Molecule FYI-1003884

A

Molecule Summary:

ID: FYI-1003884
Names:
InChIKey: PCQVWCHZMARESC-UHFFFAOYSA-N
SMILES: FC(F)(F)Oc3ccc(c2ccc1[nH]ccc1c2)cc3

Received at FYIcenter.com on: 2023-08-03

Molecule ID: FYI-1003884 Edit

Molecule Structure InChIKey: PCQVWCHZMARESC-UHFFFAOYSA-N

Molecule Structure SMILES String: FC(F)(F)Oc3ccc(c2ccc1[nH]ccc1c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003884
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
   10.3995    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
    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
    2.4247    0.0000    0.0000 C   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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  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  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 19  6  1  0  0  0  0
 16 20  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003884-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
    4.1731    1.4304   -0.8200 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305    0.2846   -0.7057 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    1.0982    1.1278 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.6675    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5490   -0.0459    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    0.8255   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.4539    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -0.3657    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    0.7794   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.5091    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.6267    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -1.6056    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    1.8695   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    1.3025   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -1.6505   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.5794    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -1.7039   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    0.5262    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.6154    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.5487   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    1.7080   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -2.5928    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -2.5180    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    2.9227   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049   -0.7111    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945    1.7382   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -2.5095   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.4728    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -2.5928   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.3764    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2546👍, 0💬