Molecule FYI-1003022

A

Molecule Summary:

ID: FYI-1003022
Names:
InChIKey: TXDRCMOAAZKLFD-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c2c(F)c(F)c(SCCc1ccc(C(=O)O)cc1)c(F)c2NC3CCCCCCC3

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003022 Edit

Molecule Structure InChIKey: TXDRCMOAAZKLFD-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=O)c2c(F)c(F)c(SCCc1ccc(C(=O)O)cc1)c(F)c2NC3CCCCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003022
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   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
    8.4871    4.2000    0.0000 S   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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    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
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303    6.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1659    7.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303    8.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    8.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076    7.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  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
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 15  7  1  0  0  0  0
 16  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  2  0  0  0  0
 25  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003022-3D
FYIcenter.com

 62 64  0  0  0  0  0  0  0  0999 V2000
    3.9424   -0.9859    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -0.0337   -0.0482 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -0.7730   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.2995    0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    0.0605   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -1.1501   -2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -2.3063   -1.8028 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -1.1872   -3.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -2.3737   -4.2858 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -0.0218   -4.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -0.0675   -5.8509 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.0630   -7.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    1.2475   -7.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    2.5214   -7.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    2.5452   -8.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606    3.7605   -8.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    4.9725   -8.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    6.2932   -8.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    7.3011   -8.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116    6.2914   -8.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    4.9598   -7.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202    3.7468   -7.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.1911   -3.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    2.3015   -4.1838 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.2792   -2.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    2.4906   -1.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    3.8055   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    3.8451   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508    3.5162    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031    4.6527    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    5.6681    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255    6.5686   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    6.2805   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    4.8365   -1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.9968    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -0.5084    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -2.0071    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -0.8820   -6.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -0.3118   -8.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    1.4078   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.0981   -7.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    1.6228   -8.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    3.7350   -9.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    5.4802   -8.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    5.8953   -7.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    3.7688   -6.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975    2.4101   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    3.9876   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.7873   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    3.0864   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    3.0738    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668    2.7208    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    5.1936    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    4.1852    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    6.3164    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965    5.1817    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310    6.5711   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    7.6063    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    6.6912   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    6.8577   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    4.8540   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    4.4828   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  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 25  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 23  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  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
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 3250👍, 0💬