Molecule FYI-1002927

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A

Molecule Summary:

ID: FYI-1002927
Names:
InChIKey: QOIYTRGFOFZNKF-UHFFFAOYSA-N
SMILES: O=C2C=C(N(Cc1ccc(Cl)nc1)CC(F)F)CO2

Received at FYIcenter.com on: 2023-04-27

Molecule ID: FYI-1002927 Edit

Molecule Structure InChIKey: QOIYTRGFOFZNKF-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2C=C(N(Cc1ccc(Cl)nc1)CC(F)F)CO2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002927
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5047    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    5.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    4.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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 N   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
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   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  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  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 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002927-3D
FYIcenter.com

 30 31  0     1  0  0  0  0  0999 V2000
    5.4956   -0.0709    0.9491 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486    2.6203    0.6741 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    2.8284   -1.1153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -2.6212    0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -4.0714   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    0.5834    0.0220 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0593    0.7827    1.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    1.0128   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -0.7305    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    1.6298    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -1.2117    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.7186   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -1.7408   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    1.9815   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -2.9517   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    0.1337   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    1.0214    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -0.1273   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    0.2131    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    2.0943   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    0.5446   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    1.3215    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    2.5253    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -1.0507    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.7885    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -1.7390   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    1.1112   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -0.1224   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    1.4901    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -0.5833   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1580👍, 0💬