
 CHEMBL1836788

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.5228    2.4571   -0.7771 C   0  0  0  0  0
    0.1038    1.9001   -1.0311 C   0  0  0  0  0
    0.0239    1.0909   -2.2680 N   0  0  0  0  0
    1.1704    0.1816   -2.5122 C   0  0  0  0  0
    2.5313    0.8331   -2.1773 C   0  0  0  0  0
    2.6085    1.4540   -0.8310 N   0  0  0  0  0
    2.4945    0.4264    0.2222 C   0  0  0  0  0
    2.6518    0.9505    1.6577 C   0  0  0  0  0
    3.9683    1.6773    1.9420 C   0  0  0  0  0
    5.1916    0.7557    1.8290 C   0  0  0  0  0
    6.5239    1.4289    2.1614 C   0  0  0  0  0
    6.8442    2.6465    1.3370 C   0  0  0  0  0
    6.9252    2.7973   -0.0355 C   0  0  0  0  0
    7.2311    4.0656   -0.5368 C   0  0  0  0  0
    7.4522    5.1513    0.3314 C   0  0  0  0  0
    7.3714    4.9879    1.7167 C   0  0  0  0  0
    7.0678    3.7287    2.1864 C   0  0  0  0  0
    6.9146    3.3330    3.5061 N   0  0  0  0  0
    6.5685    1.9894    3.5979 C   0  0  0  0  0
    6.3450    1.3821    4.6303 O   0  0  0  0  0
   -1.2128    0.4129   -2.4048 C   0  0  0  0  0
   -2.4224    1.0873   -2.2158 C   0  0  0  0  0
   -3.6328    0.3965   -2.2935 C   0  0  0  0  0
   -3.6229   -0.9577   -2.5825 C   0  0  0  0  0
   -2.3983   -1.5553   -2.7986 C   0  0  0  0  0
   -1.2171   -0.9027   -2.7230 N   0  0  0  0  0
    1.7351    3.2258   -1.5334 H   0  0  0  0  0
    1.5417    2.9954    0.1768 H   0  0  0  0  0
   -0.5649    2.7657   -1.1039 H   0  0  0  0  0
   -0.2143    1.3073   -0.1641 H   0  0  0  0  0
    1.0815   -0.7363   -1.9166 H   0  0  0  0  0
    1.1853   -0.1074   -3.5712 H   0  0  0  0  0
    3.3303    0.0894   -2.2875 H   0  0  0  0  0
    2.7483    1.6067   -2.9264 H   0  0  0  0  0
    3.2626   -0.3374    0.0517 H   0  0  0  0  0
    1.5372   -0.1045    0.1721 H   0  0  0  0  0
    2.5589    0.1009    2.3462 H   0  0  0  0  0
    1.8187    1.6200    1.9023 H   0  0  0  0  0
    3.9118    2.0833    2.9590 H   0  0  0  0  0
    4.0666    2.5354    1.2686 H   0  0  0  0  0
    5.2534    0.3523    0.8118 H   0  0  0  0  0
    5.0500   -0.1003    2.5011 H   0  0  0  0  0
    7.3472    0.7104    2.0669 H   0  0  0  0  0
    6.7437    1.9646   -0.7077 H   0  0  0  0  0
    7.2929    4.2172   -1.6123 H   0  0  0  0  0
    7.6834    6.1293   -0.0844 H   0  0  0  0  0
    7.5346    5.8237    2.3864 H   0  0  0  0  0
    7.0028    3.9296    4.3140 H   0  0  0  0  0
   -2.4420    2.1518   -2.0144 H   0  0  0  0  0
   -4.5709    0.9186   -2.1310 H   0  0  0  0  0
   -4.5411   -1.5290   -2.6475 H   0  0  0  0  0
   -2.3248   -2.6109   -3.0427 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
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 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1836788

>  <PubChem CID>
11667458

>  <Formula>
C21H26N4O

>  <Molecular Weight>
350.466000

>  <IUPAC Name>
3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCCCC2C3=CC=CC=C3NC2=O)C4=CC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CCCCC2C3=CC=CC=C3NC2=O)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C21H26N4O/c26-21-18(17-7-1-2-9-19(17)23-21)8-4-6-12-24-13-15-25(16-14-24)20-10-3-5-11-22-20/h1-3,5,7,9-11,18H,4,6,8,12-16H2,(H,23,26)

>  <InChI Key>
AHJOSYULWRUECL-UHFFFAOYSA-N

