Molecule FYI-1003094

A

Molecule Summary:

ID: FYI-1003094
Names:
InChIKey: MTBXQYCZMOAADV-UHFFFAOYSA-N
SMILES: Nc2ncc(c1ccc(S(N)(=O)=O)cc1)cc2c3cc(F)c(O)c(F)c3

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003094 Edit

Molecule Structure InChIKey: MTBXQYCZMOAADV-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc2ncc(c1ccc(S(N)(=O)=O)cc1)cc2c3cc(F)c(O)c(F)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003094
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0199    6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8060    3.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 N   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  4  1  0  0  0  0
 19  3  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21  1  1  0  0  0  0
 22 21  1  0  0  0  0
 16 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003094-3D
FYIcenter.com

 39 41  0     0  0  0  0  0  0999 V2000
   -6.2346    1.1590   -0.0286 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834    1.5410   -2.2823 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    1.3502    2.4573 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248    2.1258   -1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    0.0790    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    2.2588    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -3.2046   -0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -3.0011   -0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2112    1.9999    1.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -1.2280   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -0.6510   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -1.0072   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -0.4231   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336    0.4623   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    0.6096   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -1.3548    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -2.3898   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    1.1662   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -0.7982    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -2.6008   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    0.1957    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    0.2928   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.1066   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    1.0094    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860    1.4649    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    0.6599    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    1.1814   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -2.3262    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178    2.1493   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -1.3582    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -3.3035   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -0.1504    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.0228   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -2.5140   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -4.0136   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796    3.0262    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818    1.6261    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307    2.4010    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 39  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1433👍, 0💬