Molecule FYI-1009524

A

Molecule Summary:

ID: FYI-1009524
Names:
InChIKey: LEHXXRWXCBUQBL-UHFFFAOYSA-N
SMILES: O=S(=O)(NCC1C=CC=CC1N2CCOCC2)C3C=CC=CC3

Received at FYIcenter.com on: 2024-05-13

Molecule ID: FYI-1009524 Edit

Molecule Structure InChIKey: LEHXXRWXCBUQBL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=S(=O)(NCC1C=CC=CC1N2CCOCC2)C3C=CC=CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009524
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.0124    0.0000 O   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
    2.9373    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   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
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  6  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
 17 12  1  0  0  0  0
 18  2  1  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
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009524-3D
FYIcenter.com

 47 49  0  0  1  0  0  0  0  0999 V2000
    1.1217    0.8678    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    0.4135    1.3900 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.0766    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -0.8857    2.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -0.9077    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -2.1169    2.9193 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5364   -3.4243    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -4.2140    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -3.8156    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   -2.8176    1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.0191    3.0740 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1993   -2.3409    4.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -3.7040    4.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -3.9162    5.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.9543    6.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.5989    6.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241   -1.3857    5.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.6531    2.7229 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3287    2.9443    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    3.3382    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    2.5105    3.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    1.4928    3.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    1.1359    3.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -1.7505    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8618   -0.9766    2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719   -3.8805    5.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -4.4662    4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -4.9035    6.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -3.9218    4.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -0.9879    7.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7268   -1.5143    6.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -0.3503    5.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    1.8049    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    3.5482    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2312    1.5730    4.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  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
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
$$$$

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2024-05-16, 194👍, 0💬