Molecule FYI-1003091

A

Molecule Summary:

ID: FYI-1003091
Names:
InChIKey: DTEKTGDVSARYDS-UHFFFAOYSA-N
SMILES: CC(C)CCN3c2nc(Nc1cc(F)c(O)c(F)c1)ncc2N(C)C(=O)C3C

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

Molecule ID: FYI-1003091 Edit

Molecule Structure InChIKey: DTEKTGDVSARYDS-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CCN3c2nc(Nc1cc(F)c(O)c(F)c1)ncc2N(C)C(=O)C3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003091
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5000    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
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   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
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  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 10  1  0  0  0  0
 12 11  2  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 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18 11  1  0  0  0  0
 19  9  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21  7  1  0  0  0  0
 22 21  1  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
 26 24  1  0  0  0  0
 26  6  1  0  0  0  0
 27 26  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003091-3D
FYIcenter.com

 51 53  0     1  0  0  0  0  0999 V2000
   -3.4076    1.4575    1.8194 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -1.4533   -0.9843 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    0.5822   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854    0.7876    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    0.8685    0.2434 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -1.0959   -0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -0.7550    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -3.0616   -0.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -2.3440   -0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    1.1152    0.7169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866    1.9028    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    2.3278   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    3.4168   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -0.4470    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    0.1928    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -1.4342   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    0.9677    2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    3.7539   -2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    4.6822   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -2.1035   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -2.7244   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -2.0410   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.5523    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -1.9002   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -0.4180    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    0.3685    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -1.1137   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.0206    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    2.1386    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    1.5805    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    2.7728    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    2.6743   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.4551   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    3.0511   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    1.1681    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    1.6663    2.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -0.0443    2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    4.1429   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    2.8620   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    4.5069   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    5.0197   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    5.4984   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    4.5249    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955   -1.6915   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931   -2.9304    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -2.4626   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -3.5639   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -3.2963   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -2.7808   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.1347    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5522    1.5274    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4 28  1  0  0  0  0
  4 51  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  2  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 48  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 16 21  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 3235👍, 0💬