Molecule FYI-1007491

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A

Molecule Summary:

ID: FYI-1007491
Names:
InChIKey: ZPAKPRAICRBAOD-UHFFFAOYSA-N
SMILES: O=C(O)CCC(=O)c2ccc(c1ccccc1)cc2

Received at FYIcenter.com on: 2024-02-25

Molecule ID: FYI-1007491 Edit

Molecule Structure InChIKey: ZPAKPRAICRBAOD-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCC(=O)c2ccc(c1ccccc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007491
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007491-3D
FYIcenter.com

 33 34  0     0  0  0  0  0  0999 V2000
    2.6782    2.1539   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721   -0.5121    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -2.0593   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.6940    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.1590    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.1805    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    0.9851    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.1216    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -0.6190    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.7509   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -0.8902    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    1.4796   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.2846   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -0.2680   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -0.2465    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   -0.5388   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -0.5174    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -0.8902   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   -0.6636   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -0.7721    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -0.8049   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.4650    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    2.7854   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -1.9252    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    2.3093   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    0.8761   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.9033    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -0.1739   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.1356    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -0.6527   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -0.6146    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0857   -0.8746   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.2841    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-07, 1706👍, 0💬