Molecule FYI-1010976

A

Molecule Summary:

ID: FYI-1010976
Names:
InChIKey: AOQHLZRFTGEXJG-UHFFFAOYSA-N
SMILES: CCOC(=O)c4ccc3NC(c1ccc(C(=O)O)cc1)C2COCC2c3c4

Received at FYIcenter.com on: 2024-07-18

Molecule ID: FYI-1010976 Edit

Molecule Structure InChIKey: AOQHLZRFTGEXJG-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c4ccc3NC(c1ccc(C(=O)O)cc1)C2COCC2c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1010976
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   13.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   13.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    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 10  1  0  0  0  0
 12 11  2  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  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  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
 24 23  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 25  8  1  0  0  0  0
 26 25  2  0  0  0  0
 26  5  1  0  0  0  0
 27  4  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010976-3D
FYIcenter.com

 48 51  0  0  1  0  0  0  0  0999 V2000
    1.5001   -1.2041    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -0.2441   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.0081   -1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -1.5376   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -1.2188    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   -2.6881   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -3.4828   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -4.6187   -1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492   -4.9923   -2.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544   -6.1021   -3.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -6.6560   -4.7161 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0581   -7.8400   -5.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -9.1001   -5.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909  -10.2243   -5.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734  -10.1039   -6.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0453  -11.3371   -6.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394  -12.2958   -7.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851  -11.3210   -6.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723   -8.8410   -6.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -7.7172   -5.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -5.5293   -5.6843 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9182   -5.9461   -6.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -6.0016   -5.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -5.0952   -4.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -4.4807   -4.9061 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7605   -4.1640   -3.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224   -3.0277   -2.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.6733    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -1.9594    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -1.7474   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496    0.3221    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.4774   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   -3.2276   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -5.2157   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164   -6.8139   -3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4469   -9.2219   -4.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041  -11.1968   -5.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7230  -10.5874   -6.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8109   -6.7464   -6.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -5.0972   -6.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -5.1799   -7.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -6.9010   -7.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -5.6733   -3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -4.3393   -4.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -3.5596   -5.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -2.4089   -3.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  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
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
$$$$

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2024-08-06, 1212👍, 0💬