Molecule FYI-1003998

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A

Molecule Summary:

ID: FYI-1003998
Names:
InChIKey: YBIHADFEKVCRTF-UHFFFAOYSA-N
SMILES: Sc3nnc(c2ccc1nccnc1c2)o3

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

Molecule ID: FYI-1003998 Edit

Molecule Structure InChIKey: YBIHADFEKVCRTF-UHFFFAOYSA-N

Molecule Structure SMILES String: Sc3nnc(c2ccc1nccnc1c2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003998
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 N   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-1003998-3D
FYIcenter.com

 22 24  0     0  0  0  0  0  0999 V2000
   -5.3781    0.9227   -0.0034 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    0.7161    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -1.5117   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    1.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.5036    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -1.2547    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    0.0711    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -0.5550   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -0.9014    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    1.4126    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.3187    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    1.7700    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -1.1211   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    0.0886    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    0.2035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.9570   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    2.2078    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    2.8262    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -2.0166   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -1.9113   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    0.5288   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  3 14  1  0  0  0  0
  4 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 643👍, 0💬