Molecule FYI-1003336

A

Molecule Summary:

ID: FYI-1003336
Names:
InChIKey: KQUZVFUUJYDGHG-UHFFFAOYSA-N
SMILES: Cc2nc1ccc(OC(F)(F)F)cc1n2c4ccc(C(=O)NC3CC3)s4

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003336 Edit

Molecule Structure InChIKey: KQUZVFUUJYDGHG-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2nc1ccc(OC(F)(F)F)cc1n2c4ccc(C(=O)NC3CC3)s4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003336
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.0374    7.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540    2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908    3.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5582    5.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    4.8431    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1256    6.6071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    5.7083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4866    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5499    0.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    4.6185    0.0000 S   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  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  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 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  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 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  2  0  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 26  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003336-3D
FYIcenter.com

 40 43  0     0  0  0  0  0  0999 V2000
   -1.0499    0.4161    0.8384 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.7519    1.3163 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -4.3675    0.0609 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -3.5049   -0.3876 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -1.0110    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -2.2893   -0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323    0.0095   -0.0788 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    1.8823   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    3.0637    0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232   -0.7178    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -2.0732   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2353   -0.8959   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -0.1703    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    0.6111    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    1.5921   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    0.9963   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    1.5517   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    3.1029    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    1.7577    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    2.1200   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -0.3643   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    1.1417    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    4.3041    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.9613   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.2235   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -3.2182    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221   -0.5538    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8545   -2.8153    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055   -2.4749   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1016   -0.5099   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528   -0.8465   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    0.6931   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.8366   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    2.8740   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.9336   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    1.7063    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    4.6579   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    4.1092    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    5.1176    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750   -0.7100   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2566👍, 0💬