Molecule FYI-1003380

A

Molecule Summary:

ID: FYI-1003380
Names:
InChIKey: SBYXNHRABXFAMU-WTKPLQERSA-N
SMILES: CSc2cc(C=c1[nH]c(=S)[nH]c1=O)cc(C(=O)C(F)(F)F)c2

Received at FYIcenter.com on: 2023-06-07

Molecule ID: FYI-1003380 Edit

Molecule Structure InChIKey: SBYXNHRABXFAMU-WTKPLQERSA-N

Molecule Structure SMILES String: CSc2cc(C=c1[nH]c(=S)[nH]c1=O)cc(C(=O)C(F)(F)F)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003380
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.5474    1.2376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7412    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0322    6.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  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 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 11  2  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
 22 19  2  0  0  0  0
 22  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003380-3D
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6634    0.5908    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -0.2893   -0.1493 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    0.7561   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    2.0922   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    2.9207   -2.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    4.3565   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    5.1997   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    6.5493   -1.8098 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    7.1054   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    8.6966   -0.7112 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    6.1087   -0.7933 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    4.8945   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    3.8231   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.4046   -3.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    1.0788   -3.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    0.5144   -4.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -0.6840   -4.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661    1.4118   -5.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    2.6942   -4.5680 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    0.9324   -4.7370 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    1.5086   -6.3867 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    0.2479   -2.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    0.0173    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    1.5779    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    0.7041    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    2.5011   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    4.6983   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    7.0744   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    6.2338   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    3.0649   -4.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -0.7897   -2.4367 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  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  3  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-01, 2373👍, 0💬