Target molecule number (TM#)

IUPAC name

Molecular weight (g/mol)

Number of hydrogen bond donors

Number of hydrogen bond acceptors

CLogP range

TM40

4-aminonaphthalene-1,2-dione

173.171

Pose 4

1

Pose 4

1

1.55 - 2.43

Pose 6

3

Pose 6

3

Pose 7

3

Pose 7

3

Pose 8

2

Pose 8

2

Pose 9

1

Pose 9

1

TM65

3,4-dioxonaphthalene-1-sulfonic acid

238.213

Pose 1

2

Pose 1

2

−0.55 - 2.77

Pose 4

2

Pose 4

1

Pose 5

2

Pose 5

2

Pose 7

2

Pose 7

3

TM66

4,8-diamino-2,6-dibromonaphthalene-1,5-dione

345.978

Pose 1

1

Pose 1

1

1.28 - 3.51

Pose 3

1

Pose 3

1

Pose 4

2

Pose 4

2

Pose 5

1

Pose 5

1

Pose 6

1

Pose 6

1

Pose 7

2

Pose 7

2

Pose 9

1

Pose 9

1

TM81

2-nitrosonaphthalen-1-ol

173.171

Pose 1

1

Pose 1

1

2.43 - 2.70

Pose 2

2

Pose 2

2

Pose 5

1

Pose 5

1

Pose 7

2

Pose 7

2

Pose 8

2

Pose 8

2

TM94

2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione

292.763

Pose 1

1

Pose 1

1

2.36 - 3.56

Pose 5

1

Pose 5

1

Pose 6

1

Pose 6

1

Pose 7

2

Pose 7

2

Pose 8

1

Pose 8

1

Pose 9

1

Pose 9

1

TM165

1-[4-(3-azidopropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione

475.509

Pose 1

3

Pose 1

3

2.62 - 3.88

Pose 2

2

Pose 2

2

Pose 3

4

Pose 3

5

Pose 4

1

Pose 4

1

Pose 6

2

Pose 6

3

Pose 8

3

Pose 8

3

Pose 9

3

Pose 9

3