
 CHEMBL352181

 61 65  0  0  0  0  0  0  0  0999 V2000
   -1.0431   -0.1176    0.2686 C   0  0  0  0  0
   -0.0904    0.2165    1.4019 C   0  0  0  0  0
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    6.9687   -7.2395   -3.5644 N   0  0  0  0  0
    6.4660   -6.6909   -4.8388 C   0  0  0  0  0
    6.6475   -5.1673   -4.9733 C   0  0  0  0  0
    8.3658   -7.1059   -3.4790 N   0  0  0  0  0
    9.2542   -8.1336   -3.2049 C   0  0  0  0  0
   10.8789   -7.6822   -3.1132 S   0  0  0  0  0
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    7.3416  -11.4147   -3.5756 C   0  0  0  0  0
    7.7667  -10.0986   -3.7830 C   0  0  0  0  0
   -1.7836   -0.8646    0.5704 H   0  0  0  0  0
   -1.5797    0.7862   -0.0440 H   0  0  0  0  0
    0.0335   -0.6555    2.0565 H   0  0  0  0  0
   -0.4454    1.0526    2.0115 H   0  0  0  0  0
    1.1764    1.5454    0.2696 H   0  0  0  0  0
    2.0599    0.4439    1.3622 H   0  0  0  0  0
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   -0.3672   -1.6485   -1.1189 H   0  0  0  0  0
    1.9049    0.7452   -1.9592 H   0  0  0  0  0
    2.0990   -0.9858   -2.2114 H   0  0  0  0  0
    3.9196   -1.0474   -0.4848 H   0  0  0  0  0
    3.7610    0.6866   -0.2488 H   0  0  0  0  0
    4.6848    2.3887   -2.2880 H   0  0  0  0  0
    6.3136    1.9431   -4.1370 H   0  0  0  0  0
    4.7006   -2.7684   -2.1946 H   0  0  0  0  0
    7.6493   -2.6880   -5.3562 H   0  0  0  0  0
    7.5362   -0.2390   -5.4255 H   0  0  0  0  0
    5.9130   -4.5882   -1.6217 H   0  0  0  0  0
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    9.4808  -12.2929   -1.0891 H   0  0  0  0  0
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    6.5346  -11.8232   -4.1786 H   0  0  0  0  0
    7.2934   -9.5210   -4.5698 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
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 24 25  2  0  0  0
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 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL352181

>  <PubChem CID>
44376272

>  <Formula>
C26H30N4S

>  <Molecular Weight>
430.614000

>  <IUPAC Name>
N-[4-[3-(2-pyrrolidin-1-ylethyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]benzenecarbothioamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCN(C1)CCC2=CNC3=C2C=C(C=C3)C4=CCN(CC4)NC(=S)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CCN(C1)CCC2=CNC3=C2C=C(C=C3)C4=CCN(CC4)NC(=S)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C26H30N4S/c31-26(21-6-2-1-3-7-21)28-30-16-11-20(12-17-30)22-8-9-25-24(18-22)23(19-27-25)10-15-29-13-4-5-14-29/h1-3,6-9,11,18-19,27H,4-5,10,12-17H2,(H,28,31)

>  <InChI Key>
ACAQTMICMMVXHA-UHFFFAOYSA-N

