Molecule FYI-1007500

A

Molecule Summary:

ID: FYI-1007500
Names:
InChIKey: UEUMAXMCCDEOIJ-XYOKQWHBSA-N
SMILES: C/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O

Received at FYIcenter.com on: 2024-02-26

Molecule ID: FYI-1007500 Edit

Molecule Structure InChIKey: UEUMAXMCCDEOIJ-XYOKQWHBSA-N

Molecule Structure SMILES String: C/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007500
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   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  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
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 16 15  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 21  3  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007500-3D
FYIcenter.com

 45 45  0     0  0  0  0  0  0999 V2000
   -1.8579   -2.6230   -2.0986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    2.4701    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -0.4927   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567    1.4011    2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    1.2581    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    1.9683   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    1.4340   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.9829   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    1.7402   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -0.1988    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    1.2873    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.2158   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    0.3766    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -0.8303   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.2832   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.1266   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.7675    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.8411    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.7994   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    0.6951    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -2.3557    2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.6460    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    1.8659    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.6662   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6699    2.1813   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.0886   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    0.4331   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -0.2307    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -1.4972   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1237   -1.8584    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    0.2667    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -2.3188    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -1.7584    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -3.3904    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -2.0662   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -3.0461   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7641    2.7833    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -1.3695   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 44  1  0  0  0  0
  3 12  1  0  0  0  0
  3 45  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
$$$$

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2024-03-07, 202👍, 0💬