Molecule FYI-1003978

A

Molecule Summary:

ID: FYI-1003978
Names:
InChIKey: QKTKOHYGKGGZLF-UHFFFAOYSA-N
SMILES: COc4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

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

Molecule ID: FYI-1003978 Edit

Molecule Structure InChIKey: QKTKOHYGKGGZLF-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003978
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
   12.5341   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217   10.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    8.5012    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
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    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
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    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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 23 22  2  0  0  0  0
 23 14  1  0  0  0  0
 24  6  1  0  0  0  0
 25 24  2  0  0  0  0
 25  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003978-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.6640    0.1481   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.9257   -1.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -1.5510   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -1.2357    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -1.9749    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -3.0390    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -3.8616    2.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216   -5.2505    3.3223 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045   -6.1281    4.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -5.5902    5.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -6.6365    6.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6773   -7.7485    5.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278   -9.1428    5.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1759   -9.3996    6.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6195  -10.7092    6.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362  -11.8054    6.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338  -13.0325    6.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460  -14.0952    6.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620  -13.9901    5.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559  -12.7129    5.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473  -11.5774    5.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043  -10.2484    5.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -7.5028    4.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -3.3445    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -2.6046   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1852   -1.7163    3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -3.2160    3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8812   -4.2430    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591   -8.5782    7.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332  -10.8760    7.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0451  -14.8788    5.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240  -12.6132    4.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1754   -2.8590   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 27  1  0  0  0  0
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  2  3  1  0  0  0  0
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  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2292👍, 0💬