Molecule FYI-1007736

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A

Molecule Summary:

ID: FYI-1007736
Names:
InChIKey: XTKFUNRNKYNBAE-UHFFFAOYSA-N
SMILES: CSc1ccc(Cl)cc1C(=O)NCCC(=O)N(C)C

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007736 Edit

Molecule Structure InChIKey: XTKFUNRNKYNBAE-UHFFFAOYSA-N

Molecule Structure SMILES String: CSc1ccc(Cl)cc1C(=O)NCCC(=O)N(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007736
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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
    3.6373    2.8000    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
    7.2750    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 S   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
    9.6996    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
  2  1  2  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10 11  1  0  0  0  0
  8 10  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007736-3D
FYIcenter.com

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.7967   -0.3720    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.3484    0.4924 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.9159    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.4642    2.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    1.3624    3.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    2.7244    3.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    3.8350    4.2120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    3.1918    2.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    2.2960    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    2.9304   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    4.0918    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    2.1894   -1.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    2.7025   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    3.4369   -3.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    3.9362   -4.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.7167   -4.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    4.6309   -5.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779    4.8972   -5.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    5.1441   -6.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -1.0115    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    0.6335    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -0.7761    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.5984    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    0.9924    4.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    4.2620    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    1.2232   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.3651   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.8410   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7529   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    4.2905   -2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    4.4927   -4.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    5.9800   -5.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    4.4490   -6.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    4.9262   -6.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    4.6913   -7.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    6.2292   -6.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
$$$$

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2024-03-23, 134👍, 0💬