Molecule FYI-1003327

A

Molecule Summary:

ID: FYI-1003327
Names:
InChIKey: RDHDHTHMELCBMK-UHFFFAOYSA-N
SMILES: N#Cc3cc(c2cncc(c1cc(F)c(O)c(F)c1)c2)ccc3O

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003327 Edit

Molecule Structure InChIKey: RDHDHTHMELCBMK-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cncc(c1cc(F)c(O)c(F)c1)c2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003327
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 15  1  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  3  0  0  0  0
 24 21  2  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003327-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.5859   -2.0695   -3.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -1.5249   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -0.8030   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    0.4644   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    1.1904   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    2.4619   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400    3.4956    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    4.6493    0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    4.8004   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    3.8664   -1.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4526    4.0916   -3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803    3.0250   -3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499    3.2453   -5.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240    2.2057   -5.9432 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6288    4.5213   -5.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855    4.7308   -7.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284    5.5862   -5.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    6.8340   -5.5300 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    5.3799   -3.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903    2.6862   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173    0.6217    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -0.6295    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -1.3432    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -2.5870    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667    0.8758   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4354    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721    5.7381   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625    2.0024   -3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4592    3.8624   -7.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429    6.2510   -3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    1.9140   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    1.1312    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560   -1.0340    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -2.8588    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 873👍, 0💬