Molecule FYI-1003635

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A

Molecule Summary:

ID: FYI-1003635
Names:
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
SMILES: Nc2ccc(S(=O)(=O)c1ccc(N)cc1)cc2

Received at FYIcenter.com on: 2023-07-14

Molecule ID: FYI-1003635 Edit

Molecule Structure InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc2ccc(S(=O)(=O)c1ccc(N)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003635
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   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
    2.4249    2.8000    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
    1.2124    0.7000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  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
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003635-3D
FYIcenter.com

 29 30  0     0  0  0  0  0  0999 V2000
   -0.0023    1.6190    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    2.3500   -1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    2.3490    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -1.8505    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -1.8584   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.5999    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    0.5819   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.1926    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.1896   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.1932   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    0.1899    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.6214    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -0.6263   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203   -0.6206   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -0.6258    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.0280    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -1.0339   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    0.4927    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.4912   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.4906   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.4882    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.9333    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.9390   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.9324   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.9386    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419   -2.1455    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -2.1449   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -2.1554   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -2.1549    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 3280👍, 0💬