Molecule FYI-1005592

A

Molecule Summary:

ID: FYI-1005592
Names:
InChIKey: SKXPAZGKTYUIKU-QGMBQPNBSA-N
SMILES: COc3cc(/C=N/n1cnnc1c2cc(N(=O)=O)cc(N(=O)=O)c2)ccc3O

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005592 Edit

Molecule Structure InChIKey: SKXPAZGKTYUIKU-QGMBQPNBSA-N

Molecule Structure SMILES String: COc3cc(/C=N/n1cnnc1c2cc(N(=O)=O)cc(N(=O)=O)c2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005592
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.3022    1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0112    2.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0515    3.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6796    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3886    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    1.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9359    1.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5585    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    5.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    7.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    8.2345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    7.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  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  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  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 22  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 28 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005592-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    7.2078    3.2379   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298    2.1002   -0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    2.2993   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    3.5424   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    3.6249   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    4.9504   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    5.0539    0.1954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    6.2802    0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    7.3560   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    8.3250   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    7.8986    0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    6.6679    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    5.8796    1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    4.4812    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    3.7325    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.2658    2.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    1.7523    1.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    1.6303    3.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    4.3667    4.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    5.7679    4.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    6.4493    5.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    5.7418    6.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    7.6871    5.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    6.5240    3.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    2.4726    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    1.2308    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    1.1507   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888   -0.0683   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    2.9018   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345    3.9603   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418    3.7019   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    4.4489   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    5.8134   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    7.3752   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    3.9688    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    3.7836    5.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3221    2.5271    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.3444    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450   -0.7591    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  2  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 1726👍, 0💬