Molecule FYI-1002741

A

Molecule Summary:

ID: FYI-1002741
Names:
InChIKey: KZBPTYOQAOENKW-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC2CCCCCCC2

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002741 Edit

Molecule Structure InChIKey: KZBPTYOQAOENKW-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC2CCCCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002741
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 F   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
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806    6.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    7.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806    8.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936    8.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    7.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936    6.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  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  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  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
 26 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002741-3D
FYIcenter.com

 50 51  0  0  0  0  0  0  0  0999 V2000
    4.0498    0.2687    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.0015   -0.1136 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -0.1853    0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    1.0401   -1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -1.5401   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -2.7096   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -2.6885    0.7037 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -3.9449   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -5.0439   -0.3406 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -4.0435   -1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -5.6178   -2.5932 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -6.3907   -3.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -5.6762   -4.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -5.6657   -5.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -2.8599   -2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481   -2.9622   -3.3136 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -1.5791   -1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -0.4091   -2.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681   -0.2365   -2.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    0.9687   -2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993    2.3412   -2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038    3.2820   -3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749    2.7504   -4.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442    1.6972   -5.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    0.2535   -5.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445   -0.1571   -4.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    1.1971    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    0.3568    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -0.5653    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -6.4553   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -7.4151   -3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -4.6453   -3.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -6.2029   -4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -5.2785   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    0.3980   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103   -1.1011   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242    1.0246   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398    0.7337   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511    2.8794   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104    2.2492   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022    3.6861   -3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    4.1456   -3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    3.6070   -5.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    2.4189   -5.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    1.7735   -4.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203    1.9354   -6.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -0.4229   -5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.0793   -6.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -1.1595   -4.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    0.4620   -4.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1729👍, 0💬