Molecule FYI-1002727

A

Molecule Summary:

ID: FYI-1002727
Names:
InChIKey: QWBWOYKUQGBPHQ-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1c(F)c(F)cc(F)c1NC2CCCCCCCCCCC2

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

Molecule ID: FYI-1002727 Edit

Molecule Structure InChIKey: QWBWOYKUQGBPHQ-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c1c(F)c(F)cc(F)c1NC2CCCCCCCCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002727
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.1993    0.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    1.5833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    2.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    1.3848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    5.7085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    3.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    4.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665    3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    6.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    6.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1545    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  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 13  5  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 16  1  0  0  0  0
 18 17  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 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002727-3D
FYIcenter.com

 53 54  0     0  0  0  0  0  0999 V2000
    2.9258   -1.6682    1.0457 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    2.3504   -0.2098 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -0.1556   -0.5856 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    2.2279   -1.8360 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -1.7982    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -1.7882    2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.0532    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -2.7582   -0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -0.4126    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -1.7356   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.5254    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -2.2533   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    0.7801    2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -1.3714   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    1.9188    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093   -1.3856   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    1.8956    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -0.9311   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529    0.6819    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    0.4597   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    0.5049    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -0.1341    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    1.7261   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    0.4480   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    2.3081   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    1.6691   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    0.3601   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -2.5173    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -1.6214   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -1.2402    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -0.9570    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -2.4122   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -3.2517   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    1.1564    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    0.5448    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -1.7290   -3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4176    2.0166    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -2.4002   -2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7761   -1.6737   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584   -0.9317   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    0.8196    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.2047    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    0.5917   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    1.2268   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -0.5820    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    3.2587   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -3.2689   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -3.3251   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 50  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 840👍, 0💬