Thiols Fragments Formal Charge -1

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MoleculeCat_No Molecular_Weight druglike XScore-agonist pKd Autodock-agonist kcal/mol XScore-antagonist pKd Autodock-antagonist kcal/mol druglike_Rank Index-agonist Index-antagonist
L301108 154.17 -3.50 3.88 8.76 4.68 -4.36 48 1 1
L145076 168.24 3.11 4.01 16.17 4.78 -5.21 18 2 2
R262285 127.16 2.81 4.29 -3.35 4.59 -4.04 23 3 3
R264059 190.24 1.90 4.07 18.46 4.72 -6.20 29 4 4
R353132 209.27 -6.72 4.35 2.17 5.06 -5.20 52 5 5
R439444 150.18 5.84 3.90 3.08 4.40 -5.22 12 6 6
R622605 208.26 -1.43 4.31 16.18 5.14 -5.79 44 7 7
R901148 125.17 1.93 4.39 -3.69 4.33 -4.47 28 8 8
R917346 255.11 -14.05 4.26 25.32 4.88 -6.82 54 9 9
S762601 213.66 -3.63 4.55 13.03 5.25 -6.13 50 10 10
S217271 129.14 -1.78 3.89 -3.26 4.08 -4.52 45 11 11
S595160 116.18 3.68 4.06 -3.17 4.16 -3.25 17 12 12
S662097 166.22 2.37 4.10 15.07 4.82 -4.79 26 13 13
10010 91.11 10.84 3.97 -2.13 3.99 -3.43 5 14 14
374008 115.10 3.07 3.81 -2.41 3.99 -3.17 19 15 15
63768 105.14 13.08 4.04 -2.55 4.13 -3.64 2 16 16
88880 105.14 10.28 4.15 -1.89 4.45 -3.63 6 17 17
09286 109.17 7.62 4.32 -3.46 4.38 -3.90 7 18 18
09489 124.18 4.67 4.11 1.91 4.34 -4.58 15 19 19
125237 143.61 3.05 4.43 -3.90 4.52 -4.24 20 20 20
148202 110.16 2.98 4.14 -3.61 4.23 -3.79 22 21 21
184055 139.19 5.19 4.24 -2.62 4.52 -3.78 14 22 22
188549 126.16 2.26 4.11 -2.89 4.24 -3.81 27 23 23
18450 188.06 1.47 4.28 -3.31 4.38 -4.45 34 24 24
18451 188.06 0.53 4.37 -4.20 4.53 -4.08 37 25 25
18453 188.06 1.71 4.24 -3.96 4.33 -4.20 33 26 26
242675 143.61 1.87 4.38 -4.11 4.54 -3.82 30 27 27
247146 143.61 2.81 4.41 -3.81 4.46 -3.88 23 28 28
269093 141.23 5.95 4.40 -2.68 4.68 -4.59 10 29 29
275379 127.16 2.81 4.14 -3.14 4.39 -4.23 23 30 30
275387 127.16 1.87 4.24 -3.30 4.39 -4.38 30 31 31
365734 192.18 -3.68 4.18 3.69 4.66 -4.87 51 32 32
441163 113.16 -0.28 4.18 -4.06 4.26 -3.85 41 33 33
454370 181.26 1.03 4.12 24.16 4.88 -5.12 36 34 34
465348 125.17 10.94 3.94 4.05 4.47 -4.35 4 35 35
47510 127.16 3.05 4.40 -3.96 4.51 -4.13 20 36 36
523992 152.99 6.43 3.84 10.08 4.56 -4.55 9 37 37
524018 152.99 6.86 3.98 8.66 4.65 -4.69 8 38 38
537233 145.15 -0.08 3.91 5.21 4.52 -4.41 40 39 39
541850 158.63 -0.43 4.26 -3.80 4.38 -4.87 42 40 40
549223 145.15 0.48 4.10 -1.60 4.48 -4.46 38 41 41
568899 125.17 14.68 4.22 -3.55 4.40 -4.41 1 42 42
590762 178.15 -10.76 4.16 -1.91 4.52 -4.50 53 43 43
639265 199.22 -2.38 4.02 24.81 4.90 -5.04 46 44 44
63720 166.24 -1.28 4.22 17.07 4.91 -4.63 43 45 45
63750 150.18 0.43 4.60 -4.58 4.71 -4.26 39 46 46
63759 191.23 12.09 4.59 -3.91 5.11 -5.09 3 47 47
63840 110.16 1.85 4.26 -3.53 4.44 -3.76 32 48 48
74050 154.17 -2.76 4.20 -1.47 4.72 -4.44 47 49 49
88860 123.20 4.48 4.61 -4.04 4.68 -4.06 16 50 50
A8201 166.22 1.28 4.72 -2.05 5.01 -4.98 35 51 51
L301108 154.17 -3.50 3.90 -1.09 4.60 -4.42 48 52 52
T28509 123.20 5.33 4.50 -3.26 4.78 -3.70 13 53 53
T28517 123.20 5.93 4.63 -4.18 4.85 -3.75 11 54 54
371599 193.21 -16.33 4.28 16.62 4.92 -6.12 3 55 55
125571 200.69 -7.61 4.28 -4.39 5.02 -5.55 2 56 56
109002 91.11 10.84 4.28 -2.16 4.01 -2.69 1 57 57
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