Molecule FYI-1006685

A

Molecule Summary:

ID: FYI-1006685
Names:
InChIKey: DUEPHQIDRAQTIM-UHFFFAOYSA-N
SMILES: C=CC(C)(C)c3cc(O)c2oc1c(O)c(O)ccc1c(=O)c2c3O

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006685 Edit

Molecule Structure InChIKey: DUEPHQIDRAQTIM-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(C)(C)c3cc(O)c2oc1c(O)c(O)ccc1c(=O)c2c3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006685
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    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
    4.8498    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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  7  6  2  0  0  0  0
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  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
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 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  1  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006685-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    1.4663   -1.3254   -0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    1.8781    0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -3.3273   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    2.6035    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -2.0337   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603   -0.1186   -0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -0.1952    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.4514    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.6044    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    0.3329    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9779   -1.4725    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    0.4544    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -1.7679    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -0.9815    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281    0.6709   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -2.0339   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    1.4252    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    1.0361    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.3193   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    2.0033    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -0.7113   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    1.8728   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    0.2509   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    1.6055    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -2.1541    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423   -1.2043    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -2.0247   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    1.4378    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -0.1856    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    0.5819    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -2.6228   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358    0.2382   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    3.0627    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    2.5194    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797    2.3632   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535    2.3936   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    2.3631    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -3.3292   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -2.1095   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160    0.6792   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 15 22  2  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
$$$$

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2024-01-24, 2068👍, 0💬