Molecule FYI-1003251

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A

Molecule Summary:

ID: FYI-1003251
Names:
InChIKey: WMMOQXUHJFDPAF-UHFFFAOYSA-N
SMILES: CCOc2cccc(S(=O)(=O)c1ccc(N)cc1)c2

Received at FYIcenter.com on: 2023-05-29

Molecule ID: FYI-1003251 Edit

Molecule Structure InChIKey: WMMOQXUHJFDPAF-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc2cccc(S(=O)(=O)c1ccc(N)cc1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003251
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003251-3D
FYIcenter.com

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.8659    0.4685   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.6888   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.8761    1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    1.1515    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    1.1615    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5001    1.4608    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    1.7713    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.7837    2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765    2.2360    4.1310 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    1.4601    5.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265    2.1690    4.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357    3.9466    4.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    4.2708    4.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    5.6135    5.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    6.6352    4.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752    7.9638    5.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    6.2889    4.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335    4.9499    3.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    1.4481    2.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    0.2991   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    1.3369    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -0.3941    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    1.5793   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -0.1914   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    0.9349   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566    1.4538   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690    2.0033    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    3.4944    5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    5.8570    5.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    8.1745    5.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    8.6499    4.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6115    7.0645    3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.7069    3.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    1.4240    3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  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 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
$$$$

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2023-06-12, 3787👍, 0💬