Molecule FYI-1014158

A

Molecule Summary:

ID: FYI-1014158
Names:
InChIKey: QNOPDDHSGQQLCV-UHFFFAOYSA-N
SMILES: COc4cc(NC(C(=O)c1c[nH]c2ccc(OC(F)(F)F)cc12)c3ccc(Cl)cc3OC)cc(S(C)(=O)=O)c4

Received at FYIcenter.com on: 2025-03-06

Molecule ID: FYI-1014158 Edit

Molecule Structure InChIKey: QNOPDDHSGQQLCV-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4cc(NC(C(=O)c1c[nH]c2ccc(OC(F)(F)F)cc12)c3ccc(Cl)cc3OC)cc(S(C)(=O)=O)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1014158
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
    3.6233    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    4.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796    3.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830    5.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562    5.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0907    6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5963    9.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9675    9.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4060   10.7181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2971    8.9502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2527    8.0178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    7.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    6.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    9.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   10.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    8.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764   10.4967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   11.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    9.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   11.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   10.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   11.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 34 37  2  0  0  0  0
 34 36  2  0  0  0  0
 34 32  1  0  0  0  0
 34 35  1  0  0  0  0
 25 22  1  0  0  0  0
 24 22  1  0  0  0  0
 23 22  1  0  0  0  0
 26 11  2  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 38 30  1  0  0  0  0
 38 39  1  0  0  0  0
 27 10  1  0  0  0  0
 27 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 12 20  1  0  0  0  0
 12 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 15 16  1  0  0  0  0
 28 33  1  0  0  0  0
 28 29  2  0  0  0  0
  6  7  1  0  0  0  0
 19 18  2  0  0  0  0
  4  3  2  0  0  0  0
 33 32  2  0  0  0  0
 32 31  1  0  0  0  0
 16 17  2  0  0  0  0
 29 30  1  0  0  0  0
 18 17  1  0  0  0  0
 30 31  2  0  0  0  0
  7  2  2  0  0  0  0
  3  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014158-3D
FYIcenter.com

 61 64  0     1  0  0  0  0  0999 V2000
    2.0679   -6.3627   -0.8695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    2.5746   -1.4601 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    0.6979    1.2963 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.9485    3.0883 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532    2.7121    1.2495 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    0.6723    0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -2.2419    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    2.5288    1.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186   -0.0517    2.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662    2.2243   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217    2.8595   -1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -1.3231    0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    0.6955   -3.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.1987   -0.4867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9411    0.4072   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    0.0237   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -2.4942   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    1.0428   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    1.2119   -2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -0.5097    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    0.2070   -2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -2.9516    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.4918    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -3.2335   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.4953   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    1.3165   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    1.8099   -2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -0.6934    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    2.0918    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    0.1276    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947    1.1327    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    2.2474   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -4.1480    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -4.4298   -1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -4.8871   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    3.9981   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.7832    2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    1.9682    1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2458    0.8232    2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -1.0410   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.9843    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -0.2314   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497    0.6808   -4.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    1.3739    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -2.8936   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    0.6776   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    1.9330   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390   -1.4748    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487    1.8000    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    2.7215   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -4.5531    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -4.9953   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    4.8295   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    4.2435    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291    3.7732   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -2.8338    2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -3.7464    3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.0901    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8682    0.5368    3.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8609    0.6993    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9460    1.8646    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 26  1  0  0  0  0
  2 36  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 38  1  0  0  0  0
  6 16  2  0  0  0  0
  7 22  1  0  0  0  0
  7 37  1  0  0  0  0
  8 29  1  0  0  0  0
  8 38  1  0  0  0  0
  9 30  1  0  0  0  0
  9 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 41  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 28  2  0  0  0  0
 21 42  1  0  0  0  0
 22 33  1  0  0  0  0
 23 29  2  0  0  0  0
 23 44  1  0  0  0  0
 24 34  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 35  2  0  0  0  0
 33 51  1  0  0  0  0
 34 35  1  0  0  0  0
 34 52  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 36 55  1  0  0  0  0
 37 56  1  0  0  0  0
 37 57  1  0  0  0  0
 37 58  1  0  0  0  0
 39 59  1  0  0  0  0
 39 60  1  0  0  0  0
 39 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-11, 274👍, 0💬