TandemGen: TandemCreating a Similarity Searche

TandemGen-2025 0424 BC core test 1-TandemGen

TndemViz04292513392D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.0890   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2230   -4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3570   -4.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4910   -4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250   -4.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7590   -4.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7590   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   -3.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -3.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290   -5.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4910   -5.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3570   -6.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2230   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0890   -6.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0890   -7.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9550   -7.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8210   -7.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8210   -6.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9550   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  6     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  3  0     0  0
 12 15  2  0     0  0
 15 16  1  0     0  0
  4 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 19  2  1  0     0  0
 25 20  1  0     0  0
 15  8  1  0     0  0
M  END
$$$$

SHOW RESULTS MATCHINGALLOF THE FOLLOWING CRITERIA
PRESETS
RESET
Structure Filters
Molecular Weight (g/mol) [397 - 491.5]
Substructure
pyrimidine
2D Similarity
Reference
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Molecules
2,655
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Molecular Weight (g/mol)
Fields
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Depiction
Substructure Match (pyrimidine)
Similarity (Reference)
Molecular Weight (g/mol)
cLogP
HBA
HBD
Num. Rot. Bonds
TPSA (Å²)
Num. Atoms
SA Score
Num. Aromatic Rings
Formula
QED
1.00
337.43
2.97
6
1
4
74.07
25
3.14
2
C19H23N5O
0.92
0.52
337.43
2.66
6
1
5
74.07
25
3.07
2
C19H23N5O
0.90
0.66
337.43
2.66
6
1
5
74.07
25
3.03
2
C19H23N5O
0.90
0.64
351.45
2.97
6
1
5
74.07
26
3.06
2
C20H25N5O
0.89
0.53
363.43
2.54
7
2
4
102.75
27
3.39
3
C19H21N7O
0.73

0.4
0.6
0.8
1
0
1000
2000
3000
2D Similarity
Count
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