Molecule FYI-1001438

Home > Molecule

A

Molecule Summary:

ID: FYI-1001438
SMILES: ClC1N=CC(=NC=1)N2C(=NC(N(C)C)=N2)[C@H](C)NC(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

Received at FYIcenter.com on: 2022-07-25

Molecule ID: FYI-1001438 Edit

Molecule Structure SMILES String: ClC1N=CC(=NC=1)N2C(=NC(N(C)C)=N2)[C@H](C)NC(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1001438
FYIcenter.com

 34 36  0  0  1  0  0  0  0  0999 V2000
   12.1428   10.9470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    9.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    9.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    7.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2696    6.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    7.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8920    8.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    5.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7846    1.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9617    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1769    1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8124    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  3  2  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
  7  2  2  0  0  0  0
  8  5  1  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  1  0  0  0  0
 15 11  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  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
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 23  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001438-3D
FYIcenter.com

 50 52  0  0  1  0  0  0  0  0999 V2000
   -8.3997    2.4828    5.4105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916    1.1803    4.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5766    0.0810    4.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0441   -0.9861    3.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796   -0.9508    3.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478    0.1954    3.2065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    1.2435    3.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -2.1135    2.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367   -2.2352    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887   -3.4667    1.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -4.0910    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455   -5.3906    1.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571   -6.1345    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3081   -6.1437    1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8468   -3.3019    2.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -1.0844    1.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2609   -0.2941    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.5344    1.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.1062    2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.3533    3.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.5710    2.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -0.7613    3.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577   -1.1727    3.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -2.4180    2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -3.2531    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -2.8175    2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -4.6172    1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -4.9439    1.9577 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -5.6067    2.4843 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -4.7333    0.5287 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -0.3232    4.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.8392    4.6850 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -0.9742    5.1551 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0340    3.2568 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782   -1.8653    3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    2.1146    3.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -5.5407    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -6.5279   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905   -6.9841    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0246   -5.5507    2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -6.9823    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8436   -6.5528    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -0.4188    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -0.8422   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    0.6606    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285   -0.0734    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -2.1095    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.1972    3.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -2.7486    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -3.4793    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16  9  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-08-27, 2662👍, 0💬