Molecule FYI-1002263

A

Molecule Summary:

ID: FYI-1002263
Names:
InChIKey: AJRWJLFQSXGFGI-UHFFFAOYSA-O
SMILES: C/C=C=C=C=C=[NH+]/C(=O)C1CC(OCC(F)(F)F)CCC1OCC(F)(F)F

Received at FYIcenter.com on: 2023-02-14

Molecule ID: FYI-1002263 Edit

Molecule Structure InChIKey: AJRWJLFQSXGFGI-UHFFFAOYSA-O

Molecule Structure SMILES String: C/C=C=C=C=C=[NH+]/C(=O)C1CC(OCC(F)(F)F)CCC1OCC(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002263
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6369    7.3248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0369    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  2  0  0  0  0
  5  4  2  0  0  0  0
  6  5  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  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 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002263-3D
FYIcenter.com

 45 45  0  0  1  0  0  0  0  0999 V2000
    1.6163   -3.2143    2.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -1.8640    2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.9526    2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -0.0842    3.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    0.8105    4.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    1.7219    4.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    2.6826    5.5100 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0341    2.6271    6.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    1.7201    5.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4806    3.5612    7.2278 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1384    2.9399    8.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    3.7512    9.7610 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1741    3.7066    9.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958    4.3436   10.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159    4.3208   10.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894    3.6742    9.3918 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8968    5.5850   10.4339 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0195    3.7221   11.5652 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444    5.1946    9.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    5.8097    8.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    5.0337    7.1466 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5673    5.0753    7.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    6.4439    7.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    6.5690    7.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    5.3606    7.5427 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    7.3591    8.3920 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    7.1067    6.2343 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -3.7744    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -3.1329    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -3.7964    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -1.6282    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    3.4682    5.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755    3.5839    7.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    1.9084    8.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    2.8868    8.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    3.2867   10.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    3.8628   11.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6073    5.3964   10.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    5.8059   10.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567    5.2184    9.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381    5.8100    8.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    6.8679    8.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    5.4717    6.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    6.8984    6.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    7.0240    7.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 3230👍, 0💬