
 amitriptyline

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.4998   -0.2878   -1.8243 C   0  0  0  0  0
    3.5642   -0.3591   -0.8197 N   0  0  0  0  0
    4.5064   -1.4215   -1.1827 C   0  0  0  0  0
    4.2329    0.9528   -0.7051 C   0  0  0  0  0
    5.2199    1.0408    0.4746 C   0  0  0  0  0
    5.8269    2.4194    0.5850 C   0  0  0  0  0
    7.1175    2.7870    0.4130 C   0  0  0  0  0
    7.3828    4.2425    0.4265 C   0  0  0  0  0
    7.3389    4.9779    1.6170 C   0  0  0  0  0
    7.6101    6.3461    1.6049 C   0  0  0  0  0
    7.9275    6.9827    0.4059 C   0  0  0  0  0
    7.9721    6.2554   -0.7853 C   0  0  0  0  0
    7.7004    4.8807   -0.7850 C   0  0  0  0  0
    7.7357    4.0784   -2.0625 C   0  0  0  0  0
    8.8919    3.0732   -2.1109 C   0  0  0  0  0
    8.9600    1.9319   -1.1095 C   0  0  0  0  0
    9.9438    0.9504   -1.3606 C   0  0  0  0  0
   10.1694   -0.1029   -0.4749 C   0  0  0  0  0
    9.4326   -0.1850    0.6980 C   0  0  0  0  0
    8.4566    0.7730    0.9671 C   0  0  0  0  0
    8.1808    1.8158    0.0603 C   0  0  0  0  0
    1.7527    0.4639   -1.5437 H   0  0  0  0  0
    1.9674   -1.2438   -1.8913 H   0  0  0  0  0
    2.8859   -0.0376   -2.8197 H   0  0  0  0  0
    3.9788   -2.3719   -1.3300 H   0  0  0  0  0
    5.2279   -1.6054   -0.3808 H   0  0  0  0  0
    5.0563   -1.1911   -2.1028 H   0  0  0  0  0
    3.4656    1.7235   -0.5499 H   0  0  0  0  0
    4.7481    1.2055   -1.6420 H   0  0  0  0  0
    5.9893    0.2768    0.3597 H   0  0  0  0  0
    4.6960    0.8200    1.4129 H   0  0  0  0  0
    5.0911    3.1972    0.7944 H   0  0  0  0  0
    7.1020    4.4853    2.5568 H   0  0  0  0  0
    7.5791    6.9137    2.5313 H   0  0  0  0  0
    8.1427    8.0485    0.3988 H   0  0  0  0  0
    8.2225    6.7686   -1.7105 H   0  0  0  0  0
    7.8396    4.7616   -2.9154 H   0  0  0  0  0
    6.7729    3.5723   -2.2094 H   0  0  0  0  0
    9.8357    3.6303   -2.0268 H   0  0  0  0  0
    8.8766    2.6252   -3.1138 H   0  0  0  0  0
   10.5571    1.0154   -2.2583 H   0  0  0  0  0
   10.9331   -0.8435   -0.6927 H   0  0  0  0  0
    9.6163   -0.9880    1.4064 H   0  0  0  0  0
    7.8983    0.7021    1.8987 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
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 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
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 16 17  2  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
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 20 21  2  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
amitriptyline

>  <PubChem CID>
2160

>  <Formula>
C20H23N

>  <Molecular Weight>
277.411000

>  <IUPAC Name>
3-(5,6-dihydrodibenzo[2,1-b:2',1'-f][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine

>  <XlogP>
5.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31

>  <Isomeric SMILES>
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31

>  <InChI Std. ID>
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

>  <InChI Key>
KRMDCWKBEZIMAB-UHFFFAOYSA-N

