Molecule FYI-1004033

A

Molecule Summary:

ID: FYI-1004033
Names:
InChIKey: XWWLFBYEPPSAJY-UHFFFAOYSA-N
SMILES: Fc3c(F)c(F)c(CSc2nnc(c1ccncc1)o2)c(F)c3F

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004033 Edit

Molecule Structure InChIKey: XWWLFBYEPPSAJY-UHFFFAOYSA-N

Molecule Structure SMILES String: Fc3c(F)c(F)c(CSc2nnc(c1ccncc1)o2)c(F)c3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1004033
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.8967    9.7203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    8.3203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    4.1203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    5.5203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    8.3203    0.0000 F   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  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  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  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19  5  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  2  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004033-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
   -0.3500    1.8875   -0.0036 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -0.0918   -2.3734 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -0.0812    2.3742 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182   -0.4614    2.3684 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169   -0.4724   -2.3674 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711   -0.6577    0.0006 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    0.5391   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    2.7692   -0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    2.2391   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283   -2.1638    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.0815    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    0.1267    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.1816   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -0.1763    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -0.3710    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -0.3763   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449   -0.4710    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    1.7411   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -0.1153    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    0.9354   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -1.4452    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    0.1914   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.4232    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -0.8598    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -0.3584    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -0.3624   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.7457    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    1.2145   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -3.4756    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541   -0.6739    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 20  2  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1844👍, 0💬