Molecule FYI-1012670

A

Molecule Summary:

ID: FYI-1012670
Names:
InChIKey: INDFMVADKKBSSU-UHFFFAOYSA-N
SMILES: Cc2c(C(=O)O)cc(c1cc(Br)ccc1OC(F)(F)F)n2CC3CCCCC3

Received at FYIcenter.com on: 2024-10-08

Molecule ID: FYI-1012670 Edit

Molecule Structure InChIKey: INDFMVADKKBSSU-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2c(C(=O)O)cc(c1cc(Br)ccc1OC(F)(F)F)n2CC3CCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1012670
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.4515    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    8.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    7.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8137    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7261    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    0.0000    0.0000 C   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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 13  5  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28 27  2  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012670-3D
FYIcenter.com

 49 51  0     0  0  0  0  0  0999 V2000
    3.6219   -0.6124    3.4077 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    1.8367   -2.1791 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    3.1000   -2.6573 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    4.0251   -1.8899 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    2.7880   -0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    1.1601    1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.2186    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.3310   -0.3730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -2.1604   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -3.3953   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -2.4679   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -4.6066   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -3.6814   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -0.9780   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -4.9041   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    0.5069    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -0.4923   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.2538    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371    0.8862    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    0.8810    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -1.3467   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    2.0062    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    0.3507    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    0.0998    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    2.3504    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    0.4441    2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    1.5693    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    2.9361   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -1.9367    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -3.1971   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7105   -2.6530   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -1.6004   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4893   -5.2284   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.5476    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -0.7377   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -1.8390   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -2.1542   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.7679    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    3.2285    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    1.8523    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473    1.2099    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 22  1  0  0  0  0
  5 28  1  0  0  0  0
  6 23  1  0  0  0  0
  6 49  1  0  0  0  0
  7 23  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 1327👍, 0💬