
 CHEMBL512612

 62 66  0  0  0  0  0  0  0  0999 V2000
    5.2821   -1.9601    0.8895 C   0  0  0  0  0
    5.0994   -0.8396    1.7485 O   0  0  0  0  0
    5.3698    0.3834    1.2019 C   0  0  0  0  0
    5.5661    1.4156    2.1139 C   0  0  0  0  0
    5.8555    2.7121    1.6719 C   0  0  0  0  0
    5.9322    3.0297    0.2997 C   0  0  0  0  0
    5.7646    1.9600   -0.5957 C   0  0  0  0  0
    5.4616    0.6638   -0.1554 C   0  0  0  0  0
    6.2631    4.4881   -0.1443 C   0  0  0  0  0
    6.1681    4.7442   -1.6912 C   0  0  0  0  0
    4.7843    5.1852   -2.2187 C   0  0  0  0  0
    3.6454    4.2179   -1.8976 C   0  0  0  0  0
    3.1758    4.6341   -0.5092 C   0  0  0  0  0
    4.0210    5.8677   -0.1820 C   0  0  0  0  0
    5.3138    5.5127    0.5836 C   0  0  0  0  0
    4.4299    6.4354   -1.4943 N   0  0  0  0  0
    3.3015    7.1831   -2.1685 C   0  0  0  0  0
    2.8079    8.3840   -1.3369 C   0  0  0  0  0
    3.7131    9.3825   -0.9179 C   0  0  0  0  0
    3.2931   10.4903   -0.1765 C   0  0  0  0  0
    1.9593   10.6170    0.1907 C   0  0  0  0  0
    1.0486    9.6351   -0.1850 C   0  0  0  0  0
    1.4618    8.5301   -0.9426 C   0  0  0  0  0
    0.2350    7.3672   -1.3090 Cl  0  0  0  0  0
    3.6496    7.6031   -3.6128 C   0  0  0  0  0
    4.8348    8.3207   -3.8790 C   0  0  0  0  0
    5.1738    8.7258   -5.1735 C   0  0  0  0  0
    4.3463    8.4029   -6.2434 C   0  0  0  0  0
    3.1842    7.6729   -6.0140 C   0  0  0  0  0
    2.8321    7.2789   -4.7150 C   0  0  0  0  0
    1.3803    6.3511   -4.5772 Cl  0  0  0  0  0
    7.7472    4.7859    0.2617 C   0  0  0  0  0
    8.5426    3.9472    0.6738 O   0  0  0  0  0
    8.2014    6.0634    0.1067 N   0  0  0  0  0
    5.2031   -2.8656    1.4990 H   0  0  0  0  0
    6.2765   -1.9548    0.4302 H   0  0  0  0  0
    4.4965   -2.0015    0.1279 H   0  0  0  0  0
    5.5207    1.2087    3.1799 H   0  0  0  0  0
    6.0565    3.4667    2.4301 H   0  0  0  0  0
    5.8525    2.0905   -1.6689 H   0  0  0  0  0
    5.3037   -0.1030   -0.9067 H   0  0  0  0  0
    6.5342    3.8908   -2.2694 H   0  0  0  0  0
    6.8628    5.5487   -1.9736 H   0  0  0  0  0
    4.8819    5.3257   -3.3002 H   0  0  0  0  0
    2.8225    4.3442   -2.6110 H   0  0  0  0  0
    3.9222    3.1666   -1.9581 H   0  0  0  0  0
    2.1111    4.8913   -0.5458 H   0  0  0  0  0
    3.2810    3.8330    0.2275 H   0  0  0  0  0
    3.4604    6.5743    0.4389 H   0  0  0  0  0
    5.8393    6.4582    0.7675 H   0  0  0  0  0
    5.0300    5.1688    1.5838 H   0  0  0  0  0
    2.4711    6.4842   -2.2334 H   0  0  0  0  0
    4.7693    9.3008   -1.1588 H   0  0  0  0  0
    4.0121   11.2501    0.1193 H   0  0  0  0  0
    1.6297   11.4722    0.7747 H   0  0  0  0  0
    0.0086    9.7299    0.1218 H   0  0  0  0  0
    5.5232    8.5621   -3.0740 H   0  0  0  0  0
    6.0859    9.2918   -5.3465 H   0  0  0  0  0
    4.6091    8.7091   -7.2523 H   0  0  0  0  0
    2.5508    7.4062   -6.8574 H   0  0  0  0  0
    7.6642    6.7957   -0.3365 H   0  0  0  0  0
    9.1732    6.2393    0.3297 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 49  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL512612

>  <PubChem CID>
44574850

>  <Formula>
C28H28Cl2N2O2

>  <Molecular Weight>
495.444000

>  <IUPAC Name>
8-[bis(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CC3CCC(C2)N3C(C4=CC=CC=C4Cl)C5=CC=CC=C5Cl)C(=O)N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(CC3CCC(C2)N3C(C4=CC=CC=C4Cl)C5=CC=CC=C5Cl)C(=O)N

>  <InChI Std. ID>
InChI=1S/C28H28Cl2N2O2/c1-34-21-14-10-18(11-15-21)28(27(31)33)16-19-12-13-20(17-28)32(19)26(22-6-2-4-8-24(22)29)23-7-3-5-9-25(23)30/h2-11,14-15,19-20,26H,12-13,16-17H2,1H3,(H2,31,33)

>  <InChI Key>
AXRTXOCKWKDAKF-UHFFFAOYSA-N

