
 CHEMBL294345

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.6339    5.1687    1.4989 C   0  0  0  0  0
    1.7981    5.1844    0.6078 N   0  0  0  0  0
    2.2522    6.5642    0.4196 C   0  0  0  0  0
    2.8575    4.3206    1.1585 C   0  0  0  0  0
    4.0477    4.1381    0.2084 C   0  0  0  0  0
    5.0668    3.1582    0.7943 C   0  0  0  0  0
    6.2765    3.0403   -0.0968 C   0  0  0  0  0
    7.4470    3.7140   -0.0132 C   0  0  0  0  0
    7.6307    4.7617    1.0148 C   0  0  0  0  0
    7.7330    4.4626    2.3782 C   0  0  0  0  0
    7.9133    5.4862    3.3093 C   0  0  0  0  0
    8.0109    6.8096    2.8819 C   0  0  0  0  0
    7.9378    7.1131    1.5220 C   0  0  0  0  0
    7.7494    6.0920    0.5815 C   0  0  0  0  0
    7.7139    6.3769   -0.8963 C   0  0  0  0  0
    8.9144    5.9427   -1.5357 O   0  0  0  0  0
    9.0909    4.5989   -1.7544 C   0  0  0  0  0
    8.4425    3.5249   -1.1094 C   0  0  0  0  0
    8.8041    2.2089   -1.4688 C   0  0  0  0  0
    9.7655    1.9624   -2.4570 C   0  0  0  0  0
   10.4048    3.0333   -3.0789 C   0  0  0  0  0
   10.0720    4.3400   -2.7236 C   0  0  0  0  0
   10.1386    0.5855   -2.8620 C   0  0  0  0  0
   11.0597    0.2847   -3.5970 O   0  0  0  0  0
    9.3124   -0.3474   -2.3578 O   0  0  0  0  0
    0.2456    4.1501    1.6097 H   0  0  0  0  0
   -0.1816    5.7682    1.0788 H   0  0  0  0  0
    0.8716    5.5589    2.4954 H   0  0  0  0  0
    1.4268    7.1991    0.0773 H   0  0  0  0  0
    3.0172    6.6265   -0.3605 H   0  0  0  0  0
    2.6560    6.9965    1.3421 H   0  0  0  0  0
    2.4343    3.3259    1.3515 H   0  0  0  0  0
    3.2098    4.7095    2.1231 H   0  0  0  0  0
    4.5420    5.1004    0.0329 H   0  0  0  0  0
    3.6959    3.7711   -0.7643 H   0  0  0  0  0
    4.6141    2.1634    0.8916 H   0  0  0  0  0
    5.3350    3.4602    1.8099 H   0  0  0  0  0
    6.1203    2.3507   -0.9275 H   0  0  0  0  0
    7.6757    3.4319    2.7190 H   0  0  0  0  0
    7.9869    5.2501    4.3678 H   0  0  0  0  0
    8.1603    7.6048    3.6080 H   0  0  0  0  0
    8.0419    8.1465    1.2006 H   0  0  0  0  0
    7.6462    7.4591   -1.0591 H   0  0  0  0  0
    6.8254    5.9540   -1.3834 H   0  0  0  0  0
    8.3424    1.3663   -0.9574 H   0  0  0  0  0
   11.1646    2.8593   -3.8396 H   0  0  0  0  0
   10.5791    5.1715   -3.2084 H   0  0  0  0  0
    9.6540   -1.1871   -2.7311 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL294345

>  <PubChem CID>
15749431

>  <Formula>
C21H23NO3

>  <Molecular Weight>
337.419000

>  <IUPAC Name>
(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H23NO3/c1-22(2)12-6-5-9-18-17-8-4-3-7-16(17)14-25-20-11-10-15(21(23)24)13-19(18)20/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,23,24)/b18-9-

>  <InChI Key>
ARFFJDYERFVHNC-NVMNQCDNSA-N

