Molecule FYI-1014367

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A

Molecule Summary:

ID: FYI-1014367
Names:
InChIKey: KGAUDNIAJPEMLW-UHFFFAOYSA-N
SMILES: OC(Cc1ccccc1)C(O)Cc2c[nH]c3ccccc23

Received at FYIcenter.com on: 2025-04-07

Molecule ID: FYI-1014367 Edit

Molecule Structure InChIKey: KGAUDNIAJPEMLW-UHFFFAOYSA-N

Molecule Structure SMILES String: OC(Cc1ccccc1)C(O)Cc2c[nH]c3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1014367
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.8531    6.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.6629    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  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014367-3D
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
    0.0078   -2.0714   -1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.8449    0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -1.4037   -0.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.9478   -0.3269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4376   -0.7098    0.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9744   -1.2063    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -0.9999    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -0.5207   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    0.2481    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -0.0334   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -1.9964    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    0.0985   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    1.5944    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450    0.9682   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857   -0.7169   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    1.4854   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.6068    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    2.2962   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725   -0.1453    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    2.0571   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1199    1.2417    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -0.0786   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    0.1635    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -0.5235    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -2.2287    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.4811   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    0.1267   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -3.0735    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668   -1.8994   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    1.8535    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -2.8387   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -1.6094    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    0.7274   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -1.7989   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    2.1312   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    3.6470    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    3.0984   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818   -0.7801    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952    3.1370    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438    1.6868    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

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2025-04-26, 1410👍, 0💬