
 CHEMBL1258383

 61 64  0  0  0  0  0  0  0  0999 V2000
    6.6422   -1.0558    2.3412 C   0  0  0  0  0
    5.6819   -0.6869    1.2500 C   0  0  0  0  0
    5.5939    0.6418    0.8104 C   0  0  0  0  0
    4.6695    1.0538   -0.1711 C   0  0  0  0  0
    3.8074    0.0745   -0.7120 C   0  0  0  0  0
    3.9074   -1.2615   -0.2805 C   0  0  0  0  0
    4.8255   -1.6363    0.6994 C   0  0  0  0  0
    2.7713    0.4102   -1.7512 C   0  0  0  0  0
    4.6107    2.3929   -0.6333 N   0  0  0  0  0
    5.3658    2.5486   -1.9021 C   0  0  0  0  0
    5.3794    4.0183   -2.3946 C   0  0  0  0  0
    5.8108    5.0134   -1.3804 N   0  0  0  0  0
    4.8944    4.8520   -0.2252 C   0  0  0  0  0
    4.8899    3.4344    0.3861 C   0  0  0  0  0
    7.2323    4.8050   -1.0458 C   0  0  0  0  0
    7.7909    5.7824   -0.0069 C   0  0  0  0  0
    9.2706    5.4861    0.2700 C   0  0  0  0  0
    9.8549    6.3651    1.3735 C   0  0  0  0  0
    9.9551    7.7434    0.9594 N   0  0  0  0  0
    9.0027    8.6950    1.2597 C   0  0  0  0  0
    8.0578    8.4512    2.0081 O   0  0  0  0  0
    9.1991    9.9954    0.6352 C   0  0  0  0  0
    8.4771   11.1454    0.8813 C   0  0  0  0  0
    8.9274   12.2751    0.1222 C   0  0  0  0  0
    8.4785   13.6170    0.1128 C   0  0  0  0  0
    9.0846   14.5590   -0.7239 C   0  0  0  0  0
   10.1264   14.1853   -1.5617 C   0  0  0  0  0
   10.5873   12.8674   -1.5769 C   0  0  0  0  0
    9.9818   11.9255   -0.7232 C   0  0  0  0  0
   10.3944   10.2652   -0.5562 S   0  0  0  0  0
    7.5597   -0.4610    2.2712 H   0  0  0  0  0
    6.9323   -2.1089    2.2719 H   0  0  0  0  0
    6.1812   -0.8804    3.3185 H   0  0  0  0  0
    6.2905    1.3515    1.2442 H   0  0  0  0  0
    3.2506   -2.0204   -0.7000 H   0  0  0  0  0
    4.8633   -2.6716    1.0283 H   0  0  0  0  0
    1.9947   -0.3616   -1.7969 H   0  0  0  0  0
    3.2305    0.4762   -2.7417 H   0  0  0  0  0
    2.2673    1.3523   -1.5150 H   0  0  0  0  0
    4.9114    1.9453   -2.6947 H   0  0  0  0  0
    6.3951    2.1894   -1.7798 H   0  0  0  0  0
    6.0117    4.1003   -3.2873 H   0  0  0  0  0
    4.3678    4.2886   -2.7278 H   0  0  0  0  0
    5.1193    5.5907    0.5518 H   0  0  0  0  0
    3.8762    5.0974   -0.5570 H   0  0  0  0  0
    5.8594    3.2878    0.8712 H   0  0  0  0  0
    4.1195    3.3894    1.1656 H   0  0  0  0  0
    7.8182    4.9301   -1.9660 H   0  0  0  0  0
    7.4257    3.7852   -0.6958 H   0  0  0  0  0
    7.2438    5.6977    0.9378 H   0  0  0  0  0
    7.6675    6.8068   -0.3744 H   0  0  0  0  0
    9.8501    5.6139   -0.6528 H   0  0  0  0  0
    9.3768    4.4373    0.5738 H   0  0  0  0  0
   10.8720    6.0323    1.6050 H   0  0  0  0  0
    9.2586    6.2866    2.2898 H   0  0  0  0  0
   10.6920    8.0073    0.3151 H   0  0  0  0  0
    7.6626   11.1789    1.5967 H   0  0  0  0  0
    7.6620   13.9203    0.7633 H   0  0  0  0  0
    8.7358   15.5887   -0.7168 H   0  0  0  0  0
   10.5905   14.9235   -2.2115 H   0  0  0  0  0
   11.4028   12.5772   -2.2331 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
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 22 23  2  0  0  0
 23 24  1  0  0  0
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 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258383

>  <PubChem CID>
49783039

>  <Formula>
C25H31N3OS

>  <Molecular Weight>
421.603000

>  <IUPAC Name>
N-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4S3

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C25H31N3OS/c1-19-9-10-20(2)22(17-19)28-15-13-27(14-16-28)12-6-5-11-26-25(29)24-18-21-7-3-4-8-23(21)30-24/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,26,29)

>  <InChI Key>
CEGIBPCCIZOPHK-UHFFFAOYSA-N

