13,16H2,1H3/t17-/m0/s1

>  <InChI Key>
AURAUMNYCSFCEU-KRWDZBQOSA-N

