Molecule FYI-1007339

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A

Molecule Summary:

ID: FYI-1007339
Names:
InChIKey: YNZYUHPFNYBBFF-UHFFFAOYSA-N
SMILES: COC(=O)C(C)c1ccc(CC(C)C)cc1

Received at FYIcenter.com on: 2024-02-16

Molecule ID: FYI-1007339 Edit

Molecule Structure InChIKey: YNZYUHPFNYBBFF-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C(C)c1ccc(CC(C)C)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1007339
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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
    6.0622    3.5000    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
    3.6373    3.5000    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   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
    4.8498    1.4000    0.0000 C   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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    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
 10 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007339-3D
FYIcenter.com

 36 36  0     1  0  0  0  0  0999 V2000
   -4.1978    0.4649   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304    1.5736    0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    0.6913   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.6724    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -0.7146    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.7909   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.8322   -0.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8105    1.1346   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    1.7504    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.3763    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -1.0903   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.4147    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -1.1286   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -1.8417    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.5466   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    1.7004   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593    0.5941    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -0.9538    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -1.4486   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.1402   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    1.3916   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3570   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    2.0294   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    2.6759    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    2.0065    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    1.4232    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -0.0886    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -1.3613   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.1495    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -1.4252   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -1.9651    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -2.8260    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -1.5144    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    2.1222    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721    1.4953   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    2.4055   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
$$$$

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2024-02-28, 192👍, 0💬