Molecule FYI-1010043

A

Molecule Summary:

ID: FYI-1010043
Names:
InChIKey: APUXGZHCMAROOY-FWZFKDBCSA-N
SMILES: COc2cc(O)c1C(=O)[C@@H]3CO[C@H](c1c2O)[C@H]3CC(C)=O

Received at FYIcenter.com on: 2024-05-26

Molecule ID: FYI-1010043 Edit

Molecule Structure InChIKey: APUXGZHCMAROOY-FWZFKDBCSA-N

Molecule Structure SMILES String: COc2cc(O)c1C(=O)[C@@H]3CO[C@H](c1c2O)[C@H]3CC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010043
FYIcenter.com

 21 23  0  0  1  0  0  0  0  0999 V2000
    5.5487    3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    3.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    4.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    5.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    4.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    1.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    5.4366    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  2  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  1  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010043-3D
FYIcenter.com

 37 39  0     1  0  0  0  0  0999 V2000
   -1.1477    0.3442    2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    3.2558   -0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -2.3661    1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    2.5038   -1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -1.8966    0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -1.9645   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    0.3396   -0.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5739    1.7769    0.1878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9564   -0.3635    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5573    1.6940    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.1577    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -0.0398   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    2.1410   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    1.0848   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -1.1590    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.3192   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -1.3208   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -0.9260    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    0.3065   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206   -1.7776   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -2.7941   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.1493   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    2.5087   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -1.4136    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    2.3969    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    1.8437    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    0.7473   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -0.1630    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    0.4778   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -1.0118   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659   -2.7031   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -1.9662    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -2.2626    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    3.1160   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -3.3412   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -2.2501   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -3.5131   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1589👍, 0💬