Molecule FYI-1012467

A

Molecule Summary:

ID: FYI-1012467
Names:
InChIKey: MBDOTSGPKIBHQU-KXBFYZLASA-N
SMILES: O=C3C=CC2=C(CCCC[C@@H](CC1CCCC1)C[C@@H]2C(=O)O)C3

Received at FYIcenter.com on: 2024-09-06

Molecule ID: FYI-1012467 Edit

Molecule Structure InChIKey: MBDOTSGPKIBHQU-KXBFYZLASA-N

Molecule Structure SMILES String: O=C3C=CC2=C(CCCC[C@@H](CC1CCCC1)C[C@@H]2C(=O)O)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1012467
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
   12.1323    1.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8167    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5736    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4287    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919    5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    5.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    6.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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
  7  2  1  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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 12 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012467-3D
FYIcenter.com

 51 53  0  0  1  0  0  0  0  0999 V2000
    5.8545   -0.1840    0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -0.6429    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -0.6271   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -1.9096   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -2.5196    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -2.2110    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -2.5573    2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -3.9808    3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -4.2600    3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -4.8136    2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -4.0419    0.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9926   -2.5664    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -2.3885    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -2.9474    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -2.3027    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -1.0382    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.9273    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -4.3984    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -3.3648   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1293   -4.1584   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -4.0386   -2.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -5.0417   -1.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.1913    1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    0.1293   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -2.6116   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.8820    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -2.2021    3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -4.0538    4.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -4.7704    2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -3.3660    3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -5.0139    4.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -4.9092    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -5.8477    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -4.5251    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -2.0074    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -2.0793    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -2.8481    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -4.0438    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -2.6557   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -2.9785    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782   -2.0762    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -1.1551    2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413   -0.1500    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -0.3949    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -0.3831    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -5.2495   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -4.8667    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -2.6730   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -5.0414   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -1.6566    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -0.3214    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  3  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  6  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-28, 784👍, 0💬