
 CHEMBL239917

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.5830   -0.7503   -0.4759 C   0  0  0  0  0
    1.2623   -2.1222   -0.7129 C   0  0  0  0  0
    2.4925   -1.9576   -1.5201 N   0  0  0  0  0
    3.4180   -0.9510   -0.9687 C   0  0  0  0  0
    2.6784    0.3895   -0.7413 C   0  0  0  0  0
    1.4540    0.3102    0.0902 N   0  0  0  0  0
    1.7186    0.0761    1.5168 C   0  0  0  0  0
    2.3709    1.2891    2.1944 C   0  0  0  0  0
    2.4653    1.0930    3.7088 C   0  0  0  0  0
    3.1462    2.2861    4.3805 C   0  0  0  0  0
    3.2349    2.1162    5.8125 N   0  0  0  0  0
    2.2494    2.5423    6.7083 C   0  0  0  0  0
    1.2139    3.1338    6.4370 O   0  0  0  0  0
    2.6936    2.1273    8.1122 C   0  0  0  0  0
    3.9837    1.4141    7.8467 C   0  0  0  0  0
    4.8398    0.7975    8.7419 C   0  0  0  0  0
    5.9893    0.1875    8.2345 C   0  0  0  0  0
    6.2613    0.2025    6.8553 C   0  0  0  0  0
    5.3888    0.8293    5.9608 C   0  0  0  0  0
    4.2569    1.4303    6.4788 C   0  0  0  0  0
    3.0114   -3.1252   -2.0841 C   0  0  0  0  0
    2.2164   -3.8865   -2.9592 C   0  0  0  0  0
    2.7036   -5.0370   -3.5894 C   0  0  0  0  0
    4.0088   -5.4483   -3.3524 C   0  0  0  0  0
    4.8234   -4.7184   -2.4944 C   0  0  0  0  0
    4.3268   -3.5657   -1.8721 C   0  0  0  0  0
    4.6214   -6.8546   -4.1315 Cl  0  0  0  0  0
    0.2045   -0.3847   -1.4400 H   0  0  0  0  0
   -0.3051   -0.8853    0.1532 H   0  0  0  0  0
    0.5320   -2.7713   -1.2082 H   0  0  0  0  0
    1.5144   -2.5898    0.2473 H   0  0  0  0  0
    3.8519   -1.3051   -0.0259 H   0  0  0  0  0
    4.2376   -0.7630   -1.6726 H   0  0  0  0  0
    3.3785    1.1302   -0.3419 H   0  0  0  0  0
    2.3799    0.7841   -1.7225 H   0  0  0  0  0
    2.3331   -0.8169    1.6791 H   0  0  0  0  0
    0.7620   -0.1042    2.0240 H   0  0  0  0  0
    1.7859    2.1925    1.9817 H   0  0  0  0  0
    3.3793    1.4522    1.7990 H   0  0  0  0  0
    3.0223    0.1735    3.9277 H   0  0  0  0  0
    1.4601    0.9588    4.1287 H   0  0  0  0  0
    2.5640    3.1936    4.1810 H   0  0  0  0  0
    4.1486    2.4524    3.9715 H   0  0  0  0  0
    1.9506    1.4540    8.5470 H   0  0  0  0  0
    2.8495    3.0175    8.7266 H   0  0  0  0  0
    4.6290    0.7839    9.8065 H   0  0  0  0  0
    6.6823   -0.3056    8.9127 H   0  0  0  0  0
    7.1624   -0.2792    6.4823 H   0  0  0  0  0
    5.6084    0.8350    4.9002 H   0  0  0  0  0
    1.2067   -3.5601   -3.1958 H   0  0  0  0  0
    2.0631   -5.5896   -4.2703 H   0  0  0  0  0
    5.8457   -5.0328   -2.3069 H   0  0  0  0  0
    4.9948   -3.0270   -1.2072 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 29  1  0  0  0
  2  3  1  0  0  0
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  2 31  1  0  0  0
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  3 21  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 14 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL239917

>  <PubChem CID>
23653176

>  <Formula>
C22H26ClN3O

>  <Molecular Weight>
383.920000

>  <IUPAC Name>
1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3H-indol-2-one

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CCCCN2C(=O)CC3=CC=CC=C32)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCCN2C(=O)CC3=CC=CC=C32)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H26ClN3O/c23-19-7-9-20(10-8-19)25-15-13-24(14-16-25)11-3-4-12-26-21-6-2-1-5-18(21)17-22(26)27/h1-2,5-10H,3-4,11-17H2

>  <InChI Key>
AEVXOGLKVVRZCX-UHFFFAOYSA-N

