Molecule FYI-1007935

A

Molecule Summary:

ID: FYI-1007935
Names:
InChIKey: FABANBOJFXYSHH-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NC(Cc1cccc(O)c1)C(=O)O

Received at FYIcenter.com on: 2024-03-21

Molecule ID: FYI-1007935 Edit

Molecule Structure InChIKey: FABANBOJFXYSHH-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OC(=O)NC(Cc1cccc(O)c1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007935
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.5746    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    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
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  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  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007935-3D
FYIcenter.com

 39 39  0     1  0  0  0  0  0999 V2000
    2.2240    0.5594   -0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -3.5462   -1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.1180    1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -4.3750    0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    3.0094   -1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -1.0402   -0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    1.4861    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -1.9701    0.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7177   -1.6976   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -0.2964   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    2.2109   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    0.7078    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    2.4757    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -0.1944    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -3.4087   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    0.7131   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -0.0461    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    2.0073   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    1.2483    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518    2.2749    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -1.8651    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.8710   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -2.4207    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    2.7301   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    1.4981   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    2.9442   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.3769    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    1.3318    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -0.1839    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    2.8305    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    3.3494    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    2.0785    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -1.0285   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    0.5027   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -0.8388    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    1.4569    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    3.2812    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -4.4885   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    2.6473   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

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