Molecule FYI-1008136

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A

Molecule Summary:

ID: FYI-1008136
Names:
InChIKey: XVHQGEOFAUWESF-UHFFFAOYSA-N
SMILES: Cc2cc1oc(=O)cc(CP(=O)(O)O)c1cc2C

Received at FYIcenter.com on: 2024-04-18

Molecule ID: FYI-1008136 Edit

Molecule Structure InChIKey: XVHQGEOFAUWESF-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc1oc(=O)cc(CP(=O)(O)O)c1cc2C

Download SDF Download SVG Structure in 2D SDF:

FYI-1008136
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.6125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.7000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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  2  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 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008136-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
   -2.9671    1.2704    0.2950 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -2.4051    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    2.5760   -0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    1.8673    1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    0.1599    0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -3.8020    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -0.0440   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -0.3009   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.8219   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -1.1077    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    1.3889   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.2152   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    0.3078    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -0.9502    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -1.5447   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    2.7494   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -2.6774   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    0.4751    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    0.4704   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    1.6900   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    2.0884   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -1.8065    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502   -1.7729   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    3.1003    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    2.7385   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    3.4879   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    0.8243   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    1.1867    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -0.4696    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    3.0043    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    2.1624    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-15, 1067👍, 0💬