Molecule FYI-1002253

A

Molecule Summary:

ID: FYI-1002253
Names:
InChIKey: CVLAEVBLXBFKCE-UHFFFAOYSA-N
SMILES: CC3=CC(O)C2=C(C)C1=C(O)CC(=O)C4C1c6c2c3c8C(C)=CC(O)C7=C(C)C5C(O)=CC(=O)C4C5c6c78

Received at FYIcenter.com on: 2023-02-12

Molecule ID: FYI-1002253 Edit

Molecule Structure InChIKey: CVLAEVBLXBFKCE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3=CC(O)C2=C(C)C1=C(O)CC(=O)C4C1c6c2c3c8C(C)=CC(O)C7=C(C)C5C(O)=CC(=O)C4C5c6c78

Download SDF Download SVG Structure in 2D SDF:

FYI-1002253
FYIcenter.com

 38 45  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   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
    8.4871    4.2000    0.0000 C   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
   10.9120    4.2000    0.0000 O   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
    8.4871    7.0000    0.0000 C   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
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 29  2  1  0  0  0  0
 30 29  1  0  0  0  0
 30  6  1  0  0  0  0
 31 30  2  0  0  0  0
 31 10  1  0  0  0  0
 32 31  1  0  0  0  0
 32 13  1  0  0  0  0
 33 32  2  0  0  0  0
 33 22  1  0  0  0  0
 33 28  1  0  0  0  0
 34 11  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 36  2  0  0  0  0
 37  9  1  0  0  0  0
 38 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002253-3D
FYIcenter.com

 66 73  0  0  1  0  0  0  0  0999 V2000
   -4.2104    4.2136    2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    4.8074    2.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    5.5675    1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    5.7382    0.4411 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1659    5.6241   -0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    4.6346    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    3.5251    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    2.1230    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    3.5322   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    3.6177   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    4.7700   -1.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    3.0666   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    3.7550   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    4.2620   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    3.8653    1.2495 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7732    4.2674    1.0870 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9061    4.1705    2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    4.5350    2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    4.3702    3.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    3.7319    4.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    3.3787    5.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    3.8058    5.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    2.6169    6.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    2.0606    6.6686 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2839    0.6483    6.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    2.5572    5.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.3588    5.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    1.4308    6.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    2.9770    4.7841 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6412    2.6120    4.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    2.7353    6.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    2.2964    3.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    2.2929    2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.0084    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    2.6209    2.1281 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5302    2.6310    3.4252 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2430    3.4344    3.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    3.2936    4.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739    4.7742    3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    3.1530    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554    4.2268    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    5.8693    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    6.7107    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    6.5082   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.4093   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    2.1621    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    1.6784    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    5.2147   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    3.2306   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    1.9837   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    4.6954    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    5.3396    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    4.7299    5.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501    4.0319    6.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    2.9971    5.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    2.3371    7.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.3094    7.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    0.4559    5.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.7295    7.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.9941    7.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    0.7924    6.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    4.0690    4.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    3.1913    6.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    2.0977    3.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    1.7665    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    1.5784    3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  2  3  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  2  3  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  2  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 66  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-07, 1780👍, 0💬