Molecule FYI-1002923

A

Molecule Summary:

ID: FYI-1002923
Names:
InChIKey: AZRJZOHXWQRBPM-UHFFFAOYSA-N
SMILES: CS(=O)(=Nc1c(C(F)(F)F)c(=O)ccc1=O)c2ccccc2

Received at FYIcenter.com on: 2023-04-27

Molecule ID: FYI-1002923 Edit

Molecule Structure InChIKey: AZRJZOHXWQRBPM-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=Nc1c(C(F)(F)F)c(=O)ccc1=O)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002923
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.7118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    8.1367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    4.1947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    4.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    5.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521    2.1583    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002923-3D
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2037   -0.4521    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -0.1153   -0.0135 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.2035   -1.1124   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.4126   -0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    2.0338   -1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    3.1941   -1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    3.8661   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    5.0002   -1.1301 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2443    0.3581 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    3.0656   -0.2559 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753    3.8656   -3.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    4.9472   -3.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    3.1967   -4.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    2.0673   -3.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    1.4488   -2.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    0.5368   -2.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -0.5270    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.8638    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -2.1869    2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -1.1797    3.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    0.1485    3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.4796    2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -0.3263   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    0.2311    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -1.4866    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    3.6887   -5.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    1.5839   -4.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -2.6517    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489   -3.2201    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537   -1.4281    4.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.9311    3.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    1.5206    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
$$$$

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2023-05-09, 502👍, 0💬