
 Dothiepin

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.5457    0.1847   -2.6528 C   0  0  0  0  0
    3.4461    0.0604   -1.5029 N   0  0  0  0  0
    4.3777   -1.0476   -1.7311 C   0  0  0  0  0
    4.1524    1.3389   -1.2809 C   0  0  0  0  0
    4.9941    1.3659    0.0080 C   0  0  0  0  0
    5.6463    2.7121    0.2188 C   0  0  0  0  0
    6.9645    3.0175    0.1860 C   0  0  0  0  0
    7.3046    4.4504    0.3037 C   0  0  0  0  0
    7.3107    5.0908    1.5483 C   0  0  0  0  0
    7.6853    6.4307    1.6416 C   0  0  0  0  0
    8.0591    7.1317    0.4960 C   0  0  0  0  0
    8.0517    6.4980   -0.7480 C   0  0  0  0  0
    7.6679    5.1537   -0.8566 C   0  0  0  0  0
    7.6434    4.4535   -2.1894 C   0  0  0  0  0
    9.0489    3.3330   -2.4486 S   0  0  0  0  0
    8.9082    2.0674   -1.1724 C   0  0  0  0  0
    9.8671    1.0409   -1.3082 C   0  0  0  0  0
    9.9638   -0.0034   -0.3864 C   0  0  0  0  0
    9.1126   -0.0351    0.7073 C   0  0  0  0  0
    8.1560    0.9663    0.8624 C   0  0  0  0  0
    8.0139    2.0059   -0.0825 C   0  0  0  0  0
    1.8050    0.9741   -2.4812 H   0  0  0  0  0
    1.9809   -0.7432   -2.8025 H   0  0  0  0  0
    3.0865    0.4121   -3.5792 H   0  0  0  0  0
    3.8333   -1.9663   -1.9811 H   0  0  0  0  0
    4.9471   -1.2796   -0.8259 H   0  0  0  0  0
    5.0813   -0.8366   -2.5448 H   0  0  0  0  0
    3.4047    2.1408   -1.2045 H   0  0  0  0  0
    4.7877    1.5815   -2.1445 H   0  0  0  0  0
    5.7391    0.5695   -0.0282 H   0  0  0  0  0
    4.3536    1.1556    0.8740 H   0  0  0  0  0
    4.9311    3.5181    0.3876 H   0  0  0  0  0
    7.0397    4.5440    2.4479 H   0  0  0  0  0
    7.6981    6.9246    2.6102 H   0  0  0  0  0
    8.3620    8.1727    0.5725 H   0  0  0  0  0
    8.3526    7.0580   -1.6302 H   0  0  0  0  0
    7.6822    5.2007   -2.9909 H   0  0  0  0  0
    6.6985    3.9194   -2.3427 H   0  0  0  0  0
   10.5674    1.0526   -2.1429 H   0  0  0  0  0
   10.7150   -0.7767   -0.5189 H   0  0  0  0  0
    9.1926   -0.8316    1.4424 H   0  0  0  0  0
    7.5064    0.9335    1.7357 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 21  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
M  END

>  <Chemical Name>
Dothiepin

>  <PubChem CID>
3155

>  <Formula>
C19H21NS

>  <Molecular Weight>
295.444000

>  <IUPAC Name>
3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

>  <XlogP>
4.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31

>  <Isomeric SMILES>
CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31

>  <InChI Std. ID>
InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3

>  <InChI Key>
PHTUQLWOUWZIMZ-UHFFFAOYSA-N

