Molecule FYI-1001439

Home > Molecule

A

Molecule Summary:

ID: FYI-1001439
SMILES: ClC1=NC=C(N=C1)N2C(=NC=N2)[C@H](C)NC(=O)C3=CC(OC(F)(F)F)=CC(OC(F)(F)F)=C3

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

Molecule ID: FYI-1001439 Edit

Molecule Structure SMILES String: ClC1=NC=C(N=C1)N2C(=NC=N2)[C@H](C)NC(=O)C3=CC(OC(F)(F)F)=CC(OC(F)(F)F)=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001439
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-1001439-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    2.3567   -2.7975    0.5570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -1.8332    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -0.5828    1.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    0.1585    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.3232    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -1.5684    1.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -2.3143    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.4931    2.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    0.2293    2.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    1.2759    3.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710    2.1418    3.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    1.7360    2.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -1.0549    2.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5947   -1.0529    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080   -1.2631    3.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -2.3545    4.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -3.1933    4.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436   -2.5741    4.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6339   -3.9159    5.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179   -4.2350    6.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0073   -5.4924    6.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868   -6.5751    5.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6487   -6.1919    4.3408 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950   -7.2696    6.0067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8570   -7.3995    5.6918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2725   -3.2028    6.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0380   -1.8634    6.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -0.7824    7.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8886   -0.9165    7.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5506   -2.0597    7.5131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6760   -0.8322    9.1128 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6906    0.1101    7.4181 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0599   -1.5495    5.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    1.1571    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -3.3209    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    3.1027    3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092   -1.8928    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532   -0.2808    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -2.0199    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -0.8731    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -0.5456    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521   -4.6884    4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9639   -3.4904    7.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362   -0.5060    5.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13  9  1  0  0  0  0
 13 37  1  1  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 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-08-27, 2586👍, 0💬