Molecule FYI-1005305

A

Molecule Summary:

ID: FYI-1005305
Names:
InChIKey: OKTHVQYSFXXPEL-NUGSKGIGSA-N
SMILES: C/C(=N\\Nc1c(F)c(F)nc(F)c1F)c3ccc2ccccc2c3

Received at FYIcenter.com on: 2023-10-23

Molecule ID: FYI-1005305 Edit

Molecule Structure InChIKey: OKTHVQYSFXXPEL-NUGSKGIGSA-N

Molecule Structure SMILES String: C/C(=N\Nc1c(F)c(F)nc(F)c1F)c3ccc2ccccc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005305
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   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
    2.4249    5.6000    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
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 12  3  1  0  0  0  0
 13  2  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23 15  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005305-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
    4.4117    2.0870   -0.2344 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -1.5160    0.1526 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.2845   -0.0260 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -3.2006    0.3488 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    0.8022   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    1.2334   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -1.4755    0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -0.5450   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    0.3264    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    1.2130   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218   -0.0863   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    1.6310    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.0700    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    1.6722   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -1.8497   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   -0.1323    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231   -2.2887   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920   -1.4317    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    3.1592   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    0.3285   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7855   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -1.0346    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513   -0.1469    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -1.8857    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -0.7565   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    3.0777    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032    2.3157    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -2.5371   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219    0.5203    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4915   -3.3002   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2169   -1.7741    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    3.6914   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    3.6219    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    3.2699   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756    2.2167   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1858👍, 0💬