
 CHEMBL84660

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.6250   -0.9867    0.0181 C   0  0  0  0  0
    3.1537   -0.1229    1.1522 C   0  0  0  0  0
    3.3543    1.2415    0.7292 N   0  0  0  0  0
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    1.2052    2.0930    1.1817 O   0  0  0  0  0
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    4.0878   -0.5356    1.5471 H   0  0  0  0  0
    2.4247   -0.1269    1.9708 H   0  0  0  0  0
    5.9975    0.1575    0.3506 H   0  0  0  0  0
    7.8933    1.6458   -0.2558 H   0  0  0  0  0
    7.5621    4.0889   -0.5083 H   0  0  0  0  0
    1.9481    5.3726    0.6225 H   0  0  0  0  0
    2.5850    4.5290    2.0030 H   0  0  0  0  0
    4.5770    5.5615    1.9190 H   0  0  0  0  0
    3.7483    6.7551    0.9424 H   0  0  0  0  0
    5.9878    6.0530    0.0217 H   0  0  0  0  0
    4.6836    5.7621   -1.1388 H   0  0  0  0  0
    2.7586    4.5390   -1.8059 H   0  0  0  0  0
    1.2274    3.9720   -1.1528 H   0  0  0  0  0
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    3.3725    2.1468   -2.3506 H   0  0  0  0  0
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    2.2695   -0.0698   -6.6183 H   0  0  0  0  0
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    0.7021   -0.6543   -8.3543 H   0  0  0  0  0
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    2.3178    4.4894   -8.8537 H   0  0  0  0  0
    1.3940    3.7456  -11.2061 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
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  2 33  1  0  0  0
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  3  4  1  0  0  0
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL84660

>  <PubChem CID>
18377388

>  <Formula>
C24H30N2OS

>  <Molecular Weight>
394.577000

>  <IUPAC Name>
2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1C2=CC=CC3=C2C(C1=O)(CCC3)CCCCN4CCC5=C(C4)C=CS5

>  <Isomeric SMILES>
CCN1C2=CC=CC3=C2C(C1=O)(CCC3)CCCCN4CCC5=C(C4)C=CS5

>  <InChI Std. ID>
InChI=1S/C24H30N2OS/c1-2-26-20-9-5-7-18-8-6-13-24(22(18)20,23(26)27)12-3-4-14-25-15-10-21-19(17-25)11-16-28-21/h5,7,9,11,16H,2-4,6,8,10,12-15,17H2,1H3

>  <InChI Key>
ACCXXSBGCCOECP-UHFFFAOYSA-N

