Thiols Formal Charge 0 - Part 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
L120537 211.24 0.81 4.87 -4.86 5.17 -6.02 8 1 1
L124753 184.22 -16.06 4.82 -4.76 4.92 -5.15 39 2 2
L125016 236.25 -7.55 5.33 -3.56 5.57 -4.79 17 3 3
L125601 354.42 -12.44 5.73 -0.93 5.62 -1.63 27 4 4
L125903 158.18 1.00 4.75 -4.21 4.85 -4.69 7 5 5
L126799 275.33 -11.77 5.26 -5.16 5.11 -5.13 25 6 6
L132276 220.25 -5.37 5.23 -5.37 5.43 -6.53 14 7 7
L132322 225.31 3.99 5.42 -2.33 5.62 -3.51 4 8 8
L136883 254.31 -9.41 4.88 -4.70 5.18 -5.29 19 9 9
L136980 273.15 -15.61 4.90 -5.02 5.19 -5.65 34 10 10
L137111 284.33 -12.07 4.84 -4.98 4.87 -4.65 26 11 11
L143243 237.32 -15.54 4.75 -4.84 5.14 -5.72 33 12 12
L145270 236.34 -9.69 5.24 -4.60 5.49 -4.92 21 13 13
L146064 239.25 -21.29 4.77 -4.67 5.30 -6.25 66 14 14
L149748 254.31 -13.83 4.88 -4.82 5.03 -5.50 30 15 15
L165387 280.45 0.59 5.29 -5.44 5.74 -6.88 9 16 16
L204072 228.17 -1.24 5.14 -4.27 5.19 -4.96 10 17 17
L313238 268.33 -5.10 5.61 -5.95 6.14 -7.35 13 18 18
L405981 400.54 -4.80 5.81 -4.42 5.69 -4.34 12 19 19
L407682 381.49 -4.26 5.65 -5.99 6.15 -7.33 11 20 20
L408794 390.50 3.18 5.27 -5.06 5.71 -5.15 5 21 21
L120812 310.32 -7.46 5.46 -4.46 5.98 -6.09 16 22 22
L124672 280.39 -32.82 6.02 -7.00 5.66 -6.53 476 23 23
L124729 419.30 -37.74 5.30 -6.69 5.79 -7.37 778 24 24
L124737 377.23 -34.39 5.50 -6.49 6.02 -7.48 568 25 25
L126284 267.35 -26.35 5.56 -3.90 6.07 -4.96 165 26 26
L126454 316.81 -39.71 5.25 -3.82 5.19 -3.54 863 27 27
L140759 252.29 6.96 4.91 -5.16 5.23 -6.64 1 28 28
L145181 266.36 -34.93 5.72 -6.27 6.31 -7.07 599 29 29
L145424 402.31 -38.47 5.53 -6.73 5.74 -6.79 814 30 30
L145440 404.24 -43.72 5.66 -3.75 5.91 -5.28 963 31 31
L145475 449.32 -34.56 5.21 -5.84 5.33 -6.37 573 32 32
L146137 351.15 -11.76 5.07 -6.93 5.30 -7.34 24 33 33
L146595 206.27 -9.54 4.89 -4.47 5.25 -5.75 20 34 34
L146684 317.25 -20.86 5.08 -2.91 5.46 -4.51 65 35 35
L146978 327.36 -42.23 5.61 -3.33 5.83 -3.78 932 36 36
L147222 375.24 -23.86 5.49 -4.10 5.90 -5.27 109 37 37
L147990 315.32 -11.18 4.98 -6.20 5.25 -6.80 23 38 38
L148202 287.77 -43.55 5.67 -5.65 6.05 -7.61 960 39 39
L148296 219.31 -25.25 5.48 -4.58 5.75 -5.42 134 40 40
L149659 419.30 -32.15 5.04 -3.56 5.67 -4.35 430 41 41
L149683 419.30 -24.98 5.66 -3.52 5.85 -3.91 130 42 42
L149705 359.24 -32.77 5.58 -6.63 6.10 -8.21 473 43 43
L149845 404.24 -47.73 5.58 -3.05 6.09 -3.79 1006 44 44
L149888 317.25 -15.83 5.20 -6.33 5.57 -8.22 37 45 45
L163147 177.27 2.88 5.18 -4.96 5.37 -5.38 6 46 46
L214140 352.41 6.62 5.23 -6.66 5.78 -8.20 2 47 47
L215988 300.76 6.09 4.87 -5.67 5.34 -7.31 3 48 48
L216518 254.27 -7.41 4.79 -5.19 5.14 -6.95 15 49 49
L217530 270.31 -8.18 4.60 -5.17 5.14 -7.22 18 50 50
L228095 349.41 -27.43 5.71 -4.34 6.00 -4.72 212 51 51
L228125 386.42 -22.64 5.16 -0.08 5.75 -1.27 89 52 52
L228176 271.30 -37.74 5.30 -5.96 5.55 -6.93 778 53 53
L228184 316.34 -40.84 5.38 -5.05 5.64 -6.23 896 54 54
L228206 320.37 -35.35 5.68 -6.68 6.24 -8.81 623 55 55
L228214 271.30 -36.79 5.30 -5.98 5.49 -7.37 720 56 56
L228222 330.79 -35.29 5.62 -6.70 6.05 -8.54 620 57 57
L228230 395.23 -38.00 5.25 -3.88 5.80 -5.33 790 58 58
L228249 346.36 -32.00 5.17 -2.43 5.56 -3.37 423 59 59
L228257 350.39 -33.72 5.65 -3.57 6.24 -6.13 529 60 60
L228265 356.44 -32.22 5.31 -6.68 5.87 -8.62 437 61 61
L228273 420.91 -44.94 5.93 -7.17 5.95 -8.27 985 62 62
L228281 393.69 -37.33 5.92 -7.68 6.21 -8.48 752 63 63
L228303 358.85 -28.93 5.65 -7.02 6.40 -8.27 265 64 64
L228311 374.84 -33.12 5.67 -4.57 6.23 -6.52 495 65 65
L228338 342.85 -30.29 5.51 -6.94 6.23 -8.06 333 66 66
L228346 315.78 -35.99 5.54 -6.73 6.08 -7.92 665 67 67
L228354 360.82 -36.21 5.71 -5.69 6.08 -6.69 677 68 68
L228362 332.78 -35.55 5.82 -7.01 6.23 -8.36 633 69 69
L228389 334.85 -34.64 5.75 -6.91 6.26 -7.94 576 70 70
L228397 364.85 -30.51 5.92 -7.34 6.71 -9.41 340 71 71
L228400 359.79 -42.90 5.79 -7.03 6.26 -8.72 951 72 72
L228419 414.91 -27.02 5.82 -7.99 6.76 -10.54 190 73 73
L228427 420.91 -43.33 5.79 -7.11 6.09 -9.15 956 74 74
L228435 450.94 -45.75 5.45 -7.42 5.91 -8.63 992 75 75
L228443 423.71 -33.76 5.65 -7.52 6.20 -8.60 535 76 76
L228451 367.23 -34.81 5.71 -7.22 6.29 -9.00 586 77 77
L228478 383.68 -37.01 5.78 -7.32 6.12 -8.92 731 78 78
L228486 374.84 -28.90 5.46 -4.94 5.78 -5.71 262 79 79
L228494 374.84 -33.24 5.34 -2.27 5.77 -3.87 501 80 80
L228508 330.79 -21.62 5.65 -5.85 6.16 -7.20 73 81 81
L228516 372.83 -38.43 5.71 -7.21 6.10 -8.47 812 82 82
L228524 332.78 -36.41 5.65 -6.45 6.12 -8.11 693 83 83
L228532 358.85 -32.86 5.49 -6.84 6.12 -8.63 480 84 84
L228540 409.69 -32.92 5.72 -7.26 6.02 -8.82 485 85 85
L228559 404.87 -34.70 5.43 -6.27 5.62 -7.66 578 86 86
L228567 383.68 -34.47 5.65 -7.32 6.23 -8.58 572 87 87
L228575 370.90 -35.92 6.00 -5.87 6.10 -6.03 659 88 88
L228583 383.68 -40.65 5.65 -7.09 6.11 -8.82 890 89 89
L228591 382.79 -35.96 5.97 -7.24 6.36 -8.25 661 90 90
L228605 360.88 -36.24 5.82 -2.48 6.13 -3.24 682 91 91
L228613 404.87 -30.22 4.91 -6.11 5.36 -6.49 331 92 92
L228621 404.87 -33.97 5.18 -6.00 5.55 -6.99 545 93 93
L228648 432.88 -30.87 5.64 -7.00 5.77 -6.89 360 94 94
L228656 450.94 -44.28 5.52 -7.10 5.85 -8.54 979 95 95
L228664 393.69 -35.20 5.74 -7.21 6.22 -8.85 617 96 96
L228672 375.27 -30.04 5.79 -7.25 6.38 -9.59 319 97 97
L228680 401.91 -30.01 5.57 -6.40 5.65 -7.34 316 98 98
L228699 406.89 -35.56 6.08 -7.46 6.49 -8.29 639 99 99
L228702 374.84 -32.06 5.28 -3.65 5.67 -4.82 425 100 100
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