Molecule FYI-1009326

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A

Molecule Summary:

ID: FYI-1009326
Names:
InChIKey: BGCRBAMIXWTAGY-UHFFFAOYSA-N
SMILES: O=C(O)Cc3csc(C2C=CC=C1OCCCC12)n3

Received at FYIcenter.com on: 2024-05-09

Molecule ID: FYI-1009326 Edit

Molecule Structure InChIKey: BGCRBAMIXWTAGY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)Cc3csc(C2C=CC=C1OCCCC12)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009326
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.6843    7.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    7.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    6.0357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    4.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    5.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  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  8  2  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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  1  0  0  0  0
 19 18  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009326-3D
FYIcenter.com

 34 36  0  0  1  0  0  0  0  0999 V2000
    1.7613   -0.6513   -2.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    0.2028   -2.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.9151   -3.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.5856   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    0.4461   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -0.7228   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -0.3721   -0.5346 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    1.3104   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    2.3374   -0.5794 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7967    3.1737    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    4.4059    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8407    4.9269   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438    4.4133   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492    4.9209   -2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    4.6349   -4.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    3.1390   -4.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    2.4740   -3.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    3.2734   -1.8195 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2625    1.6026   -0.6709 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    1.5573   -2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.0465   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.6193   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -1.7400   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    1.8080   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    2.7665    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    5.0194    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5418    5.7551   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6469    5.0807   -4.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1662    5.1126   -4.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419    2.7101   -4.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    2.9059   -5.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    1.4588   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    2.3447   -3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613    3.7636   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
$$$$

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2024-05-15, 1434👍, 0💬