Molecule FYI-1002853

A

Molecule Summary:

ID: FYI-1002853
Names:
InChIKey: VCTHPGGSJKHJDI-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(S(=O)(=O)c2ccccc2)cc3Cl

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002853 Edit

Molecule Structure InChIKey: VCTHPGGSJKHJDI-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(S(=O)(=O)c2ccccc2)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002853
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.4124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002853-3D
FYIcenter.com

 50 52  0     0  0  0  0  0  0999 V2000
   -4.2821   -2.0066    0.6702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -1.8257   -1.5234 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947    1.2244    0.7294 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    1.5994   -2.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.8600   -2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   -2.8706   -2.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    2.5428    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    0.3639    0.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.5769   -0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    1.3811    2.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    2.3897   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    1.9809    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    3.8803   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.3936    1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    4.2898    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    3.8826    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    1.2479   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.4280   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -0.9662   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    1.0842   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.3463    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -1.7040   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -1.0478    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -2.6074   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -3.9022    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.9269    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -4.5167    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -2.5414    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   -3.8363    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    2.2095   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    2.4688   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    0.9051   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    4.1424   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    4.4667   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    1.8104    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    2.1582    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    3.8282    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    5.3748    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    4.4626    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    4.1292    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.2775    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    2.1712   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -2.7910   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -4.4484   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -0.9192    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    2.3146    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900    0.8249    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -5.5244    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -2.0105    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -4.3144    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 41  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  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

2023-05-09, 1673👍, 0💬