Molecule FYI-1008247

A

Molecule Summary:

ID: FYI-1008247
Names:
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
SMILES: COC(=O)Nc3nc2ccc(C(=O)c1ccc(F)cc1)cc2[nH]3

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008247 Edit

Molecule Structure InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)Nc3nc2ccc(C(=O)c1ccc(F)cc1)cc2[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1008247
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
   10.5655    8.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    9.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    8.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    7.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    9.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    8.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    9.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    7.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 F   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  3  2  0  0  0  0
  5  3  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
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008247-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
   -5.9364    2.9667   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -2.6588    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.8392    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -0.4163   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    0.8585   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -0.9994   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.1236   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.1729   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.3218   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.4591    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.1985   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -2.5798    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -2.6298    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    0.3144   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.5507    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.3423    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    0.1898   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.1906    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    1.3185   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388    1.3194    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489    1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    0.7276    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144    1.5980    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    0.7329   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    1.8452   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -3.4950    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -3.6091    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    2.1252    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -0.2469   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -0.2453    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    1.7578   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    1.7593    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    1.0472    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    2.5653    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9045    1.0493   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  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  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-11, 730👍, 0💬