Molecule FYI-1006674

A

Molecule Summary:

ID: FYI-1006674
Names:
InChIKey: JBZNBOQELGIRMT-UHFFFAOYSA-N
SMILES: C/C(C)=C/Cc3ccc2c(=O)c1c(O)cc(C/C=C(C)\\C)c(O)c1oc2c3O

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

Molecule ID: FYI-1006674 Edit

Molecule Structure InChIKey: JBZNBOQELGIRMT-UHFFFAOYSA-N

Molecule Structure SMILES String: C/C(C)=C/Cc3ccc2c(=O)c1c(O)cc(C/C=C(C)\C)c(O)c1oc2c3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006674
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   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
    8.4871    2.8000    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
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    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  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  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 14  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  2  0  0  0  0
 27 16  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006674-3D
FYIcenter.com

 52 54  0     0  0  0  0  0  0999 V2000
   -0.1001   -0.3435   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -1.8099    0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -1.6988   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    3.6900    0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    3.7456   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    1.7216    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    0.3317    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.7823   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    0.3889   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    0.1608    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    2.5240   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -0.4495    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    0.3350   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -0.3353   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    2.3373    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    1.5516    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    2.4580   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -0.6593    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -0.4232   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    1.7290   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -1.0251   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -0.6771    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -2.2543   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877   -1.8621    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -2.5474   -1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -3.4782    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -2.0427    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -3.1494    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.0764    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -1.5108    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    2.0229    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8450   -1.6284   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6940   -4.1531   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -4.0143    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303   -2.5853    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0817   -1.0801    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874   -3.8604    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406   -3.0658   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -3.5994    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
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 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

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2024-01-24, 1605👍, 0💬