Molecule FYI-1010879

A

Molecule Summary:

ID: FYI-1010879
Names:
InChIKey: PQFSOZZTIKGPEF-SNVBAGLBSA-N
SMILES: Cc2nnc(c1ccc(C[C@@H](N)[B-](F)(F)F)cc1)nn2

Received at FYIcenter.com on: 2024-07-16

Molecule ID: FYI-1010879 Edit

Molecule Structure InChIKey: PQFSOZZTIKGPEF-SNVBAGLBSA-N

Molecule Structure SMILES String: Cc2nnc(c1ccc(C[C@@H](N)[B-](F)(F)F)cc1)nn2

Download SDF Download SVG Structure in 2D SDF:

FYI-1010879
FYIcenter.com

 20 21  0  0  1  0  0  0  0  0999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   11.6119    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   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
    2.4248    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   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
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  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
  4 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010879-3D
FYIcenter.com

 32 33  0  0  1  0  0  0  0  0999 V2000
   -2.5633    0.1575    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.0835    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -0.7632   -0.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -0.7984   -0.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    0.0028    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    0.0028   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -0.7856   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -0.7584   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    0.0553   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    0.0961   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8767    0.6101   -1.9619 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3795    1.9640   -2.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4909    0.5989   -2.0937 B   0  5  0  0  0  0  0  0  0  0  0  0
   10.0852    1.4568   -1.0779 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9948   -0.7563   -1.9267 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794    1.0858   -3.4091 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    0.8297    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    0.8065    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    0.8399    0.8652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    0.8812    0.9199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -0.5675   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    1.1806   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -0.0733    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.4155   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036   -1.3695   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229   -0.9326   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8766    0.7521    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -0.0686   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838    2.6199   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    1.9615   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    1.4601    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    1.4227    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  6  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

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2024-08-14, 2022👍, 0💬