Molecule FYI-1002251

A

Molecule Summary:

ID: FYI-1002251
Names:
InChIKey: VABIMMIJVWNHFI-UHFFFAOYSA-N
SMILES: O=C(O)COc1cc(Cl)ccc1C(=O)NCc2cccc(N(=O)=O)c2

Received at FYIcenter.com on: 2023-02-12

Molecule ID: FYI-1002251 Edit

Molecule Structure InChIKey: VABIMMIJVWNHFI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)COc1cc(Cl)ccc1C(=O)NCc2cccc(N(=O)=O)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002251
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.7000    0.0000 O   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
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  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
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002251-3D
FYIcenter.com

 38 39  0     0  0  0  0  0  0999 V2000
    6.3713    1.5135   -0.4736 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    1.0753    0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -2.8606   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    1.1589   -0.6653 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4239    1.5394    1.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    3.5156   -0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    2.3492    0.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -1.2581    1.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924    0.8818    0.1532 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7683   -1.9575    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -1.6043    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -0.9484    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.7622    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -0.5361    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    0.4422    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -2.3532   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -0.2099   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -1.5773   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -2.0271   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.2038    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -0.9553   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -0.8158   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    0.5748   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    1.9994   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    2.6119   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -3.0384    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.6930    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.3648    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.0281    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -3.1924   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -2.6597   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    2.2867    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -2.6083   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -0.7303   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463   -1.3195   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.4699   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    2.8128   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    3.9306   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 25  1  0  0  0  0
  6 38  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
$$$$

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2023-03-07, 1105👍, 0💬