Molecule FYI-1002122

A

Molecule Summary:

ID: FYI-1002122
Names:
InChIKey: JEINBGMMTISVPC-UHFFFAOYSA-N
SMILES: COC4=C(OC)CN(N3CCN(C(=O)Nc2nc1sccc1nc2OC)CC3)C4

Received at FYIcenter.com on: 2023-02-01

Molecule ID: FYI-1002122 Edit

Molecule Structure InChIKey: JEINBGMMTISVPC-UHFFFAOYSA-N

Molecule Structure SMILES String: COC4=C(OC)CN(N3CCN(C(=O)Nc2nc1sccc1nc2OC)CC3)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002122
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.3401    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   11.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   12.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3923   11.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    6.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2359    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8053    5.1368    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
  4  3  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 14 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19 18  1  0  0  0  0
 19  5  1  0  0  0  0
 20  4  2  0  0  0  0
 21  2  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26  1  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002122-3D
FYIcenter.com

 53 56  0  0  1  0  0  0  0  0999 V2000
    2.7582   -1.2280   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -0.4287   -0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131    0.8571   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    1.9473   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    2.1253    0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    0.9658    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    3.1487   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    2.6444   -1.4149 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9177    2.8104   -0.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    2.2355    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    3.1257    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    4.4940    1.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088    5.3466    2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360    6.5383    2.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683    4.7327    3.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626    5.4445    4.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.8045    5.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011    5.5799    6.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5299    5.0909    7.0916 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6379    6.5781    7.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5763    7.4140    7.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849    6.8500    6.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5631    7.4346    6.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    6.7059    5.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111    7.1784    4.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    8.5920    4.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    5.1107    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4254    4.1804   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    1.2155   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -2.2086   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -1.3785   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.7799   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    1.2725    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7981    1.2442    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4180    3.8333    3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9400    8.9156    4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6173    9.1169    4.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    8.8673    5.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5158    4.1074   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    4.6409   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    0.5557   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    1.1197   -2.7459 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 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 12  1  0  0  0  0
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 26 47  1  0  0  0  0
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 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
$$$$

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2023-07-11, 1752👍, 0💬