
 CHEMBL2208420

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.8465    1.3053   -0.6000 C   0  0  0  0  0
   -0.6717    1.1846   -0.5152 C   0  0  0  0  0
   -1.1620   -0.1068   -1.0163 N   0  0  0  0  0
   -0.4811   -1.2429   -0.3623 C   0  0  0  0  0
    1.0475   -1.1456   -0.4154 C   0  0  0  0  0
    1.5339    0.1829    0.1727 C   0  0  0  0  0
    1.1640    0.1694    1.5591 O   0  0  0  0  0
    1.8169    0.9590    2.4556 C   0  0  0  0  0
    2.6133    2.0620    2.1606 C   0  0  0  0  0
    3.1690    2.8253    3.1966 C   0  0  0  0  0
    2.9514    2.4672    4.5316 C   0  0  0  0  0
    2.1685    1.3514    4.8266 C   0  0  0  0  0
    1.5969    0.6104    3.7912 C   0  0  0  0  0
    3.6152    3.3581    5.8538 Cl  0  0  0  0  0
    4.1028    4.2125    2.7545 Cl  0  0  0  0  0
   -2.6204   -0.2483   -0.8170 C   0  0  0  0  0
   -3.4627    0.9011   -1.3790 C   0  0  0  0  0
   -4.9511    0.5947   -1.2515 C   0  0  0  0  0
   -5.6751    1.7489   -1.6782 O   0  0  0  0  0
   -7.0113    1.5975   -1.9201 C   0  0  0  0  0
   -7.6481    2.7399   -2.4128 C   0  0  0  0  0
   -9.0032    2.7138   -2.7444 C   0  0  0  0  0
   -9.7326    1.5371   -2.5858 C   0  0  0  0  0
   -9.1101    0.3930   -2.0801 C   0  0  0  0  0
   -7.7504    0.4286   -1.7354 C   0  0  0  0  0
   -9.8485   -0.8232   -1.9276 C   0  0  0  0  0
  -10.4352   -1.8169   -1.8073 N   0  0  0  0  0
    1.1637    1.2745   -1.6515 H   0  0  0  0  0
    1.1265    2.2909   -0.2162 H   0  0  0  0  0
   -1.0795    1.9961   -1.1275 H   0  0  0  0  0
   -1.0000    1.3543    0.5184 H   0  0  0  0  0
   -0.7972   -1.3284    0.6859 H   0  0  0  0  0
   -0.7790   -2.1746   -0.8595 H   0  0  0  0  0
    1.4689   -1.9823    0.1560 H   0  0  0  0  0
    1.3915   -1.2473   -1.4516 H   0  0  0  0  0
    2.6243    0.2341    0.0689 H   0  0  0  0  0
    2.8042    2.3650    1.1377 H   0  0  0  0  0
    1.9921    1.0551    5.8578 H   0  0  0  0  0
    0.9757   -0.2517    4.0270 H   0  0  0  0  0
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   -2.9426   -1.1795   -1.3008 H   0  0  0  0  0
   -3.2185    1.0803   -2.4336 H   0  0  0  0  0
   -3.2570    1.8392   -0.8494 H   0  0  0  0  0
   -5.2070    0.3780   -0.2071 H   0  0  0  0  0
   -5.1796   -0.2729   -1.8813 H   0  0  0  0  0
   -7.0777    3.6568   -2.5479 H   0  0  0  0  0
   -9.4832    3.6081   -3.1344 H   0  0  0  0  0
  -10.7858    1.5179   -2.8611 H   0  0  0  0  0
   -7.2942   -0.4714   -1.3339 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208420

>  <PubChem CID>
71450777

>  <Formula>
C21H22Cl2N2O2

>  <Molecular Weight>
405.319000

>  <IUPAC Name>
3-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propoxy]benzonitrile

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1OC2=CC(=C(C=C2)Cl)Cl)CCCOC3=CC=CC(=C3)C#N

>  <Isomeric SMILES>
C1CN(CCC1OC2=CC(=C(C=C2)Cl)Cl)CCCOC3=CC=CC(=C3)C#N

>  <InChI Std. ID>
InChI=1S/C21H22Cl2N2O2/c22-20-6-5-19(14-21(20)23)27-17-7-10-25(11-8-17)9-2-12-26-18-4-1-3-16(13-18)15-24/h1,3-6,13-14,17H,2,7-12H2

>  <InChI Key>
AMQPWRCXJRAWTN-UHFFFAOYSA-N

