Molecule FYI-1001953

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Molecule Summary:

ID: FYI-1001953
SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O

Received at FYIcenter.com on: 2023-01-05

Molecule ID: FYI-1001953 Edit

Molecule Structure SMILES String: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001953
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  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
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001953-3D
FYIcenter.com

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.5363   -0.2045   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -0.0739   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    1.1766    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    1.2972    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    0.1310   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -1.1142   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.2199   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    0.2084   -0.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -0.8533    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516   -1.5908    1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -2.7077    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -3.0924    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -2.3350   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843   -1.2196   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.3343   -1.8715 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -1.2524    2.3538 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    2.6852    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    3.1533   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    3.9957   -0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    2.6364   -2.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    0.7736    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -0.7332   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -0.7614    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    2.0711    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069   -2.0359   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -2.2063   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    0.5930   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768   -3.2721    2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -3.9755    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045   -2.6254   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    3.4305    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    2.7206    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    2.0221   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
$$$$

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2023-01-30, 2595👍, 0💬