0 B10R0.96 CC(=O)OCC(=CC(=O)O)C CNP0172632.0 [0,0,0,0,0,0|2,0,1]=3 1 B10R0.96 CC(=O)OCC(C)OC(=O)C CNP0403199.0 [0,0,0,0,0,0|0,0,0]=0 2 B10R0.96 C[C@@H](CCC(=O)O)CC(=O)O CNP0259340.1 [0,0,0,0,0,0|4,0,0]=4 3 B10R0.96 C[C@H](CCC(=O)O)CC(=O)O CNP0259340.2 [0,0,0,0,0,0|4,0,0]=4 4 B10R0.96 C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-] CNP0562163.1 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.4 CCCC[C@H](C)OC(=O)C CNP0107912.1 [1,0,0,0,0,0|1,0,1]=3 6 B9R0.48 CCCC(C)CCC(=O)C CNP0484866.0 [1,0,0,0,0,0|2,0,1]=4 7 B9R0.55 CC(=O)CCCCC(=O)O CNP0590711.0 [1,0,0,0,0,0|3,0,0]=4 8 B9R0.55 CC(=O)CCCNC(=O)C CNP0404524.0 [1,0,0,0,0,0|2,0,0]=3 9 B9R0.55 CC(=O)NCCCC(=O)O CNP0201600.0 [1,0,0,0,0,0|3,0,0]=4 10 B9R0.55 CC(=O)NCCNC(=O)C CNP0287260.0 [1,0,0,0,0,0|2,0,0]=3 11 B9R0.55 CC(=O)OCCC[N+](=O)[O-] CNP0400993.0 [1,0,0,0,0,0|3,0,0]=4 12 B11R0.93 COC(=O)C[C@@H](O)COC(=O)C CNP0042929.1 [0,1,0,0,0,0|2,0,0]=3 13 B11R0.93 COC(=O)C[C@H](O)COC(=O)C CNP0042929.2 [0,1,0,0,0,0|2,0,0]=3 14 B11R0.143 CC(=O)OCC(CO)OC(=O)C CNP0397084.0 [0,1,0,0,0,0|0,0,0]=1 15 B11R0.143 CO[C@@H](CCC(=O)C)CC(=O)O CNP0538961.1 [0,1,0,0,0,0|3,0,0]=4 16 B11R0.149 CC(=O)OC(C)C(C)OC(=O)C CNP0471737.0 [0,1,0,0,0,0|0,0,0]=1 17 B11R0.232 CC(=O)OCC(C)(C)OC(=O)C CNP0198472.0 [0,1,0,0,0,0|0,0,0]=1 18 B11R1.20 CC(=O)NC1CCC(=O)CC1 CNP0508651.0 [0,0,0,1,0,0|2,0,0]=3 19 B11R1.20 CC(=O)OC1CCC(CC1)O CNP0585597.0 [0,0,0,1,0,0|1,0,2]=4 20 B11R1.75 CC(=O)OC[C@@H]1C=CC(=O)O1 CNP0406900.1 [0,0,0,1,0,0|0,0,2]=3 21 B11R1.75 C[S+]([O-])CC[C@H]1CCC(=O)O1 CNP0581959.1 [0,0,0,1,0,0|2,0,1]=4 22 B11R1.75 O=C(O)CC[C@@H]1CCC(=O)N1 CNP0399000.1 [0,0,0,1,0,0|3,0,0]=4 23 B11R1.75 O=C(O)CC[C@H]1CCC(=O)N1 CNP0399000.2 [0,0,0,1,0,0|3,0,0]=4 24 B11R1.1039 O=C(O)CC1(COC(=O)C1)O CNP0287410.0 [0,0,0,1,0,0|3,0,0]=4 25 B11R1.1039 O=C(O)C[C@]1(COC(=O)C1)O CNP0287410.1 [0,0,0,1,0,0|3,0,0]=4 26 B9R0.7 CC(=O)CCC(C)C(=O)O CNP0035936.0 [0,0,0,0,1,0|2,0,0]=3 27 B9R0.7 CC(=O)CC[C@H](N)C(=O)O CNP0029013.1 [0,0,0,0,1,0|3,0,0]=4 28 B9R0.7 CC(=O)NC[C@H](N)C(=O)O CNP0222847.1 [0,0,0,0,1,0|3,0,0]=4 29 B9R0.7 CC(=O)OCC(C)C(=O)O CNP0355270.0 [0,0,0,0,1,0|1,0,0]=2 30 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CNP0343242.1 [0,0,0,0,1,0|2,0,0]=3 31 B9R0.7 CC(=O)SC[C@H](N)C(=O)O CNP0549128.1 [0,0,0,0,1,0|2,1,0]=4 32 B9R0.7 CC(=O)[C@@H](C)CCC(=O)O CNP0449435.1 [0,0,0,0,1,0|2,0,0]=3 33 B9R0.7 CC(=O)[C@H](C)CCC(=O)O CNP0449435.2 [0,0,0,0,1,0|2,0,0]=3 34 B9R0.7 CC(CCC(=O)O)C(=O)O CNP0184293.0 [0,0,0,0,1,0|3,0,0]=4 35 B9R0.7 CC(CNC(=O)N)C(=O)O CNP0374758.0 [0,0,0,0,1,0|3,0,0]=4 36 B9R0.7 NC(=O)OC[C@@H](N)C(=O)O CNP0393327.1 [0,0,0,0,1,0|3,0,0]=4 37 B9R0.53 CC(=O)C=C(C)OC(=O)C CNP0367502.0 [0,0,0,0,1,0|0,0,2]=3 38 B9R0.53 CC(=O)C[C@@H](C)CC(C)C CNP0357030.1 [0,0,0,0,1,0|2,0,1]=4 39 B9R0.53 CC(=O)C[C@@H](C)OC(=O)C CNP0303654.1 [0,0,0,0,1,0|0,0,0]=1 40 B9R0.53 CC(=O)OC(C)OC(=O)C CNP0079847.0 [0,0,0,0,1,0|0,0,0]=1 41 B9R0.53 CC(=O)O[C@H](C)CC(=O)O CNP0305826.1 [0,0,0,0,1,0|1,0,0]=2 42 B9R0.53 CC(=O)O[C@H](C)CC(C)C CNP0489311.1 [0,0,0,0,1,0|1,0,1]=3 43 B9R0.53 CC(=O)SC(C)SC(=O)C CNP0002805.0 [0,0,0,0,1,0|0,2,0]=3 44 B9R0.53 CC(CC(=O)O)CC(=O)O CNP0316583.0 [0,0,0,0,1,0|3,0,0]=4 45 B9R0.53 C[C@@H](CC(=O)O)O[N+](=O)[O-] CNP0602674.2 [0,0,0,0,1,0|3,0,0]=4 46 B9R0.53 C[C@H](CC(=O)O)O[N+](=O)[O-] CNP0602674.1 [0,0,0,0,1,0|3,0,0]=4 47 B11R0.6 CC(=O)OC(=CCC=C(C)C)C CNP0434676.0 [0,0,0,0,0,1|2,0,1]=4 48 B11R0.6 CC(=O)OC(C)CCCC(C)C CNP0003322.0 [0,0,0,0,0,1|2,0,1]=4 49 B11R0.6 CC(=O)OCCC(=CC(=O)N)C CNP0112349.0 [0,0,0,0,0,1|2,0,1]=4 50 B11R0.6 CC(=O)OCCC(=CC(=O)O)C CNP0373658.0 [0,0,0,0,0,1|2,0,1]=4 51 B11R0.6 CC(=O)OCC[C@H](C)OC(=O)C CNP0076814.1 [0,0,0,0,0,1|0,0,0]=1 52 B11R0.6 CC(=O)O[C@@H](C)CCC=C(C)C CNP0306070.1 [0,0,0,0,0,1|2,0,0]=3 53 B11R0.6 CC(=O)O[C@H](C)CCC=C(C)C CNP0306070.2 [0,0,0,0,0,1|2,0,0]=3 54 B11R0.85 CC(=O)OCC(=O)COC(=O)C CNP0247381.0 [0,0,0,0,0,1|1,0,1]=3 55 B8R0.5 CCCC(C)CC(=O)C CNP0612236.0 [2,0,0,0,0,0|1,0,1]=4 56 B8R0.5 CCC[C@H](C)OC(=O)C CNP0140745.1 [2,0,0,0,0,0|0,0,1]=3 57 B8R0.5 COCC(C)OC(=O)C CNP0077230.0 [2,0,0,0,0,0|0,0,0]=2 58 B8R0.7 C=CCCCOC(=O)C CNP0186159.0 [2,0,0,0,0,0|1,0,1]=4 59 B8R0.7 CC(=O)NCCCC=O CNP0083670.0 [2,0,0,0,0,0|2,0,0]=4 60 B8R0.7 CC=CCCCC(=O)C CNP0074972.0 [2,0,0,0,0,0|2,0,0]=4 61 B8R0.7 CCCCCOC(=O)C CNP0227990.0 [2,0,0,0,0,0|1,0,1]=4 62 B8R0.7 COCCCOC(=O)C CNP0076800.0 [2,0,0,0,0,0|2,0,0]=4 63 B8R0.7 CSCCCOC(=O)C CNP0179840.0 [2,0,0,0,0,0|2,0,0]=4 64 B8R0.9 C=CC(C)CCC(=O)C CNP0480823.0 [2,0,0,0,0,0|1,0,1]=4 65 B8R0.9 CC=C(C)CCC(=O)C CNP0152365.0 [2,0,0,0,0,0|1,0,1]=4 66 B8R0.9 CC=C(C)COC(=O)C CNP0535362.0 [2,0,0,0,0,0|0,0,1]=3 67 B8R0.9 CCC(C)CCC(=O)C CNP0351126.0 [2,0,0,0,0,0|1,0,1]=4 68 B8R0.9 CC[C@@H](C)COC(=O)C CNP0147650.2 [2,0,0,0,0,0|0,0,1]=3 69 B8R0.9 CC[C@H](C)COC(=O)C CNP0147650.1 [2,0,0,0,0,0|0,0,1]=3 70 B10R0.6 CCCCC[C@H](C)OC(=O)C CNP0202341.1 [1,1,0,0,0,0|1,0,1]=4 71 B10R0.32 CCOC(=O)[C@H](C)OC(=O)C CNP0114784.1 [1,1,0,0,0,0|0,0,2]=4 72 B10R0.55 C=CC(=O)CCCOC(=O)C CNP0357217.0 [1,1,0,0,0,0|1,0,1]=4 73 B10R0.55 CC(=O)OCCCC(=O)CO CNP0357573.0 [1,1,0,0,0,0|1,0,0]=3 74 B10R0.55 COC(=O)CCCCC(=O)C CNP0524250.0 [1,1,0,0,0,0|2,0,0]=4 75 B10R0.98 CC(=O)OCC[C@H](N)C(=O)O CNP0415355.1 [1,1,0,0,0,0|2,0,0]=4 76 B10R0.82 CC(=O)C(O)CC=C(C)C=O CNP0293417.0 [0,1,0,0,1,0|2,0,0]=4 77 B10R0.84 CC(=O)SC[C@@H](CS)C(=O)O CNP0123477.1 [0,1,0,0,1,0|1,1,0]=4 78 B10R0.84 CC=C(COC(=O)C)C(=O)O CNP0278363.0 [0,1,0,0,1,0|1,0,1]=4 79 B10R0.84 CNC(CCC(=O)C)C(=O)O CNP0217450.0 [0,1,0,0,1,0|2,0,0]=4 80 B10R0.31 CC(=O)O[C@@H](C)C[N+](C)(C)C CNP0504728.1 [0,1,0,0,1,0|2,0,0]=4 81 B10R0.31 CC(=O)O[C@H](C)C[N+](C)(C)C CNP0504728.2 [0,1,0,0,1,0|2,0,0]=4 82 B12R0.241 COC(=O)CCCC(C)OC(=O)C CNP0056250.0 [0,1,0,0,0,1|1,0,0]=3 83 B12R0.258 CC(=O)OC(C)C(=O)CCC(=O)O CNP0266089.0 [0,1,0,0,0,1|2,0,0]=4 84 B12R0.258 CC(=O)O[C@@H](C)[C@@H](O)CCC(=O)O CNP0590529.1 [0,1,0,0,0,1|2,0,0]=4 85 B12R0.52 COC[C@H](COC(=O)C)OC(=O)C CNP0330833.1 [0,2,0,0,0,0|0,0,0]=2 86 B12R0.138 C=C(C)C(CC=C(C)C)OC(=O)C CNP0266782.0 [0,2,0,0,0,0|2,0,0]=4 87 B10R1.16 CCCC[C@@H]1CCC(=O)O1 CNP0194903.2 [1,0,0,1,0,0|1,0,1]=4 88 B10R1.16 CCCC[C@H]1CCC(=O)O1 CNP0194903.1 [1,0,0,1,0,0|1,0,1]=4 89 B10R1.18 CC(=O)OC1CCCCC1 CNP0044081.0 [1,0,0,1,0,0|1,0,1]=4 90 B10R1.54 CC(=O)O[C@H]1CNC(=O)C1 CNP0109144.1 [1,0,0,1,0,0|1,0,0]=3 91 B10R1.54 O=C(O)C[C@H]1COC(=O)C1 CNP0303223.1 [1,0,0,1,0,0|2,0,0]=4 92 B10R1.66 CC(=O)OC[C@@H]1CCCO1 CNP0114315.1 [1,0,0,1,0,0|0,0,1]=3 93 B10R1.66 CC(=O)OC[C@H]1CCCO1 CNP0114315.2 [1,0,0,1,0,0|0,0,1]=3 94 B10R1.107 CC(=O)N[C@@H]1C(=O)O[C@@H]1C CNP0213056.1 [1,0,0,1,0,0|1,0,0]=3 95 B10R1.107 CC(=O)N[C@H]1C(=O)O[C@H]1C CNP0213056.2 [1,0,0,1,0,0|1,0,0]=3 96 B10R1.13 C=C(C)C1CCC(=O)CC1 CNP0563054.0 [0,0,0,1,1,0|2,0,0]=4 97 B10R1.13 C=C1CCC(CC1)C(=O)C CNP0061704.0 [0,0,0,1,1,0|2,0,0]=4 98 B10R1.13 CC(=O)N1CCC(=O)CC1 CNP0046291.0 [0,0,0,1,1,0|2,0,0]=4 99 B10R1.13 CC(=O)[C@@H]1CC=C(CC1)C CNP0292588.1 [0,0,0,1,1,0|2,0,0]=4 100 B10R1.13 CC(=O)[C@H]1CC=C(CC1)C CNP0292588.2 [0,0,0,1,1,0|2,0,0]=4 101 B10R1.58 CC(=O)N1C[C@@H](C(=N1)C)C CNP0447706.1 [0,0,0,1,1,0|2,0,0]=4 102 B10R1.58 CC(=O)N1C[C@H](C(=N1)C)C CNP0447706.2 [0,0,0,1,1,0|2,0,0]=4 103 B10R1.470 O=C1C[C@](CO1)(O)C(=O)O CNP0159921.1 [0,0,0,1,1,0|2,0,0]=4 104 B12R1.105 CC(=CCC[C@H]1CCC(=O)O1)C CNP0542275.1 [0,0,0,1,0,1|2,0,0]=4 105 B12R1.2734 CC(=O)/C=C/[C@@H]1[C@@H]([C@H]1C(=O)C)C CNP0161915.1 [0,0,0,1,0,1|2,0,0]=4 106 B12R1.2734 CC(=O)/C=C/[C@@H]1[C@H]([C@H]1C(=O)C)C CNP0161915.2 [0,0,0,1,0,1|2,0,0]=4 107 B12R1.127 C=C1COC(=O)C[C@@H]1OC(=O)C CNP0220473.1 [0,0,0,1,0,1|0,0,2]=4 108 B12R1.127 C=C1COC(=O)C[C@H]1OC(=O)C CNP0220473.2 [0,0,0,1,0,1|0,0,2]=4 109 B12R1.3799 CC(=O)OC[C@]1(C=CC(=O)O1)C CNP0313384.1 [0,0,0,1,0,1|2,0,0]=4 110 B12R1.104 N[C@@H](C[C@@H]1CCC(=O)O1)C(=O)O CNP0123551.1 [0,1,0,1,0,0|2,0,0]=4 111 B12R1.2224 COC(=O)C[C@]1(COC(=O)C1)O CNP0351887.1 [0,1,0,1,0,0|2,0,0]=4 112 B12R1.836 CS(=O)(=O)CC[C@H]1CCC(=O)O1 CNP0555708.1 [0,1,0,1,0,0|2,0,0]=4 113 B12R2.5342 C[C@@H]1OC(=O)[C@@H]2[C@H]1CC(=O)O2 CNP0529333.1 [0,0,0,2,0,0|2,0,0]=4 114 B8R0.8 C/C=C\C[C@@H](C)C(=O)C CNP0260955.1 [1,0,0,0,1,0|1,0,0]=3 115 B8R0.28 C=C(C)CCCC(=O)C CNP0188769.0 [1,0,0,0,1,0|2,0,0]=4 116 B8R0.28 C=C(C)CCOC(=O)C CNP0331473.0 [1,0,0,0,1,0|1,0,0]=3 117 B8R0.28 CC(=O)CCC=C(C)C CNP0330890.0 [1,0,0,0,1,0|2,0,0]=4 118 B8R0.28 CC(=O)CCCC(=O)C CNP0084433.0 [1,0,0,0,1,0|1,0,0]=3 119 B8R0.28 CC(=O)CCCC(=O)O CNP0456571.0 [1,0,0,0,1,0|2,0,0]=4 120 B8R0.28 CC(=O)CCOC(=O)C CNP0480131.0 [1,0,0,0,1,0|0,0,0]=2 121 B8R0.28 CC(=O)NCCC(=O)O CNP0454986.0 [1,0,0,0,1,0|2,0,0]=4 122 B8R0.28 CC(=O)OCC=C(C)C CNP0164397.0 [1,0,0,0,1,0|1,0,1]=4 123 B8R0.28 CC(=O)OCCC(C)C CNP0303079.0 [1,0,0,0,1,0|1,0,1]=4 124 B8R0.28 CC(=O)OCCC(C)S CNP0003245.0 [1,0,0,0,1,0|0,1,1]=4 125 B8R0.23 CC(=O)CC(N)C(=O)O CNP0533011.0 [0,0,0,0,2,0|2,0,0]=4 126 B8R0.23 CC(=O)C[C@@H](O)C(=O)C CNP0180429.1 [0,0,0,0,2,0|1,0,0]=3 127 B8R0.23 CC(=O)C[C@@H](O)C(=O)O CNP0195071.1 [0,0,0,0,2,0|2,0,0]=4 128 B8R0.23 CC(=O)C[C@H](O)C(=O)O CNP0195071.2 [0,0,0,0,2,0|2,0,0]=4 129 B8R0.23 CC(=O)N[C@@H](C)C(=O)O CNP0136136.1 [0,0,0,0,2,0|2,0,0]=4 130 B8R0.23 CC(=O)OC(C)C(=O)Cl CNP0312300.0 [0,0,0,0,2,0|1,0,0]=3 131 B8R0.23 CC(=O)O[C@H](C)C(=O)C CNP0270762.1 [0,0,0,0,2,0|0,0,0]=2 132 B8R0.23 CC(=O)O[C@H](C)C(=O)O CNP0159286.1 [0,0,0,0,2,0|1,0,0]=3 133 B8R0.23 CC(=O)[C@@H](C)CC(=O)O CNP0299581.1 [0,0,0,0,2,0|1,0,0]=3 134 B8R0.23 C[C@@H](CC(=O)O)C(=O)O CNP0294195.2 [0,0,0,0,2,0|2,0,0]=4 135 B8R0.23 C[C@H](CC(=O)O)C(=O)O CNP0294195.1 [0,0,0,0,2,0|2,0,0]=4 136 B10R0.97 CC(=O)CCSCCC(=O)C CNP0272000.0 [1,0,0,0,0,1|2,0,0]=4 137 B10R0.97 CC(=O)OCCCOC(=O)C CNP0501708.0 [1,0,0,0,0,1|0,0,0]=2 138 B12R0.44 CC(=O)OCC=C(C)COC(=O)C CNP0165891.0 [0,0,0,0,0,2|0,0,1]=3