Molecule FYI-1002280

A

Molecule Summary:

ID: FYI-1002280
Names:
InChIKey: DMDJOVOGXDCDTE-UHFFFAOYSA-N
SMILES: CC1(C)C=Cc2c(O1)c(C=O)cc4c2[nH]c3ccc(O)cc34

Received at FYIcenter.com on: 2023-02-21

Molecule ID: FYI-1002280 Edit

Molecule Structure InChIKey: DMDJOVOGXDCDTE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1(C)C=Cc2c(O1)c(C=O)cc4c2[nH]c3ccc(O)cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002280
FYIcenter.com

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.8520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    4.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   11.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   11.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    3.5442    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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 21 14  1  0  0  0  0
 22  5  1  0  0  0  0
 22  8  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002280-3D
FYIcenter.com

 37 40  0     0  0  0  0  0  0999 V2000
   -3.2563    0.4761   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    1.0215    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    3.9838   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -1.7627   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237   -0.7480    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.7575   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -0.8027   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    0.4512   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    0.4064   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.1407   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -1.2479   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.0338   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -2.0695   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    1.6226   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    1.6593   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.7014   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035   -0.7018    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.9169    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    0.2757    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -1.1144    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    2.8897   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.9731   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -2.7502   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7277    2.6022   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5884   -1.5585   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -0.6888   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    0.2161   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835   -1.5588    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -0.6895    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5032    0.2158    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    2.0018    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -2.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921   -1.5999    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    2.8523    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    1.9642    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 37  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

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2023-03-17, 2376👍, 0💬