
 CHEMBL85602

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.2204    0.7752    0.6163 C   0  0  0  0  0
    1.6165    0.6455    0.9342 N   0  0  0  0  0
    2.2865   -0.5817    1.0087 C   0  0  0  0  0
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    3.5487   -0.3658    1.5447 C   0  0  0  0  0
    3.8222    1.1085    1.6917 C   0  0  0  0  0
    2.3923    1.6751    1.5003 C   0  0  0  0  0
    2.0322    2.8167    1.7440 O   0  0  0  0  0
    4.4534    1.2882    3.0731 C   0  0  0  0  0
    5.7273    0.4246    3.2012 C   0  0  0  0  0
    5.5286   -1.0787    2.8849 C   0  0  0  0  0
    4.7012    1.5739    0.5004 C   0  0  0  0  0
    5.1390    3.0425    0.5663 C   0  0  0  0  0
    5.9387    3.4262   -0.6843 C   0  0  0  0  0
    6.3015    4.9180   -0.6813 C   0  0  0  0  0
    7.1434    5.3195   -1.8240 N   0  0  0  0  0
    7.5540    6.7374   -1.6651 C   0  0  0  0  0
    8.5938    7.1749   -2.7196 C   0  0  0  0  0
    8.1653    6.6961   -4.0653 C   0  0  0  0  0
    7.1977    5.7310   -4.2532 C   0  0  0  0  0
    6.4381    5.1115   -3.1126 C   0  0  0  0  0
    7.0192    5.4535   -5.6445 C   0  0  0  0  0
    7.8522    6.2136   -6.4384 C   0  0  0  0  0
    8.8467    7.2574   -5.5141 S   0  0  0  0  0
   -0.0567    1.8314    0.5520 H   0  0  0  0  0
   -0.3734    0.3049    1.4058 H   0  0  0  0  0
    0.0149    0.2935   -0.3439 H   0  0  0  0  0
    0.8576   -2.0495    0.3298 H   0  0  0  0  0
    2.3512   -3.9467    0.9264 H   0  0  0  0  0
    4.5020   -3.5476    2.0824 H   0  0  0  0  0
    4.6920    2.3398    3.2656 H   0  0  0  0  0
    3.7432    0.9962    3.8592 H   0  0  0  0  0
    6.1412    0.5274    4.2115 H   0  0  0  0  0
    6.4969    0.8240    2.5291 H   0  0  0  0  0
    5.3837   -1.6028    3.8382 H   0  0  0  0  0
    6.4420   -1.4782    2.4297 H   0  0  0  0  0
    4.1513    1.4227   -0.4397 H   0  0  0  0  0
    5.5961    0.9439    0.4153 H   0  0  0  0  0
    5.7577    3.2171    1.4530 H   0  0  0  0  0
    4.2610    3.6927    0.6449 H   0  0  0  0  0
    5.3367    3.1835   -1.5669 H   0  0  0  0  0
    6.8529    2.8220   -0.7336 H   0  0  0  0  0
    6.8494    5.1223    0.2478 H   0  0  0  0  0
    5.3839    5.5203   -0.6494 H   0  0  0  0  0
    8.0042    6.8921   -0.6764 H   0  0  0  0  0
    6.6728    7.3915   -1.7223 H   0  0  0  0  0
    9.5702    6.7381   -2.4763 H   0  0  0  0  0
    8.6965    8.2657   -2.7011 H   0  0  0  0  0
    5.4317    5.5483   -3.0854 H   0  0  0  0  0
    6.3459    4.0389   -3.3164 H   0  0  0  0  0
    6.3142    4.7344   -6.0434 H   0  0  0  0  0
    7.9266    6.2075   -7.5168 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 29  1  0  0  0
  1 30  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7 14  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
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 17 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL85602

>  <PubChem CID>
11740526

>  <Formula>
C23H28N2OS

>  <Molecular Weight>
380.550000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=CC=CC3=C2C(C1=O)(CCC3)CCCCN4CCC5=C(C4)C=CS5

>  <Isomeric SMILES>
CN1C2=CC=CC3=C2C(C1=O)(CCC3)CCCCN4CCC5=C(C4)C=CS5

>  <InChI Std. ID>
InChI=1S/C23H28N2OS/c1-24-19-8-4-6-17-7-5-12-23(21(17)19,22(24)26)11-2-3-13-25-14-9-20-18(16-25)10-15-27-20/h4,6,8,10,15H,2-3,5,7,9,11-14,16H2,1H3

>  <InChI Key>
BETVPTZOBIULKH-UHFFFAOYSA-N

