Molecule FYI-1007184

A

Molecule Summary:

ID: FYI-1007184
Names:
InChIKey: CPSQQDVXLQZHGH-DHZHZOJOSA-O
SMILES: CC(=O)[OH+]c2cc(/C=C/c1ccc(C(F)(F)F)cc1)nc3ccccc23

Received at FYIcenter.com on: 2024-02-06

Molecule ID: FYI-1007184 Edit

Molecule Structure InChIKey: CPSQQDVXLQZHGH-DHZHZOJOSA-O

Molecule Structure SMILES String: CC(=O)[OH+]c2cc(/C=C/c1ccc(C(F)(F)F)cc1)nc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007184
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   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
    3.6373    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    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
    6.0622    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    7.7000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.0999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.6999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007184-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.9849    1.5621    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.7244    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    2.3892    2.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    1.0812    0.6036 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.5908    1.0652    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    1.1300    1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    1.1158    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286    1.2105    3.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685    1.2122    3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4988    1.2843    4.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937    0.7295    5.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    0.7843    6.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    1.3833    6.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983    1.4454    8.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1583    0.8976    9.1705 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9860    0.7889    7.9980 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020    2.7224    8.4600 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5095    1.9213    5.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706    1.8687    4.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    1.0027    0.6527 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227    0.8981   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970    0.7686   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    0.6578   -2.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    0.6767   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.8065   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    0.9182   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    1.9392    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    0.5051    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    2.1336    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    0.8609   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    1.1747    2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    1.2941    3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3826    1.1671    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0280    0.2315    5.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3073    0.3465    7.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965    2.3829    5.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011    2.2940    3.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    0.7558   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5661    0.5600   -3.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    0.5943   -4.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.8233   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-18, 959👍, 0💬