Molecule FYI-1007363

A

Molecule Summary:

ID: FYI-1007363
Names:
InChIKey: HZYAVVBNDLJBPL-UHFFFAOYSA-N
SMILES: CC(C)Cc3ccc(C(C)c2nnc(SCC(=O)c1ccccc1)o2)cc3

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

Molecule ID: FYI-1007363 Edit

Molecule Structure InChIKey: HZYAVVBNDLJBPL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc3ccc(C(C)c2nnc(SCC(=O)c1ccccc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007363
FYIcenter.com

 27 29  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
    6.8615    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    3.6075    8.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    9.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   11.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    9.8855    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
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  9 17  2  0  0  0  0
  9 14  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007363-3D
FYIcenter.com

 51 53  0  0  1  0  0  0  0  0999 V2000
    3.0792    4.1700    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    2.7278    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    2.7301    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895    1.8659    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958    1.7444    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    1.1819    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    1.1370    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.6386    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    1.6078    0.1717 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4866    0.7464   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5749    2.9687    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    3.5321    1.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7422    4.7506    0.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1516    4.8463   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3116    6.1992   -1.7496 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190    6.6954   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0144    5.6027   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8260    4.8183   -2.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2972    5.5006   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6970    6.4428    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9037    6.2769    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7194    5.1777    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3376    4.2434   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1320    4.4035   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889    3.7493   -0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    2.1582   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    2.2126   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    4.7494    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    4.6669    0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    4.2125    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    2.2922    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    3.2345    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.2517    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.7094    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    2.2797   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.8524    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    0.7877    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2441    0.7102    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853    1.1290    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915    1.1343   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142   -0.2812   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    0.7109   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0557    6.9548   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2653    7.5844   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1020    7.3207    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2071    7.0052    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6537    5.0492    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723    3.3870   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8463    3.6622   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    2.5440   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    2.6413   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  2  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
$$$$

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2024-02-28, 1449👍, 0💬