Molecule FYI-1004877

A

Molecule Summary:

ID: FYI-1004877
Names:
InChIKey: MLUGBMDWHUTRIN-UHFFFAOYSA-N
SMILES: O=s2sc(c1ccccc1)nn2c3cc(Cl)cc(Cl)c3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004877 Edit

Molecule Structure InChIKey: MLUGBMDWHUTRIN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=s2sc(c1ccccc1)nn2c3cc(Cl)cc(Cl)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004877
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.8176    6.5292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    2.3292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    0.6458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.9369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.8719    0.0000 C   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  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
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  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
 20 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004877-3D
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.0365   -0.1649    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.0134    0.3898 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.6601    1.5864   -0.7742 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.6951   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    1.4459   -3.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    2.7961   -3.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    3.5117   -4.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    2.8824   -5.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    1.5318   -5.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    0.8099   -4.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -0.5825   -1.9239 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -1.0836   -0.7157 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -2.4759   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004   -3.3298   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -4.6933   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -5.7037   -2.2085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -5.2467    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -4.4230    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -5.0813    2.4877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -3.0621    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    3.3147   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006    4.5633   -4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    3.4471   -6.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.0454   -6.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -0.2360   -4.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -2.9327   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -6.3045    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -2.4723    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
$$$$

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2023-10-15, 892👍, 0💬