Molecule FYI-1003100

A

Molecule Summary:

ID: FYI-1003100
Names:
InChIKey: BNDTYLFSBRVUOZ-UHFFFAOYSA-N
SMILES: N#Cc3cccc(c2cnc(N)c(c1cc(F)c(O)c(F)c1)c2)c3

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

Molecule ID: FYI-1003100 Edit

Molecule Structure InChIKey: BNDTYLFSBRVUOZ-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cccc(c2cnc(N)c(c1cc(F)c(O)c(F)c1)c2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003100
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    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
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   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
    2.4248    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
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   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
    3.6372    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    1.4000    0.0000 N   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  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
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  4  1  0  0  0  0
 17  3  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19  1  1  0  0  0  0
 14 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003100-3D
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.8205   -0.1397    1.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.1114    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -0.0620    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -1.2173   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -1.1618   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.0497   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    1.2349    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    2.5199    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    3.5052    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    4.7098    0.9957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    4.9776    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    6.2377    0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    4.0667   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    4.3463   -2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    5.1415   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    5.4620   -2.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    6.2783   -2.4634 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    4.9584   -4.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8527    5.2769   -4.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    4.1284   -4.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.6043   -5.5357 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    3.8327   -3.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    2.8362   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    1.1479    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -2.1634   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -2.0581   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    0.0418   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.3589    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    6.7158    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    6.7610   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    5.5389   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    5.8760   -4.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855    3.2025   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    2.1009   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.0407    0.8598 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 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 2212👍, 0💬