Molecule FYI-1010972

A

Molecule Summary:

ID: FYI-1010972
Names:
InChIKey: PKLMURCCWJMCHM-UHFFFAOYSA-N
SMILES: CCOC(=O)c4ccc3NC(c1ccc(C(=O)O)cc1)C2C(O)C=CC2c3c4

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

Molecule ID: FYI-1010972 Edit

Molecule Structure InChIKey: PKLMURCCWJMCHM-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c4ccc3NC(c1ccc(C(=O)O)cc1)C2C(O)C=CC2c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1010972
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    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
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    8.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  1  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 14  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 22  1  0  0  0  0
 27 26  2  0  0  0  0
 27 19  1  0  0  0  0
 28  4  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010972-3D
FYIcenter.com

 49 52  0  0  1  0  0  0  0  0999 V2000
    1.6424   -1.0422   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.1120   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.6315   -1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -0.0136   -1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.7542   -0.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.2202   -3.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133   -0.4536   -3.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -0.2239   -4.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975    0.6787   -5.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759    1.0414   -6.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    1.7940   -7.8159 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4869    1.9854   -9.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    1.4744  -10.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    1.5025  -11.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679    2.0708  -11.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771    2.0409  -12.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    2.0728  -13.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9138    1.8969  -12.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319    2.6348  -10.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442    2.5859   -9.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    3.0404   -7.0606 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2483    3.9719   -7.8482 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8164    4.5168   -9.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    3.0517   -8.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1782   -7.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    2.4559   -6.0804 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7267    1.3421   -5.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    1.0862   -3.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.4765   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.8257   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -0.6990   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -0.1974    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    0.9121   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -1.1345   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1314    1.1028  -12.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2248    1.6802  -11.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000    3.1321  -10.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066    3.0022   -8.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    3.5900   -6.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    4.8024   -7.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880    5.3181   -8.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834    3.0779   -8.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    1.3585   -7.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    3.2342   -5.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    1.6268   -3.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  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 28  2  0  0  0  0
  7  8  2  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 37  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 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  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 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  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
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
$$$$

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2024-08-06, 1050👍, 0💬