Molecule FYI-1006332

A

Molecule Summary:

ID: FYI-1006332
Names:
InChIKey: QCWHIXJXDBBMQS-UHFFFAOYSA-N
SMILES: O=N(=O)CC3CNc2nc(c1ccco1)nn2C3c4ccc(O)cc4O

Received at FYIcenter.com on: 2023-12-09

Molecule ID: FYI-1006332 Edit

Molecule Structure InChIKey: QCWHIXJXDBBMQS-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)CC3CNc2nc(c1ccco1)nn2C3c4ccc(O)cc4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006332
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7088    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5586    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3463    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9218    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5326    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
    1.3315    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  2  5  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  5 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006332-3D
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
    3.0634    1.3099   -2.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.1251   -2.3845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -0.4038   -3.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.7465   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -0.7957   -0.8021 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2586   -1.3744   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -2.7672   -2.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -3.5739   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471   -4.8732   -1.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -5.1509    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905   -6.5629    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -7.6686    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -8.8116    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -8.3405    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -6.9813    2.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -4.0659    1.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -3.0758    0.1852 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.6372    0.4885 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8069   -1.2086    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -1.8838    2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -1.4180    3.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -0.2657    3.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    0.2350    4.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191    0.4197    3.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -0.0501    2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.6386    2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -1.7305   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -0.2796   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    0.2315   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268   -1.2997   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -0.8239   -2.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -3.1953   -3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -7.6363   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366   -9.8489    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -8.8171    3.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344   -1.4742    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -2.7905    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -1.9689    3.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -0.3283    4.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    1.3160    3.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    1.3504    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
$$$$

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2023-12-17, 377👍, 0💬