0 B5R0.1 CC(C)/C=N/O AC010411 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.1 CC(N)CC#N AC120042 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CC(N)CCO AC511165 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CCOC(C)=N AC510695 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 CN(C)CCBr AC500092 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CN(C)CCBr LN00009696 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 CN(C)NC=O AC021455 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.1 C[C@@H](O)CCO AC500114 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.1 C[C@H](N)CCO AC512035 [0,0,0,0,0,0|2,0,2]=4 9 B4R0.1 CC(C)NN AC130058 [1,0,0,0,0,0|2,0,0]=3 10 B4R0.1 CC(C)ON AC511892 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 CC(N)CO AC510879 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 CNN(C)C AC021456 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 C[C@@H](O)CN AC180581 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 C[C@H](N)CO AC511021 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.2 CNCCN AC182659 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.2 CNCCO AC500171 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.1 CCC(C)CNC AC010501 [0,1,0,0,0,0|1,0,1]=3 18 B6R0.1 CCC(C)CNC AC010533 [0,1,0,0,0,0|1,0,1]=3 19 B6R0.1 CCCC(C)NC AC010486 [0,1,0,0,0,0|0,0,2]=3 20 B6R0.1 CCCC(C)NC AC010524 [0,1,0,0,0,0|0,0,2]=3 21 B6R0.1 CCC[C@H](N)CO AC020141 [0,1,0,0,0,0|1,0,2]=4 22 B6R0.2 CC(C)CB(O)O AC090213 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.2 CC(C)CB(O)O LN00119640 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.2 CC(C)CC(N)=O HY-B1229 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.2 CC(N)CN(C)C AC020477 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.2 CN(C)CC(O)=O AC130146 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.2 CN(C)CC(O)=O AC130178 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.2 C[C@@H](CC(=O)O)N LN01357699 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.2 C[C@H](N)CC(O)=O AC130275 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 CC(C)C(Cl)=NO AC010412 [0,1,0,0,0,0|2,0,0]=3 31 B6R0.3 CC(C)[C@@H](N)CO AC180576 [0,1,0,0,0,0|1,0,2]=4 32 B6R0.3 CC(C)[C@H](N)CO AC510687 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.3 CCC(=O)N(C)C AC130337 [0,1,0,0,0,0|1,0,1]=3 34 B6R0.3 CN(C)C(=O)CBr AC511120 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 CN(C)C(=O)CN AC190042 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.3 CNC(C)C(C)C AC010479 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.3 CNC(C)C(C)C AC010530 [0,1,0,0,0,0|1,0,1]=3 38 B6R0.3 COC(=O)C(C)C AC130130 [0,1,0,0,0,0|1,0,0]=2 39 B6R0.3 COC(=O)[C@@H](C)N AC511504 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 COC(=O)[C@H](C)N AC500273 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.4 CC(C)CCCO AC510897 [0,1,0,0,0,0|0,0,2]=3 42 B6R0.4 CC(C)OCCBr AC512105 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.4 CN(C)/C=C/C=O AC021056 [0,1,0,0,0,0|1,0,1]=3 44 B6R0.4 CN(C)CCCBr AC182623 [0,1,0,0,0,0|1,0,2]=4 45 B6R0.4 CN(C)CCCCl AC500093 [0,1,0,0,0,0|1,0,2]=4 46 B6R0.4 CN(C)CCCCl AC512046 [0,1,0,0,0,0|1,0,2]=4 47 B6R0.4 CNCCC(C)C AC010487 [0,1,0,0,0,0|0,0,2]=3 48 B6R0.4 CNCCC(C)C AC010537 [0,1,0,0,0,0|0,0,2]=3 49 B6R0.5 CC(C)(C)CCBr AC020699 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.5 CNCC(C)(C)C AC010541 [0,1,0,0,0,0|1,0,1]=3 51 B6R0.5 CNCC(C)(C)C AC010542 [0,1,0,0,0,0|1,0,1]=3 52 B6R1.2 BrC1CCOC1 AC190141 [0,0,0,1,0,0|2,0,1]=4 53 B6R1.2 C1CNCC1F LN00001937 [0,0,0,1,0,0|2,0,1]=4 54 B6R1.2 C1CNC[C@@H]1O LN00165601 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.2 C1COCC1I LN00003379 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.2 C1COC[C@H]1O LN00007278 [0,0,0,1,0,0|2,0,1]=4 57 B6R1.2 CC1=CCCC1 AC220188 [0,0,0,1,0,0|0,0,2]=3 58 B6R1.2 CC1=NNC=C1 AC130325 [0,0,0,1,0,0|2,0,1]=4 59 B6R1.2 CC1CCNC1 LN00002080 [0,0,0,1,0,0|1,0,1]=3 60 B6R1.2 CN1C=CC=C1 AC130318 [0,0,0,1,0,0|1,0,2]=4 61 B6R1.2 CN1C=CN=C1 AC130869 [0,0,0,1,0,0|2,0,1]=4 62 B6R1.2 CN1C=CN=N1 LN00159495 [0,0,0,1,0,0|3,0,0]=4 63 B6R1.2 C[C@@H]1CCCN1 AC200009 [0,0,0,1,0,0|1,0,1]=3 64 B6R1.2 ClC1CCOC1 AC220018 [0,0,0,1,0,0|2,0,1]=4 65 B6R1.2 F[C@@H]1CCNC1 AC511015 [0,0,0,1,0,0|2,0,1]=4 66 B6R1.2 F[C@H]1CCNC1 AC511044 [0,0,0,1,0,0|2,0,1]=4 67 B6R1.2 IC1CCOC1 AC220019 [0,0,0,1,0,0|2,0,1]=4 68 B6R1.2 NC1CCNC1 AC220157 [0,0,0,1,0,0|2,0,1]=4 69 B6R1.2 NC1CCOC1 AC220015 [0,0,0,1,0,0|2,0,1]=4 70 B6R1.2 OC1CC=CC1 AC181108 [0,0,0,1,0,0|1,0,2]=4 71 B6R1.2 OC1CCCC1 AC190215 [0,0,0,1,0,0|1,0,2]=4 72 B6R1.2 OC1CCNC1 AC181524 [0,0,0,1,0,0|2,0,1]=4 73 B6R1.2 OC1CCOC1 AC021063 [0,0,0,1,0,0|2,0,1]=4 74 B6R1.2 O[C@@H]1CCOC1 AC180598 [0,0,0,1,0,0|2,0,1]=4 75 B6R1.2 O[C@H]1CCNC1 AC021101 [0,0,0,1,0,0|2,0,1]=4 76 B6R1.2 O[C@H]1CCNC1 AC510620 [0,0,0,1,0,0|2,0,1]=4 77 B6R1.2 O[C@H]1CCOC1 AC180577 [0,0,0,1,0,0|2,0,1]=4 78 B6R1.3 O=CNC1CC1 AC021249 [0,0,0,1,0,0|2,0,0]=3 79 B6R1.8 C[C@@H]1C[C@H]1CN LN00001858 [0,0,0,1,0,0|1,0,2]=4 80 B6R1.8 C[C@H]1C[C@@H]1CO LN00004886 [0,0,0,1,0,0|1,0,2]=4 81 B6R1.10 CC1(C)CNC1 AC182563 [0,0,0,1,0,0|1,0,1]=3 82 B6R1.10 CC1(O)COC1 AC511231 [0,0,0,1,0,0|2,0,1]=4 83 B3R0.1 CCC[CH2-] AC310111 [2,0,0,0,0,0|0,0,2]=4 84 B3R0.1 CNOC AC130092 [2,0,0,0,0,0|2,0,0]=4 85 B3R0.2 CN(C)C AC130299 [2,0,0,0,0,0|1,0,0]=3 86 B3R0.2 CP(C)=O AC130246 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.4 CC(C)(C)NN AC190172 [1,1,0,0,0,0|2,0,0]=4 88 B5R0.4 CC(C)(C)ON AC210024 [1,1,0,0,0,0|2,0,0]=4 89 B5R0.4 CC(C)(F)CO AC130344 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.4 CC(C)(O)CN AC500020 [1,1,0,0,0,0|1,0,1]=4 91 B5R0.4 CC(C)(O)CO AC511880 [1,1,0,0,0,0|1,0,1]=4 92 B5R0.5 CC(C(=N)O)N LN00156053 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.5 CC(C)B(O)O AC190241 [1,1,0,0,0,0|2,0,0]=4 94 B5R0.2 BrCCCC=C AC500173 [1,1,0,0,0,0|0,0,2]=4 95 B5R0.2 CCO\C=C\Br LN00003736 [1,1,0,0,0,0|1,0,0]=3 96 B5R0.2 CNCCCO AC510766 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.2 CC(=CN(C)C)C=O LN02184528 [0,2,0,0,0,0|1,0,0]=3 98 B7R0.2 CC[C@H](C)CC(O)=O AC181465 [0,2,0,0,0,0|1,0,1]=4 99 B7R0.2 CN(C)/C=C(\C)C=O AC020988 [0,2,0,0,0,0|1,0,0]=3 100 B7R0.5 CCOC(=N)C(C)C AC200066 [0,2,0,0,0,0|0,0,1]=3 101 B7R0.10 COC(=O)[C@@H](N)CO AC180573 [0,2,0,0,0,0|2,0,0]=4 102 B7R0.10 COC(=O)[C@@H](N)CS HY-B1038 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.10 COC(=O)[C@@H](O)CO AC070074 [0,2,0,0,0,0|2,0,0]=4 104 B7R0.10 CON(C)C(=O)OC AC160921 [0,2,0,0,0,0|2,0,0]=4 105 B7R0.9 CC(C)(C)CC(O)=O AC511458 [0,2,0,0,0,0|1,0,1]=4 106 B7R0.9 CC(C)(C)OC(N)=O AC130255 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.9 CC(C)(N)CC(O)=O AC182782 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.9 CC(O)CC(C)(C)O HY-B0903 [0,2,0,0,0,0|0,0,2]=4 109 B7R0.16 CC(C)[C@@H](N)C(N)=O AC180985 [0,2,0,0,0,0|1,0,1]=4 110 B7R0.14 COC(=O)C(C)(C)N AC180889 [0,2,0,0,0,0|1,0,0]=3 111 B7R0.14 COC(=O)C(C)(C)O AC130215 [0,2,0,0,0,0|1,0,0]=3 112 B7R0.6 CC(C)NNC(C)=O AC021553 [0,2,0,0,0,0|1,0,0]=3 113 B7R0.6 CN(C)/C=C/[N+]([O-])=O AC010052 [0,2,0,0,0,0|2,0,0]=4 114 B5R1.2 CC1CNC1 LN00002078 [1,0,0,1,0,0|1,0,1]=4 115 B5R1.3 C1CC1NN LN01252087 [1,0,0,1,0,0|2,0,0]=4 116 B5R1.3 N#CC1CC1 AC130285 [1,0,0,1,0,0|1,0,1]=4 117 B5R1.3 NCC1CC1 AC030129 [1,0,0,1,0,0|1,0,1]=4 118 B5R1.3 NNC1CC1 AC040018 [1,0,0,1,0,0|2,0,0]=4 119 B5R1.3 NNC1CC1 AC050915 [1,0,0,1,0,0|2,0,0]=4 120 B5R1.5 CC1(N)CC1 AC182620 [1,0,0,1,0,0|1,0,1]=4 121 B5R1.1 C1CC=CO1 AC220197 [1,0,0,1,0,0|1,0,0]=3 122 B7R1.1 BrCC1CCCC1 AC511868 [0,1,0,1,0,0|0,0,2]=4 123 B7R1.1 BrCC1CCOC1 AC220023 [0,1,0,1,0,0|1,0,1]=4 124 B7R1.1 C1CC(CO)NC1 LN00004769 [0,1,0,1,0,0|1,0,1]=4 125 B7R1.1 C1CNCC1CO LN00335121 [0,1,0,1,0,0|1,0,1]=4 126 B7R1.1 C1COCC1CO LN00009482 [0,1,0,1,0,0|1,0,1]=4 127 B7R1.1 C1C[C@H](CO)NC1 LN00008521 [0,1,0,1,0,0|1,0,1]=4 128 B7R1.1 CN[C@@H]1CCNC1 LN01743108 [0,1,0,1,0,0|1,0,1]=4 129 B7R1.1 COC1CCNC1 LN00159339 [0,1,0,1,0,0|1,0,1]=4 130 B7R1.1 ClCC1CCOC1 AC220022 [0,1,0,1,0,0|1,0,1]=4 131 B7R1.1 ICC1CCOC1 AC220024 [0,1,0,1,0,0|1,0,1]=4 132 B7R1.1 NCC1CCCC1 AC050593 [0,1,0,1,0,0|0,0,2]=4 133 B7R1.1 OCC1CC=CC1 AC181767 [0,1,0,1,0,0|0,0,2]=4 134 B7R1.1 OCC1CCCC1 AC180018 [0,1,0,1,0,0|0,0,2]=4 135 B7R1.1 OCC1CCCN1 AC510796 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.1 OCC1CCCO1 AC190177 [0,1,0,1,0,0|1,0,1]=4 137 B7R1.1 OCC1CCOC1 AC220020 [0,1,0,1,0,0|1,0,1]=4 138 B7R1.1 OC[C@@H]1CCCN1 AC180094 [0,1,0,1,0,0|1,0,1]=4 139 B7R1.1 OC[C@H]1CCCN1 AC190243 [0,1,0,1,0,0|1,0,1]=4 140 B7R1.2 CC1=CN=C(C)N1 LN00227182 [0,1,0,1,0,0|1,0,1]=4 141 B7R1.2 CC1=CN=C(C)S1 AC180738 [0,1,0,1,0,0|1,0,1]=4 142 B7R1.2 CN1C=CC(C)=N1 AC180405 [0,1,0,1,0,0|1,0,1]=4 143 B7R1.3 CC1=CCCCC1 AC220166 [0,1,0,1,0,0|0,0,2]=4 144 B7R1.3 CC1=CCNCC1 AC250025 [0,1,0,1,0,0|0,0,2]=4 145 B7R1.3 CC1=CCOCC1 AC220042 [0,1,0,1,0,0|0,0,2]=4 146 B7R1.3 CC1CNCCO1 AC182283 [0,1,0,1,0,0|1,0,1]=4 147 B7R1.3 CC1CNCCO1 LN00002207 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.3 CC1COCCN1 LN00001061 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.3 C[C@@H]1CNCCO1 LN00221932 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.3 C[C@@H]1COCCN1 AC182578 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.3 C[C@H]1CNCCO1 LN00221210 [0,1,0,1,0,0|1,0,1]=4 152 B7R1.3 C[C@H]1COCCN1 AC020353 [0,1,0,1,0,0|1,0,1]=4 153 B7R1.3 C[C@H]1COCCN1 LN00009351 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.4 BrC1CCOC1=O AC130063 [0,1,0,1,0,0|2,0,0]=4 155 B7R1.4 CC1=CC=NN1C LN00158842 [0,1,0,1,0,0|1,0,1]=4 156 B7R1.4 CN1N=CC=C1C AC181287 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.4 C[C@H]1CCC[C@@H]1O LN00004654 [0,1,0,1,0,0|0,0,2]=4 158 B7R1.4 C[C@H]1CCC[C@H]1O LN00004778 [0,1,0,1,0,0|0,0,2]=4 159 B7R1.4 C[C@H]1CNC[C@@H]1O LN00004480 [0,1,0,1,0,0|1,0,1]=4 160 B7R1.4 C[C@H]1CNC[C@H]1O LN00001611 [0,1,0,1,0,0|1,0,1]=4 161 B7R1.4 C[C@H]1COC[C@@H]1O LN00003883 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.4 N[C@@H]1CCOC1=O AC511454 [0,1,0,1,0,0|2,0,0]=4 163 B7R1.4 N[C@H]1CCOC1=O AC511602 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.4 N[C@H]1CCSC1=O HY-101404A [0,1,0,1,0,0|2,0,0]=4 165 B7R1.4 O[C@H]1CCNC1=O AC182048 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.22 COC(=O)[C@H]1CO1 AC070001 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.22 NNC(=O)C1CC1 AC010237 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.25 CC1(CBr)COC1 AC181505 [0,1,0,1,0,0|1,0,1]=4 169 B7R1.25 CC1(CO)COC1 AC511653 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.14 CC1(C)NCCS1 AC180306 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.14 CC1(C)NCCS1 LN00173126 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.14 CC1(O)CCNC1 AC160608 [0,1,0,1,0,0|1,0,1]=4 173 B7R2.13 C1C2CNCC12 AC511975 [0,0,0,2,0,0|1,0,1]=4