Molecule FYI-1006338

A

Molecule Summary:

ID: FYI-1006338
Names:
InChIKey: LRDJJBLWDGDQNM-UHFFFAOYSA-N
SMILES: CC2Cc1c(F)c(F)ccc1N2c3ncnc4[nH]cnc34

Received at FYIcenter.com on: 2023-12-10

Molecule ID: FYI-1006338 Edit

Molecule Structure InChIKey: LRDJJBLWDGDQNM-UHFFFAOYSA-N

Molecule Structure SMILES String: CC2Cc1c(F)c(F)ccc1N2c3ncnc4[nH]cnc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006338
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6765    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    2.5327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    5.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    7.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    7.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    8.7264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070    8.1442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006338-3D
FYIcenter.com

 32 35  0  0  1  0  0  0  0  0999 V2000
    0.9716    0.4777    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.4718    0.0325 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0239   -0.9393    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -0.6627    1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -1.5716    2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -2.8849    2.2978 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -1.0974    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -1.9548    4.4417 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    0.2723    3.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    1.1816    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    0.7138    1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    1.4545    0.9394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651    2.8415    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    3.6675    1.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    5.0038    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    5.7071    0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    4.8882   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    5.2672   -1.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    4.1762   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    3.0810   -1.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    3.5096   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.3290   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.4107   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.3361    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    0.6623   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.3346   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.6613    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808    0.6257    4.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    2.2418    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    5.5815    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    6.2018   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    4.2434   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

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2023-12-29, 853👍, 0💬