
 CHEMBL513303

 73 78  0  0  0  0  0  0  0  0999 V2000
    2.5113   -0.3499   -5.0531 C   0  0  0  0  0
    3.5983   -0.2891   -4.0225 C   0  0  0  0  0
    4.3728    0.8621   -3.8538 C   0  0  0  0  0
    5.4001    0.9144   -2.8977 C   0  0  0  0  0
    5.6822   -0.1968   -2.0823 C   0  0  0  0  0
    4.9072   -1.3598   -2.2903 C   0  0  0  0  0
    3.8823   -1.4066   -3.2382 C   0  0  0  0  0
    6.7845   -0.2067   -1.0025 C   0  0  0  0  0
    6.1336   -0.3465    0.3953 C   0  0  0  0  0
    5.8650   -1.6283    0.9312 C   0  0  0  0  0
    5.2397   -1.7957    2.1690 C   0  0  0  0  0
    4.8513   -0.6835    2.9029 C   0  0  0  0  0
    5.0979    0.5920    2.3995 C   0  0  0  0  0
    5.7342    0.7641    1.1612 C   0  0  0  0  0
    6.0069    2.3933    0.6635 Cl  0  0  0  0  0
    7.7808   -1.2750   -1.2672 N   0  0  0  0  0
    8.9133   -1.4045   -0.3360 C   0  0  0  0  0
    9.5940   -2.6401   -0.9365 C   0  0  0  0  0
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    8.4468   -1.2780   -2.5791 C   0  0  0  0  0
    9.3249   -0.0305   -2.8182 C   0  0  0  0  0
   10.3829    0.2139   -1.7185 C   0  0  0  0  0
    9.8356   -0.1700   -0.3273 C   0  0  0  0  0
   10.9037    1.6914   -1.7300 C   0  0  0  0  0
   11.9588    1.9674   -0.6429 C   0  0  0  0  0
   12.9662    2.8738   -1.3130 C   0  0  0  0  0
   12.9731    2.3356   -2.7255 C   0  0  0  0  0
   11.5632    2.0274   -3.0374 N   0  0  0  0  0
   10.8724    3.1805   -3.6582 C   0  0  0  0  0
   11.3653    3.5145   -5.0510 C   0  0  0  0  0
   10.9647    2.7466   -6.1527 C   0  0  0  0  0
   11.4158    3.0614   -7.4371 C   0  0  0  0  0
   12.2840    4.1354   -7.6305 C   0  0  0  0  0
   12.6937    4.9020   -6.5426 C   0  0  0  0  0
   12.2332    4.5976   -5.2610 C   0  0  0  0  0
   11.5171   -0.6254   -2.0105 O   0  0  0  0  0
    6.2906    2.3946   -2.8243 Cl  0  0  0  0  0
    2.2763    0.6447   -5.4459 H   0  0  0  0  0
    1.5934   -0.7558   -4.6149 H   0  0  0  0  0
    2.8214   -0.9853   -5.8889 H   0  0  0  0  0
    4.1775    1.7342   -4.4762 H   0  0  0  0  0
    5.1090   -2.2591   -1.7123 H   0  0  0  0  0
    3.3117   -2.3247   -3.3595 H   0  0  0  0  0
    7.3227    0.7415   -1.0196 H   0  0  0  0  0
    6.1567   -2.5210    0.3787 H   0  0  0  0  0
    5.0561   -2.7965    2.5528 H   0  0  0  0  0
    4.3592   -0.8065    3.8637 H   0  0  0  0  0
    4.7887    1.4584    2.9810 H   0  0  0  0  0
    8.6034   -1.6277    0.6893 H   0  0  0  0  0
    9.1497   -3.5566   -0.5269 H   0  0  0  0  0
   10.6685   -2.6831   -0.7334 H   0  0  0  0  0
   10.1841   -2.5568   -3.0519 H   0  0  0  0  0
    8.6885   -3.4340   -2.7255 H   0  0  0  0  0
    7.7440   -1.3974   -3.4102 H   0  0  0  0  0
    9.8180   -0.1436   -3.7927 H   0  0  0  0  0
    8.6755    0.8442   -2.8989 H   0  0  0  0  0
   10.6693   -0.3786    0.3550 H   0  0  0  0  0
    9.2831    0.6756    0.1011 H   0  0  0  0  0
   10.0492    2.3576   -1.5422 H   0  0  0  0  0
   12.4657    1.0508   -0.3210 H   0  0  0  0  0
   11.5219    2.4393    0.2434 H   0  0  0  0  0
   12.6271    3.9154   -1.2883 H   0  0  0  0  0
   13.9512    2.8197   -0.8395 H   0  0  0  0  0
   13.4675    3.0151   -3.4230 H   0  0  0  0  0
   13.5450    1.3991   -2.7590 H   0  0  0  0  0
   10.9313    4.0729   -3.0212 H   0  0  0  0  0
    9.8020    2.9529   -3.7515 H   0  0  0  0  0
   10.2928    1.9013   -6.0130 H   0  0  0  0  0
   11.0923    2.4651   -8.2866 H   0  0  0  0  0
   12.6399    4.3734   -8.6281 H   0  0  0  0  0
   13.3762    5.7349   -6.6908 H   0  0  0  0  0
   12.5636    5.2047   -4.4222 H   0  0  0  0  0
   11.9305   -0.2156   -2.7978 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 22 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 33 70  1  0  0  0
 34 35  2  0  0  0
 34 71  1  0  0  0
 35 72  1  0  0  0
 36 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL513303

>  <PubChem CID>
44574630

>  <Formula>
C32H36Cl2N2O

>  <Molecular Weight>
535.553000

>  <IUPAC Name>
3-(1-benzylpyrrolidin-2-yl)-8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C(C2=CC=CC=C2Cl)N3C4CCC3CC(C4)(C5CCCN5CC6=CC=CC=C6)O)Cl

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C(C2=CC=CC=C2Cl)N3C4CCC3CC(C4)(C5CCCN5CC6=CC=CC=C6)O)Cl

>  <InChI Std. ID>
InChI=1S/C32H36Cl2N2O/c1-22-13-16-27(29(34)18-22)31(26-10-5-6-11-28(26)33)36-24-14-15-25(36)20-32(37,19-24)30-12-7-17-35(30)21-23-8-3-2-4-9-23/h2-6,8-11,13,16,18,24-25,30-31,37H,7,12,14-15,17,19-21H2,1H3

>  <InChI Key>
AJROZQRQWUWULZ-UHFFFAOYSA-N

