Molecule FYI-1005717

A

Molecule Summary:

ID: FYI-1005717
Names:
InChIKey: XCAFXHXKWAXETQ-JNKIDDAASA-N
SMILES: CCCCC(C)NC(=O)[C@@H]2C=C1c4cccc3NCC(C[C@H]1N(C)C2)c34

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

Molecule ID: FYI-1005717 Edit

Molecule Structure InChIKey: XCAFXHXKWAXETQ-JNKIDDAASA-N

Molecule Structure SMILES String: CCCCC(C)NC(=O)[C@@H]2C=C1c4cccc3NCC(C[C@H]1N(C)C2)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005717
FYIcenter.com

 26 29  0  0  1  0  0  0  0  0999 V2000
    1.2498    8.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    7.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    6.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    6.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    7.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    6.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    4.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    2.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    2.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    4.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    0.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239    1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    7.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713    9.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    9.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   10.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   11.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   14.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
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 17 10  1  0  0  0  0
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 19 18  1  0  0  0  0
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 20  6  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005717-3D
FYIcenter.com

 57 60  0  0  1  0  0  0  0  0999 V2000
   12.8139   -3.4847    7.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1004   -2.7729    6.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063   -1.2636    6.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4108   -0.4683    5.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4423    1.0531    5.5395 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8721    1.5855    5.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7152    1.7906    4.5115 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621    2.0553    4.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976    1.7310    5.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    2.7622    3.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8873    1.8886    2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239    2.1992    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0117    1.2102    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9390   -0.1790    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4490   -1.0265   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1629   -0.4957   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3191    0.8741   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2160    1.6238   -2.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1769    2.9586   -1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514    3.1102   -1.3712 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3803    4.1012   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    3.5115    1.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1442    4.5528    2.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3057    5.2619    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993    4.2060    3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956    1.6924   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8234   -4.5660    7.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3151   -3.2880    8.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8523   -3.1457    7.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0727   -3.1435    6.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6093   -3.0079    5.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1521   -0.9508    6.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6238   -1.0382    7.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3693   -0.8042    5.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8883   -0.6834    4.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454    1.2459    6.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4289    1.3634    4.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4143    1.1518    6.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1319    1.8533    3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334    2.8068    3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5368   -0.6315    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497   -2.1017   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6411   -1.1499   -2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8307    1.6659   -3.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4577    3.7589   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    2.9435   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0896    3.2984   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123    4.3461   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9185    5.0455   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    3.2542    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9967    6.0848    3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    4.8076    3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387    4.5951    4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
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 20 21  1  0  0  0  0
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 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
$$$$

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2023-11-18, 1526👍, 0💬