Molecule FYI-1004954

A

Molecule Summary:

ID: FYI-1004954
Names:
InChIKey: MUOKSQABCJCOPU-UHFFFAOYSA-M
SMILES: O=C([O-])c1ccc4c(c1)nc(Nc2cccc(Cl)c2)c3ccncc34

Received at FYIcenter.com on: 2023-10-04

Molecule ID: FYI-1004954 Edit

Molecule Structure InChIKey: MUOKSQABCJCOPU-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C([O-])c1ccc4c(c1)nc(Nc2cccc(Cl)c2)c3ccncc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004954
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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  2  1  0  0  0  0
  5  4  2  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  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 25  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004954-3D
FYIcenter.com

 36 39  0     0  0  0  0  0  0999 V2000
   -3.7928   -3.0487   -2.1402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -4.0092    0.4795 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1414   -3.0820   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -0.2503    0.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    0.9334    0.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    4.5410   -0.5041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    0.8559   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    2.1103   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    2.1442    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.2960    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.9439    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    0.7009   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.5300    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    3.3509    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    3.3568   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -1.6643    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -0.5459   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.0383    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    4.5064   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -0.9528   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -0.0903    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727   -2.9879    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -1.9196   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080   -1.0570    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -1.9717   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    1.5547   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -2.4048    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    3.4244    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    1.6769    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    3.4531   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -0.6072   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    5.4635   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -0.9124   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    0.6154    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774   -1.0977    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485   -2.7195   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-13, 2218👍, 0💬