digraph G {
	rankdir=LR
	node [shape=box]
	"1 | COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1" [color=lightblue shape=box style=filled]
	1 [color=lightblue shape=rarrow style=filled]
	"1 | COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1" -> 1 [label=0.000]
	2 [color=aquamarine shape=rarrow style=filled]
	"1 | COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1" -> 2 [label=0.000]
	3 [color=aquamarine shape=rarrow style=filled]
	"1 | COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1" -> 3 [label=0.000]
	4 [color=aquamarine shape=rarrow style=filled]
	"1 | COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1" -> 4 [label=0.000]
	5 [color=aquamarine shape=rarrow style=filled]
	"1 | COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1" -> 5 [label=0.000]
	6 [color=aquamarine shape=rarrow style=filled]
	"1 | COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1" -> 6 [label=0.000]
	7 [color=aquamarine shape=rarrow style=filled]
	"1 | COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1" -> 7 [label=0.000]
	8 [color=aquamarine shape=rarrow style=filled]
	"1 | COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1" -> 8 [label=0.000]
	9 [color=aquamarine shape=rarrow style=filled]
	"1 | COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1" -> 9 [label=0.000]
	"2 | COc1ccc2nccc(Cl)c2c1" [color=lightyellow shape=box style=filled]
	1 -> "2 | COc1ccc2nccc(Cl)c2c1" [label=""]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" [color=lightblue shape=box style=filled]
	1 -> "3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" [label=""]
	"4 | COc1ccc2nccc(Br)c2c1" [color=lightyellow shape=box style=filled]
	2 -> "4 | COc1ccc2nccc(Br)c2c1" [label=""]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" [color=aquamarine shape=box style=filled]
	2 -> "5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" [label=""]
	"6 | COc1ccc2ncccc2c1" [color=lightyellow shape=box style=filled]
	3 -> "6 | COc1ccc2ncccc2c1" [label=""]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" [color=aquamarine shape=box style=filled]
	3 -> "7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" [label=""]
	"8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" [color=aquamarine shape=box style=filled]
	4 -> "8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" [label=""]
	"9 | OCCSc1cccs1" [color=lightyellow shape=box style=filled]
	4 -> "9 | OCCSc1cccs1" [label=""]
	"10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" [color=aquamarine shape=box style=filled]
	5 -> "10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" [label=""]
	"11 | ClCCSc1cccs1" [color=lightyellow shape=box style=filled]
	5 -> "11 | ClCCSc1cccs1" [label=""]
	"12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" [color=aquamarine shape=box style=filled]
	6 -> "12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" [label=""]
	"13 | BrCCSc1cccs1" [color=lightyellow shape=box style=filled]
	6 -> "13 | BrCCSc1cccs1" [label=""]
	"14 | CCSc1cccs1" [color=lightyellow shape=box style=filled]
	7 -> "14 | CCSc1cccs1" [label=""]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" [color=aquamarine shape=box style=filled]
	7 -> "15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" [label=""]
	"16 | O=C=O" [color=lightyellow shape=box style=filled]
	8 -> "16 | O=C=O" [label=""]
	"17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" [color=aquamarine shape=box style=filled]
	8 -> "17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" [label=""]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" [color=aquamarine shape=box style=filled]
	9 -> "18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" [label=""]
	"19 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" [color=lightblue shape=box style=filled]
	9 -> "19 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" [label=""]
	10 [color=lightblue shape=rarrow style=filled]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 10 [label=0.000]
	11 [color=aquamarine shape=rarrow style=filled]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 11 [label=0.000]
	12 [color=aquamarine shape=rarrow style=filled]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 12 [label=0.000]
	13 [color=aquamarine shape=rarrow style=filled]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 13 [label=0.000]
	14 [color=aquamarine shape=rarrow style=filled]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 14 [label=0.000]
	15 [color=aquamarine shape=rarrow style=filled]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 15 [label=0.000]
	16 [color=aquamarine shape=rarrow style=filled]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 16 [label=0.000]
	17 [color=aquamarine shape=rarrow style=filled]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 17 [label=0.000]
	18 [color=aquamarine shape=rarrow style=filled]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 18 [label=0.000]
	19 [color=aquamarine shape=rarrow style=filled]
	"3 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 19 [label=0.000]
	20 [color=aquamarine shape=rarrow style=filled]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 20 [label=0.000]
	21 [color=aquamarine shape=rarrow style=filled]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 21 [label=0.000]
	22 [color=aquamarine shape=rarrow style=filled]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 22 [label=0.000]
	23 [color=aquamarine shape=rarrow style=filled]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 23 [label=0.000]
	24 [color=aquamarine shape=rarrow style=filled]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 24 [label=0.000]
	25 [color=aquamarine shape=rarrow style=filled]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 25 [label=0.000]
	26 [color=aquamarine shape=rarrow style=filled]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 26 [label=0.000]
	27 [color=aquamarine shape=rarrow style=filled]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 27 [label=0.000]
	28 [color=aquamarine shape=rarrow style=filled]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 28 [label=0.000]
	29 [color=aquamarine shape=rarrow style=filled]
	"5 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 29 [label=0.000]
	30 [color=aquamarine shape=rarrow style=filled]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 30 [label=0.000]
	31 [color=aquamarine shape=rarrow style=filled]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 31 [label=0.000]
	32 [color=aquamarine shape=rarrow style=filled]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 32 [label=0.000]
	33 [color=aquamarine shape=rarrow style=filled]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 33 [label=0.000]
	34 [color=aquamarine shape=rarrow style=filled]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 34 [label=0.000]
	35 [color=aquamarine shape=rarrow style=filled]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 35 [label=0.000]
	36 [color=aquamarine shape=rarrow style=filled]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 36 [label=0.000]
	37 [color=aquamarine shape=rarrow style=filled]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 37 [label=0.000]
	38 [color=aquamarine shape=rarrow style=filled]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 38 [label=0.000]
	39 [color=aquamarine shape=rarrow style=filled]
	"7 | NC(=O)CC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 39 [label=0.000]
	40 [color=aquamarine shape=rarrow style=filled]
	"8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 40 [label=0.000]
	41 [color=aquamarine shape=rarrow style=filled]
	"8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 41 [label=0.000]
	42 [color=aquamarine shape=rarrow style=filled]
	"8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 42 [label=0.000]
	43 [color=aquamarine shape=rarrow style=filled]
	"8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 43 [label=0.000]
	44 [color=aquamarine shape=rarrow style=filled]
	"8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 44 [label=0.000]
	45 [color=aquamarine shape=rarrow style=filled]
	"8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 45 [label=0.000]
	46 [color=aquamarine shape=rarrow style=filled]
	"8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 46 [label=0.000]
	47 [color=aquamarine shape=rarrow style=filled]
	"8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 47 [label=0.000]
	48 [color=aquamarine shape=rarrow style=filled]
	"8 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 48 [label=0.000]
	49 [color=aquamarine shape=rarrow style=filled]
	"10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 49 [label=0.000]
	50 [color=aquamarine shape=rarrow style=filled]
	"10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 50 [label=0.000]
	51 [color=aquamarine shape=rarrow style=filled]
	"10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 51 [label=0.000]
	52 [color=aquamarine shape=rarrow style=filled]
	"10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 52 [label=0.000]
	53 [color=aquamarine shape=rarrow style=filled]
	"10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 53 [label=0.000]
	54 [color=aquamarine shape=rarrow style=filled]
	"10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 54 [label=0.000]
	55 [color=aquamarine shape=rarrow style=filled]
	"10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 55 [label=0.000]
	56 [color=aquamarine shape=rarrow style=filled]
	"10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 56 [label=0.000]
	57 [color=aquamarine shape=rarrow style=filled]
	"10 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 57 [label=0.000]
	58 [color=aquamarine shape=rarrow style=filled]
	"12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 58 [label=0.000]
	59 [color=aquamarine shape=rarrow style=filled]
	"12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 59 [label=0.000]
	60 [color=aquamarine shape=rarrow style=filled]
	"12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 60 [label=0.000]
	61 [color=aquamarine shape=rarrow style=filled]
	"12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 61 [label=0.000]
	62 [color=aquamarine shape=rarrow style=filled]
	"12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 62 [label=0.000]
	63 [color=aquamarine shape=rarrow style=filled]
	"12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 63 [label=0.000]
	64 [color=aquamarine shape=rarrow style=filled]
	"12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 64 [label=0.000]
	65 [color=aquamarine shape=rarrow style=filled]
	"12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 65 [label=0.000]
	66 [color=aquamarine shape=rarrow style=filled]
	"12 | COc1ccc2nccc(C(N)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" -> 66 [label=0.000]
	67 [color=aquamarine shape=rarrow style=filled]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" -> 67 [label=0.000]
	68 [color=aquamarine shape=rarrow style=filled]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" -> 68 [label=0.000]
	69 [color=aquamarine shape=rarrow style=filled]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" -> 69 [label=0.000]
	70 [color=aquamarine shape=rarrow style=filled]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" -> 70 [label=0.000]
	71 [color=aquamarine shape=rarrow style=filled]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" -> 71 [label=0.000]
	72 [color=aquamarine shape=rarrow style=filled]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" -> 72 [label=0.000]
	73 [color=aquamarine shape=rarrow style=filled]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" -> 73 [label=0.000]
	74 [color=aquamarine shape=rarrow style=filled]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" -> 74 [label=0.000]
	75 [color=aquamarine shape=rarrow style=filled]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" -> 75 [label=0.000]
	76 [color=aquamarine shape=rarrow style=filled]
	"15 | COc1ccc2nccc(C(CC[C@@H]3CCNC[C@@H]3C(=O)O)NC(=O)OC(C)(C)C)c2c1" -> 76 [label=0.000]
	77 [color=aquamarine shape=rarrow style=filled]
	"17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" -> 77 [label=0.000]
	78 [color=aquamarine shape=rarrow style=filled]
	"17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" -> 78 [label=0.000]
	79 [color=aquamarine shape=rarrow style=filled]
	"17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" -> 79 [label=0.000]
	80 [color=aquamarine shape=rarrow style=filled]
	"17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" -> 80 [label=0.000]
	81 [color=aquamarine shape=rarrow style=filled]
	"17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" -> 81 [label=0.000]
	82 [color=aquamarine shape=rarrow style=filled]
	"17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" -> 82 [label=0.000]
	83 [color=aquamarine shape=rarrow style=filled]
	"17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" -> 83 [label=0.000]
	84 [color=aquamarine shape=rarrow style=filled]
	"17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" -> 84 [label=0.000]
	85 [color=aquamarine shape=rarrow style=filled]
	"17 | COc1ccc2nccc(C(N)CCC3CCN(CCSc4cccs4)CC3)c2c1" -> 85 [label=0.000]
	86 [color=aquamarine shape=rarrow style=filled]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 86 [label=0.000]
	87 [color=aquamarine shape=rarrow style=filled]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 87 [label=0.000]
	88 [color=aquamarine shape=rarrow style=filled]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 88 [label=0.000]
	89 [color=aquamarine shape=rarrow style=filled]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 89 [label=0.000]
	90 [color=aquamarine shape=rarrow style=filled]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 90 [label=0.000]
	91 [color=aquamarine shape=rarrow style=filled]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 91 [label=0.000]
	92 [color=aquamarine shape=rarrow style=filled]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 92 [label=0.000]
	93 [color=aquamarine shape=rarrow style=filled]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 93 [label=0.000]
	94 [color=aquamarine shape=rarrow style=filled]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 94 [label=0.000]
	95 [color=aquamarine shape=rarrow style=filled]
	"18 | NCCC[C@@H]1CCN(CCSc2cccs2)C[C@@H]1C(=O)O" -> 95 [label=0.000]
	96 [color=lightblue shape=rarrow style=filled]
	"19 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" -> 96 [label=0.000]
	97 [color=aquamarine shape=rarrow style=filled]
	"19 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" -> 97 [label=0.000]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [color=lightblue shape=box style=filled]
	10 -> "20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [label=""]
	"21 | NCCCBr" [color=lightyellow shape=box style=filled]
	10 -> "21 | NCCCBr" [label=""]
	"22 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	11 -> "22 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"23 | OCCSc1cccs1" [color=lightyellow shape=box style=filled]
	11 -> "23 | OCCSc1cccs1" [label=""]
	"24 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	12 -> "24 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"25 | ClCCSc1cccs1" [color=lightyellow shape=box style=filled]
	12 -> "25 | ClCCSc1cccs1" [label=""]
	"26 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	13 -> "26 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"27 | BrCCSc1cccs1" [color=lightyellow shape=box style=filled]
	13 -> "27 | BrCCSc1cccs1" [label=""]
	"28 | NCCCC1CCN(CCSc2cccs2)CC1" [color=lightgrey shape=box style=filled]
	14 -> "28 | NCCCC1CCN(CCSc2cccs2)CC1" [label=""]
	"29 | O=C=O" [color=lightyellow shape=box style=filled]
	14 -> "29 | O=C=O" [label=""]
	"30 | O=CCSc1cccs1" [color=lightyellow shape=box style=filled]
	15 -> "30 | O=CCSc1cccs1" [label=""]
	"31 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	15 -> "31 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"32 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	16 -> "32 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"33 | CCS(=O)c1cccs1" [color=lightyellow shape=box style=filled]
	16 -> "33 | CCS(=O)c1cccs1" [label=""]
	"34 | CC(C)(C)OC(=O)NCCCCCCN(CCSc1cccs1)CCC(=O)O" [color=lightgrey shape=box style=filled]
	17 -> "34 | CC(C)(C)OC(=O)NCCCCCCN(CCSc1cccs1)CCC(=O)O" [label=""]
	"35 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	18 -> "35 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"36 | OCC[S](Cl)c1cccs1" [color=lightgrey shape=box style=filled]
	18 -> "36 | OCC[S](Cl)c1cccs1" [label=""]
	"37 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	19 -> "37 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"38 | OCCSc1cccs1" [color=lightyellow shape=box style=filled]
	19 -> "38 | OCCSc1cccs1" [label=""]
	"39 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [color=lightgrey shape=box style=filled]
	20 -> "39 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [label=""]
	"40 | NCCCBr" [color=lightyellow shape=box style=filled]
	20 -> "40 | NCCCBr" [label=""]
	"41 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	21 -> "41 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"42 | OCCSc1cccs1" [color=lightyellow shape=box style=filled]
	21 -> "42 | OCCSc1cccs1" [label=""]
	"43 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	22 -> "43 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"44 | ClCCSc1cccs1" [color=lightyellow shape=box style=filled]
	22 -> "44 | ClCCSc1cccs1" [label=""]
	"45 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	23 -> "45 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"46 | BrCCSc1cccs1" [color=lightyellow shape=box style=filled]
	23 -> "46 | BrCCSc1cccs1" [label=""]
	"47 | NCCCC1CCN(CCSc2cccs2)CC1" [color=lightgrey shape=box style=filled]
	24 -> "47 | NCCCC1CCN(CCSc2cccs2)CC1" [label=""]
	"48 | O=C=O" [color=lightyellow shape=box style=filled]
	24 -> "48 | O=C=O" [label=""]
	"49 | O=CCSc1cccs1" [color=lightyellow shape=box style=filled]
	25 -> "49 | O=CCSc1cccs1" [label=""]
	"50 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	25 -> "50 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"51 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	26 -> "51 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"52 | CCS(=O)c1cccs1" [color=lightyellow shape=box style=filled]
	26 -> "52 | CCS(=O)c1cccs1" [label=""]
	"53 | CC(C)(C)OC(=O)NCCCCCCN(CCSc1cccs1)CCC(=O)O" [color=lightgrey shape=box style=filled]
	27 -> "53 | CC(C)(C)OC(=O)NCCCCCCN(CCSc1cccs1)CCC(=O)O" [label=""]
	"54 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	28 -> "54 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"55 | OCC[S](Cl)c1cccs1" [color=lightgrey shape=box style=filled]
	28 -> "55 | OCC[S](Cl)c1cccs1" [label=""]
	"56 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	29 -> "56 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"57 | OCCSc1cccs1" [color=lightyellow shape=box style=filled]
	29 -> "57 | OCCSc1cccs1" [label=""]
	"58 | NC(=O)CCBr" [color=lightyellow shape=box style=filled]
	30 -> "58 | NC(=O)CCBr" [label=""]
	"59 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [color=lightgrey shape=box style=filled]
	30 -> "59 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [label=""]
	"60 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	31 -> "60 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"61 | ClCCSc1cccs1" [color=lightyellow shape=box style=filled]
	31 -> "61 | ClCCSc1cccs1" [label=""]
	"62 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	32 -> "62 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"63 | OCCSc1cccs1" [color=lightyellow shape=box style=filled]
	32 -> "63 | OCCSc1cccs1" [label=""]
	"64 | NC(=O)CCC1CCN(CCSc2cccs2)CC1" [color=lightgrey shape=box style=filled]
	33 -> "64 | NC(=O)CCC1CCN(CCSc2cccs2)CC1" [label=""]
	"65 | O=C=O" [color=lightyellow shape=box style=filled]
	33 -> "65 | O=C=O" [label=""]
	"66 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	34 -> "66 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"67 | BrCCSc1cccs1" [color=lightyellow shape=box style=filled]
	34 -> "67 | BrCCSc1cccs1" [label=""]
	"68 | NC(=O)CC[Mg+]" [color=lightgrey shape=box style=filled]
	35 -> "68 | NC(=O)CC[Mg+]" [label=""]
	"69 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [color=lightgrey shape=box style=filled]
	35 -> "69 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [label=""]
	"70 | NC(=O)CCCl" [color=lightyellow shape=box style=filled]
	36 -> "70 | NC(=O)CCCl" [label=""]
	"71 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [color=lightgrey shape=box style=filled]
	36 -> "71 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [label=""]
	"72 | NC(=O)CCO" [color=lightyellow shape=box style=filled]
	37 -> "72 | NC(=O)CCO" [label=""]
	"73 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [color=lightgrey shape=box style=filled]
	37 -> "73 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [label=""]
	"74 | NC(=O)CCI" [color=lightyellow shape=box style=filled]
	38 -> "74 | NC(=O)CCI" [label=""]
	"75 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [color=lightgrey shape=box style=filled]
	38 -> "75 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [label=""]
	"76 | O=CCSc1cccs1" [color=lightyellow shape=box style=filled]
	39 -> "76 | O=CCSc1cccs1" [label=""]
	"77 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	39 -> "77 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"78 | COc1ccc2nccc(Cl)c2c1" [color=lightyellow shape=box style=filled]
	40 -> "78 | COc1ccc2nccc(Cl)c2c1" [label=""]
	"79 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	40 -> "79 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"80 | COc1ccc2nccc(Br)c2c1" [color=lightyellow shape=box style=filled]
	41 -> "80 | COc1ccc2nccc(Br)c2c1" [label=""]
	"81 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	41 -> "81 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"82 | COc1ccc2ncccc2c1" [color=lightyellow shape=box style=filled]
	42 -> "82 | COc1ccc2ncccc2c1" [label=""]
	"83 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	42 -> "83 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"84 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [color=lightgrey shape=box style=filled]
	43 -> "84 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [label=""]
	"85 | O=C=O" [color=lightyellow shape=box style=filled]
	43 -> "85 | O=C=O" [label=""]
	"86 | COc1ccc2c(ccc[n+]2Br)c1" [color=lightgrey shape=box style=filled]
	44 -> "86 | COc1ccc2c(ccc[n+]2Br)c1" [label=""]
	"87 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	44 -> "87 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"88 | COc1ccc2ncccc2c1" [color=lightyellow shape=box style=filled]
	45 -> "88 | COc1ccc2ncccc2c1" [label=""]
	"89 | O=C1CCC(=O)N1Br" [color=lightyellow shape=box style=filled]
	45 -> "89 | O=C1CCC(=O)N1Br" [label=""]
	"90 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	45 -> "90 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"91 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	46 -> "91 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"92 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" [color=lightgrey shape=box style=filled]
	46 -> "92 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" [label=""]
	"93 | CCC(N)c1ccnc2ccc(OC)cc12" [color=lightgrey shape=box style=filled]
	47 -> "93 | CCC(N)c1ccnc2ccc(OC)cc12" [label=""]
	"94 | O=C(O)[C@H]1CNCCC1=O" [color=lightgrey shape=box style=filled]
	47 -> "94 | O=C(O)[C@H]1CNCCC1=O" [label=""]
	"95 | CCC(NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12" [color=lightgrey shape=box style=filled]
	48 -> "95 | CCC(NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12" [label=""]
	"96 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	48 -> "96 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"97 | COc1ccc2nccc(Cl)c2c1" [color=lightyellow shape=box style=filled]
	49 -> "97 | COc1ccc2nccc(Cl)c2c1" [label=""]
	"98 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	49 -> "98 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"99 | COc1ccc2nccc(Br)c2c1" [color=lightyellow shape=box style=filled]
	50 -> "99 | COc1ccc2nccc(Br)c2c1" [label=""]
	"100 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	50 -> "100 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"101 | COc1ccc2ncccc2c1" [color=lightyellow shape=box style=filled]
	51 -> "101 | COc1ccc2ncccc2c1" [label=""]
	"102 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	51 -> "102 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"103 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [color=lightgrey shape=box style=filled]
	52 -> "103 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [label=""]
	"104 | O=C=O" [color=lightyellow shape=box style=filled]
	52 -> "104 | O=C=O" [label=""]
	"105 | COc1ccc2c(ccc[n+]2Br)c1" [color=lightgrey shape=box style=filled]
	53 -> "105 | COc1ccc2c(ccc[n+]2Br)c1" [label=""]
	"106 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	53 -> "106 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"107 | COc1ccc2ncccc2c1" [color=lightyellow shape=box style=filled]
	54 -> "107 | COc1ccc2ncccc2c1" [label=""]
	"108 | O=C1CCC(=O)N1Br" [color=lightyellow shape=box style=filled]
	54 -> "108 | O=C1CCC(=O)N1Br" [label=""]
	"109 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	54 -> "109 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"110 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	55 -> "110 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"111 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" [color=lightgrey shape=box style=filled]
	55 -> "111 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" [label=""]
	"112 | CCC(N)c1ccnc2ccc(OC)cc12" [color=lightgrey shape=box style=filled]
	56 -> "112 | CCC(N)c1ccnc2ccc(OC)cc12" [label=""]
	"113 | O=C(O)[C@H]1CNCCC1=O" [color=lightgrey shape=box style=filled]
	56 -> "113 | O=C(O)[C@H]1CNCCC1=O" [label=""]
	"114 | CCC(NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12" [color=lightgrey shape=box style=filled]
	57 -> "114 | CCC(NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12" [label=""]
	"115 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	57 -> "115 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"116 | COc1ccc2nccc(Cl)c2c1" [color=lightyellow shape=box style=filled]
	58 -> "116 | COc1ccc2nccc(Cl)c2c1" [label=""]
	"117 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	58 -> "117 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"118 | COc1ccc2nccc(Br)c2c1" [color=lightyellow shape=box style=filled]
	59 -> "118 | COc1ccc2nccc(Br)c2c1" [label=""]
	"119 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	59 -> "119 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"120 | COc1ccc2ncccc2c1" [color=lightyellow shape=box style=filled]
	60 -> "120 | COc1ccc2ncccc2c1" [label=""]
	"121 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	60 -> "121 | NC(=O)CC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"122 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [color=lightgrey shape=box style=filled]
	61 -> "122 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [label=""]
	"123 | O=C=O" [color=lightyellow shape=box style=filled]
	61 -> "123 | O=C=O" [label=""]
	"124 | COc1ccc2c(ccc[n+]2Br)c1" [color=lightgrey shape=box style=filled]
	62 -> "124 | COc1ccc2c(ccc[n+]2Br)c1" [label=""]
	"125 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	62 -> "125 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"126 | COc1ccc2ncccc2c1" [color=lightyellow shape=box style=filled]
	63 -> "126 | COc1ccc2ncccc2c1" [label=""]
	"127 | O=C1CCC(=O)N1Br" [color=lightyellow shape=box style=filled]
	63 -> "127 | O=C1CCC(=O)N1Br" [label=""]
	"128 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	63 -> "128 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"129 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	64 -> "129 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"130 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" [color=lightgrey shape=box style=filled]
	64 -> "130 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" [label=""]
	"131 | CCC(N)c1ccnc2ccc(OC)cc12" [color=lightgrey shape=box style=filled]
	65 -> "131 | CCC(N)c1ccnc2ccc(OC)cc12" [label=""]
	"132 | O=C(O)[C@H]1CNCCC1=O" [color=lightgrey shape=box style=filled]
	65 -> "132 | O=C(O)[C@H]1CNCCC1=O" [label=""]
	"133 | CCC(NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12" [color=lightgrey shape=box style=filled]
	66 -> "133 | CCC(NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12" [label=""]
	"134 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	66 -> "134 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"135 | COc1ccc2nccc(Cl)c2c1" [color=lightyellow shape=box style=filled]
	67 -> "135 | COc1ccc2nccc(Cl)c2c1" [label=""]
	"136 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	67 -> "136 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"137 | COc1ccc2nccc(Br)c2c1" [color=lightyellow shape=box style=filled]
	68 -> "137 | COc1ccc2nccc(Br)c2c1" [label=""]
	"138 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	68 -> "138 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"139 | COc1ccc2nccc(C(CCC3CCNCC3)NC(=O)OC(C)(C)C)c2c1" [color=lightgrey shape=box style=filled]
	69 -> "139 | COc1ccc2nccc(C(CCC3CCNCC3)NC(=O)OC(C)(C)C)c2c1" [label=""]
	"140 | O=C=O" [color=lightyellow shape=box style=filled]
	69 -> "140 | O=C=O" [label=""]
	"141 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	70 -> "141 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"142 | COc1ccc2nccc(C(CCBr)NC(=O)OC(C)(C)C)c2c1" [color=lightgrey shape=box style=filled]
	70 -> "142 | COc1ccc2nccc(C(CCBr)NC(=O)OC(C)(C)C)c2c1" [label=""]
	"143 | COc1ccc2nccc(C(=O)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" [color=lightgrey shape=box style=filled]
	71 -> "143 | COc1ccc2nccc(C(=O)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2c1" [label=""]
	"144 | CC(C)(C)OC(N)=O" [color=lightyellow shape=box style=filled]
	71 -> "144 | CC(C)(C)OC(N)=O" [label=""]
	"145 | COc1ccc2nccc(C(CCC(=O)CCNCCC(=O)O)NC(=O)OC(C)(C)C)c2c1" [color=lightgrey shape=box style=filled]
	72 -> "145 | COc1ccc2nccc(C(CCC(=O)CCNCCC(=O)O)NC(=O)OC(C)(C)C)c2c1" [label=""]
	"146 | CCC(NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12" [color=lightgrey shape=box style=filled]
	73 -> "146 | CCC(NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12" [label=""]
	"147 | O=C(O)[C@H]1CNCCC1=O" [color=lightgrey shape=box style=filled]
	73 -> "147 | O=C(O)[C@H]1CNCCC1=O" [label=""]
	"148 | COc1ccc2nccc(C(CCCCC=NCCC(=O)O)NC(=O)OC(C)(C)C)c2c1" [color=lightgrey shape=box style=filled]
	74 -> "148 | COc1ccc2nccc(C(CCCCC=NCCC(=O)O)NC(=O)OC(C)(C)C)c2c1" [label=""]
	"149 | COc1ccc2c(c1)c(C(CCCCCNCCC(=O)O)NC(=O)OC(C)(C)C)cc[n+]2Br" [color=lightgrey shape=box style=filled]
	75 -> "149 | COc1ccc2c(c1)c(C(CCCCCNCCC(=O)O)NC(=O)OC(C)(C)C)cc[n+]2Br" [label=""]
	"150 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	76 -> "150 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"151 | COc1ccc2nccc(O)c2c1" [color=lightyellow shape=box style=filled]
	76 -> "151 | COc1ccc2nccc(O)c2c1" [label=""]
	"152 | COc1ccc2nccc(Cl)c2c1" [color=lightyellow shape=box style=filled]
	77 -> "152 | COc1ccc2nccc(Cl)c2c1" [label=""]
	"153 | NCCCC1CCN(CCSc2cccs2)CC1" [color=lightgrey shape=box style=filled]
	77 -> "153 | NCCCC1CCN(CCSc2cccs2)CC1" [label=""]
	"154 | COc1ccc2nccc(Br)c2c1" [color=lightyellow shape=box style=filled]
	78 -> "154 | COc1ccc2nccc(Br)c2c1" [label=""]
	"155 | NCCCC1CCN(CCSc2cccs2)CC1" [color=lightgrey shape=box style=filled]
	78 -> "155 | NCCCC1CCN(CCSc2cccs2)CC1" [label=""]
	"156 | COc1ccc2ncccc2c1" [color=lightyellow shape=box style=filled]
	79 -> "156 | COc1ccc2ncccc2c1" [label=""]
	"157 | NC(=O)CCC1CCN(CCSc2cccs2)CC1" [color=lightgrey shape=box style=filled]
	79 -> "157 | NC(=O)CCC1CCN(CCSc2cccs2)CC1" [label=""]
	"158 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [color=lightgrey shape=box style=filled]
	80 -> "158 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [label=""]
	"159 | ClCCSc1cccs1" [color=lightyellow shape=box style=filled]
	80 -> "159 | ClCCSc1cccs1" [label=""]
	"160 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [color=lightgrey shape=box style=filled]
	81 -> "160 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [label=""]
	"161 | BrCCSc1cccs1" [color=lightyellow shape=box style=filled]
	81 -> "161 | BrCCSc1cccs1" [label=""]
	"162 | NCCCC1CCN(CCSc2cccs2)CC1" [color=lightgrey shape=box style=filled]
	82 -> "162 | NCCCC1CCN(CCSc2cccs2)CC1" [label=""]
	"163 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" [color=lightgrey shape=box style=filled]
	82 -> "163 | COc1ccc2c(c1)c(Cl)cc[n+]2Br" [label=""]
	"164 | COc1ccc2ncccc2c1" [color=lightyellow shape=box style=filled]
	83 -> "164 | COc1ccc2ncccc2c1" [label=""]
	"165 | O=C1CCC(=O)N1Br" [color=lightyellow shape=box style=filled]
	83 -> "165 | O=C1CCC(=O)N1Br" [label=""]
	"166 | NCCCC1CCN(CCSc2cccs2)CC1" [color=lightgrey shape=box style=filled]
	83 -> "166 | NCCCC1CCN(CCSc2cccs2)CC1" [label=""]
	"167 | COc1ccc2c(ccc[n+]2Br)c1" [color=lightgrey shape=box style=filled]
	84 -> "167 | COc1ccc2c(ccc[n+]2Br)c1" [label=""]
	"168 | NCCCC1CCN(CCSc2cccs2)CC1" [color=lightgrey shape=box style=filled]
	84 -> "168 | NCCCC1CCN(CCSc2cccs2)CC1" [label=""]
	"169 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [color=lightgrey shape=box style=filled]
	85 -> "169 | COc1ccc2nccc(C(N)CCC3CCNCC3)c2c1" [label=""]
	"170 | OCCSc1cccs1" [color=lightyellow shape=box style=filled]
	85 -> "170 | OCCSc1cccs1" [label=""]
	"171 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [color=lightgrey shape=box style=filled]
	86 -> "171 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" [label=""]
	"172 | NCCCBr" [color=lightyellow shape=box style=filled]
	86 -> "172 | NCCCBr" [label=""]
	"173 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	87 -> "173 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"174 | OCCSc1cccs1" [color=lightyellow shape=box style=filled]
	87 -> "174 | OCCSc1cccs1" [label=""]
	"175 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	88 -> "175 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"176 | ClCCSc1cccs1" [color=lightyellow shape=box style=filled]
	88 -> "176 | ClCCSc1cccs1" [label=""]
	"177 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	89 -> "177 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"178 | BrCCSc1cccs1" [color=lightyellow shape=box style=filled]
	89 -> "178 | BrCCSc1cccs1" [label=""]
	"179 | NCCCC1CCN(CCSc2cccs2)CC1" [color=lightgrey shape=box style=filled]
	90 -> "179 | NCCCC1CCN(CCSc2cccs2)CC1" [label=""]
	"180 | O=C=O" [color=lightyellow shape=box style=filled]
	90 -> "180 | O=C=O" [label=""]
	"181 | O=CCSc1cccs1" [color=lightyellow shape=box style=filled]
	91 -> "181 | O=CCSc1cccs1" [label=""]
	"182 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	91 -> "182 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"183 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	92 -> "183 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"184 | CCS(=O)c1cccs1" [color=lightyellow shape=box style=filled]
	92 -> "184 | CCS(=O)c1cccs1" [label=""]
	"185 | CC(C)(C)OC(=O)NCCCCCCN(CCSc1cccs1)CCC(=O)O" [color=lightgrey shape=box style=filled]
	93 -> "185 | CC(C)(C)OC(=O)NCCCCCCN(CCSc1cccs1)CCC(=O)O" [label=""]
	"186 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	94 -> "186 | NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"187 | OCC[S](Cl)c1cccs1" [color=lightgrey shape=box style=filled]
	94 -> "187 | OCC[S](Cl)c1cccs1" [label=""]
	"188 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [color=lightgrey shape=box style=filled]
	95 -> "188 | CC(C)(C)OC(=O)NCCC[C@@H]1CCNC[C@@H]1C(=O)O" [label=""]
	"189 | OCCSc1cccs1" [color=lightyellow shape=box style=filled]
	95 -> "189 | OCCSc1cccs1" [label=""]
	"190 | COc1ccc2nccc(Cl)c2c1" [color=lightyellow shape=box style=filled]
	96 -> "190 | COc1ccc2nccc(Cl)c2c1" [label=""]
	"191 | O=C1CCC(=O)N1Br" [color=lightyellow shape=box style=filled]
	96 -> "191 | O=C1CCC(=O)N1Br" [label=""]
	"192 | COc1ccc2c(ccc[n+]2Br)c1" [color=lightgrey shape=box style=filled]
	97 -> "192 | COc1ccc2c(ccc[n+]2Br)c1" [label=""]
	"193 | O=C1CCC(=O)N1Cl" [color=lightyellow shape=box style=filled]
	97 -> "193 | O=C1CCC(=O)N1Cl" [label=""]
	98 [color=lightblue shape=rarrow style=filled]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" -> 98 [label=0.000]
	99 [color=lightblue shape=rarrow style=filled]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" -> 99 [label=0.000]
	100 [color=lightblue shape=rarrow style=filled]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" -> 100 [label=0.000]
	101 [color=lightblue shape=rarrow style=filled]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" -> 101 [label=0.000]
	102 [color=lightblue shape=rarrow style=filled]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" -> 102 [label=0.000]
	103 [color=aquamarine shape=rarrow style=filled]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" -> 103 [label=0.000]
	104 [color=aquamarine shape=rarrow style=filled]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" -> 104 [label=0.000]
	105 [color=lightblue shape=rarrow style=filled]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" -> 105 [label=0.000]
	106 [color=aquamarine shape=rarrow style=filled]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" -> 106 [label=0.000]
	107 [color=aquamarine shape=rarrow style=filled]
	"20 | O=C(O)[C@@H]1CCCN(CCSc2cccs2)C1" -> 107 [label=0.000]
	"194 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	98 -> "194 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"195 | OCCSc1cccs1" [color=lightyellow shape=box style=filled]
	98 -> "195 | OCCSc1cccs1" [label=""]
	"196 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	99 -> "196 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"197 | ClCCSc1cccs1" [color=lightyellow shape=box style=filled]
	99 -> "197 | ClCCSc1cccs1" [label=""]
	"198 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	100 -> "198 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"199 | BrCCSc1cccs1" [color=lightyellow shape=box style=filled]
	100 -> "199 | BrCCSc1cccs1" [label=""]
	"200 | O=CCSc1cccs1" [color=lightyellow shape=box style=filled]
	101 -> "200 | O=CCSc1cccs1" [label=""]
	"201 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	101 -> "201 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"202 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	102 -> "202 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"203 | CCS(=O)c1cccs1" [color=lightyellow shape=box style=filled]
	102 -> "203 | CCS(=O)c1cccs1" [label=""]
	"204 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	103 -> "204 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"205 | OCC[S](Cl)c1cccs1" [color=lightgrey shape=box style=filled]
	103 -> "205 | OCC[S](Cl)c1cccs1" [label=""]
	"206 | c1csc(SCCN2CCCCC2)c1" [color=lightgrey shape=box style=filled]
	104 -> "206 | c1csc(SCCN2CCCCC2)c1" [label=""]
	"207 | O=C=O" [color=lightyellow shape=box style=filled]
	104 -> "207 | O=C=O" [label=""]
	"208 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	105 -> "208 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"209 | O=C(O)CSc1cccs1" [color=lightyellow shape=box style=filled]
	105 -> "209 | O=C(O)CSc1cccs1" [label=""]
	"210 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	106 -> "210 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"211 | O=S(CCO)c1cccs1" [color=lightgrey shape=box style=filled]
	106 -> "211 | O=S(CCO)c1cccs1" [label=""]
	"212 | O=C(O)[C@@H]1CCCNC1" [color=lightyellow shape=box style=filled]
	107 -> "212 | O=C(O)[C@@H]1CCCNC1" [label=""]
	"213 | ClCC[S](Cl)c1cccs1" [color=lightgrey shape=box style=filled]
	107 -> "213 | ClCC[S](Cl)c1cccs1" [label=""]
}
