
 CHEMBL402303

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.5351   -3.6258   -3.3953 C   0  0  0  0  0
    2.8166   -2.9815   -3.0696 N   0  0  0  0  0
    2.8756   -2.3855   -1.6993 C   0  0  0  0  0
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    1.1250   -3.1719   -0.2617 O   0  0  0  0  0
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    2.4521   -5.3640    0.7446 C   0  0  0  0  0
    2.4824   -6.7515    0.1092 C   0  0  0  0  0
    3.8918   -7.1369   -0.3454 C   0  0  0  0  0
    4.4869   -6.0372   -1.2512 C   0  0  0  0  0
    4.4819   -4.6484   -0.5321 C   0  0  0  0  0
    5.4817   -4.5751    0.6731 C   0  0  0  0  0
    5.6420   -3.2773    1.3666 N   0  0  0  0  0
    6.6960   -3.3825    2.3909 C   0  0  0  0  0
    6.4543   -2.2074    3.3260 C   0  0  0  0  0
    5.0226   -1.7742    3.0587 C   0  0  0  0  0
    4.4649   -2.8219    2.1084 C   0  0  0  0  0
    5.8133   -6.4124   -1.8916 C   0  0  0  0  0
    6.8114   -7.1298   -1.2153 C   0  0  0  0  0
    8.0100   -7.4604   -1.8532 C   0  0  0  0  0
    8.2254   -7.0862   -3.1771 C   0  0  0  0  0
    7.2464   -6.3726   -3.8625 C   0  0  0  0  0
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    3.3002   -2.0732   -4.0388 C   0  0  0  0  0
    4.6812   -1.8317   -4.1152 C   0  0  0  0  0
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    2.9976   -0.5123   -5.8957 C   0  0  0  0  0
    2.4706   -1.3948   -4.9458 C   0  0  0  0  0
    4.9567    0.8008   -7.1642 Cl  0  0  0  0  0
    6.9331   -0.7438   -5.0923 Cl  0  0  0  0  0
    1.5352   -4.0059   -4.4237 H   0  0  0  0  0
    0.6896   -2.9414   -3.2619 H   0  0  0  0  0
    1.3732   -4.4977   -2.7532 H   0  0  0  0  0
    2.2740   -1.4658   -1.6713 H   0  0  0  0  0
    3.8921   -2.0899   -1.4195 H   0  0  0  0  0
    1.4166   -5.0972    0.9771 H   0  0  0  0  0
    2.9914   -5.3796    1.6958 H   0  0  0  0  0
    2.1072   -7.4940    0.8224 H   0  0  0  0  0
    1.8106   -6.7683   -0.7578 H   0  0  0  0  0
    4.5178   -7.3097    0.5374 H   0  0  0  0  0
    3.8471   -8.0907   -0.8857 H   0  0  0  0  0
    3.7728   -5.9515   -2.0862 H   0  0  0  0  0
    4.8164   -3.9052   -1.2590 H   0  0  0  0  0
    6.4731   -4.8263    0.2790 H   0  0  0  0  0
    5.2379   -5.3506    1.4084 H   0  0  0  0  0
    7.6970   -3.3456    1.9497 H   0  0  0  0  0
    6.6083   -4.3158    2.9634 H   0  0  0  0  0
    6.5902   -2.5047    4.3717 H   0  0  0  0  0
    7.1445   -1.3830    3.1181 H   0  0  0  0  0
    4.4347   -1.7103    3.9801 H   0  0  0  0  0
    5.0171   -0.7839    2.5881 H   0  0  0  0  0
    4.0094   -3.6303    2.6909 H   0  0  0  0  0
    3.7098   -2.3672    1.4648 H   0  0  0  0  0
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    9.1550   -7.3503   -3.6743 H   0  0  0  0  0
    7.4092   -6.0818   -4.8972 H   0  0  0  0  0
    5.3005   -5.4753   -3.7800 H   0  0  0  0  0
    5.3505   -2.3557   -3.4366 H   0  0  0  0  0
    2.3244   -0.0008   -6.5800 H   0  0  0  0  0
    1.3917   -1.5243   -4.9249 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 24  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
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 10 18  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
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 25 60  1  0  0  0
 26 27  2  0  0  0
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 28 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL402303

>  <PubChem CID>
25067046

>  <Formula>
C25H31Cl2N3O

>  <Molecular Weight>
460.443000

>  <IUPAC Name>
2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(CC(=O)N1CCCC(C1CN2CCCC2)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CN(CC(=O)N1CCC[C@@H]([C@@H]1CN2CCCC2)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3/t21-,24+/m1/s1

>  <InChI Key>
HXWCQEQIPYCSAM-QPPBQGQZSA-N

