
 CHEMBL144262

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.0989    4.0939   -5.6008 C   0  0  0  0  0
    1.8031    4.4216   -5.0041 N   0  0  0  0  0
    0.7764    3.5126   -5.5184 C   0  0  0  0  0
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    3.1163    4.5598   -0.8574 N   0  0  0  0  0
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    4.5551    4.3281   -1.0997 C   0  0  0  0  0
    5.4804    5.3586   -0.4292 C   0  0  0  0  0
    6.9368    5.0923   -0.7405 C   0  0  0  0  0
    7.7995    4.3679    0.0699 C   0  0  0  0  0
    9.3852    4.3227   -0.5637 S   0  0  0  0  0
    8.9468    5.2024   -1.9687 C   0  0  0  0  0
    9.7906    5.5548   -3.0407 C   0  0  0  0  0
    9.2584    6.2570   -4.1233 C   0  0  0  0  0
    7.9172    6.6081   -4.1388 C   0  0  0  0  0
    7.0879    6.2698   -3.0659 C   0  0  0  0  0
    7.5955    5.5525   -1.9505 C   0  0  0  0  0
    7.5078    3.6498    1.3560 C   0  0  0  0  0
    7.6296    4.6075    2.4054 O   0  0  0  0  0
    7.4170    4.1530    3.6785 C   0  0  0  0  0
    7.5987    5.1124    4.6783 C   0  0  0  0  0
    7.4097    4.7864    6.0236 C   0  0  0  0  0
    7.0352    3.4905    6.3693 C   0  0  0  0  0
    6.8517    2.5248    5.3832 C   0  0  0  0  0
    7.0425    2.8551    4.0369 C   0  0  0  0  0
    6.7729    3.0399    8.1862 Br  0  0  0  0  0
    3.8808    4.7911   -5.2891 H   0  0  0  0  0
    3.0418    4.1800   -6.6917 H   0  0  0  0  0
    3.4272    3.0767   -5.3667 H   0  0  0  0  0
    0.7136    3.5873   -6.6094 H   0  0  0  0  0
   -0.2122    3.7825   -5.1321 H   0  0  0  0  0
    0.9760    2.4662   -5.2626 H   0  0  0  0  0
    0.7555    4.6557   -3.2179 H   0  0  0  0  0
    2.0910    6.6314   -3.4053 H   0  0  0  0  0
    3.5976    5.7337   -3.3945 H   0  0  0  0  0
    3.1524    6.6631   -1.1661 H   0  0  0  0  0
    1.5716    5.9491   -1.1274 H   0  0  0  0  0
    2.6751    2.4909   -0.8020 H   0  0  0  0  0
    1.2844    3.5368   -0.9102 H   0  0  0  0  0
    3.2571    2.8962   -3.1504 H   0  0  0  0  0
    1.5845    2.3771   -3.0237 H   0  0  0  0  0
    4.7791    4.2741   -2.1709 H   0  0  0  0  0
    4.8205    3.3437   -0.6904 H   0  0  0  0  0
    5.3202    5.3500    0.6558 H   0  0  0  0  0
    5.2444    6.3755   -0.7614 H   0  0  0  0  0
   10.8424    5.2805   -3.0286 H   0  0  0  0  0
    9.9014    6.5286   -4.9572 H   0  0  0  0  0
    7.5074    7.1522   -4.9881 H   0  0  0  0  0
    6.0414    6.5590   -3.0975 H   0  0  0  0  0
    8.2150    2.8238    1.5043 H   0  0  0  0  0
    6.4881    3.2465    1.3232 H   0  0  0  0  0
    7.8910    6.1242    4.4061 H   0  0  0  0  0
    7.5558    5.5465    6.7855 H   0  0  0  0  0
    6.5589    1.5118    5.6487 H   0  0  0  0  0
    6.8876    2.0751    3.2995 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 31  1  0  0  0
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  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
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  5 38  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
  7 10  1  0  0  0
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  8 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL144262

>  <PubChem CID>
44362801

>  <Formula>
C24H29BrN2OS

>  <Molecular Weight>
473.473000

>  <IUPAC Name>
1-[2-[2-[(4-bromophenoxy)methyl]-1-benzothiophen-3-yl]ethyl]-N,N-dimethylpiperidin-4-amine

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)C1CCN(CC1)CCC2=C(SC3=CC=CC=C32)COC4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CN(C)C1CCN(CC1)CCC2=C(SC3=CC=CC=C32)COC4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C24H29BrN2OS/c1-26(2)19-11-14-27(15-12-19)16-13-22-21-5-3-4-6-23(21)29-24(22)17-28-20-9-7-18(25)8-10-20/h3-10,19H,11-17H2,1-2H3

>  <InChI Key>
BTWNZYQCFVVOLW-UHFFFAOYSA-N

