
 CHEMBL253540

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.6411    3.3023    3.9704 C   0  0  0  0  0
    3.8787    2.9603    2.5688 N   0  0  0  0  0
    2.7357    3.3045    1.7085 C   0  0  0  0  0
    2.4528    4.7786    1.4957 C   0  0  0  0  0
    1.5576    5.4614    2.3340 C   0  0  0  0  0
    1.2776    6.8170    2.1296 C   0  0  0  0  0
    1.8973    7.5065    1.0828 C   0  0  0  0  0
    2.7869    6.8348    0.2409 C   0  0  0  0  0
    3.0563    5.4791    0.4413 C   0  0  0  0  0
    1.6021    9.1797    0.7698 Cl  0  0  0  0  0
    0.1528    7.5743    3.2009 Cl  0  0  0  0  0
    5.1918    3.4859    2.1355 C   0  0  0  0  0
    5.6346    3.0568    0.7182 C   0  0  0  0  0
    4.9645    2.3107    0.0031 O   0  0  0  0  0
    6.8468    3.5827    0.2569 N   0  0  0  0  0
    7.2116    3.3969   -1.1488 C   0  0  0  0  0
    7.3347    4.7425   -1.8585 C   0  0  0  0  0
    8.1849    5.7556   -1.0805 C   0  0  0  0  0
    7.7027    5.8715    0.3884 C   0  0  0  0  0
    7.7583    4.4536    1.0500 C   0  0  0  0  0
    9.1998    3.8435    1.1719 C   0  0  0  0  0
    9.3039    2.6280    2.0097 N   0  0  0  0  0
    8.6726    1.4361    1.4338 C   0  0  0  0  0
    9.2678    0.3066    2.2531 C   0  0  0  0  0
   10.6953    0.7505    2.5135 C   0  0  0  0  0
   10.7110    2.2460    2.2139 C   0  0  0  0  0
    8.2927    7.0576    1.1484 C   0  0  0  0  0
    8.7740    6.9721    2.4635 C   0  0  0  0  0
    9.2378    8.1060    3.1415 C   0  0  0  0  0
    9.2088    9.3541    2.5286 C   0  0  0  0  0
    8.7068    9.4720    1.2392 C   0  0  0  0  0
    8.2473    8.3388    0.5629 C   0  0  0  0  0
    4.4334    2.8897    4.6056 H   0  0  0  0  0
    2.7023    2.8652    4.3273 H   0  0  0  0  0
    3.6083    4.3843    4.1391 H   0  0  0  0  0
    1.8330    2.8356    2.1253 H   0  0  0  0  0
    2.8229    2.8225    0.7295 H   0  0  0  0  0
    1.0676    4.9279    3.1463 H   0  0  0  0  0
    3.2680    7.3590   -0.5813 H   0  0  0  0  0
    3.7327    4.9666   -0.2408 H   0  0  0  0  0
    5.9519    3.0922    2.8219 H   0  0  0  0  0
    5.1984    4.5802    2.1938 H   0  0  0  0  0
    6.4779    2.7787   -1.6751 H   0  0  0  0  0
    8.1610    2.8565   -1.1964 H   0  0  0  0  0
    7.7545    4.5966   -2.8601 H   0  0  0  0  0
    6.3301    5.1637   -1.9927 H   0  0  0  0  0
    9.2430    5.4707   -1.1150 H   0  0  0  0  0
    8.1155    6.7119   -1.6084 H   0  0  0  0  0
    6.6302    6.1241    0.3391 H   0  0  0  0  0
    7.3743    4.5453    2.0679 H   0  0  0  0  0
    9.8500    4.5994    1.6249 H   0  0  0  0  0
    9.6280    3.6450    0.1832 H   0  0  0  0  0
    8.9333    1.3036    0.3773 H   0  0  0  0  0
    7.5877    1.4325    1.5454 H   0  0  0  0  0
    8.7307    0.2005    3.2037 H   0  0  0  0  0
    9.2199   -0.6539    1.7303 H   0  0  0  0  0
   10.9868    0.5341    3.5461 H   0  0  0  0  0
   11.3883    0.2224    1.8485 H   0  0  0  0  0
   11.1543    2.8117    3.0396 H   0  0  0  0  0
   11.3169    2.4220    1.3159 H   0  0  0  0  0
    8.7895    6.0328    3.0092 H   0  0  0  0  0
    9.6099    8.0130    4.1591 H   0  0  0  0  0
    9.5597   10.2342    3.0607 H   0  0  0  0  0
    8.6564   10.4469    0.7609 H   0  0  0  0  0
    7.8232    8.4835   -0.4283 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253540

>  <PubChem CID>
44448732

>  <Formula>
C26H33Cl2N3O

>  <Molecular Weight>
474.470000

>  <IUPAC Name>
2-[(3,4-dichlorophenyl)methyl-methylamino]-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(CC1=CC(=C(C=C1)Cl)Cl)CC(=O)N2CCCC(C2CN3CCCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CN(CC1=CC(=C(C=C1)Cl)Cl)CC(=O)N2CCC[C@@H]([C@@H]2CN3CCCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H33Cl2N3O/c1-29(17-20-11-12-23(27)24(28)16-20)19-26(32)31-15-7-10-22(21-8-3-2-4-9-21)25(31)18-30-13-5-6-14-30/h2-4,8-9,11-12,16,22,25H,5-7,10,13-15,17-19H2,1H3/t22-,25+/m1/s1

>  <InChI Key>
CWLMBFMGQDVSMX-RDGATRHJSA-N

