
 CHEMBL181869

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.5645   -0.2674    0.1949 C   0  0  0  0  0
    2.0744    0.0350    0.1684 C   0  0  0  0  0
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    2.6634    1.1074   -1.9597 C   0  0  0  0  0
    2.2527    1.3614   -0.5753 C   0  0  0  0  0
    2.0309    2.4678   -0.1162 O   0  0  0  0  0
    2.2939    3.6299   -2.9065 Cl  0  0  0  0  0
    3.1226    2.3887   -5.7313 Cl  0  0  0  0  0
    3.8954   -0.5412   -5.5415 O   0  0  0  0  0
    5.2168   -0.1480   -5.9397 C   0  0  0  0  0
    6.2360   -1.1641   -5.4842 C   0  0  0  0  0
    6.5751   -2.2553   -6.2923 C   0  0  0  0  0
    7.5342   -3.1755   -5.8676 C   0  0  0  0  0
    8.1533   -3.0215   -4.6247 C   0  0  0  0  0
    7.8105   -1.9521   -3.7880 C   0  0  0  0  0
    6.8519   -1.0285   -4.2290 C   0  0  0  0  0
    8.4304   -1.7890   -2.4816 C   0  0  0  0  0
    9.5712   -2.3836   -2.0898 N   0  0  0  0  0
    9.6879   -1.8779   -0.8531 N   0  0  0  0  0
    8.7078   -1.0593   -0.4563 N   0  0  0  0  0
    7.8936   -0.9865   -1.4987 N   0  0  0  0  0
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    2.1619    1.0961    2.5635 C   0  0  0  0  0
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    2.6811   -1.2831    2.3264 C   0  0  0  0  0
    0.1556   -0.3293   -0.8211 H   0  0  0  0  0
   -0.0008    0.5203    0.7025 H   0  0  0  0  0
    0.3456   -1.2174    0.6909 H   0  0  0  0  0
    2.2349   -1.9041   -0.8879 H   0  0  0  0  0
    3.8045   -1.2331   -0.3810 H   0  0  0  0  0
    3.6370   -1.8421   -3.3497 H   0  0  0  0  0
    5.5045    0.8484   -5.5805 H   0  0  0  0  0
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    8.9002   -3.7479   -4.3101 H   0  0  0  0  0
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   10.4746   -2.0986   -0.2490 H   0  0  0  0  0
    3.7936    0.3191    1.4352 H   0  0  0  0  0
    1.0894    1.2578    2.4226 H   0  0  0  0  0
    2.6603    2.0666    2.4747 H   0  0  0  0  0
    3.4517    0.5944    4.2261 H   0  0  0  0  0
    1.7738    0.9252    4.7061 H   0  0  0  0  0
    2.4783   -1.6352    4.4773 H   0  0  0  0  0
    0.9905   -1.1263    3.6603 H   0  0  0  0  0
    3.7022   -1.6647    2.4493 H   0  0  0  0  0
    2.1133   -2.0632    1.8115 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
  1 34  1  0  0  0
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  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
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 14 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL181869

>  <PubChem CID>
11691077

>  <Formula>
C23H22Cl2N4O2

>  <Molecular Weight>
457.355000

>  <IUPAC Name>
6,7-dichloro-2-cyclopentyl-2-methyl-5-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]-3H-inden-1-one

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC3=CC=CC(=C3)C4=NNN=N4)C5CCCC5

>  <Isomeric SMILES>
CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC3=CC=CC(=C3)C4=NNN=N4)C5CCCC5

>  <InChI Std. ID>
InChI=1S/C23H22Cl2N4O2/c1-23(16-7-2-3-8-16)11-15-10-17(19(24)20(25)18(15)21(23)30)31-12-13-5-4-6-14(9-13)22-26-28-29-27-22/h4-6,9-10,16H,2-3,7-8,11-12H2,1H3,(H,26,27,28,29)

>  <InChI Key>
ATQAQBDNEQGMEP-UHFFFAOYSA-N

