Molecule FYI-1002291

A

Molecule Summary:

ID: FYI-1002291
Names:
InChIKey: DOPPWRJNMKMWAZ-UHFFFAOYSA-N
SMILES: Cc3cc2c1cccc(O)c1[nH]c2c4C=CC(C)(C)Oc34

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

Molecule ID: FYI-1002291 Edit

Molecule Structure InChIKey: DOPPWRJNMKMWAZ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3cc2c1cccc(O)c1[nH]c2c4C=CC(C)(C)Oc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002291
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    6.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    7.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    8.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    9.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   10.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    9.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    8.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 15  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002291-3D
FYIcenter.com

 38 41  0     0  0  0  0  0  0999 V2000
   -3.2821   -0.5916   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    2.5410   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    1.2636   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    0.6935    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    0.3422   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.5068   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -0.9219   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -0.6384   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -0.7313   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -1.9080   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.6423   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    1.9068   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -2.0636   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    1.8287   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    0.7223   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217    0.7222    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.6048    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    1.1914    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -3.1362   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.0716    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.3065    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    2.2657   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    2.8894   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -3.0536   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    2.7193   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -0.1408   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    0.6578   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334    1.6342   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976   -0.1408    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4262    1.6341    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    0.6573    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -2.6820    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -3.1594    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -3.1594   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -4.0528   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.7417    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    0.6884    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    2.7044    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  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  2  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

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2023-03-17, 2275👍, 0💬