Molecule FYI-1009761

A

Molecule Summary:

ID: FYI-1009761
Names:
InChIKey: SSFGTQITGFLQQI-UHFFFAOYSA-N
SMILES: CCCCS(=O)(=O)C2C=c1c(CCNC(C)=O)c[nH]c1=CC2

Received at FYIcenter.com on: 2024-05-17

Molecule ID: FYI-1009761 Edit

Molecule Structure InChIKey: SSFGTQITGFLQQI-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCS(=O)(=O)C2C=c1c(CCNC(C)=O)c[nH]c1=CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009761
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.2003    6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    9.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   10.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    5.5046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    5.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    4.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    2.0924    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
    7.3412    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0105    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    2.4249    0.0000    0.0000 N   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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009761-3D
FYIcenter.com

 46 47  0  0  1  0  0  0  0  0999 V2000
    0.8003    2.5852    4.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    2.6199    4.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    2.6759    3.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    2.7088    3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    2.8497    1.4998 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    1.6448    0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    4.1557    1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    2.7967    1.5926 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2788    2.8408    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673    3.8342   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6399    4.1129   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154    3.2742   -2.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    3.4425   -3.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6054    2.6726   -5.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215    1.4020   -5.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0710    0.8179   -6.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6065    0.7864   -4.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3195    5.2717   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2370    5.7430   -0.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    4.9077    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    4.9551    1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    3.8902    2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    2.5421    5.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9936    1.8096    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631    2.0502   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900    3.5469   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226    2.2151   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8156    4.4864   -4.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418    3.1325   -5.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041    1.4993   -7.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980   -0.1124   -6.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921    0.6132   -6.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823    5.8343   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9180    3.3967    3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
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 20 21  2  0  0  0  0
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 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
$$$$

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2024-05-22, 983👍, 0💬