Molecule FYI-1007364

A

Molecule Summary:

ID: FYI-1007364
Names:
InChIKey: QKFHQUXEAXXPSA-UHFFFAOYSA-N
SMILES: CC(C)Cc2ccc(C(C)c1nnc(SCC(=O)O)o1)cc2

Received at FYIcenter.com on: 2024-02-17

Molecule ID: FYI-1007364 Edit

Molecule Structure InChIKey: QKFHQUXEAXXPSA-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc2ccc(C(C)c1nnc(SCC(=O)O)o1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007364
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   11.7112    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0778    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    2.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    5.0623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    8.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007364-3D
FYIcenter.com

 42 43  0  0  1  0  0  0  0  0999 V2000
    2.6901   -3.2719    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.8652    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -1.7279    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -0.7742    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -0.7588    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793   -0.5437    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -0.4963    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843   -0.6551    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020   -0.5180    1.3015 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2300    0.6866    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5285   -1.7561    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4005   -2.4876    1.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8814   -3.4308    1.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2772   -3.2093    3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6084   -4.0847    4.5583 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3104   -4.6221    4.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2524   -3.4437    4.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7879   -2.9346    5.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4560   -2.9726    2.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014   -2.1612    3.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -0.8797    2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503   -0.9291    2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -4.0270    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -3.4668    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5638   -0.8849    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.2158    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.3996   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090   -0.3133   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1396   -0.3082    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    0.5973    3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8079    1.6153    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3209    0.7908    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914   -5.2381    3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6412   -5.2528    5.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8844   -3.3721    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459   -1.0026    3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -1.0977    3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$

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2024-02-28, 493👍, 0💬