Molecule FYI-1004920

A

Molecule Summary:

ID: FYI-1004920
Names:
InChIKey: SBHXBEYRIWDOQO-LSHDLFTRSA-N
SMILES: Cc3cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c1cc(I)cc(I)c1O)cc2)n3

Received at FYIcenter.com on: 2023-09-30

Molecule ID: FYI-1004920 Edit

Molecule Structure InChIKey: SBHXBEYRIWDOQO-LSHDLFTRSA-N

Molecule Structure SMILES String: Cc3cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c1cc(I)cc(I)c1O)cc2)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004920
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    9.8000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   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 N   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 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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.2876    0.0000 O   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  3  2  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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19 18  2  0  0  0  0
 19  3  1  0  0  0  0
 20  2  1  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 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 28 21  1  0  0  0  0
 29  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004920-3D
FYIcenter.com

 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.2398   -5.3501   -2.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -4.2020   -2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -3.0816   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -2.0525   -1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -0.8186   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -2.1108   -1.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -3.2550   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -3.3472   -1.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -3.8665   -0.0047 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -3.6715   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -3.3015    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -5.6218   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -6.4657   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -7.8469   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -9.7706   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927  -10.6571   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039  -12.1062   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215  -12.5596   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873  -13.9223   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546  -14.5979   -0.2633 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533  -14.8386   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742  -14.3838   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062  -15.7825   -0.7101 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552  -13.0210   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462  -12.5619   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -7.5359    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -6.1523    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -4.3067   -1.9865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -5.1891   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -6.2668   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2076   -0.8560   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.0669   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -0.7165    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -2.5440   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -6.0614   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -8.4831   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572  -10.3720    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346  -11.8458   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355  -15.8972   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408  -13.3338   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -7.9472    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -5.5018    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  2  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  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 27  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 1592👍, 0💬