Molecule FYI-1002882

A

Molecule Summary:

ID: FYI-1002882
Names:
InChIKey: CPFIGMBLLZNRDF-UHFFFAOYSA-N
SMILES: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc2ccccc2

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002882 Edit

Molecule Structure InChIKey: CPFIGMBLLZNRDF-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002882
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    6.3000    0.0000 O   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
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002882-3D
FYIcenter.com

 50 51  0     0  0  0  0  0  0999 V2000
   -4.3911   -3.0383   -0.1140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575   -0.0200    0.3433 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -1.1922   -1.1686 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.8709   -1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542    1.3393   -0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865   -1.1228   -0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.2328   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    3.5168   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    2.4394    0.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -0.0650    2.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    3.6265    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    3.5505    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.4677   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -0.8371   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -0.3720   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.7002   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    1.6468   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    2.4101    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -1.9094   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -1.6769   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -2.2326    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -2.2825    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    2.4880   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7352   -3.1141   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3599   -2.3748    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    1.1496   -1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    4.4517    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9290    4.5065    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6397   -1.8491    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3289   -3.7257   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -1.0131    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399   -2.4102    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.1007   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    1.7292   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.5024   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  2  0  0  0  0
  9 11  1  0  0  0  0
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  9 35  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
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 16 34  1  0  0  0  0
 18 23  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 28  2  0  0  0  0
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 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1923👍, 0💬