Molecule FYI-1003093

A

Molecule Summary:

ID: FYI-1003093
Names:
InChIKey: PMRGRXLXKYUDIH-UHFFFAOYSA-N
SMILES: Cc2ncc(c1cc(F)c(O)c(F)c1)cc2c3cc(F)c(O)c(F)c3

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

Molecule ID: FYI-1003093 Edit

Molecule Structure InChIKey: PMRGRXLXKYUDIH-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2ncc(c1cc(F)c(O)c(F)c1)cc2c3cc(F)c(O)c(F)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003093
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 F   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
    8.4870    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
    2.4248    6.3000    0.0000 F   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
    0.0000    2.1000    0.0000 F   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
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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  2  0  0  0  0
  4  3  1  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  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19  5  1  0  0  0  0
 20  4  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 21 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003093-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
    4.7858   -1.5104    2.0962 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -0.7085   -2.5789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720    0.9128   -0.9849 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -3.0272    0.7327 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678   -1.7930   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1894   -1.7228   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    3.0185    0.5150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    0.9531    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.9486    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    0.2433    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    0.2627    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    2.3180    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    0.2585    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    2.3136    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    0.1054   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -0.3031    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    3.1232    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -1.0777    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    0.9291   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -0.9875    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -0.5789   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -1.1253   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    0.2635   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -1.7433    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976   -1.0727   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -0.8042   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    2.9238    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.5253   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.2046    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.6314    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    1.9613   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    3.0762   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    4.1780    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    2.7742    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.1000    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8493   -1.1029   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 35  1  0  0  0  0
  6 25  1  0  0  0  0
  6 36  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 731👍, 0💬