Molecule FYI-1002696

A

Molecule Summary:

ID: FYI-1002696
Names:
InChIKey: CJDUPRNCZCQKOG-UHFFFAOYSA-N
SMILES: CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc2ccccc2

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

Molecule ID: FYI-1002696 Edit

Molecule Structure InChIKey: CJDUPRNCZCQKOG-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002696
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.6622    1.4000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 F   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
    8.4871    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   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
   10.9120    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    1.5876    0.0000 O   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  2  1  0  0  0  0
  5  2  1  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26  9  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 26  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002696-3D
FYIcenter.com

 50 51  0     0  0  0  0  0  0999 V2000
   -0.9402    0.4541    1.5870 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -1.6127   -0.9720 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.0198   -1.4383 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -2.1570    2.0302 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -3.0610    0.9333 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -0.2774    2.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    1.9082    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -0.4637   -1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -2.6335   -0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.9719   -0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -2.3658   -2.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    3.1832   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    0.7086   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -0.0986    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.0694    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    2.9624    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    4.3393    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    3.4759   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    0.2433   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    0.3195    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.3711    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.0292   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -1.8364    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.1591   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.6488   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748   -1.4095    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.2061   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -1.8523   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6995   -1.0444   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    2.0804   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -1.1575    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    0.3798   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    3.9005    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    2.6472    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    2.2326    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    5.2855    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4747    3.0765   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.5574   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    3.1130   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6707    1.4102    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    1.6240   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -2.0486    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -1.9101   -3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -3.3921   -2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4402    0.8348   -2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -2.8262   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4820   -1.3893   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  2  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 388👍, 0💬