Molecule FYI-1013953

A

Molecule Summary:

ID: FYI-1013953
Names:
InChIKey: KLXISAQCVWIOHA-XBXARRHUSA-N
SMILES: Cc2ccc(c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1)c(C)c2

Received at FYIcenter.com on: 2025-02-13

Molecule ID: FYI-1013953 Edit

Molecule Structure InChIKey: KLXISAQCVWIOHA-XBXARRHUSA-N

Molecule Structure SMILES String: Cc2ccc(c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1)c(C)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013953
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   16.2722    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8799    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0569    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0953    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3105    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 21  5  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013953-3D
FYIcenter.com

 42 43  0     0  0  0  0  0  0999 V2000
   -6.0885    1.1868    0.3907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -2.2017    0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2576    1.8213    1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438    1.9909   -0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -1.8099    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -1.4359    1.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -0.6527   -1.3444 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.1296    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.5991   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -0.5272    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    1.5181    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.0607   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    1.4491   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -0.3225   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.1725    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    2.1778    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -2.0882   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -1.4010   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -0.7436   -1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    2.1549   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    0.2550   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6635    1.6440   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    0.0040   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    1.3014   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  2  0  0  0  0
  5  6  1  0  0  0  0
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  5 31  1  0  0  0  0
  6 10  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
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  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
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 16 27  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1302👍, 0💬