Molecule FYI-1013275

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A

Molecule Summary:

ID: FYI-1013275
Names:
InChIKey: XNIRFGAQZCOTBC-UHFFFAOYSA-N
SMILES: COP(O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C

Received at FYIcenter.com on: 2024-12-02

Molecule ID: FYI-1013275 Edit

Molecule Structure InChIKey: XNIRFGAQZCOTBC-UHFFFAOYSA-N

Molecule Structure SMILES String: COP(O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1013275
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6374    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013275-3D
FYIcenter.com

 44 44  0     1  0  0  0  0  0999 V2000
    3.0207    1.5869   -0.3180 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.0201    0.4228    0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.8659    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    1.2278   -1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -2.0732   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.5073    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -0.7623    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    0.4792    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -0.7372   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -2.2286   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -3.2543   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -2.3286    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -0.8900   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    1.3432   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    1.1417    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.4292    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    1.6706    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    1.6457    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.9539    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -1.6429   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -3.2478   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -2.0134   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -1.5559   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -4.2108   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -3.3312    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -3.1974   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -3.3492    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -1.6557    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -2.2132    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -1.5376    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -1.3948   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072   -0.8108   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    0.9360   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    2.3879   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    1.3506   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3101    1.1416    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    2.1824    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    0.5886    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    2.6305    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    2.5947    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    1.4590   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    1.9972    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    0.4465    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    0.4515    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  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
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
$$$$

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2024-12-18, 978👍, 0💬