
 CHEMBL111879

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.9171    5.2125    2.3265 C   0  0  0  0  0
    5.0206    4.0392    3.2904 C   0  0  0  0  0
    4.5657    2.7260    2.6626 C   0  0  0  0  0
    5.5076    2.2424    1.5802 C   0  0  0  0  0
    5.3090    2.4634    0.3893 O   0  0  0  0  0
    6.5978    1.5542    2.0540 N   0  0  0  0  0
    7.6435    1.0582    1.1751 C   0  0  0  0  0
    8.7417    2.1050    0.8898 C   0  0  0  0  0
    9.8162    1.6091   -0.0941 C   0  0  0  0  0
   10.5318    0.3094    0.2653 C   0  0  0  0  0
   11.4035    0.3891    1.5140 C   0  0  0  0  0
   10.6231    0.5810    2.8112 C   0  0  0  0  0
   10.1728    2.0027    3.0446 C   0  0  0  0  0
    9.3419    2.7093    2.1549 C   0  0  0  0  0
    9.0125    4.0536    2.4480 C   0  0  0  0  0
    9.4807    4.6847    3.5994 C   0  0  0  0  0
   10.2552    3.9638    4.4984 C   0  0  0  0  0
   10.6043    2.6422    4.2216 C   0  0  0  0  0
    9.2092    5.9757    3.9586 O   0  0  0  0  0
    8.9608    6.8711    2.8795 C   0  0  0  0  0
    5.1588    6.1472    2.8422 H   0  0  0  0  0
    3.9033    5.3011    1.9225 H   0  0  0  0  0
    5.6132    5.1023    1.4895 H   0  0  0  0  0
    4.3889    4.2480    4.1619 H   0  0  0  0  0
    6.0513    3.9584    3.6527 H   0  0  0  0  0
    3.5605    2.8180    2.2360 H   0  0  0  0  0
    4.5045    1.9531    3.4387 H   0  0  0  0  0
    6.7986    1.5864    3.0461 H   0  0  0  0  0
    7.1862    0.7426    0.2297 H   0  0  0  0  0
    8.0361    0.1614    1.6572 H   0  0  0  0  0
    8.2385    2.9251    0.3558 H   0  0  0  0  0
    9.3340    1.4556   -1.0689 H   0  0  0  0  0
   10.5637    2.3985   -0.2495 H   0  0  0  0  0
   11.1814    0.0425   -0.5784 H   0  0  0  0  0
    9.8137   -0.5129    0.3590 H   0  0  0  0  0
   12.1576    1.1774    1.3971 H   0  0  0  0  0
   11.9532   -0.5580    1.5890 H   0  0  0  0  0
    9.7692   -0.1004    2.8729 H   0  0  0  0  0
   11.2863    0.2782    3.6326 H   0  0  0  0  0
    8.3617    4.5913    1.7636 H   0  0  0  0  0
   10.6074    4.4374    5.4108 H   0  0  0  0  0
   11.2321    2.1147    4.9373 H   0  0  0  0  0
    8.9777    7.8890    3.2807 H   0  0  0  0  0
    7.9696    6.7008    2.4483 H   0  0  0  0  0
    9.7414    6.8015    2.1135 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111879

>  <PubChem CID>
44341394

>  <Formula>
C17H25NO2

>  <Molecular Weight>
275.392000

>  <IUPAC Name>
N-[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)methyl]butanamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCC(=O)NCC1CCCCC2=C1C=C(C=C2)OC

>  <Isomeric SMILES>
CCCC(=O)NCC1CCCCC2=C1C=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C17H25NO2/c1-3-6-17(19)18-12-14-8-5-4-7-13-9-10-15(20-2)11-16(13)14/h9-11,14H,3-8,12H2,1-2H3,(H,18,19)

>  <InChI Key>
POVFROAPSBEDQU-UHFFFAOYSA-N

