Molecule FYI-1013980

A

Molecule Summary:

ID: FYI-1013980
Names:
InChIKey: YEZPBFAECVWUPG-XBXARRHUSA-N
SMILES: COc2ccc(OC)c(c1cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n1)c2

Received at FYIcenter.com on: 2025-02-14

Molecule ID: FYI-1013980 Edit

Molecule Structure InChIKey: YEZPBFAECVWUPG-XBXARRHUSA-N

Molecule Structure SMILES String: COc2ccc(OC)c(c1cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013980
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
   14.5639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1333    1.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3104    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0569    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645    4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8417    5.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4493    5.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027    2.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
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 19 18  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013980-3D
FYIcenter.com

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.9685    0.6276    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    1.2845    0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    0.9394    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.0879    2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -0.2021    3.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    0.3369    3.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.0571    4.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -0.2191    5.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    1.1557    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    1.5834    2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644    0.8079    2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602    1.5869    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703    1.3650    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013    2.2247    1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6095    0.1289    2.7716 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9723   -0.2388    3.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3527    0.1994    4.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5231    0.3131    5.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    0.9027    7.0162 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555    2.6396    6.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2494    0.3648    8.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5453    0.7482    7.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339    2.7419    1.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9876    2.7620    1.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    1.4859    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    0.9198   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0840   -0.4618    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -0.3769    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -0.8855    4.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909   -0.1890    6.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -1.2250    5.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    0.5370    5.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572   -0.1889    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844   -0.5390    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322    0.2304    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657   -1.3254    2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4064    0.4534    4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    0.0619    5.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    2.7774    6.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.0552    6.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8503    3.5520    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    2.1398    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 1272👍, 0💬