Molecule FYI-1002975

A

Molecule Summary:

ID: FYI-1002975
Names:
InChIKey: YWADNYXPKZWHLZ-UHFFFAOYSA-N
SMILES: O=C(O)c1ccccc1C4CCN(C(=O)c3cn2ccccc2n3)CC4

Received at FYIcenter.com on: 2023-05-03

Molecule ID: FYI-1002975 Edit

Molecule Structure InChIKey: YWADNYXPKZWHLZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c1ccccc1C4CCN(C(=O)c3cn2ccccc2n3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002975
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8498    5.6000    0.0000 O   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    7.7000    0.0000 O   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
    1.2125    6.3000    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    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    3.5000    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
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   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
    9.7660    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  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
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
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 19 18  1  0  0  0  0
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 24 16  1  0  0  0  0
 25 13  1  0  0  0  0
 26 25  1  0  0  0  0
 26 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002975-3D
FYIcenter.com

 45 48  0     0  0  0  0  0  0999 V2000
   -1.9766   -2.5991   -1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    0.2202    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -1.5628    1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -1.5573   -0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -0.1449    0.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    0.4759   -0.5802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.4824    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.3393    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -1.5307   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.5768    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -2.3955   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    0.4033   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -1.7565   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    0.4200    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    1.2103   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.8871   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649    1.2434   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    2.0338   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    2.0503   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -0.4121    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584   -1.2952    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    0.9092   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    0.0221    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    2.2215   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6823   -2.1704   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -1.1434    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    0.0174    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -3.0906   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -2.9945    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    1.2162   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4489   -2.2704    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4417   -0.3477    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 45  1  0  0  0  0
  3 20  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
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  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 31  1  0  0  0  0
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 11 35  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2277👍, 0💬