Molecule FYI-1005287

A

Molecule Summary:

ID: FYI-1005287
Names:
InChIKey: QHMBSVQNZZTUGM-UHFFFAOYSA-N
SMILES: C=C(C)C1CCC(C)=CC1c2c(O)cc(CCCCC)cc2O

Received at FYIcenter.com on: 2023-10-21

Molecule ID: FYI-1005287 Edit

Molecule Structure InChIKey: QHMBSVQNZZTUGM-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(C)C1CCC(C)=CC1c2c(O)cc(CCCCC)cc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005287
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5568    0.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 14  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005287-3D
FYIcenter.com

 53 54  0     1  0  0  0  0  0999 V2000
    0.4872   -0.5901   -1.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -0.6854    2.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.2171   -0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9661   -0.1813    0.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6188    1.4989   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.4404   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -1.2353   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -0.6304    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -0.9679   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    2.3031    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.8101   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -0.8587    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -2.0561   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    2.4518    2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -1.4514    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -1.2214   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -1.2701    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -1.8910    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    3.0947    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   -0.7390    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044    0.1600   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5503    1.2747   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887    2.1476   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.2568   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -0.1365    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    1.4962    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    2.4903   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043    0.5648   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    0.6107   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -2.2686    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -3.0525   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -1.9369   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216   -2.0185   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.5754    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    2.6592    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    3.2977    2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -1.3671   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.4473    2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -2.5246   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -2.5407    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    3.8761    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    2.9799   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505   -0.1344    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -1.1685    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    0.6256   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -0.4431   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.7634   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -0.8880    3.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    1.8982    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5536    0.8409   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769    1.5581   -2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444    2.9374   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    2.6225   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 47  1  0  0  0  0
  2 12  1  0  0  0  0
  2 48  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1158👍, 0💬