
 CHEMBL2010843

 61 65  0  0  0  0  0  0  0  0999 V2000
    3.4814    0.6098    0.5045 C   0  0  0  0  0
    2.3153   -0.0734   -0.0515 N   0  0  0  0  0
    2.4317   -1.5210   -0.3390 C   0  0  0  0  0
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    3.2126   -3.2512   -1.9995 C   0  0  0  0  0
    3.0786   -1.7562   -1.7119 C   0  0  0  0  0
    5.3784   -3.7088   -0.9048 C   0  0  0  0  0
    6.1190   -4.0706   -2.1704 C   0  0  0  0  0
    6.3221   -3.2356   -3.1755 N   0  0  0  0  0
    6.9943   -3.8906   -4.1832 C   0  0  0  0  0
    7.3447   -5.1965   -3.9115 C   0  0  0  0  0
    6.7812   -5.6522   -2.3733 S   0  0  0  0  0
    8.0638   -6.1095   -4.8453 C   0  0  0  0  0
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    7.7076   -4.2367   -6.5498 C   0  0  0  0  0
    7.3304   -3.2107   -5.4665 C   0  0  0  0  0
    1.1609    0.5764   -0.4952 C   0  0  0  0  0
    0.2633   -0.0310   -1.0873 O   0  0  0  0  0
    1.0140    2.0741   -0.2606 C   0  0  0  0  0
    1.3915    2.9355   -1.4482 C   0  0  0  0  0
    2.3722    2.5536   -2.3742 C   0  0  0  0  0
    2.7030    3.3757   -3.4571 C   0  0  0  0  0
    2.0586    4.6063   -3.6240 C   0  0  0  0  0
    1.0937    5.0097   -2.6919 C   0  0  0  0  0
    0.7697    4.1815   -1.6129 C   0  0  0  0  0
    2.3660    5.4445   -4.7215 N   0  0  0  0  0
    3.2510    5.2451   -5.7518 C   0  0  0  0  0
    3.2258    6.2832   -6.5558 N   0  0  0  0  0
    2.3066    7.1444   -6.0207 N   0  0  0  0  0
    1.7782    6.6490   -4.9102 N   0  0  0  0  0
    3.4337    1.6932    0.4028 H   0  0  0  0  0
    4.3818    0.2747   -0.0178 H   0  0  0  0  0
    3.5571    0.3592    1.5660 H   0  0  0  0  0
    1.4128   -1.9276   -0.3917 H   0  0  0  0  0
    2.5991   -2.2452    1.6945 H   0  0  0  0  0
    4.1531   -1.9108    0.9518 H   0  0  0  0  0
    3.8275   -4.3421    1.1324 H   0  0  0  0  0
    2.2855   -4.2441    0.3230 H   0  0  0  0  0
    3.6709   -3.4016   -2.9831 H   0  0  0  0  0
    2.2062   -3.6809   -2.0974 H   0  0  0  0  0
    4.0616   -1.2719   -1.7643 H   0  0  0  0  0
    2.4711   -1.2904   -2.4969 H   0  0  0  0  0
    5.8271   -4.2698   -0.0745 H   0  0  0  0  0
    5.5695   -2.6504   -0.6918 H   0  0  0  0  0
    8.8570   -6.6595   -4.3270 H   0  0  0  0  0
    7.3546   -6.8444   -5.2444 H   0  0  0  0  0
    9.5939   -4.8139   -5.6715 H   0  0  0  0  0
    8.9583   -5.9936   -6.8156 H   0  0  0  0  0
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    8.1598   -3.7182   -7.4024 H   0  0  0  0  0
    6.4837   -2.6060   -5.8092 H   0  0  0  0  0
    8.1739   -2.5317   -5.2944 H   0  0  0  0  0
    1.5478    2.4016    0.6359 H   0  0  0  0  0
   -0.0497    2.2318   -0.0311 H   0  0  0  0  0
    2.8867    1.5991   -2.2824 H   0  0  0  0  0
    3.4607    3.0146   -4.1464 H   0  0  0  0  0
    0.5735    5.9615   -2.7903 H   0  0  0  0  0
    0.0107    4.5144   -0.9053 H   0  0  0  0  0
    3.8642    4.3668   -5.8712 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2010843

>  <PubChem CID>
70693585

>  <Formula>
C23H29N7OS

>  <Molecular Weight>
451.593000

>  <IUPAC Name>
N-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-2-[4-(tetrazol-1-yl)phenyl]acetamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C1CCN(CC1)CC2=NC3=C(S2)CCCC3)C(=O)CC4=CC=C(C=C4)N5C=NN=N5

>  <Isomeric SMILES>
CN(C1CCN(CC1)CC2=NC3=C(S2)CCCC3)C(=O)CC4=CC=C(C=C4)N5C=NN=N5

>  <InChI Std. ID>
InChI=1S/C23H29N7OS/c1-28(23(31)14-17-6-8-19(9-7-17)30-16-24-26-27-30)18-10-12-29(13-11-18)15-22-25-20-4-2-3-5-21(20)32-22/h6-9,16,18H,2-5,10-15H2,1H3

>  <InChI Key>
BIXKSWBUHPYYET-UHFFFAOYSA-N

