Molecule FYI-1008128

A

Molecule Summary:

ID: FYI-1008128
Names:
InChIKey: CZBVVWGIPLTRQL-LREOWRDNSA-N
SMILES: O=C(/C=C/c2ccc1OCOc1c2)c3ccc(Cl)cc3

Received at FYIcenter.com on: 2024-04-17

Molecule ID: FYI-1008128 Edit

Molecule Structure InChIKey: CZBVVWGIPLTRQL-LREOWRDNSA-N

Molecule Structure SMILES String: O=C(/C=C/c2ccc1OCOc1c2)c3ccc(Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1008128
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
   11.9524    1.5157    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 20 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008128-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
   -6.5496   -2.1703    0.1345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -2.1950   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344   -0.7057   -0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    2.6509   -0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.9063   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -0.0558    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.9132    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.4517   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    1.2961    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    1.7821    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -2.0603   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    1.4418    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    0.5395   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    0.7980   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959    1.4243   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -0.7187    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    0.9749   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -1.5591    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    0.1345   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -1.1326    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -1.1719   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.9626    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8456    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -2.4100   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -2.6939    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    2.4136    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -0.1655   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.0736    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    1.9574   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -2.5422    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394    0.4797   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2024-07-15, 757👍, 0💬