
 CHEMBL123410

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.3449    0.4956   -1.4463 C   0  0  0  0  0
    2.6013    0.5670   -0.7294 N   0  0  0  0  0
    3.2381    1.7542   -0.4258 C   0  0  0  0  0
    2.8289    3.0885   -0.5898 C   0  0  0  0  0
    3.6974    4.1022   -0.1783 C   0  0  0  0  0
    4.9440    3.7985    0.3564 C   0  0  0  0  0
    5.3473    2.4672    0.5034 C   0  0  0  0  0
    4.4761    1.4218    0.1240 C   0  0  0  0  0
    4.5438   -0.0097    0.2097 C   0  0  0  0  0
    3.3051   -0.4978   -0.2052 C   0  0  0  0  0
    2.7137   -1.8621   -0.0194 C   0  0  0  0  0
    2.4529   -2.4380   -1.2970 O   0  0  0  0  0
    1.8839   -3.6899   -1.2832 C   0  0  0  0  0
    2.0006   -4.4615   -2.4509 C   0  0  0  0  0
    1.4462   -5.7433   -2.5226 C   0  0  0  0  0
    0.7566   -6.2562   -1.4288 C   0  0  0  0  0
    0.6124   -5.4996   -0.2700 C   0  0  0  0  0
    1.1730   -4.2202   -0.1973 C   0  0  0  0  0
    0.0713   -7.8325   -1.5074 Cl  0  0  0  0  0
    2.8437   -3.8676   -3.8390 Cl  0  0  0  0  0
    5.7172   -0.7942    0.7292 C   0  0  0  0  0
    5.3562   -1.6262    1.8904 N   0  0  0  0  0
    4.9881   -0.8159    3.0616 C   0  0  0  0  0
    4.5516   -1.7176    4.2187 C   0  0  0  0  0
    5.6388   -2.7207    4.5852 C   0  0  0  0  0
    6.1056   -3.4800    3.3494 C   0  0  0  0  0
    6.4759   -2.5249    2.2151 C   0  0  0  0  0
    1.2549   -0.4607   -1.9605 H   0  0  0  0  0
    1.3214    1.2854   -2.2031 H   0  0  0  0  0
    0.5335    0.6262   -0.7280 H   0  0  0  0  0
    1.8578    3.3370   -1.0051 H   0  0  0  0  0
    3.3929    5.1414   -0.2776 H   0  0  0  0  0
    5.6070    4.5990    0.6730 H   0  0  0  0  0
    6.3170    2.2465    0.9394 H   0  0  0  0  0
    1.7858   -1.7286    0.5492 H   0  0  0  0  0
    3.3858   -2.5202    0.5376 H   0  0  0  0  0
    1.5533   -6.3359   -3.4268 H   0  0  0  0  0
    0.0637   -5.8952    0.5816 H   0  0  0  0  0
    1.0219   -3.6658    0.7238 H   0  0  0  0  0
    6.5574   -0.1326    0.9721 H   0  0  0  0  0
    6.0525   -1.4381   -0.0953 H   0  0  0  0  0
    4.1453   -0.1548    2.8308 H   0  0  0  0  0
    5.8249   -0.1796    3.3780 H   0  0  0  0  0
    4.3042   -1.1048    5.0927 H   0  0  0  0  0
    3.6374   -2.2566    3.9374 H   0  0  0  0  0
    6.4887   -2.1905    5.0317 H   0  0  0  0  0
    5.2648   -3.4229    5.3381 H   0  0  0  0  0
    6.9694   -4.1046    3.6040 H   0  0  0  0  0
    5.3099   -4.1567    3.0127 H   0  0  0  0  0
    7.3703   -1.9505    2.4922 H   0  0  0  0  0
    6.7377   -3.1296    1.3381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
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 25 47  1  0  0  0
 26 27  1  0  0  0
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 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL123410

>  <PubChem CID>
10692519

>  <Formula>
C22H24Cl2N2O

>  <Molecular Weight>
403.347000

>  <IUPAC Name>
2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=C1COC3=C(C=C(C=C3)Cl)Cl)CN4CCCCC4

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=C1COC3=C(C=C(C=C3)Cl)Cl)CN4CCCCC4

>  <InChI Std. ID>
InChI=1S/C22H24Cl2N2O/c1-25-20-8-4-3-7-17(20)18(14-26-11-5-2-6-12-26)21(25)15-27-22-10-9-16(23)13-19(22)24/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3

>  <InChI Key>
CBTXBKZASCULII-UHFFFAOYSA-N

