Molecule FYI-1004016

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A

Molecule Summary:

ID: FYI-1004016
Names:
InChIKey: NQZTZZVVBJTHLI-UHFFFAOYSA-N
SMILES: N#Cc1ccccc1CSc3nnc(c2cccnc2)o3

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

Molecule ID: FYI-1004016 Edit

Molecule Structure InChIKey: NQZTZZVVBJTHLI-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc1ccccc1CSc3nnc(c2cccnc2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004016
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.8967    2.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    4.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  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 14  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  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
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004016-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
    1.1891   -1.7867   -0.1663 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.5329   -0.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -2.2754    0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -2.7568    0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    2.3784   -0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    0.5028    3.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    0.2357   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.0211   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.4791    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.2280   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.0363   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -0.9736   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    0.7151    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    0.4640   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -1.7040   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    0.7075   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -0.2922    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    1.3783   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    0.7088    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    2.0165   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    0.4922    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    0.5526    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.3427   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    0.0385   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    0.9067    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    0.4576   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    0.8910   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -1.3243    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.7223   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8996    0.4729    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1279    2.8340   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
$$$$

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2023-08-17, 1335👍, 0💬