Molecule FYI-1013258

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A

Molecule Summary:

ID: FYI-1013258
Names:
InChIKey: BVTAJSRYCSZIDB-UHFFFAOYSA-N
SMILES: ON1C=CC=CC1SCCCCCCSC2C=CC=CN2O

Received at FYIcenter.com on: 2024-11-29

Molecule ID: FYI-1013258 Edit

Molecule Structure InChIKey: BVTAJSRYCSZIDB-UHFFFAOYSA-N

Molecule Structure SMILES String: ON1C=CC=CC1SCCCCCCSC2C=CC=CN2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013258
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.5493    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 S   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
    1.2125    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
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013258-3D
FYIcenter.com

 46 47  0  0  1  0  0  0  0  0999 V2000
    1.0872   -0.1752   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.0707   -0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -1.1820   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -1.1192   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    0.1698   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    1.2940   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.3078   -0.0878 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5964    2.1865    1.4868 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    2.1712    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    2.9223    2.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    2.9066    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    3.6346    4.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    3.6106    4.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    4.3394    5.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    4.2560    5.3847 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    5.2314    6.9029 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.3321    4.5012    8.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    5.0147    8.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    6.3396    8.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767    7.0691    7.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521    6.5830    6.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1244    7.4794    6.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.8106    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -2.1311   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -2.0143   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618    0.2085   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    2.2560   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.8690   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.1400    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    2.6458    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    3.9618    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    2.4573    3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    1.8695    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    3.3812    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    4.6717    4.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    3.1585    4.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    2.5678    4.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    4.0840    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    5.3835    5.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    3.8679    6.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085    5.3018    7.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327    3.5193    8.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    4.4629    9.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    6.7361    9.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657    8.0875    7.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    7.7668    5.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
$$$$

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2024-12-18, 743👍, 0💬