Molecule FYI-1007113

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Molecule Summary:

ID: FYI-1007113
Names:
InChIKey: XKBHHHULRONSSN-UHFFFAOYSA-N
SMILES: CCCCc2cc(OC)c1OCOc1c2

Received at FYIcenter.com on: 2024-01-31

Molecule ID: FYI-1007113 Edit

Molecule Structure InChIKey: XKBHHHULRONSSN-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCc2cc(OC)c1OCOc1c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007113
FYIcenter.com

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 O   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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007113-3D
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.1958    0.4967    3.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    1.3509    2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.7652    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    1.5792   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    2.9904    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    4.0895   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    5.4163   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    6.3584   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    7.7211   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    5.6092    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    6.7918    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    6.3437    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662    4.9136    0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    4.5372    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    3.2282    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.9340    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    0.4282    3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -0.5172    3.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    2.3666    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.4156    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -0.2535    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    0.6757    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.5902   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658    1.0681   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    3.9161   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    8.3351   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    7.9560   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    7.9814    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720    6.7017    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    6.7815   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    2.4157    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
$$$$

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2024-02-11, 744👍, 0💬