Thiols Fragments Formal Charge 0

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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
L163147 177.27 2.88 4.46 22.56 5.12 -4.20 60 1 1
L294284 205.28 -31.95 4.54 22.07 5.29 -5.03 124 2 2
L321850 223.27 -30.58 4.49 33.72 5.07 -6.18 122 3 3
R262161 105.16 1.42 4.24 -2.32 4.36 -3.53 72 4 4
R465135 170.25 8.37 4.29 12.14 4.90 -5.75 16 5 5
R552682 192.24 -1.53 4.40 24.04 5.10 -6.48 83 6 6
R110418 164.23 -19.73 4.51 20.17 5.28 -5.94 118 7 7
R292117 114.17 -7.72 4.13 -2.58 4.25 -4.47 103 8 8
R432288 140.21 -10.51 4.61 -2.91 5.18 -4.79 111 9 9
R432601 194.18 -21.20 4.30 23.98 5.05 -5.20 119 10 10
R558532 243.28 -49.63 4.49 -4.19 5.60 -7.98 129 11 11
R601101 212.27 -37.99 4.97 -2.23 5.09 -4.03 127 12 12
R605654 195.24 -35.45 4.32 18.46 5.05 -5.90 125 13 13
R993204 175.27 -5.41 4.28 17.70 4.90 -5.29 96 14 14
S205532 218.27 -4.09 4.43 54.66 5.47 -7.15 90 15 15
S275182 133.24 1.86 4.43 -2.40 4.59 -5.01 67 16 16
S276588 133.21 6.70 4.17 -3.61 4.28 -4.41 29 17 17
S310530 106.19 9.39 4.24 -3.40 4.44 -3.77 11 18 18
S363049 120.17 6.38 4.22 -2.87 4.40 -3.95 33 19 19
S363057 195.28 -11.55 4.56 11.82 5.20 -6.55 114 20 20
S369497 138.23 -5.28 4.71 -3.71 5.02 -5.05 95 21 21
S376345 167.23 -10.29 4.65 -3.37 4.98 -5.85 110 22 22
S436992 148.22 9.58 4.36 -3.36 4.51 -5.29 6 23 23
S462764 131.02 2.74 4.14 -2.57 4.26 -3.50 63 24 24
S547042 156.25 2.44 4.80 16.54 5.31 -5.76 64 25 25
S570311 162.25 7.50 4.19 3.23 4.68 -5.47 23 26 26
S593931 134.20 7.17 4.22 -2.56 4.69 -4.70 26 27 27
S593974 176.28 11.14 4.09 3.96 4.65 -6.12 3 28 28
S612626 106.14 7.86 4.04 -2.32 4.01 -3.77 19 29 29
S742759 207.25 -7.84 4.30 28.25 5.11 -6.77 105 30 30
S786683 134.20 9.53 4.31 -3.45 4.42 -4.29 8 31 31
S860522 217.29 -12.23 4.15 6.49 5.34 -6.95 115 32 32
S862398 196.29 -1.64 4.62 0.43 5.06 -6.30 84 33 33
S275271 178.21 -31.73 4.72 -4.17 5.21 -5.85 123 34 34
S275298 212.66 -37.99 4.57 24.92 5.16 -4.25 127 35 35
S275301 177.23 -22.79 4.51 11.05 5.14 -5.12 120 36 36
S565652 112.15 -7.88 4.29 -3.38 4.35 -3.98 106 37 37
S760242 190.26 -4.61 4.23 29.40 4.96 -6.20 92 38 38
S985074 191.25 -28.81 4.29 22.93 5.25 -6.45 121 39 39
02390 94.20 4.18 4.17 -2.34 4.17 -3.08 53 40 40
04290 62.13 4.38 4.19 -2.07 4.28 -2.53 52 41 41
06030 74.14 6.24 4.19 -2.35 4.28 -3.14 35 42 42
09706 149.28 4.87 4.08 0.53 4.53 -4.11 47 43 43
09935 147.26 2.94 4.38 -1.14 4.63 -4.49 59 44 44
102911 90.19 5.99 4.35 -2.46 4.67 -3.38 39 45 45
108987 120.17 4.65 3.96 -2.40 4.10 -3.87 49 46 46
108995 106.14 2.84 3.99 -2.74 4.07 -3.39 62 47 47
109037 148.22 9.58 4.32 -3.80 4.53 -5.31 6 48 48
109207 90.19 5.05 4.40 -1.62 4.64 -3.22 45 49 49
112917 90.19 6.22 4.39 -2.78 4.53 -3.42 36 50 50
112925 90.19 6.87 4.30 -2.94 4.44 -3.41 28 51 51
113158 154.23 -1.28 4.40 -2.97 4.70 -5.06 82 52 52
115924 104.21 6.57 4.43 -3.07 4.65 -3.94 31 53 53
13540 124.20 0.44 4.51 -3.47 4.76 -4.70 75 54 54
145262 150.24 0.90 3.91 4.56 4.49 -4.91 74 55 55
147273 170.30 -2.63 4.55 -1.38 4.90 -5.26 88 56 56
15005 154.32 1.44 3.88 -2.44 4.36 -4.52 70 57 57
15303 177.26 -0.14 4.43 7.91 4.84 -4.60 77 58 58
191132 104.21 7.61 4.17 -0.73 4.64 -3.88 21 59 59
19020 122.25 4.43 4.32 -3.58 4.42 -4.08 51 60 60
241776 76.12 5.50 4.24 -2.16 4.28 -2.54 42 61 61
242551 136.28 3.34 4.39 -3.51 4.48 -4.71 57 62 62
252581 138.23 4.98 3.88 -1.51 4.87 -5.35 46 63 63
254770 122.21 3.29 4.26 -2.56 4.34 -3.34 58 64 64
264695 122.25 4.65 4.41 -1.27 4.60 -3.24 49 65 65
264792 106.19 7.47 4.41 -2.35 4.53 -3.17 24 66 66
277398 136.24 4.81 4.38 -2.18 4.58 -3.81 48 67 67
29461 116.22 7.27 4.63 -2.59 4.83 -4.18 25 68 68
303569 186.31 8.86 4.80 7.84 5.43 -4.93 14 69 69
306983 170.29 -2.62 4.75 -3.31 5.00 -5.51 87 7070
307106 134.20 3.54 3.94 1.43 4.43 -4.54 56 71 71
319708 102.20 7.73 4.60 -3.10 4.64 -3.75 20 72 72
328375 92.16 9.48 4.21 -2.26 4.30 -3.42 10 73 73
363340 119.19 8.03 4.28 -3.49 4.41 -4.19 18 74 74
364681 134.32 7.59 3.94 1.20 4.18 -3.96 22 75 75
381454 162.25 9.15 4.31 -1.91 4.54 -5.72 12 76 76
38520 124.23 10.88 3.98 -1.53 4.30 -3.91 4 77 77
405736 92.16 9.14 4.07 -2.83 4.14 -3.46 13 78 78
446173 180.34 3.72 3.91 0.27 4.16 -4.89 55 79 79
451088 134.24 14.23 3.93 -1.31 4.35 -5.00 1 80 80
451878 106.19 9.51 4.05 -3.31 4.17 -4.00 9 81 81
48140 114.17 -5.69 4.21 -3.21 4.46 -4.19 97 82 82
539155 142.19 -5.84 4.62 -4.25 4.76 -4.89 98 83 83
545244 154.23 1.40 4.32 -2.83 4.73 -5.54 73 84 84
566942 169.20 -16.82 3.98 11.08 4.88 -5.50 117 85 85
568678 78.13 8.69 3.96 -2.39 4.01 -2.85 15 86 86
59590 76.16 5.32 4.40 -2.29 4.49 -2.88 44 87 87
63767 123.20 -4.91 4.22 -2.66 4.37 -3.83 94 88 88
67787 105.16 6.02 4.05 -2.59 4.12 -3.61 76 89 89
76960 104.21 7.13 4.42 -3.58 4.51 -4.12 38 90 90
81800 108.23 3.98 4.20 -2.65 4.35 -3.60 27 91 91
82370 76.16 6.12 4.20 -2.39 4.39 -3.08 54 92 92
88500 138.19 1.51 4.38 6.28 5.02 -5.27 37 93 93
88639 108.16 13.53 3.94 -2.28 4.11 -4.16 69 94 94
C68601 110.61 6.69 4.21 -3.01 4.27 -3.48 2 95 95
E34307 120.17 2.42 4.05 -2.27 4.37 -4.08 30 96 96
M3809 138.25 1.44 3.79 -2.33 4.25 -4.25 65 97 97
W323004 140.21 -4.64 3.87 7.12 4.36 -5.22 70 98 98
W327905 134.20 5.39 4.30 -1.28 4.66 -4.58 93 99 99
W329800 104.17 5.90 4.25 -2.21 4.59 -3.49 43 100 100
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