Molecule FYI-1003345

A

Molecule Summary:

ID: FYI-1003345
Names:
InChIKey: VPVPBUSKYRWZIG-UHFFFAOYSA-N
SMILES: O=C4Cc3cc(Nc2ncc(C(F)(F)F)c(Cc1ccc(F)cc1)n2)ccc3N4

Received at FYIcenter.com on: 2023-06-02

Molecule ID: FYI-1003345 Edit

Molecule Structure InChIKey: VPVPBUSKYRWZIG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4Cc3cc(Nc2ncc(C(F)(F)F)c(Cc1ccc(F)cc1)n2)ccc3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003345
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.6124    9.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    9.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    7.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.5282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.1282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    9.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    9.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    9.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    9.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    7.1949    0.0000 F   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  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
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003345-3D
FYIcenter.com

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.0046    0.0375   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -0.0545   -1.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -0.8801   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -0.6162   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -1.0951   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.6813   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.1409   -0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -0.5413   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089   -0.8234    0.9661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0634   -0.1437    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    0.8058    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8149    1.4772    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3806    1.0900    1.6224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7259    2.8303    0.5102 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7478    1.2041   -0.5106 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977    1.0127   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490    1.9788   -2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    3.3706   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    3.5815   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271    4.8468   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    5.9103   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763    7.1044   -0.7729 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545    5.7478   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350    4.4823   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404    0.3291   -1.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    0.1560   -1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    0.6499   -2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    0.2419   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    0.5729   -2.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -0.4957    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -1.9318   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -1.7653    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   -1.6043    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6344   -0.3998    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0204    2.0210   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839    1.5682   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985    2.7576   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    5.0018   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242    6.6004   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2886    4.3674   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.4462   -2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    1.3138   -3.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    1.1750   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
$$$$

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2023-06-19, 705👍, 0💬