Molecule FYI-1002318

A

Molecule Summary:

ID: FYI-1002318
Names:
InChIKey: BOLWBSAGFQAWJL-UHFFFAOYSA-N
SMILES: CC(O)(CS(O)(O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2

Received at FYIcenter.com on: 2023-02-27

Molecule ID: FYI-1002318 Edit

Molecule Structure InChIKey: BOLWBSAGFQAWJL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(O)(CS(O)(O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002318
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.3369    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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  7  1  0  0  0  0
  3  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  3  0  0  0  0
 12 28  2  0  0  0  0
  8 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002318-3D
FYIcenter.com

 45 46  0  0  1  0  0  0  0  0999 V2000
    1.1030    0.2215   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -0.0132   -0.1417 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2702    1.2009    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -1.1744    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -1.0243    2.4808 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.3685    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -0.7974    2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -2.3811    3.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -2.4788    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -3.5830    4.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -4.5569    5.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -5.6024    5.8953 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -4.4564    4.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -3.3617    3.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -0.3220   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -0.4455   -2.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -0.4958   -1.8376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -0.7422   -3.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -0.3836   -4.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -0.6879   -5.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -1.3723   -5.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -1.6647   -6.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539   -1.8786   -8.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401   -1.7266   -4.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378   -2.5001   -4.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4514   -2.8910   -5.7395 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0684   -1.7853   -3.9793 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9630   -3.6428   -3.7692 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -1.3759   -3.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    0.6867    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.7166   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    0.9237   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.2868    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -1.2571    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -2.1296    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    0.8385    3.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -0.0034    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -1.7159    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680   -3.6926    5.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -5.2218    4.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -3.2755    3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -0.5548   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1622   -4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -0.3996   -6.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -1.6558   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  2  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 298👍, 0💬