Molecule FYI-1005896

A

Molecule Summary:

ID: FYI-1005896
Names:
InChIKey: RVOHRYJJXCFNQS-YEJXKQKISA-N
SMILES: CC[C@H](C)[C@H](C(=O)O)n2cc3cc(O)c(=O)c4c(c1ccccc1)ccc(c2=O)c34

Received at FYIcenter.com on: 2023-11-19

Molecule ID: FYI-1005896 Edit

Molecule Structure InChIKey: RVOHRYJJXCFNQS-YEJXKQKISA-N

Molecule Structure SMILES String: CC[C@H](C)[C@H](C(=O)O)n2cc3cc(O)c(=O)c4c(c1ccccc1)ccc(c2=O)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005896
FYIcenter.com

 30 33  0  0  1  0  0  0  0  0999 V2000
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    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
    2.4248    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    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
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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
    0.0000    4.2000    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
  3  4  1  1  0  0  0
  5  3  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
  5  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  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 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005896-3D
FYIcenter.com

 51 54  0     1  0  0  0  0  0999 V2000
   -2.0698    2.6955   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    1.0170   -2.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -1.1415   -1.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -4.0365   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -1.8875    0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    0.3935   -0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    0.5548   -0.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6361   -0.1177    0.9764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1611    0.0818    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -0.0009   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.3100   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -1.1447   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    1.5414   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -0.8869   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    0.3701    2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.2290   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    0.0296   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    0.8499    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9694   -0.6093    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    2.3894   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -2.4954   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -1.6203   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    2.1549    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -2.7422   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    0.7153    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711    0.6351    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    0.6675   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.5073    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    0.5395   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.4594    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    1.6247   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -1.2012    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7029   -1.6679    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    3.4154   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -3.3215   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    3.0108    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111    0.6737   -3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.6701    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7279   -2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -3.9880   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    0.4445    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    0.5019   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784    0.3596    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
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  2 45  1  0  0  0  0
  3 17  2  0  0  0  0
  4 24  1  0  0  0  0
  4 48  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
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 12 14  2  0  0  0  0
 12 21  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  2  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 23 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 423👍, 0💬