Molecule FYI-1005861

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Molecule Summary:

ID: FYI-1005861
Names:
InChIKey: CVBDINVMXXPIDE-UHFFFAOYSA-N
SMILES: CCOC(=O)C1CCCCN1Cc3coc(c2ccco2)n3

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005861 Edit

Molecule Structure InChIKey: CVBDINVMXXPIDE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)C1CCCCN1Cc3coc(c2ccco2)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005861
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    4.6185    0.0000 N   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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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
 11  6  1  0  0  0  0
 12 11  1  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  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  2  0  0  0  0
 22 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005861-3D
FYIcenter.com

 42 44  0     1  0  0  0  0  0999 V2000
    4.3960    0.9246    0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    1.1995   -1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    1.3603   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.4306    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.8006   -0.0099 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8885    0.0822    0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -0.7542    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5346   -1.8505   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -3.2326   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -2.1280    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -3.2440   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.2186    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.5645   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.5602    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.3368   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    2.1722    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.5864   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    0.3420    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    2.4270    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    0.8155   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079    0.3010   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -0.4505    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -0.8512    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -1.8289   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -1.6635   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872   -3.5005    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -3.9828   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -2.3353    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -2.1682    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -3.1223   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -4.2144   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    1.1646    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -0.0935    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    1.8968   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    2.1293   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.9779    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    2.4545    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    1.6197    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.3751    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    1.4524   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4235    0.4580   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447   -1.0308    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$

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2023-11-25, 1616👍, 0💬