Molecule FYI-1003078

A

Molecule Summary:

ID: FYI-1003078
Names:
InChIKey: JSVKBHRVVSDCCL-UHFFFAOYSA-N
SMILES: CC(C)CCN3c2cc(Nc1ccc(O)c(C#N)c1)cnc2N(C)C(=O)C3C

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003078 Edit

Molecule Structure InChIKey: JSVKBHRVVSDCCL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CCN3c2cc(Nc1ccc(O)c(C#N)c1)cnc2N(C)C(=O)C3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003078
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.3369    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    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
    6.0622    2.1000    0.0000 N   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
    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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  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
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  3  0  0  0  0
 19 16  2  0  0  0  0
 19 11  1  0  0  0  0
 20  9  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  7  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 27  6  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003078-3D
FYIcenter.com

 53 55  0  0  1  0  0  0  0  0999 V2000
    6.9306   -1.5918   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289   -0.1647    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855    0.6515   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465    0.5127    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -0.0907    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -0.1997    2.7990 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -1.4295    3.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -2.6644    2.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -3.8809    3.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -5.0904    2.9715 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -6.2719    3.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -6.2374    4.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -7.3932    5.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -8.6062    4.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -9.7367    5.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -8.6722    3.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -9.9088    2.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678  -10.8877    2.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -7.5008    2.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -3.8239    4.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -2.6782    5.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -1.5108    4.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737   -0.3292    5.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4458   -0.3851    6.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1679    1.8887    4.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    0.9669    3.7187 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2654    2.3372    3.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195   -2.0580   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4938   -1.6067   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -2.2190    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   -0.1967    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    0.7777   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3427   -4.7265    5.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3944   -1.3511    7.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    0.3688    7.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859   -0.1247    6.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    0.9096    4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    2.5055    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    3.1340    3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    2.4750    2.4379 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
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  2  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  3  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1898👍, 0💬