
 CHEMBL64067

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.5501   -1.0138    2.3635 C   0  0  0  0  0
    3.0512   -0.4791    1.0945 N   0  0  0  0  0
    1.9440   -0.3413    0.1457 C   0  0  0  0  0
    3.7493    0.8012    1.3260 C   0  0  0  0  0
    4.4965    1.3183    0.0846 C   0  0  0  0  0
    5.2630    2.5879    0.3667 C   0  0  0  0  0
    6.5975    2.7989    0.3053 C   0  0  0  0  0
    7.0307    4.2121    0.3804 C   0  0  0  0  0
    6.9034    4.9771    1.5449 C   0  0  0  0  0
    7.3528    6.2980    1.5624 C   0  0  0  0  0
    7.9324    6.8551    0.4223 C   0  0  0  0  0
    8.0640    6.0952   -0.7413 C   0  0  0  0  0
    7.6103    4.7707   -0.7710 C   0  0  0  0  0
    7.7317    3.9176   -2.0082 C   0  0  0  0  0
    8.7443    2.9196   -1.8860 O   0  0  0  0  0
    8.5379    1.8540   -1.0459 C   0  0  0  0  0
    7.5732    1.7279   -0.0258 C   0  0  0  0  0
    7.6071    0.5815    0.7950 C   0  0  0  0  0
    8.5361   -0.4425    0.5790 C   0  0  0  0  0
    9.4658   -0.3202   -0.4544 C   0  0  0  0  0
    9.4689    0.8248   -1.2514 C   0  0  0  0  0
    8.5810   -1.6598    1.4244 C   0  0  0  0  0
    9.3950   -2.5593    1.3371 O   0  0  0  0  0
    7.5928   -1.6985    2.3358 O   0  0  0  0  0
    3.3750   -1.1813    3.0645 H   0  0  0  0  0
    2.0719   -1.9873    2.2087 H   0  0  0  0  0
    1.8237   -0.3432    2.8358 H   0  0  0  0  0
    1.4158   -1.2944    0.0293 H   0  0  0  0  0
    2.3073   -0.0786   -0.8523 H   0  0  0  0  0
    1.2184    0.4152    0.4647 H   0  0  0  0  0
    4.4893    0.6575    2.1244 H   0  0  0  0  0
    3.0448    1.5642    1.6848 H   0  0  0  0  0
    3.7808    1.5578   -0.7107 H   0  0  0  0  0
    5.1396    0.5304   -0.3193 H   0  0  0  0  0
    4.6119    3.4428    0.5575 H   0  0  0  0  0
    6.4690    4.5447    2.4425 H   0  0  0  0  0
    7.2599    6.8909    2.4684 H   0  0  0  0  0
    8.2888    7.8820    0.4416 H   0  0  0  0  0
    8.5258    6.5402   -1.6197 H   0  0  0  0  0
    8.0196    4.5494   -2.8567 H   0  0  0  0  0
    6.7718    3.4696   -2.2970 H   0  0  0  0  0
    6.9072    0.4963    1.6236 H   0  0  0  0  0
   10.1998   -1.1030   -0.6344 H   0  0  0  0  0
   10.2122    0.9241   -2.0393 H   0  0  0  0  0
    7.7268   -2.5548    2.7919 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  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 17  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 36  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64067

>  <PubChem CID>
11485192

>  <Formula>
C20H21NO3

>  <Molecular Weight>
323.392000

>  <IUPAC Name>
(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)C(=O)O

>  <Isomeric SMILES>
CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H21NO3/c1-21(2)11-5-8-17-16-7-4-3-6-15(16)13-24-19-10-9-14(20(22)23)12-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23)/b17-8-

>  <InChI Key>
AJJNWHOAPWYEEB-IUXPMGMMSA-N

