Molecule FYI-1007367

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A

Molecule Summary:

ID: FYI-1007367
Names:
InChIKey: BSZKPNGDARKMFE-UHFFFAOYSA-N
SMILES: CC(C)Cc2ccc(C(C(=O)O)c1ccccc1)cc2

Received at FYIcenter.com on: 2024-02-17

Molecule ID: FYI-1007367 Edit

Molecule Structure InChIKey: BSZKPNGDARKMFE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc2ccc(C(C(=O)O)c1ccccc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007367
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
    4.8498    7.0000    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  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  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 14  4  1  0  0  0  0
 15  2  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007367-3D
FYIcenter.com

 40 41  0     1  0  0  0  0  0999 V2000
   -1.6019    3.3132   -0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    2.0251    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -0.9109    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    0.4975   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    0.6217   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    0.9751   -0.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0299    0.8514   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.3671   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    0.9890    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037   -1.3786    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -1.9082   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.4829   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    1.1046    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -0.3515   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    2.1204    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -1.1618    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -0.6705   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -2.3670    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -1.8756   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -2.7238    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -0.8748    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    0.7958   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030    1.2253    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    1.2591   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    0.0859   -2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.1936    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -1.5768    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -0.6410    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -2.3136    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -2.8695   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -2.1059   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -1.5584   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    0.2818   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    1.3900    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -0.9111    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -0.0150   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -3.0253    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -2.1531   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659   -3.6613    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    4.0635    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
$$$$

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2024-02-28, 1090👍, 0💬