Molecule FYI-1009070

A

Molecule Summary:

ID: FYI-1009070
Names:
InChIKey: KSBFUSYTGPBKLZ-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCC(=O)Nc3ccc2ncnc(Nc1ccc(F)c(Cl)c1)c2c3

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009070 Edit

Molecule Structure InChIKey: KSBFUSYTGPBKLZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OC(=O)NCC(=O)Nc3ccc2ncnc(Nc1ccc(F)c(Cl)c1)c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009070
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2742    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6742    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   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  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 25 18  1  0  0  0  0
 26 16  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 29 15  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009070-3D
FYIcenter.com

 52 54  0     0  0  0  0  0  0999 V2000
   -7.7818   -0.5809   -2.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.2361   -2.8748   -0.1792 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   -0.8923   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.0195    1.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.9863   -0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -0.2403   -0.3456 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -1.2261   -1.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497   -0.2430    0.7115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    3.7090    0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    2.0426    0.6744 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3380   -0.6933    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914   -0.5286   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0733    0.5723    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   -1.9066    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    1.3896    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    0.7445   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    2.7473    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    0.3925    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.1051    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059   -1.0439   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    2.0855   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -1.4151   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    3.0712   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -0.0756   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -0.9077    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    3.3046    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -0.4683   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158   -2.0079    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286   -1.1288   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230   -2.6686    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796   -2.2291    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524   -1.4160   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   -0.3659   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814    0.3170   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703    1.3718    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060    0.9397    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    0.4447    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363   -1.9426    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -1.9182    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3583   -2.8391    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -0.6615    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    2.4444   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    4.1141   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -2.0320   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -1.9207    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.1963   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779   -1.2118   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -0.7723    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267    4.0841    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509    0.3797   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -2.3607    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965   -3.5252    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  2  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  6 46  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  8 48  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  2  0  0  0  0
 10 19  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1248👍, 0💬