Molecule FYI-1004745

A

Molecule Summary:

ID: FYI-1004745
Names:
InChIKey: VGYFMXBACGZSIL-VAWYXSNFSA-N
SMILES: O=C(O)CC(O)CC(O)/C=C/c3c(C1CC1)nc2ccccc2c3c4ccc(F)cc4

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004745 Edit

Molecule Structure InChIKey: VGYFMXBACGZSIL-VAWYXSNFSA-N

Molecule Structure SMILES String: O=C(O)CC(O)CC(O)/C=C/c3c(C1CC1)nc2ccccc2c3c4ccc(F)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004745
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  2  0  0  0  0
 24 12  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004745-3D
FYIcenter.com

 55 58  0     1  0  0  0  0  0999 V2000
   -1.3390    4.7914   -0.4964 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -2.9112   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875   -0.6477   -1.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411    0.8416    1.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4239   -1.0666    0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -1.8048   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -3.3111   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -4.1223    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -4.4773   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -1.9195   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.8559   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    0.4069   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.5781    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    0.5704    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.0740   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.5519   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -1.3552   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -1.5893   -0.3778 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5994   -0.4151    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    1.8355    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -0.5654    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -0.7170   -0.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1268    0.8425    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    1.9695    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    2.2510   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    1.9470    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132    0.3328    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    3.3453   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    3.0415    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    3.7406   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6727   -3.4794   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -4.7752    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8621   -5.3710   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0140   -0.9916   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3839    2.7428    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7232    2.9484    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    0.9378    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    1.9560   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    1.4129    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4398    1.2899    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    3.8899   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    3.3490    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -3.5292   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    0.2243   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6865    0.5798    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 18  1  0  0  0  0
  2 53  1  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4 31  1  0  0  0  0
  4 55  1  0  0  0  0
  5 31  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
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 15 37  1  0  0  0  0
 16 25  2  0  0  0  0
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 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 27  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 31  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

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2023-10-05, 2174👍, 0💬