
 CHEMBL356912

 59 63  0  0  0  0  0  0  0  0999 V2000
    0.5565    1.7083   -0.0054 C   0  0  0  0  0
   -0.9453    1.4303    0.1277 C   0  0  0  0  0
   -1.2155   -0.0226    0.1395 N   0  0  0  0  0
   -0.8574   -0.5860   -1.1809 C   0  0  0  0  0
    0.5596   -0.1799   -1.6037 C   0  0  0  0  0
    1.2832    0.4037   -0.3809 C   0  0  0  0  0
    1.1543   -0.5957    0.8137 C   0  0  0  0  0
   -0.3873   -0.6628    1.2292 C   0  0  0  0  0
   -0.9638   -2.0546    1.7441 C   0  0  0  0  0
   -0.0683   -2.8069    2.7443 C   0  0  0  0  0
   -0.0921   -4.2146    2.7520 C   0  0  0  0  0
    0.6762   -4.9404    3.6646 C   0  0  0  0  0
    1.4826   -4.2722    4.5823 C   0  0  0  0  0
    1.5053   -2.8799    4.6027 C   0  0  0  0  0
    0.7245   -2.1510    3.7011 C   0  0  0  0  0
   -2.4246   -1.9463    2.2679 C   0  0  0  0  0
   -2.7686   -2.1524    3.6181 C   0  0  0  0  0
   -4.0961   -2.0828    4.0520 C   0  0  0  0  0
   -5.1132   -1.7827    3.1529 C   0  0  0  0  0
   -4.7994   -1.5691    1.8134 C   0  0  0  0  0
   -3.4754   -1.6665    1.3776 C   0  0  0  0  0
    1.7988   -1.8878    0.5296 N   0  0  0  0  0
    3.2534   -1.7825    0.3536 C   0  0  0  0  0
    3.9440   -3.1248    0.2196 C   0  0  0  0  0
    3.5048   -4.2209    0.9829 C   0  0  0  0  0
    4.1470   -5.4599    0.9156 C   0  0  0  0  0
    5.2565   -5.6234    0.0943 C   0  0  0  0  0
    5.7299   -4.5443   -0.6494 C   0  0  0  0  0
    5.0868   -3.3024   -0.5809 C   0  0  0  0  0
    5.7770   -2.0123   -1.5046 Cl  0  0  0  0  0
    0.9581    2.1043    0.9353 H   0  0  0  0  0
    0.7248    2.4700   -0.7766 H   0  0  0  0  0
   -1.4931    1.9024   -0.6976 H   0  0  0  0  0
   -1.3341    1.8954    1.0413 H   0  0  0  0  0
   -1.5772   -0.2410   -1.9341 H   0  0  0  0  0
   -0.9534   -1.6778   -1.1699 H   0  0  0  0  0
    1.0955   -1.0420   -2.0139 H   0  0  0  0  0
    0.5148    0.5698   -2.4029 H   0  0  0  0  0
    2.3267    0.6355   -0.6148 H   0  0  0  0  0
    1.6759   -0.1487    1.6722 H   0  0  0  0  0
   -0.4903   -0.0005    2.1034 H   0  0  0  0  0
   -1.0176   -2.7083    0.8607 H   0  0  0  0  0
   -0.7226   -4.7525    2.0459 H   0  0  0  0  0
    0.6455   -6.0265    3.6546 H   0  0  0  0  0
    2.0894   -4.8359    5.2851 H   0  0  0  0  0
    2.1274   -2.3575    5.3232 H   0  0  0  0  0
    0.7427   -1.0665    3.7622 H   0  0  0  0  0
   -2.0155   -2.3922    4.3628 H   0  0  0  0  0
   -4.3337   -2.2681    5.0980 H   0  0  0  0  0
   -6.1432   -1.7194    3.4915 H   0  0  0  0  0
   -5.5876   -1.3284    1.1044 H   0  0  0  0  0
   -3.2746   -1.5089    0.3210 H   0  0  0  0  0
    1.3876   -2.3403   -0.2825 H   0  0  0  0  0
    3.7038   -1.2659    1.2102 H   0  0  0  0  0
    3.4441   -1.1909   -0.5434 H   0  0  0  0  0
    2.6520   -4.1078    1.6480 H   0  0  0  0  0
    3.7798   -6.2902    1.5131 H   0  0  0  0  0
    5.7604   -6.5854    0.0416 H   0  0  0  0  0
    6.6086   -4.6735   -1.2758 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL356912

>  <PubChem CID>
10202046

>  <Formula>
C27H29ClN2

>  <Molecular Weight>
416.993000

>  <IUPAC Name>
(2R,3R)-2-benzhydryl-N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

>  <XlogP>
6.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5Cl

>  <Isomeric SMILES>
C1CN2CCC1[C@H]([C@H]2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C27H29ClN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m1/s1

>  <InChI Key>
LURXNRSWKKLLDE-KAYWLYCHSA-N

