Molecule FYI-1003992

A

Molecule Summary:

ID: FYI-1003992
Names:
InChIKey: BZURXJCIAYREFD-UHFFFAOYSA-N
SMILES: CCN(CC)c4ccc(CSc3nnc(c2ccc1nc(C)ccc1c2)o3)cc4

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

Molecule ID: FYI-1003992 Edit

Molecule Structure InChIKey: BZURXJCIAYREFD-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)c4ccc(CSc3nnc(c2ccc1nc(C)ccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003992
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8497   15.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   15.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   16.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    6.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    6.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    4.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.2712    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  1  0  0  0  0
  6  3  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  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  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
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 17  1  0  0  0  0
 28  9  1  0  0  0  0
 29 28  2  0  0  0  0
 29  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003992-3D
FYIcenter.com

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.7774   -0.7274   -3.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.3887   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407   -1.4026   -0.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -1.7129    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -0.8409    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -1.6075   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.6334   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -0.8768   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222   -2.1160   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7035   -2.3732   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -1.7575    1.0142 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0376   -2.3676    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991   -2.8598    1.8631 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9281   -3.2081    1.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -2.8861    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302   -2.9407   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2624   -3.4619   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5108   -3.3960   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6422   -2.9070   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8942   -2.9693   -2.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1381   -2.7285   -3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5425   -3.0739   -4.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1433   -2.3200   -4.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8321   -2.1622   -4.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5336   -2.4960   -2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2580   -2.4691   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732   -2.3648   -0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -3.0873   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -2.8329   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.0868   -3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -1.6404   -3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.8860   -3.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -0.3444   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.6119   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.7703    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -1.5691    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -1.0120    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -1.0736    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.2231    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    0.3506   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060   -0.0847   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744   -1.8734   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -3.4466   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2021   -3.9134    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3814   -3.7492   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0030   -3.6183   -3.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1482   -2.1829   -4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5638   -3.7488   -4.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3592   -2.1617   -5.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0361   -1.8616   -4.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.0962   -2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   -4.0543    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.6311    0.1922 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
  3  6  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 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  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 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 41  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 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  2  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 26 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 3392👍, 0💬