
 CHEMBL513667

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.5863   -0.6792    2.2973 C   0  0  0  0  0
    3.5276   -0.3217    1.1641 C   0  0  0  0  0
    4.1266    0.9825    1.3537 N   0  0  0  0  0
    4.9103    1.5401    0.3599 C   0  0  0  0  0
    5.0101    1.0108   -0.7489 O   0  0  0  0  0
    5.5358    2.9270    0.6972 C   0  0  0  0  0
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    6.4175    4.5462   -1.1593 C   0  0  0  0  0
    5.3344    4.3812   -2.2279 C   0  0  0  0  0
    4.0899    4.9826   -1.6061 C   0  0  0  0  0
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    4.3059    3.9119    0.6721 C   0  0  0  0  0
    5.9172    5.5405   -0.1874 N   0  0  0  0  0
    6.2564    6.9485   -0.5709 C   0  0  0  0  0
    5.5138    7.9612    0.3173 C   0  0  0  0  0
    5.7411    7.9585    1.7117 C   0  0  0  0  0
    5.0563    8.8230    2.5673 C   0  0  0  0  0
    4.1353    9.7247    2.0497 C   0  0  0  0  0
    3.8944    9.7524    0.6779 C   0  0  0  0  0
    4.5661    8.8738   -0.1829 C   0  0  0  0  0
    4.1168    8.9513   -1.8505 Cl  0  0  0  0  0
    7.7844    7.2051   -0.5102 C   0  0  0  0  0
    8.5991    6.4783    0.3897 C   0  0  0  0  0
    9.9816    6.6678    0.4516 C   0  0  0  0  0
   10.5884    7.6102   -0.3681 C   0  0  0  0  0
    9.8093    8.3604   -1.2458 C   0  0  0  0  0
    8.4225    8.1626   -1.3204 C   0  0  0  0  0
    7.5729    9.1391   -2.4620 Cl  0  0  0  0  0
    6.2558    2.9120    2.0802 C   0  0  0  0  0
    6.2834    4.0463    2.9117 C   0  0  0  0  0
    6.9733    4.0461    4.1262 C   0  0  0  0  0
    7.6682    2.9118    4.5300 C   0  0  0  0  0
    7.6843    1.7859    3.7124 C   0  0  0  0  0
    6.9959    1.7883    2.4947 C   0  0  0  0  0
    2.1086   -1.6453    2.1053 H   0  0  0  0  0
    1.8039    0.0769    2.4112 H   0  0  0  0  0
    3.1274   -0.7472    3.2462 H   0  0  0  0  0
    2.9880   -0.3199    0.2104 H   0  0  0  0  0
    4.3356   -1.0586    1.0908 H   0  0  0  0  0
    4.2653    1.3178    2.3006 H   0  0  0  0  0
    6.8160    2.4352   -1.0595 H   0  0  0  0  0
    7.6188    3.3756    0.1455 H   0  0  0  0  0
    7.3660    4.8176   -1.6360 H   0  0  0  0  0
    5.5932    4.9354   -3.1372 H   0  0  0  0  0
    5.1742    3.3348   -2.5090 H   0  0  0  0  0
    3.8570    5.9346   -2.0951 H   0  0  0  0  0
    3.2161    4.3361   -1.7289 H   0  0  0  0  0
    3.8485    5.9752    0.3018 H   0  0  0  0  0
    4.0103    4.1836    1.6935 H   0  0  0  0  0
    3.4132    3.3985    0.2869 H   0  0  0  0  0
    5.9578    7.0720   -1.6157 H   0  0  0  0  0
    6.4525    7.2580    2.1444 H   0  0  0  0  0
    5.2421    8.7870    3.6385 H   0  0  0  0  0
    3.5997   10.4010    2.7108 H   0  0  0  0  0
    3.1668   10.4570    0.2816 H   0  0  0  0  0
    8.1568    5.7311    1.0474 H   0  0  0  0  0
   10.5792    6.0742    1.1381 H   0  0  0  0  0
   11.6634    7.7619   -0.3256 H   0  0  0  0  0
   10.2911    9.1011   -1.8803 H   0  0  0  0  0
    5.7862    4.9675    2.6176 H   0  0  0  0  0
    6.9765    4.9384    4.7474 H   0  0  0  0  0
    8.2106    2.9129    5.4714 H   0  0  0  0  0
    8.2464    0.9063    4.0151 H   0  0  0  0  0
    7.0602    0.9018    1.8665 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
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  6  1  0  0  0
  4  5  2  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 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 15 16  2  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 27 28  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL513667

>  <PubChem CID>
44574891

>  <Formula>
C29H30Cl2N2O

>  <Molecular Weight>
493.472000

>  <IUPAC Name>
8-[bis(2-chlorophenyl)methyl]-N-ethyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C29H30Cl2N2O/c1-2-32-28(34)29(20-10-4-3-5-11-20)18-21-16-17-22(19-29)33(21)27(23-12-6-8-14-25(23)30)24-13-7-9-15-26(24)31/h3-15,21-22,27H,2,16-19H2,1H3,(H,32,34)

>  <InChI Key>
AXCDKMXPAYZRJH-UHFFFAOYSA-N

