Molecule FYI-1011369

A

Molecule Summary:

ID: FYI-1011369
Names:
InChIKey: YKNITTNJEATJKT-UHFFFAOYSA-N
SMILES: CCC(CC)C(=O)Nc3nc(c2ccc(S(=O)(=O)N1CCOCC1)cc2)cs3

Received at FYIcenter.com on: 2024-08-05

Molecule ID: FYI-1011369 Edit

Molecule Structure InChIKey: YKNITTNJEATJKT-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(CC)C(=O)Nc3nc(c2ccc(S(=O)(=O)N1CCOCC1)cc2)cs3

Download SDF Download SVG Structure in 2D SDF:

FYI-1011369
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.7009    1.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8473    2.6856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8855    4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.1924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6701    3.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0625    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8854    4.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3160    6.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9236    6.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1007    5.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9799    1.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  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  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 19 10  2  0  0  0  0
 19  7  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 21  3  1  0  0  0  0
 22  2  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  1  0  0  0  0
 27 26  1  0  0  0  0
 27 22  1  0  0  0  0
 28  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011369-3D
FYIcenter.com

 53 55  0     0  0  0  0  0  0999 V2000
   -4.4956    1.4043   -0.9362 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -0.3664    2.6745 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776   -2.5850    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487    2.5032   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309    1.5074   -2.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    0.2059   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -0.0366   -0.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -0.2304    0.5386 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.1825    0.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985   -0.2263    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.2861   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5459   -1.4058    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -2.4208   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    1.0527   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707   -0.2694   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   -1.7224   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347    0.7521    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    0.4358   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    1.3892    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -0.0720   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.4920    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    0.1556   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    1.1090    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -2.7863   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269    2.1914   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    0.2033    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.1069    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -0.0700    2.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625    0.6687    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635   -0.4376    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.5438   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -1.1601   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7162   -1.6003    2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5198   -1.2096    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -3.3609   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249   -2.2400   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -0.1087   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -1.9234    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209   -1.8449   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    0.5821   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137    0.6200    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    0.1619   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    1.8708    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -0.3307   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    1.4016    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515   -2.6222   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291   -3.7793   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   -2.7887   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    2.4476   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364    2.3594   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490    2.8805    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -0.4622    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.1271    3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  8 52  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  2  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 24  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 25  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1192👍, 0💬