
 CHEMBL1765585

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.5168    3.1483   -1.0103 C   0  0  0  0  0
    1.4448    4.1466   -0.3578 C   0  0  0  0  0
    2.3739    3.8476    0.5843 C   0  0  0  0  0
    3.2668    4.9217    1.2452 C   0  0  0  0  0
    3.2529    6.2408    0.4271 C   0  0  0  0  0
    1.8489    6.6439    0.0078 C   0  0  0  0  0
    1.2176    5.5594   -0.8549 C   0  0  0  0  0
    4.7458    4.4777    1.3369 C   0  0  0  0  0
    2.7566    5.2042    2.6767 C   0  0  0  0  0
    2.5783    2.4810    1.0606 C   0  0  0  0  0
    3.0384    1.4780    0.2920 C   0  0  0  0  0
    3.2781    0.1041    0.7276 C   0  0  0  0  0
    3.7481   -0.8747   -0.0731 C   0  0  0  0  0
    4.0383   -0.8212   -1.4915 C   0  0  0  0  0
    4.5890   -1.8566   -2.1461 C   0  0  0  0  0
    4.7883   -1.9051   -3.5881 C   0  0  0  0  0
    5.9782   -2.2226   -4.1342 C   0  0  0  0  0
    7.2274   -2.4917   -3.3896 C   0  0  0  0  0
    8.2528   -2.8188   -3.9768 O   0  0  0  0  0
    3.6047   -1.6226   -4.4377 C   0  0  0  0  0
    2.9258   -2.7982   -5.1061 C   0  0  0  0  0
    2.2074   -2.0317   -4.0386 C   0  0  0  0  0
    2.9704   -0.2335    2.1699 C   0  0  0  0  0
   -0.5197    3.4969   -0.9423 H   0  0  0  0  0
    0.5354    2.1577   -0.5502 H   0  0  0  0  0
    0.7735    3.0364   -2.0687 H   0  0  0  0  0
    3.7066    7.0554    1.0058 H   0  0  0  0  0
    3.8674    6.1277   -0.4770 H   0  0  0  0  0
    1.8812    7.5852   -0.5531 H   0  0  0  0  0
    1.2256    6.8301    0.8901 H   0  0  0  0  0
    1.6182    5.6289   -1.8744 H   0  0  0  0  0
    0.1424    5.7654   -0.9221 H   0  0  0  0  0
    5.1365    4.1907    0.3537 H   0  0  0  0  0
    4.8792    3.6258    2.0130 H   0  0  0  0  0
    5.3751    5.2900    1.7198 H   0  0  0  0  0
    1.6894    5.4514    2.6890 H   0  0  0  0  0
    3.2978    6.0426    3.1303 H   0  0  0  0  0
    2.8973    4.3386    3.3341 H   0  0  0  0  0
    2.3689    2.3325    2.1160 H   0  0  0  0  0
    3.2625    1.7132   -0.7455 H   0  0  0  0  0
    3.9075   -1.8561    0.3760 H   0  0  0  0  0
    3.7534    0.0676   -2.0465 H   0  0  0  0  0
    4.8782   -2.7544   -1.6024 H   0  0  0  0  0
    6.0895   -2.2771   -5.2158 H   0  0  0  0  0
    7.1911   -2.3769   -2.2970 H   0  0  0  0  0
    3.6916   -0.7085   -5.0199 H   0  0  0  0  0
    3.2458   -3.8057   -4.8622 H   0  0  0  0  0
    2.5909   -2.6793   -6.1299 H   0  0  0  0  0
    1.3906   -1.3842   -4.3390 H   0  0  0  0  0
    2.0373   -2.5275   -3.0899 H   0  0  0  0  0
    3.6059    0.3442    2.8496 H   0  0  0  0  0
    3.1362   -1.2934    2.3943 H   0  0  0  0  0
    1.9190   -0.0257    2.3996 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 23  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1765585

>  <PubChem CID>
52937277

>  <Formula>
C22H30O

>  <Molecular Weight>
310.481000

>  <IUPAC Name>
(2E,4E,6Z,8E)-3-cyclopropyl-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

>  <XlogP>
6.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C2CC2)C

>  <Isomeric SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=O)\C2CC2)/C

>  <InChI Std. ID>
InChI=1S/C22H30O/c1-17(7-5-9-19(14-16-23)20-11-12-20)10-13-21-18(2)8-6-15-22(21,3)4/h5,7,9-10,13-14,16,20H,6,8,11-12,15H2,1-4H3/b9-5+,13-10+,17-7-,19-14-

>  <InChI Key>
XWXWDDUBCPVANR-WPSWIXLESA-N

