Molecule FYI-1002804

A

Molecule Summary:

ID: FYI-1002804
Names:
InChIKey: PSEDAEWMXCWYRT-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCO)c(SC1CCCCC1)cc2Cl

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002804 Edit

Molecule Structure InChIKey: PSEDAEWMXCWYRT-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCO)c(SC1CCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002804
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2747    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 N   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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    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
    9.6995    7.0000    0.0000 Cl  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  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  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
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  2  0  0  0  0
 23  5  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002804-3D
FYIcenter.com

 45 46  0     0  0  0  0  0  0999 V2000
    2.8354    3.1940   -0.1006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.5436   -1.7269 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    0.3989    0.6195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -2.3726   -2.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   -0.9020    0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    1.6126    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -3.4884    1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -2.8174    0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.4633    2.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    1.5208   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    0.6357    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    2.1564   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.4159    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    2.9329    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    2.0609    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.4786   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -0.7311   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    1.6825   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.7368   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.4671   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    1.6768   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   -2.0185   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -4.1266    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -4.0467    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8769    2.1930    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    0.7448    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    3.3229   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771    3.7992    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    2.6657    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961    1.2775    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805    2.6315   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -1.6846   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -2.4649    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -4.7065    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -4.6070   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -0.3918    2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    1.3268    2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -5.0460    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -3.4140   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -3.4505    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 38  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2018👍, 0💬