Molecule FYI-1003060

A

Molecule Summary:

ID: FYI-1003060
Names:
InChIKey: REKCXFADWRLBAK-UHFFFAOYSA-N
SMILES: N#Cc3cc(c2cc(c1cc(F)c(O)c(F)c1)cnc2N)ccc3O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003060 Edit

Molecule Structure InChIKey: REKCXFADWRLBAK-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(c1cc(F)c(O)c(F)c1)cnc2N)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003060
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.6995    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   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
    8.4869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9000    0.0000 O   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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  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
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  3  1  0  0  0  0
 16 15  1  0  0  0  0
  8 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003060-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    6.5650   -3.5287   -1.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.5577   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197   -1.3283   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -0.1330   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479    1.1145   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536    2.3841   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    3.4254    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860    4.6394    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    5.7288    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303    5.4630    2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481    6.5005    3.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258    6.2131    4.8620 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4832    7.8260    3.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4976    8.8377    4.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    8.1107    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395    9.3800    1.3637 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    7.0826    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872    4.7395   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    3.7853   -1.9718 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    2.6415   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397    1.7257   -2.7508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    1.1020    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -0.0878    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -1.2989    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -2.4657    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2371   -0.1977   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2475    3.2807    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    4.4461    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    8.4322    4.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576    7.3728   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519    5.6213   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182    2.1809   -3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173    1.3984   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    2.0306    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -0.0440    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -2.2954    1.7172 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 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  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 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 3029👍, 0💬