Molecule FYI-1004952

A

Molecule Summary:

ID: FYI-1004952
Names:
InChIKey: OBJNFLYHUXWUPF-IZZDOVSWSA-N
SMILES: CN(C)C/C=C/C(=O)Nc5ccc(C(=O)Nc4cccc(Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)c4)cc5

Received at FYIcenter.com on: 2023-10-04

Molecule ID: FYI-1004952 Edit

Molecule Structure InChIKey: OBJNFLYHUXWUPF-IZZDOVSWSA-N

Molecule Structure SMILES String: CN(C)C/C=C/C(=O)Nc5ccc(C(=O)Nc4cccc(Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)c4)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004952
FYIcenter.com

 41 45  0  0  0  0  0  0  0  0999 V2000
   12.1244   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   16.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   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
    2.4249    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  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
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 40 35  1  0  0  0  0
 40 32  1  0  0  0  0
 41 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004952-3D
FYIcenter.com

 69 73  0     0  0  0  0  0  0999 V2000
   -6.0498    3.9665   -0.3120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.7203   -0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270    0.9482    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    3.1051    2.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158    0.2083    0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -1.8326   -0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9145    0.1449   -0.9437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -2.9409    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874    0.9454   -0.4177 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -1.3505    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    2.6919   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    2.2099    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    3.2487    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    2.4785    1.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    1.5533    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    2.7078   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    3.8230    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    3.2791   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    3.8275   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150    2.2560   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -0.4236   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -2.7556   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -3.3058    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9454    1.4918   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -2.3908   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -4.0357    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -1.6180   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -4.5859    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -4.9507    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -1.7120   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.4394    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.3782    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -2.7686   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -0.2888    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -2.6793   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7674    0.1801    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917    0.4398    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -0.2032    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -0.5286    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.2896   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8901    1.1131   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    2.2824    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    3.4174    3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    2.2834   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    4.2497    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    3.2933   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    4.2651   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024   -2.2525   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8578    1.9431   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   -1.4183   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362   -4.3322    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -5.3096    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -3.6625    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -5.9473    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.5289    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -3.7488   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.7051    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -3.5828   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0006   -0.8913    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812    0.5026    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -2.2379    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    1.4732    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.5626    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    0.8814   -2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   -0.7157   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497    0.2112   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4050    0.1521    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4257    1.7051   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706    1.6629    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 30  2  0  0  0  0
  3 38  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 15  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 48  1  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 30  1  0  0  0  0
  8 53  1  0  0  0  0
  9 36  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 31  1  0  0  0  0
 10 38  1  0  0  0  0
 10 61  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 42  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  2  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 54  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 55  1  0  0  0  0
 33 35  2  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 37  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 37 39  2  0  0  0  0
 37 62  1  0  0  0  0
 38 39  1  0  0  0  0
 39 63  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
 40 66  1  0  0  0  0
 41 67  1  0  0  0  0
 41 68  1  0  0  0  0
 41 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-13, 1570👍, 0💬