Molecule FYI-1002739

A

Molecule Summary:

ID: FYI-1002739
Names:
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
SMILES: COc2ccc(CNc1c(F)c(F)c(F)c(F)c1S(N)(=O)=O)cc2

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

Molecule ID: FYI-1002739 Edit

Molecule Structure InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2ccc(CNc1c(F)c(F)c(F)c(F)c1S(N)(=O)=O)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002739
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    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  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  1  0  0  0  0
  9  8  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
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  2  0  0  0  0
 23  6  1  0  0  0  0
 24 23  2  0  0  0  0
 24  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002739-3D
FYIcenter.com

 36 37  0     0  0  0  0  0  0999 V2000
   -1.1529    2.2978    0.3781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -2.8074    0.1194 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    2.0150   -0.0994 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605   -2.7081   -0.3111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -0.2976   -0.4198 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    3.3082    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    2.0237    1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    0.1857    0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -0.5064    0.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    2.6401   -1.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -0.4365    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    0.7934    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -1.4370   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -1.0081   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -1.6193    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    0.8403   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -1.5722   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245   -0.3424   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    0.0408   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -1.6558    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    0.4417   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.2549    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -0.2062    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    1.2653   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -1.5136   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -2.4410    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    0.2679    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.5529   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -2.4728    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    1.2631   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -1.7627    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    3.4221   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    2.5400   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7317    1.4438   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    2.1906   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921    1.0066   -1.7329 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 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1708👍, 0💬