
 CHEMBL467314

 63 67  0  0  0  0  0  0  0  0999 V2000
    3.6572   -2.0778    0.6127 C   0  0  0  0  0
    3.7492   -0.6670    0.8991 N   0  0  0  0  0
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    5.3550    7.6331   -2.0255 C   0  0  0  0  0
    4.7763    7.0652   -3.5537 Cl  0  0  0  0  0
    8.3454    5.6921   -2.0636 C   0  0  0  0  0
    8.6126    6.0922   -3.3962 C   0  0  0  0  0
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    9.4592    5.4966   -1.2219 C   0  0  0  0  0
    9.3639    5.1040    0.4581 Cl  0  0  0  0  0
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    6.7279    0.9646    3.1930 C   0  0  0  0  0
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    7.8632    1.9686    5.0791 C   0  0  0  0  0
    7.7683    3.2091    4.4620 C   0  0  0  0  0
    7.1496    3.3237    3.2138 C   0  0  0  0  0
    3.8176   -2.2442   -0.4546 H   0  0  0  0  0
    2.6617   -2.4266    0.9010 H   0  0  0  0  0
    4.4180   -2.6141    1.1864 H   0  0  0  0  0
    3.1969   -0.3277    1.6710 H   0  0  0  0  0
    4.0424    1.4866    1.6348 H   0  0  0  0  0
    7.2647    1.2280   -0.1882 H   0  0  0  0  0
    7.9868    2.5901    0.5699 H   0  0  0  0  0
    7.7927    3.0527   -1.7429 H   0  0  0  0  0
    5.8214    2.9357   -3.0477 H   0  0  0  0  0
    5.4990    1.5886   -1.9543 H   0  0  0  0  0
    4.0663    4.0717   -2.2286 H   0  0  0  0  0
    3.7134    2.8077   -1.0484 H   0  0  0  0  0
    4.5784    5.2899   -0.2820 H   0  0  0  0  0
    5.4798    4.4752    1.7260 H   0  0  0  0  0
    4.0603    3.5740    1.3535 H   0  0  0  0  0
    6.3544    5.2473   -2.6007 H   0  0  0  0  0
    7.3611    6.9569    0.6376 H   0  0  0  0  0
    6.4525    9.1001    1.3945 H   0  0  0  0  0
    4.7992   10.3207    0.0021 H   0  0  0  0  0
    4.0936    9.3859   -2.1719 H   0  0  0  0  0
    7.7890    6.2911   -4.0813 H   0  0  0  0  0
   10.0813    6.5650   -4.9036 H   0  0  0  0  0
   12.0118    6.1210   -3.4074 H   0  0  0  0  0
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    6.3953    0.0492    2.7122 H   0  0  0  0  0
    7.4688   -0.1355    4.8921 H   0  0  0  0  0
    8.3568    1.8747    6.0421 H   0  0  0  0  0
    8.1941    4.0898    4.9361 H   0  0  0  0  0
    7.1701    4.3048    2.7454 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
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 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL467314

>  <PubChem CID>
44574745

>  <Formula>
C28H29Cl2N3O

>  <Molecular Weight>
494.460000

>  <IUPAC Name>
1-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylurea

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CNC(=O)NC1(CC2CCC(C1)N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)C5=CC=CC=C5

>  <Isomeric SMILES>
CNC(=O)NC1(CC2CCC(C1)N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H29Cl2N3O/c1-31-27(34)32-28(19-9-3-2-4-10-19)17-20-15-16-21(18-28)33(20)26(22-11-5-7-13-24(22)29)23-12-6-8-14-25(23)30/h2-14,20-21,26H,15-18H2,1H3,(H2,31,32,34)

>  <InChI Key>
BLPNTGKZGRUNCM-UHFFFAOYSA-N

