
 methiothepin

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.8359    1.6911   -1.0728 C   0  0  0  0  0
    2.2906    1.7949   -1.1904 N   0  0  0  0  0
    2.9668    0.8231   -0.3066 C   0  0  0  0  0
    2.9585   -0.6371   -0.8183 C   0  0  0  0  0
    3.4717   -0.8097   -2.1964 N   0  0  0  0  0
    2.7335    0.1255   -3.0732 C   0  0  0  0  0
    2.7292    1.5975   -2.5869 C   0  0  0  0  0
    4.9459   -0.6616   -2.2972 C   0  0  0  0  0
    5.5566   -0.8572   -3.7110 C   0  0  0  0  0
    5.2012   -2.0639   -4.5569 C   0  0  0  0  0
    5.3019   -1.8658   -5.9578 C   0  0  0  0  0
    5.0205   -2.8803   -6.8711 C   0  0  0  0  0
    4.6427   -4.1281   -6.4060 C   0  0  0  0  0
    4.5585   -4.3498   -5.0315 C   0  0  0  0  0
    4.8442   -3.3374   -4.0881 C   0  0  0  0  0
    4.6213   -3.8770   -2.4045 S   0  0  0  0  0
    5.7324   -2.9354   -1.3933 C   0  0  0  0  0
    5.7494   -1.5357   -1.3396 C   0  0  0  0  0
    6.5661   -0.8962   -0.3784 C   0  0  0  0  0
    7.3566   -1.6255    0.5140 C   0  0  0  0  0
    7.3342   -3.0158    0.4509 C   0  0  0  0  0
    6.5290   -3.6613   -0.4923 C   0  0  0  0  0
    8.3018   -0.7563    1.7477 S   0  0  0  0  0
    9.9700   -1.3188    1.3227 C   0  0  0  0  0
    0.3499    2.4582   -1.6860 H   0  0  0  0  0
    0.5226    1.8778   -0.0397 H   0  0  0  0  0
    0.4444    0.7151   -1.3759 H   0  0  0  0  0
    2.5281    0.8582    0.6985 H   0  0  0  0  0
    4.0053    1.1522   -0.1774 H   0  0  0  0  0
    3.4917   -1.2762   -0.1062 H   0  0  0  0  0
    1.9276   -1.0145   -0.7978 H   0  0  0  0  0
    3.1007    0.0837   -4.1034 H   0  0  0  0  0
    1.6960   -0.2271   -3.1405 H   0  0  0  0  0
    3.7422    2.0072   -2.6809 H   0  0  0  0  0
    2.1128    2.2025   -3.2642 H   0  0  0  0  0
    5.1894    0.3770   -2.0365 H   0  0  0  0  0
    5.2979    0.0421   -4.2881 H   0  0  0  0  0
    6.6538   -0.8382   -3.6381 H   0  0  0  0  0
    5.6003   -0.8945   -6.3495 H   0  0  0  0  0
    5.0947   -2.6918   -7.9386 H   0  0  0  0  0
    4.4128   -4.9286   -7.1027 H   0  0  0  0  0
    4.2566   -5.3403   -4.6960 H   0  0  0  0  0
    6.5764    0.1915   -0.3200 H   0  0  0  0  0
    7.9104   -3.6143    1.1509 H   0  0  0  0  0
    6.5059   -4.7496   -0.4974 H   0  0  0  0  0
   10.6876   -0.8381    1.9918 H   0  0  0  0  0
   10.2142   -1.0409    0.2933 H   0  0  0  0  0
   10.0626   -2.4016    1.4403 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
methiothepin

>  <PubChem CID>
4106

>  <Formula>
C20H24N2S2

>  <Molecular Weight>
356.546000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

>  <Isomeric SMILES>
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

>  <InChI Std. ID>
InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3

>  <InChI Key>
RLJFTICUTYVZDG-UHFFFAOYSA-N

