Molecule FYI-1007724

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A

Molecule Summary:

ID: FYI-1007724
Names:
InChIKey: NBQWYWPBECSZLT-UHFFFAOYSA-N
SMILES: COc1ccc(Cl)cc1C(=O)NCCC(=O)N(C)C

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

Molecule ID: FYI-1007724 Edit

Molecule Structure InChIKey: NBQWYWPBECSZLT-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(Cl)cc1C(=O)NCCC(=O)N(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007724
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 O   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
   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
    9.6996    6.3000    0.0000 Cl  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
    7.2748    0.7000    0.0000 O   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
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 N   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  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
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  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  2  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007724-3D
FYIcenter.com

 36 36  0     0  0  0  0  0  0999 V2000
    3.5060    3.3867    0.1592 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -2.2924    0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    1.6464    0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -1.6885   -1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.3988   -1.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    0.0907    0.9389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -0.4432   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    0.0975   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040    0.5342    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -0.0745   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.5338   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -0.9717    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2731   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.9142    2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -1.2311    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -0.5213    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    1.7236    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    0.8264    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -3.1351    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142   -0.6737   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -1.3617   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -0.6333   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    1.0252   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    1.3153   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    1.9872   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    1.0728    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437    1.8835    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    0.3939    2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -1.7773    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -1.8349    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739   -1.0999    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -1.1579    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.1646    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -4.1483    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -2.8527    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -3.1798    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  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, 154👍, 0💬