0 B5R0.5 CC(=O)C(C)O 02002 [0,0,0,0,0,0|1,1,1]=3 1 B5R0.5 CC(=O)N(C)C 02302 [0,0,0,0,0,0|1,1,1]=3 2 B5R0.5 CC(Br)C(=O)O 24474 [0,0,0,0,0,0|2,1,1]=4 3 B5R0.5 CC(C)B(O)O 28500 [0,0,0,0,0,0|2,1,0]=3 4 B5R0.5 CC(N)C(=O)O 00017 [0,0,0,0,0,0|2,1,1]=4 5 B5R0.5 CC(O)C(=O)O 32027 [0,0,0,0,0,0|2,1,1]=4 6 B5R0.5 CC(O)C(=O)[O-] 01614 [0,0,0,0,0,0|2,1,1]=4 7 B5R0.5 CC(O)C(=O)[O-] 26499 [0,0,0,0,0,0|2,1,1]=4 8 B5R0.5 CN(C)C(=N)N 27353 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.5 CN(C)C(N)=O 21201 [0,0,0,0,0,0|2,1,1]=4 10 B5R0.5 C[C@@H](Cl)C(=O)O 09842 [0,0,0,0,0,0|2,1,1]=4 11 B5R0.5 C[C@@H](N)C(=O)O 00016 [0,0,0,0,0,0|2,1,1]=4 12 B5R0.5 C[C@@H](N)C(=O)O 00221 [0,0,0,0,0,0|2,1,1]=4 13 B5R0.5 C[C@@H](N)C(N)=O 03011 [0,0,0,0,0,0|2,1,1]=4 14 B5R0.5 C[C@@H](O)C(=O)O 08023 [0,0,0,0,0,0|2,1,1]=4 15 B5R0.5 C[C@H](Cl)C(=O)O 09905 [0,0,0,0,0,0|2,1,1]=4 16 B5R0.5 C[C@H](N)C(=O)O 00019 [0,0,0,0,0,0|2,1,1]=4 17 B5R0.5 C[C@H](N)C(=O)O 26711 [0,0,0,0,0,0|2,1,1]=4 18 B5R0.5 C[C@H](N)C(=O)O 26712 [0,0,0,0,0,0|2,1,1]=4 19 B5R0.5 C[C@H](N)C(N)=O 03010 [0,0,0,0,0,0|2,1,1]=4 20 B5R0.5 C[C@H](N)C(N)=O 05831 [0,0,0,0,0,0|2,1,1]=4 21 B5R0.5 C[C@H](N)C(N)=O 05832 [0,0,0,0,0,0|2,1,1]=4 22 B5R0.5 C[C@H](O)C(=O)O 21919 [0,0,0,0,0,0|2,1,1]=4 23 B5R0.5 C[C@H](O)C(=O)[O-] 00420 [0,0,0,0,0,0|2,1,1]=4 24 B4R0.1 C#CC(C)N 18527 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 C=C(C)CN 22406 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.1 CC(C)NN 31308 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 CC(C)NO 31263 [1,0,0,0,0,0|1,1,0]=3 28 B4R0.1 CC(O)CO 02837 [1,0,0,0,0,0|1,1,0]=3 29 B4R0.1 CC(O)CO 30099 [1,0,0,0,0,0|1,1,0]=3 30 B4R0.1 CCC(=O)O 01518 [1,0,0,0,0,0|1,1,1]=4 31 B4R0.1 CCC(=O)O 30086 [1,0,0,0,0,0|1,1,1]=4 32 B4R0.1 CCC(=O)[O-] 01519 [1,0,0,0,0,0|1,1,1]=4 33 B4R0.1 CN(C)C=O 00575 [1,0,0,0,0,0|1,1,1]=4 34 B4R0.1 CN(C)C=O 30143 [1,0,0,0,0,0|1,1,1]=4 35 B4R0.1 CNC(C)=O 27186 [1,0,0,0,0,0|1,1,1]=4 36 B4R0.1 COC(C)=N 02332 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.1 COC(Cl)Cl 02299 [1,0,0,0,0,0|3,0,0]=4 38 B4R0.1 C[C@@H](N)CO 03170 [1,0,0,0,0,0|1,1,0]=3 39 B4R0.1 C[C@@H](O)CN 16633 [1,0,0,0,0,0|1,1,0]=3 40 B4R0.1 C[C@H](N)CO 03169 [1,0,0,0,0,0|1,1,0]=3 41 B4R0.1 C[C@H](O)CN 16632 [1,0,0,0,0,0|1,1,0]=3 42 B4R0.1 C[N+](C)=CCl 30327 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.1 O=C(O)CS 01637 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.1 O=C([O-])CS 00276 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.3 CC(C)[C@@H](N)CO 05378 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.3 CC(C)[C@H](N)CO 03236 [0,1,0,0,0,0|1,0,0]=2 47 B6R0.3 CC(C)[C@H](N)CO 21447 [0,1,0,0,0,0|1,0,0]=2 48 B6R0.3 CC(CN)C(=O)O 21653 [0,1,0,0,0,0|1,1,1]=4 49 B6R0.3 CN(C)C(=O)CN 06069 [0,1,0,0,0,0|1,1,1]=4 50 B6R0.3 CN(C)C(=O)CN 14018 [0,1,0,0,0,0|1,1,1]=4 51 B6R0.3 CNC(=O)[C@H](C)N 05833 [0,1,0,0,0,0|1,1,1]=4 52 B6R0.3 CNC(C)C(=O)O 06342 [0,1,0,0,0,0|1,1,1]=4 53 B6R0.3 CN[C@@H](C)C(=O)O 02647 [0,1,0,0,0,0|1,1,1]=4 54 B6R0.3 CN[C@H](C)C(=O)O 04405 [0,1,0,0,0,0|1,1,1]=4 55 B6R0.3 COC(=N)C(C)C 24297 [0,1,0,0,0,0|1,0,1]=3 56 B6R0.3 COC(=O)C(C)N 06029 [0,1,0,0,0,0|1,1,1]=4 57 B6R0.3 COC(=O)[C@@H](C)N 03016 [0,1,0,0,0,0|1,1,1]=4 58 B6R0.3 COC(=O)[C@H](C)N 02890 [0,1,0,0,0,0|1,1,1]=4 59 B6R0.3 COC(C)C(C)O 14429 [0,1,0,0,0,0|0,1,0]=2 60 B6R0.3 CON(C)C(C)=O 31364 [0,1,0,0,0,0|1,1,1]=4 61 B6R0.3 C[C@@H](O)[C@@H](N)CO 05647 [0,1,0,0,0,0|1,1,0]=3 62 B6R0.3 C[C@@H](O)[C@H](N)CO 06286 [0,1,0,0,0,0|1,1,0]=3 63 B6R0.3 C[C@H](O)[C@@H](N)CO 12030 [0,1,0,0,0,0|1,1,0]=3 64 B6R0.3 C[C@H](O)[C@H](N)CO 06282 [0,1,0,0,0,0|1,1,0]=3 65 B6R0.7 CC(C)(C)S(N)=O 31460 [0,1,0,0,0,0|2,1,0]=4 66 B6R0.7 CC(C)(C)[S@@](N)=O 31474 [0,1,0,0,0,0|2,1,0]=4 67 B6R0.7 CC(C)(C)[S@](N)=O 29747 [0,1,0,0,0,0|2,1,0]=4 68 B6R0.7 CC(C)(N)C(=O)O 02864 [0,1,0,0,0,0|1,1,1]=4 69 B6R0.7 CC(C)(O)C(=O)O 14074 [0,1,0,0,0,0|1,1,1]=4 70 B6R0.7 CC(C)S(=O)(=O)[O-] 22910 [0,1,0,0,0,0|2,1,0]=4 71 B6R0.7 C[Si](C)(C)C(F)F 31481 [0,1,0,0,0,0|2,1,0]=4 72 B6R1.11 N=C(N)C1CC1 31280 [0,0,0,1,0,0|2,0,1]=4 73 B6R0.2 CC(C)NC(C)C 00951 [0,0,0,0,0,1|1,0,0]=2 74 B6R0.2 CC(C)NC(C)C 00961 [0,0,0,0,0,1|1,0,0]=2 75 B6R0.2 CC(C)OC(C)C 29985 [0,0,0,0,0,1|1,0,0]=2 76 B6R0.2 CC(Cl)CN(C)C 00117 [0,0,0,0,0,1|2,0,0]=3 77 B3R0.1 CCON 27342 [2,0,0,0,0,0|2,0,0]=4 78 B3R0.1 CNOC 02098 [2,0,0,0,0,0|2,0,0]=4 79 B3R0.1 NCCBr 14308 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.1 NCCCl 24573 [2,0,0,0,0,0|2,0,0]=4 81 B3R0.1 NCCCl 29860 [2,0,0,0,0,0|2,0,0]=4 82 B3R0.1 NCCO 01169 [2,0,0,0,0,0|1,1,0]=4 83 B3R0.1 NCCO 01731 [2,0,0,0,0,0|1,1,0]=4 84 B3R0.1 NCCO 30090 [2,0,0,0,0,0|1,1,0]=4 85 B3R0.1 NCCS 02839 [2,0,0,0,0,0|1,0,0]=3 86 B3R0.1 NCCS 21200 [2,0,0,0,0,0|1,0,0]=3 87 B3R0.1 OCCO 02069 [2,0,0,0,0,0|1,1,0]=4 88 B3R0.2 C=[N+](C)C 31541 [2,0,0,0,0,0|1,0,1]=4 89 B3R0.2 CC(C)=O 02889 [2,0,0,0,0,0|0,1,1]=4 90 B3R0.2 CC(C)=O 30101 [2,0,0,0,0,0|0,1,1]=4 91 B3R0.2 CC(C)I 00790 [2,0,0,0,0,0|1,0,0]=3 92 B3R0.2 CN(C)C 30724 [2,0,0,0,0,0|1,0,0]=3 93 B3R0.2 CS(C)=O 00635 [2,0,0,0,0,0|1,1,0]=4 94 B3R0.2 CS(C)=O 30145 [2,0,0,0,0,0|1,1,0]=4 95 B5R0.1 CCOC(C)=O 00757 [1,1,0,0,0,0|0,1,1]=4 96 B5R0.1 CCOC(C)=O 30066 [1,1,0,0,0,0|0,1,1]=4 97 B5R0.1 CN(C)CCN 22268 [1,1,0,0,0,0|1,0,0]=3 98 B5R0.3 BrCC(Br)CBr 07260 [1,1,0,0,0,0|2,0,0]=4 99 B5R0.3 CCN(C)CC 22533 [1,1,0,0,0,0|1,0,0]=3 100 B5R0.3 NC(CO)CO 31958 [1,1,0,0,0,0|1,1,0]=4 101 B5R0.3 NCC(O)CO 31959 [1,1,0,0,0,0|1,1,0]=4 102 B5R0.3 OC(CCl)CCl 26763 [1,1,0,0,0,0|1,1,0]=4 103 B5R0.3 OCC(O)CO 00599 [1,1,0,0,0,0|1,1,0]=4 104 B5R0.3 OCC(O)CO 30144 [1,1,0,0,0,0|1,1,0]=4 105 B5R0.3 OCC(O)CS 00691 [1,1,0,0,0,0|1,0,0]=3 106 B5R0.4 CC(C)(C)NO 31262 [1,1,0,0,0,0|1,1,0]=4 107 B5R0.4 CC(C)(C)ON 31330 [1,1,0,0,0,0|2,0,0]=4 108 B5R0.4 CC(C)(N)CO 00681 [1,1,0,0,0,0|0,1,0]=3 109 B5R0.4 CC(C)(N)CO 01156 [1,1,0,0,0,0|0,1,0]=3 110 B7R0.2 CC(C)C[C@@H](N)CO 03195 [0,1,0,0,0,1|1,0,0]=3 111 B7R0.2 CC(C)C[C@H](N)CO 03194 [0,1,0,0,0,1|1,0,0]=3 112 B7R0.2 CC(C)OC(=O)CN 12060 [0,1,0,0,0,1|0,1,1]=4 113 B7R0.2 COC(C)CC(C)O 14430 [0,1,0,0,0,1|0,1,0]=3 114 B7R0.9 CC(=O)OC(C)(C)C 06819 [0,1,0,0,0,1|0,1,1]=4 115 B7R0.10 CC[C@H](C)[C@H](N)CO 03191 [0,2,0,0,0,0|1,0,0]=3 116 B7R0.10 CC[C@H](C)[C@H](N)CO 16620 [0,2,0,0,0,0|1,0,0]=3 117 B7R0.10 CN[C@@H](C)C(=O)OC 16403 [0,2,0,0,0,0|0,1,1]=4 118 B7R0.10 OC[C@H](O)[C@@H](O)CO 32389 [0,2,0,0,0,0|1,1,0]=4 119 B7R0.10 OC[C@H](O)[C@H](O)CO 21967 [0,2,0,0,0,0|1,1,0]=4 120 B7R0.10 O[C@@H](CS)[C@@H](O)CS 21690 [0,2,0,0,0,0|1,1,0]=4 121 B7R0.10 O[C@H](CS)[C@@H](O)CS 00125 [0,2,0,0,0,0|1,1,0]=4 122 B7R0.10 O[C@H](CS)[C@H](O)CS 00127 [0,2,0,0,0,0|1,1,0]=4 123 B7R0.14 CC(C)(C)[C@H](N)CO 29773 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.14 COC(=O)C(C)(C)N 14869 [0,2,0,0,0,0|0,1,1]=4 125 B7R0.14 COC(=O)C(C)(C)O 22014 [0,2,0,0,0,0|0,1,1]=4 126 B7R0.15 COC(OC)N(C)C 21886 [0,2,0,0,0,0|1,1,0]=4 127 B7R0.17 CC(C)(C)[Si](C)(C)Cl 00614 [0,2,0,0,0,0|1,1,0]=4 128 B5R1.2 IC1COC1 31868 [1,0,0,1,0,0|1,1,0]=4 129 B5R1.2 NC1COC1 31466 [1,0,0,1,0,0|1,1,0]=4 130 B5R1.2 OC1COC1 31486 [1,0,0,1,0,0|1,1,0]=4 131 B5R1.3 BrCC1CC1 07249 [1,0,0,1,0,0|1,0,0]=3 132 B5R1.3 ClCC1CO1 24484 [1,0,0,1,0,0|1,1,0]=4 133 B5R1.3 ClC[C@@H]1CO1 24603 [1,0,0,1,0,0|1,1,0]=4 134 B5R1.3 ClC[C@H]1CO1 24602 [1,0,0,1,0,0|1,1,0]=4 135 B5R1.3 OC[C@@H]1CO1 29803 [1,0,0,1,0,0|1,1,0]=4 136 B7R1.2 CN1CCC(O)C1 26861 [0,0,0,1,0,1|1,1,0]=4 137 B7R1.4 CC1OCCC1=O 29783 [0,1,0,1,0,0|0,1,1]=4