Molecule FYI-1003302

A

Molecule Summary:

ID: FYI-1003302
Names:
InChIKey: ASGUJCSTLVLQPR-UHFFFAOYSA-N
SMILES: COc3cccc(c2ncc(c1ccccc1N(C)C)o2)c3OC

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003302 Edit

Molecule Structure InChIKey: ASGUJCSTLVLQPR-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2ncc(c1ccccc1N(C)C)o2)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003302
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8273    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    3.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    8.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003302-3D
FYIcenter.com

 44 46  0     0  0  0  0  0  0999 V2000
    0.5805    0.0531   -0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    1.7239    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604    0.3397   -0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.6754    0.6633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    1.4539    1.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    0.6395   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -0.5911    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.8548    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.2215    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.4733    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    1.6920   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   -0.7689   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    0.4194    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    1.7029    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    1.5143   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858    0.2838   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -1.5552   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -1.5640    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -2.9166   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.2735   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227   -2.2481   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.6073   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    2.7121   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899   -0.4411   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    2.6582   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -1.7184   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    2.4714    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4951    0.1460   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3917   -1.4875    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -0.7016    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -3.4997   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -2.7273   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -3.5320    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9144   -2.2082   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    3.6975   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    2.6182   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4249   -0.7546   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -1.2855    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2641👍, 0💬