
 CHEMBL1259079

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.0675   -1.2383    3.5365 C   0  0  0  0  0
    3.2817   -1.0536    2.6765 C   0  0  0  0  0
    4.0858    0.0817    2.7954 C   0  0  0  0  0
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    4.7543   -1.8629    0.9244 C   0  0  0  0  0
    3.6267   -2.0277    1.7367 C   0  0  0  0  0
    6.7608   -0.5544    0.1625 C   0  0  0  0  0
    7.0844    0.6978   -0.3927 C   0  0  0  0  0
    8.1748    0.8758   -1.2712 C   0  0  0  0  0
    9.0032   -0.2249   -1.5356 C   0  0  0  0  0
    8.7071   -1.4747   -0.9878 C   0  0  0  0  0
    7.5974   -1.6357   -0.1542 C   0  0  0  0  0
   10.4936   -0.0402   -2.4975 S   0  0  0  0  0
   11.4240    0.9858   -1.3621 C   0  0  0  0  0
   12.7094    0.5045   -1.0443 C   0  0  0  0  0
   13.5310    1.1725   -0.1389 C   0  0  0  0  0
   13.0809    2.3383    0.4630 C   0  0  0  0  0
   11.8159    2.8343    0.1489 C   0  0  0  0  0
   10.9602    2.1759   -0.7662 C   0  0  0  0  0
    9.6301    2.8818   -1.0237 C   0  0  0  0  0
    8.5064    2.2401   -1.8932 C   0  0  0  0  0
    7.2895    3.1096   -2.0524 N   0  0  0  0  0
    7.5810    4.4728   -2.5549 C   0  0  0  0  0
    8.0052    4.5419   -4.0435 C   0  0  0  0  0
    7.0611    3.9073   -4.9842 N   0  0  0  0  0
    6.6880    2.5681   -4.4897 C   0  0  0  0  0
    6.2988    2.5118   -2.9922 C   0  0  0  0  0
    5.8783    4.7398   -5.2023 C   0  0  0  0  0
    1.9157   -0.3853    4.2060 H   0  0  0  0  0
    2.1759   -2.1359    4.1538 H   0  0  0  0  0
    1.1741   -1.3367    2.9114 H   0  0  0  0  0
    3.8426    0.8569    3.5184 H   0  0  0  0  0
    5.8260    1.1311    2.1193 H   0  0  0  0  0
    4.9748   -2.6337    0.1891 H   0  0  0  0  0
    3.0170   -2.9216    1.6235 H   0  0  0  0  0
    6.4537    1.5569   -0.1671 H   0  0  0  0  0
    9.3481   -2.3301   -1.1867 H   0  0  0  0  0
    7.4082   -2.6202    0.2684 H   0  0  0  0  0
   13.0783   -0.4159   -1.4994 H   0  0  0  0  0
   14.5149    0.7779    0.0978 H   0  0  0  0  0
   13.7120    2.8651    1.1744 H   0  0  0  0  0
   11.4887    3.7565    0.6287 H   0  0  0  0  0
    9.1965    3.1257   -0.0427 H   0  0  0  0  0
    9.9265    3.8290   -1.4897 H   0  0  0  0  0
    8.9102    2.0849   -2.8986 H   0  0  0  0  0
    8.3198    4.9859   -1.9327 H   0  0  0  0  0
    6.6724    5.0754   -2.4214 H   0  0  0  0  0
    8.1696    5.5888   -4.3278 H   0  0  0  0  0
    8.9810    4.0544   -4.1613 H   0  0  0  0  0
    5.8670    2.1581   -5.0917 H   0  0  0  0  0
    7.5348    1.8934   -4.6658 H   0  0  0  0  0
    5.3505    3.0476   -2.8518 H   0  0  0  0  0
    6.0642    1.4748   -2.7332 H   0  0  0  0  0
    5.2112    4.2705   -5.9344 H   0  0  0  0  0
    6.1675    5.7083   -5.6251 H   0  0  0  0  0
    5.3022    4.9248   -4.2902 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  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 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 22  1  0  0  0
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 11 12  1  0  0  0
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 20 21  1  0  0  0
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 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1259079

>  <PubChem CID>
49781678

>  <Formula>
C26H28N2S

>  <Molecular Weight>
400.584000

>  <IUPAC Name>
1-methyl-4-[3-(4-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=CC3=C(C=C2)SC4=CC=CC=C4CC3N5CCN(CC5)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=CC3=C(C=C2)SC4=CC=CC=C4CC3N5CCN(CC5)C

>  <InChI Std. ID>
InChI=1S/C26H28N2S/c1-19-7-9-20(10-8-19)21-11-12-26-23(17-21)24(28-15-13-27(2)14-16-28)18-22-5-3-4-6-25(22)29-26/h3-12,17,24H,13-16,18H2,1-2H3

>  <InChI Key>
ACJNHQLAGNWKBM-UHFFFAOYSA-N

