
 doxepin

 42 44  0  0  0  0  0  0  0  0999 V2000
    4.7101   -1.6994    1.0414 C   0  0  0  0  0
    3.7927   -0.5998    1.3490 N   0  0  0  0  0
    3.0431   -0.9141    2.5687 C   0  0  0  0  0
    4.5049    0.6817    1.5163 C   0  0  0  0  0
    5.1290    1.2183    0.2155 C   0  0  0  0  0
    5.8109    2.5472    0.4385 C   0  0  0  0  0
    7.1264    2.8516    0.3419 C   0  0  0  0  0
    7.4611    4.2907    0.4303 C   0  0  0  0  0
    7.2785    5.0298    1.6050 C   0  0  0  0  0
    7.6398    6.3769    1.6446 C   0  0  0  0  0
    8.1893    6.9861    0.5171 C   0  0  0  0  0
    8.3756    6.2532   -0.6564 C   0  0  0  0  0
    8.0070    4.9030   -0.7090 C   0  0  0  0  0
    8.1817    4.0798   -1.9599 C   0  0  0  0  0
    9.2554    3.1470   -1.8567 O   0  0  0  0  0
    9.1159    2.0549   -1.0372 C   0  0  0  0  0
   10.1031    1.0842   -1.2720 C   0  0  0  0  0
   10.1761   -0.0739   -0.5003 C   0  0  0  0  0
    9.2745   -0.2634    0.5385 C   0  0  0  0  0
    8.2928    0.6976    0.7873 C   0  0  0  0  0
    8.1704    1.8529   -0.0116 C   0  0  0  0  0
    5.1758   -1.5665    0.0601 H   0  0  0  0  0
    4.1680   -2.6511    0.9875 H   0  0  0  0  0
    5.5014   -1.8002    1.7932 H   0  0  0  0  0
    2.4762   -1.8442    2.4455 H   0  0  0  0  0
    2.3081   -0.1297    2.7842 H   0  0  0  0  0
    3.6990   -1.0226    3.4407 H   0  0  0  0  0
    5.2722    0.5944    2.2965 H   0  0  0  0  0
    3.7884    1.4362    1.8674 H   0  0  0  0  0
    4.3379    1.3671   -0.5315 H   0  0  0  0  0
    5.8180    0.4931   -0.2241 H   0  0  0  0  0
    5.1051    3.3544    0.6415 H   0  0  0  0  0
    6.8684    4.5572    2.4940 H   0  0  0  0  0
    7.5017    6.9491    2.5586 H   0  0  0  0  0
    8.4788    8.0332    0.5536 H   0  0  0  0  0
    8.8128    6.7399   -1.5252 H   0  0  0  0  0
    8.4277    4.7439   -2.7973 H   0  0  0  0  0
    7.2518    3.5771   -2.2562 H   0  0  0  0  0
   10.8301    1.2429   -2.0654 H   0  0  0  0  0
   10.9480   -0.8120   -0.6985 H   0  0  0  0  0
    9.3407   -1.1488    1.1646 H   0  0  0  0  0
    7.6237    0.5438    1.6309 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>
doxepin

>  <PubChem CID>
667468

>  <Formula>
C19H21NO

>  <Molecular Weight>
279.383000

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

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31

>  <Isomeric SMILES>
CN(C)CC/C=C\1/C2=CC=CC=C2COC3=CC=CC=C31

>  <InChI Std. ID>
InChI=1S/C19H21NO/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/b17-11-

>  <InChI Key>
ODQWQRRAPPTVAG-BOPFTXTBSA-N

