Molecule FYI-1003968

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A

Molecule Summary:

ID: FYI-1003968
Names:
InChIKey: NRMSBIQHTKWWRB-UHFFFAOYSA-N
SMILES: Sc3nnc(c2ccc1ncccc1c2)o3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003968 Edit

Molecule Structure InChIKey: NRMSBIQHTKWWRB-UHFFFAOYSA-N

Molecule Structure SMILES String: Sc3nnc(c2ccc1ncccc1c2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003968
FYIcenter.com

 16 18  0  0  0  0  0  0  0  0999 V2000
    5.2594    8.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    3.8369    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003968-3D
FYIcenter.com

 23 25  0     0  0  0  0  0  0999 V2000
    5.3905   -0.9321   -0.0044 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -0.7131    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -1.1935   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    1.5084    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    1.2531    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -0.0573    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -0.8085    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.9185    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.3998    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -1.7633    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    0.3257    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    1.5140   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    1.1205   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -0.2340   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -0.0913    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.9732    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -2.1956    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.8216    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    2.5755   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    1.8505   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -0.6009   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    2.0118   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
$$$$

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2023-09-05, 1633👍, 0💬