
 CHEMBL387217

 52 57  0  0  0  0  0  0  0  0999 V2000
    3.0785   -1.9018   -0.3764 C   0  0  0  0  0
    1.8434   -1.0850    0.0084 C   0  0  0  0  0
    0.6192   -1.5035   -0.8098 C   0  0  0  0  0
    0.4051   -2.9563   -0.7007 N   0  0  0  0  0
    1.5518   -3.7445   -1.1655 C   0  0  0  0  0
    2.7906   -3.4032   -0.3358 C   0  0  0  0  0
   -0.3413   -3.3767    0.3601 C   0  0  0  0  0
   -0.9329   -2.6450    1.2799 N   0  0  0  0  0
   -1.5375   -3.5294    2.1372 C   0  0  0  0  0
   -1.3418   -4.8328    1.7180 C   0  0  0  0  0
   -0.6065   -4.7073    0.5698 N   0  0  0  0  0
   -1.8383   -5.9488    2.3990 C   0  0  0  0  0
   -2.5531   -5.7215    3.5903 C   0  0  0  0  0
   -2.7626   -4.3985    4.0256 C   0  0  0  0  0
   -2.2733   -3.2953    3.3044 C   0  0  0  0  0
   -3.0438   -6.8286    4.3608 N   0  0  0  0  0
   -3.0030   -6.7678    5.7526 C   0  0  0  0  0
   -3.3876   -7.6708    6.6048 N   0  0  0  0  0
   -3.9025   -8.8217    6.0069 C   0  0  0  0  0
   -3.9818   -8.9767    4.6563 C   0  0  0  0  0
   -3.5512   -7.9763    3.7198 C   0  0  0  0  0
   -3.6593   -8.1097    2.5016 O   0  0  0  0  0
   -4.6609  -10.4668    4.2249 S   0  0  0  0  0
   -4.8744  -10.9208    5.8786 C   0  0  0  0  0
   -4.3906   -9.9334    6.7265 C   0  0  0  0  0
   -5.4739  -12.2189    6.2227 C   0  0  0  0  0
   -4.9670  -12.9627    7.3004 C   0  0  0  0  0
   -5.5299  -14.1948    7.6494 C   0  0  0  0  0
   -6.6086  -14.6938    6.9249 C   0  0  0  0  0
   -7.1312  -13.9702    5.8570 C   0  0  0  0  0
   -6.5676  -12.7376    5.5098 C   0  0  0  0  0
   -7.3008  -16.2089    7.3522 Cl  0  0  0  0  0
    3.3970   -1.6222   -1.3882 H   0  0  0  0  0
    3.9081   -1.6633    0.2983 H   0  0  0  0  0
    2.0438   -0.0189   -0.1453 H   0  0  0  0  0
    1.6408   -1.2228    1.0775 H   0  0  0  0  0
   -0.2651   -0.9355   -0.4983 H   0  0  0  0  0
    0.7829   -1.2533   -1.8660 H   0  0  0  0  0
    1.3620   -4.8226   -1.1333 H   0  0  0  0  0
    1.7398   -3.5067   -2.2202 H   0  0  0  0  0
    2.6401   -3.7158    0.7050 H   0  0  0  0  0
    3.6564   -3.9564   -0.7164 H   0  0  0  0  0
   -0.3177   -5.4600   -0.0317 H   0  0  0  0  0
   -1.6308   -6.9474    2.0289 H   0  0  0  0  0
   -3.3554   -4.1867    4.9133 H   0  0  0  0  0
   -2.4570   -2.2790    3.6361 H   0  0  0  0  0
   -2.5543   -5.8481    6.1599 H   0  0  0  0  0
   -4.4091  -10.0010    7.8068 H   0  0  0  0  0
   -4.1185  -12.5954    7.8740 H   0  0  0  0  0
   -5.1201  -14.7570    8.4841 H   0  0  0  0  0
   -7.9758  -14.3535    5.2906 H   0  0  0  0  0
   -7.0048  -12.1851    4.6806 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 51  1  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL387217

>  <PubChem CID>
44417066

>  <Formula>
C24H20ClN5OS

>  <Molecular Weight>
461.968000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-(2-piperidin-1-yl-3H-benzimidazol-5-yl)thieno[3,2-d]pyrimidin-4-one

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(CC1)C2=NC3=C(N2)C=C(C=C3)N4C=NC5=C(C4=O)SC(=C5)C6=CC=C(C=C6)Cl

>  <Isomeric SMILES>
C1CCN(CC1)C2=NC3=C(N2)C=C(C=C3)N4C=NC5=C(C4=O)SC(=C5)C6=CC=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C24H20ClN5OS/c25-16-6-4-15(5-7-16)21-13-20-22(32-21)23(31)30(14-26-20)17-8-9-18-19(12-17)28-24(27-18)29-10-2-1-3-11-29/h4-9,12-14H,1-3,10-11H2,(H,27,28)

>  <InChI Key>
ACMBTHUEHVRJAL-UHFFFAOYSA-N

