Molecule FYI-1016111

A

Molecule Summary:

ID: FYI-1016111
Names:
InChIKey: CUGHFDSCQSKDSQ-UHFFFAOYSA-N
SMILES: CCOC(=O)c3ccc(n2c(SCC(=O)NCO)nc1ccccc1c2=O)cc3

Received at FYIcenter.com on: 2025-11-19

Molecule ID: FYI-1016111 Edit

Molecule Structure InChIKey: CUGHFDSCQSKDSQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c3ccc(n2c(SCC(=O)NCO)nc1ccccc1c2=O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1016111
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   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
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016111-3D
FYIcenter.com

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.1719   -2.6072   -4.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -3.1508   -3.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.8166   -3.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -3.7273   -3.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -4.8925   -3.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -3.0346   -3.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -3.7554   -4.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -3.0745   -4.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058   -1.6717   -4.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410   -0.9846   -6.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    0.3932   -5.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047    0.9706   -4.9263 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736    2.7597   -4.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    3.2153   -4.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8445   -3.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    4.1421   -5.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    4.6192   -4.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    5.4500   -5.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    1.1980   -6.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    0.5615   -7.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    1.1662   -7.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.4678   -7.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -0.8208   -8.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -1.4367   -8.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -0.7440   -7.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -1.4289   -7.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -2.3154   -7.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -0.9741   -4.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -1.6509   -3.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -2.8213   -5.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -3.0391   -5.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.5223   -4.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -4.2285   -3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -2.6622   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -4.8357   -4.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -3.6385   -5.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665    3.1116   -6.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814    3.2259   -4.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    4.1544   -6.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233    5.1780   -3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    3.7836   -4.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    6.3585   -5.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    2.1570   -6.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.9197   -7.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.3635   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -2.4638   -8.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    0.1132   -4.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -1.0633   -3.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
$$$$

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