Molecule FYI-1003324

A

Molecule Summary:

ID: FYI-1003324
Names:
InChIKey: SUVYMSADEAQYTA-JCNLHEQBSA-N
SMILES: Cc2ncc(N[C@H]1CC[C@H](O)CC1)cc2c3ccc(O)c(C#N)c3

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003324 Edit

Molecule Structure InChIKey: SUVYMSADEAQYTA-JCNLHEQBSA-N

Molecule Structure SMILES String: Cc2ncc(N[C@H]1CC[C@H](O)CC1)cc2c3ccc(O)c(C#N)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003324
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
   10.9120    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    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
    9.6995    2.8000    0.0000 C   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
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    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
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  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  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19  6  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23  3  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003324-3D
FYIcenter.com

 45 47  0  0  1  0  0  0  0  0999 V2000
   -8.7262    3.6723   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9382    2.3959   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6423    2.5319   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994    1.4131    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    0.1287   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453   -1.0476    0.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6773   -1.0991    1.1423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3506   -0.8282    2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -1.0133    3.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -2.4056    3.6503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7783   -2.5100    4.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -2.7075    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -2.5115    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6574    0.0374   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5033    1.1640   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8900    0.9909   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6479   -0.1599   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9158   -0.3672   -1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4697    0.5930   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6868    0.3789   -3.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7817    1.7639   -2.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3226    2.7883   -3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7038    3.6529   -4.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4968    1.9395   -2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2067   -1.5032    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540    0.1896    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -0.8454    4.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -0.2503    3.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7083   -3.7353    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9660    2.8354   -2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7  6  1  0  0  0  0
  7 30  1  6  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  1  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  3  0  0  0  0
 24 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2162👍, 0💬