Molecule FYI-1007317

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A

Molecule Summary:

ID: FYI-1007317
Names:
InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N
SMILES: COc2ccc1cc(CCC(C)=O)ccc1c2

Received at FYIcenter.com on: 2024-02-16

Molecule ID: FYI-1007317 Edit

Molecule Structure InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2ccc1cc(CCC(C)=O)ccc1c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007317
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 17  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007317-3D
FYIcenter.com

 33 34  0     0  0  0  0  0  0999 V2000
   -5.0038   -0.1941    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.2652   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -0.4498   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.2292   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    0.4211   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -0.8647    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.6118   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    0.1729    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.7143   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -1.9218    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.4783   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -1.0553    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    0.0066    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    1.2710   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    0.4146    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345    0.8530    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670    0.9345    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -1.1376   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.5417   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.5979   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -0.6143    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    1.0946    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -2.5487   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -2.9185    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    2.4748   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -2.0380    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    2.1390   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    0.9924    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.8009    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    0.0866    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8813    0.5939    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845    1.3116   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    1.7169    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
$$$$

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2024-03-07, 199👍, 0💬