0 B5R0.3 C(C(CN)O)N LN00002764 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.3 CCC(=N)NO AC050497 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 COC(=O)CO AC190202 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.3 NC(CO)CO AC500076 [0,0,0,0,0,0|1,0,0]=1 4 B5R0.3 NCC(O)CN AC131522 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.3 NCC(O)CO AC180224 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.3 NC[C@@H](O)CO AC181109 [0,0,0,0,0,0|1,0,0]=1 7 B5R0.3 OCC(=C)CO AC511178 [0,0,0,0,0,0|1,0,1]=2 8 B5R0.3 OCC(O)CO HY-B1659 [0,0,0,0,0,0|0,0,0]=0 9 B5R0.3 OC[C@@H](O)CCl AC510842 [0,0,0,0,0,0|1,0,0]=1 10 B4R0.1 C/C(N)=N/O AC511072 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 CC(=C)CBr AC500207 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 CC(=O)CN AC511171 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 CC(=O)NO AC130286 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.1 CC(=O)NO HY-B1235 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 CC(C)NN AC130058 [1,0,0,0,0,0|3,0,0]=4 16 B4R0.1 CC(C)ON AC511892 [1,0,0,0,0,0|3,0,0]=4 17 B4R0.1 CC(N)CO AC510879 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 CCB(O)O AC090161 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 C[C@@H](O)CN AC180581 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 C[C@H](N)CO AC511021 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.2 BrCCC#N AC130357 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.2 CNCCN AC182659 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.2 CNCCO AC500171 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.2 ClCCCI AC511281 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.2 NCCC#N AC130167 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 OCCC#C AC180055 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.2 OCCC#N AC130358 [1,0,0,0,0,0|1,0,1]=3 28 B4R0.2 OCCCBr AC500014 [1,0,0,0,0,0|1,0,0]=2 29 B4R0.2 OCCCO AC510799 [1,0,0,0,0,0|0,0,0]=1 30 B6R0.1 CCC(C)CNC AC010501 [0,1,0,0,0,0|3,0,0]=4 31 B6R0.1 CCC(C)CNC AC010533 [0,1,0,0,0,0|3,0,0]=4 32 B6R0.1 CCC[C@H](N)CO AC020141 [0,1,0,0,0,0|2,0,0]=3 33 B6R0.1 CCOC(=O)CO AC130521 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.1 OC(CCl)CC#N AC130343 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.3 CC(C)[C@@H](N)CO AC180576 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.3 CC(C)[C@H](N)CO AC510687 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.3 CCC(C)C(O)=O AC180050 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.3 CC[C@@H](N)C(O)=O AC180579 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 CC[C@H](N)C(O)=O AC511519 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.3 NC[C@H](N)C(O)=O AC511517 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.3 N[C@H](CO)C(O)=O AC180073 [0,1,0,0,0,0|1,0,1]=3 42 B6R0.3 N[C@H](CS)C(O)=O AC180279 [0,1,0,0,0,0|1,1,1]=4 43 B6R0.8 CC(C)(CBr)CBr AC200065 [0,1,0,0,0,0|3,0,0]=4 44 B6R0.8 NCC(F)(F)CO AC050309 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.8 NCC(F)(F)CO AC060034 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.9 CCC(CC)NC AC010476 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.9 CCC(CC)NC AC010527 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.9 COC(CBr)OC AC510940 [0,1,0,0,0,0|3,0,0]=4 49 B6R1.2 BrC1CCOC1 AC190141 [0,0,0,1,0,0|2,0,0]=3 50 B6R1.2 C1CNCC1F LN00001937 [0,0,0,1,0,0|3,0,0]=4 51 B6R1.2 C1CNC[C@@H]1O LN00165601 [0,0,0,1,0,0|2,0,0]=3 52 B6R1.2 C1COCC1I LN00003379 [0,0,0,1,0,0|2,0,0]=3 53 B6R1.2 C1COC[C@H]1O LN00007278 [0,0,0,1,0,0|1,0,0]=2 54 B6R1.2 CC1CCNC1 LN00002080 [0,0,0,1,0,0|3,0,0]=4 55 B6R1.2 ClC1CCOC1 AC220018 [0,0,0,1,0,0|2,0,0]=3 56 B6R1.2 F[C@@H]1CCNC1 AC511015 [0,0,0,1,0,0|3,0,0]=4 57 B6R1.2 F[C@H]1CCNC1 AC511044 [0,0,0,1,0,0|3,0,0]=4 58 B6R1.2 IC1CCOC1 AC220019 [0,0,0,1,0,0|2,0,0]=3 59 B6R1.2 NC1CCNC1 AC220157 [0,0,0,1,0,0|3,0,0]=4 60 B6R1.2 NC1CCOC1 AC220015 [0,0,0,1,0,0|2,0,0]=3 61 B6R1.2 O=C1CCOC1 AC220014 [0,0,0,1,0,0|1,0,2]=4 62 B6R1.2 OC1CC=CC1 AC181108 [0,0,0,1,0,0|2,0,0]=3 63 B6R1.2 OC1CCCC1 AC190215 [0,0,0,1,0,0|2,0,0]=3 64 B6R1.2 OC1CCNC1 AC181524 [0,0,0,1,0,0|2,0,0]=3 65 B6R1.2 OC1CCOC1 AC021063 [0,0,0,1,0,0|1,0,0]=2 66 B6R1.2 O[C@@H]1CCOC1 AC180598 [0,0,0,1,0,0|1,0,0]=2 67 B6R1.2 O[C@H]1CCNC1 AC021101 [0,0,0,1,0,0|2,0,0]=3 68 B6R1.2 O[C@H]1CCNC1 AC510620 [0,0,0,1,0,0|2,0,0]=3 69 B6R1.2 O[C@H]1CCOC1 AC180577 [0,0,0,1,0,0|1,0,0]=2 70 B6R1.6 C1COC1CO LN00172179 [0,0,0,1,0,0|1,0,0]=2 71 B6R1.6 CNC1COC1 AC051112 [0,0,0,1,0,0|3,0,0]=4 72 B6R1.6 OCC1CCC1 AC180017 [0,0,0,1,0,0|2,0,0]=3 73 B6R1.6 OCC1CNC1 AC190004 [0,0,0,1,0,0|2,0,0]=3 74 B6R1.6 OCC1COC1 AC511184 [0,0,0,1,0,0|1,0,0]=2 75 B6R1.7 CC1(CO)CC1 AC010371 [0,0,0,1,0,0|2,0,0]=3 76 B6R1.7 NC1(CO)CC1 AC050247 [0,0,0,1,0,0|2,0,0]=3 77 B6R1.7 NCC1(O)CC1 AC511236 [0,0,0,1,0,0|2,0,0]=3 78 B6R1.7 OCC1(F)CC1 AC010367 [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|3,0,0]=4 80 B6R1.8 C[C@H]1C[C@@H]1CO LN00004886 [0,0,0,1,0,0|2,0,0]=3 81 B3R0.1 CCC[CH2-] AC310111 [2,0,0,0,0,0|1,0,0]=3 82 B3R0.1 NCCBr AC500278 [2,0,0,0,0,0|2,0,0]=4 83 B3R0.1 NCCS HY-77591 [2,0,0,0,0,0|1,1,0]=4 84 B3R0.1 NCCS HY-77591A [2,0,0,0,0,0|1,1,0]=4 85 B3R0.1 OCCF AC500326 [2,0,0,0,0,0|1,0,0]=3 86 B3R0.2 CB(O)O AC500190 [2,0,0,0,0,0|1,0,0]=3 87 B3R0.2 CN(C)C AC130299 [2,0,0,0,0,0|2,0,0]=4 88 B3R0.2 CP(C)=O AC130246 [2,0,0,0,0,0|1,0,1]=4 89 B5R0.1 CC(C)/C=N/O AC010411 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.1 CC(N)CC#N AC120042 [1,1,0,0,0,0|2,0,0]=4 91 B5R0.1 CC(N)CCO AC511165 [1,1,0,0,0,0|1,0,0]=3 92 B5R0.1 CCCB(O)O AC500236 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.1 C[C@@H](O)CCO AC500114 [1,1,0,0,0,0|0,0,0]=2 94 B5R0.1 C[C@H](N)CCO AC512035 [1,1,0,0,0,0|1,0,0]=3 95 B5R0.4 CC(C)(F)CO AC130344 [1,1,0,0,0,0|1,0,0]=3 96 B5R0.4 CC(C)(O)CN AC500020 [1,1,0,0,0,0|1,0,0]=3 97 B5R0.4 CC(C)(O)CO AC511880 [1,1,0,0,0,0|0,0,0]=2 98 B5R0.4 CC(F)(F)CO AC220122 [1,1,0,0,0,0|1,0,0]=3 99 B5R0.4 OCC(Br)(Br)Br HY-B1372 [1,1,0,0,0,0|2,0,0]=4 100 B5R0.5 CC(C(=N)O)N LN00156053 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.5 CC(C)B(O)O AC190241 [1,1,0,0,0,0|2,0,0]=4 102 B5R0.5 OB(O)B(O)O AC511106 [1,1,0,0,0,0|2,0,0]=4 103 B5R0.2 BrCCCC#N AC190285 [1,1,0,0,0,0|2,0,0]=4 104 B5R0.2 BrCCCC=C AC500173 [1,1,0,0,0,0|2,0,0]=4 105 B5R0.2 C#CCCCN LN00001154 [1,1,0,0,0,0|2,0,0]=4 106 B5R0.2 C(CCI)CCl LN00199790 [1,1,0,0,0,0|2,0,0]=4 107 B5R0.2 CNCCCO AC510766 [1,1,0,0,0,0|1,0,0]=3 108 B5R0.2 COCCNN LN00005546 [1,1,0,0,0,0|2,0,0]=4 109 B5R0.2 ClCCCC#N AC130176 [1,1,0,0,0,0|2,0,0]=4 110 B5R0.2 NCCCCBr AC511924 [1,1,0,0,0,0|2,0,0]=4 111 B5R0.2 NCCCCO AC180225 [1,1,0,0,0,0|1,0,0]=3 112 B5R0.2 OCCCC#N AC130359 [1,1,0,0,0,0|1,0,0]=3 113 B5R0.2 OCCCCBr AC030135 [1,1,0,0,0,0|1,0,0]=3 114 B7R0.2 CC[C@H](C)CC(O)=O AC181465 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.5 COC[C@@H](N)C(O)=O AC021210 [0,2,0,0,0,0|1,0,1]=4 116 B7R0.5 COC[C@H](N)C(O)=O AC511991 [0,2,0,0,0,0|1,0,1]=4 117 B7R0.5 NC(CCO)C(O)=O AC511583 [0,2,0,0,0,0|1,0,1]=4 118 B7R0.5 NCC[C@H](O)C(O)=O AC181087 [0,2,0,0,0,0|1,0,1]=4 119 B7R0.5 N[C@@H](CCO)C(O)=O AC180567 [0,2,0,0,0,0|1,0,1]=4 120 B7R0.7 CCCC(O)COC AC010185 [0,2,0,0,0,0|1,0,0]=3 121 B7R0.7 COCC(=O)COC AC512018 [0,2,0,0,0,0|0,0,2]=4 122 B7R0.7 COCC(N)COC AC511941 [0,2,0,0,0,0|1,0,0]=3 123 B7R0.10 COC(=O)[C@@H](N)CO AC180573 [0,2,0,0,0,0|1,0,1]=4 124 B7R0.10 COC(=O)[C@@H](O)CO AC070074 [0,2,0,0,0,0|0,0,1]=3 125 B7R0.10 O[C@@H](CS)[C@@H](O)CS HY-15917 [0,2,0,0,0,0|0,1,0]=3 126 B7R0.10 O[C@@H](CS)[C@H](O)CS HY-15916 [0,2,0,0,0,0|0,1,0]=3 127 B7R0.14 CC(C)(C)[C@@H](CO)N LN00225874 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.14 NCC(O)C(F)(F)F AC010132 [0,2,0,0,0,0|2,0,0]=4 129 B7R0.15 CCC(CC)C(O)=O AC190325 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.16 C[C@@H](O)[C@@H](N)C(O)=O AC180082 [0,2,0,0,0,0|1,0,1]=4 131 B7R0.16 C[C@@H](O)[C@@H](N)C(O)=O AC510903 [0,2,0,0,0,0|1,0,1]=4 132 B7R0.16 C[C@H](O)[C@H](N)C(O)=O AC511642 [0,2,0,0,0,0|1,0,1]=4 133 B7R0.18 NC(CO)(CO)CO AC511798 [0,2,0,0,0,0|0,0,0]=2 134 B5R1.2 BrC1COC1 AC040038 [1,0,0,1,0,0|1,0,0]=3 135 B5R1.2 C1C(CO1)N LN00218236 [1,0,0,1,0,0|1,0,0]=3 136 B5R1.2 CC1CNC1 LN00002078 [1,0,0,1,0,0|2,0,0]=4 137 B5R1.2 FC1CNC1 AC160493 [1,0,0,1,0,0|2,0,0]=4 138 B5R1.2 IC1COC1 AC510710 [1,0,0,1,0,0|1,0,0]=3 139 B5R1.2 NC1COC1 AC050462 [1,0,0,1,0,0|1,0,0]=3 140 B5R1.2 O=C1COC1 AC130304 [1,0,0,1,0,0|0,0,2]=4 141 B5R1.2 OC1CNC1 AC181502 [1,0,0,1,0,0|1,0,0]=3 142 B5R1.2 OC1COC1 AC510959 [1,0,0,1,0,0|0,0,0]=2 143 B5R1.3 NCC1CC1 AC030129 [1,0,0,1,0,0|2,0,0]=4 144 B5R1.5 CC1(N)CC1 AC182620 [1,0,0,1,0,0|2,0,0]=4 145 B5R1.1 C1CC=CO1 AC220197 [1,0,0,1,0,0|1,0,1]=4 146 B7R1.1 BrCC1CCOC1 AC220023 [0,1,0,1,0,0|2,0,0]=4 147 B7R1.1 C1CC(CO)NC1 LN00004769 [0,1,0,1,0,0|2,0,0]=4 148 B7R1.1 C1CNCC1CO LN00335121 [0,1,0,1,0,0|2,0,0]=4 149 B7R1.1 C1COCC1C#N LN00005530 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.1 C1COCC1CO LN00009482 [0,1,0,1,0,0|1,0,0]=3 151 B7R1.1 C1C[C@H](CO)NC1 LN00008521 [0,1,0,1,0,0|2,0,0]=4 152 B7R1.1 COC1CCNC1 LN00159339 [0,1,0,1,0,0|2,0,0]=4 153 B7R1.1 ClCC1CCOC1 AC220022 [0,1,0,1,0,0|2,0,0]=4 154 B7R1.1 ICC1CCOC1 AC220024 [0,1,0,1,0,0|2,0,0]=4 155 B7R1.1 N#CC1CCOC1 AC220025 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.1 O=CC1CCOC1 AC220027 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.1 OCC1CC=CC1 AC181767 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.1 OCC1CCCC1 AC180018 [0,1,0,1,0,0|2,0,0]=4 159 B7R1.1 OCC1CCCN1 AC510796 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.1 OCC1CCCO1 AC190177 [0,1,0,1,0,0|1,0,0]=3 161 B7R1.1 OCC1CCOC1 AC220020 [0,1,0,1,0,0|1,0,0]=3 162 B7R1.1 OC[C@@H]1CCCN1 AC180094 [0,1,0,1,0,0|2,0,0]=4 163 B7R1.1 OC[C@H]1CCCN1 AC190243 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.2 C1[C@H](COC1=O)N LN00239300 [0,1,0,1,0,0|1,0,1]=4 165 B7R1.2 CN1CCC(C1)O LN00004977 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.2 CN1CCC(O)C1 AC021691 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.2 CN1CC[C@H](C1)O LN00170776 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.2 CN1CC[C@H](O)C1 AC181714 [0,1,0,1,0,0|2,0,0]=4 169 B7R1.2 O[C@@H]1CNC(=O)C1 AC180993 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.3 BrC1CCOCC1 AC182117 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.3 C1CSCCC1O LN00163913 [0,1,0,1,0,0|1,1,0]=4 172 B7R1.3 CC1COCCN1 LN00001061 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.3 C[C@@H]1COCCN1 AC182578 [0,1,0,1,0,0|2,0,0]=4 174 B7R1.3 C[C@H]1COCCN1 AC020353 [0,1,0,1,0,0|2,0,0]=4 175 B7R1.3 C[C@H]1COCCN1 LN00009351 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.3 ClC1CCOCC1 AC220190 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.3 IC1CCOCC1 AC220044 [0,1,0,1,0,0|2,0,0]=4 178 B7R1.3 NC1CCOCC1 AC180691 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.3 NC1CCOCC1 AC220011 [0,1,0,1,0,0|2,0,0]=4 180 B7R1.3 OC1CCCNC1 AC180283 [0,1,0,1,0,0|2,0,0]=4 181 B7R1.3 OC1CCCOC1 AC220041 [0,1,0,1,0,0|1,0,0]=3 182 B7R1.3 OC1CCNCC1 AC180401 [0,1,0,1,0,0|2,0,0]=4 183 B7R1.3 OC1CCNCC1 AC220140 [0,1,0,1,0,0|2,0,0]=4 184 B7R1.3 OC1CCOCC1 AC220010 [0,1,0,1,0,0|1,0,0]=3 185 B7R1.3 OC1CCSCC1 AC010334 [0,1,0,1,0,0|1,1,0]=4 186 B7R1.3 O[C@@H]1CCCNC1 AC511587 [0,1,0,1,0,0|2,0,0]=4 187 B7R1.3 O[C@H]1CCCNC1 AC181658 [0,1,0,1,0,0|2,0,0]=4 188 B7R1.4 C1C[C@@H]([C@H](C1)O)N LN00008578 [0,1,0,1,0,0|2,0,0]=4 189 B7R1.4 C1[C@@H](C(=NO1)O)N LN01377957 [0,1,0,1,0,0|1,0,1]=4 190 B7R1.4 C[C@H]1CCC[C@@H]1O LN00004654 [0,1,0,1,0,0|2,0,0]=4 191 B7R1.4 C[C@H]1CCC[C@H]1O LN00004778 [0,1,0,1,0,0|2,0,0]=4 192 B7R1.4 C[C@H]1CNC[C@@H]1O LN00004480 [0,1,0,1,0,0|2,0,0]=4 193 B7R1.4 C[C@H]1CNC[C@H]1O LN00001611 [0,1,0,1,0,0|2,0,0]=4 194 B7R1.4 C[C@H]1COC[C@@H]1O LN00003883 [0,1,0,1,0,0|1,0,0]=3 195 B7R1.4 N[C@@H]1CCC[C@@H]1O AC182344 [0,1,0,1,0,0|2,0,0]=4 196 B7R1.4 N[C@H]1CCC[C@@H]1O AC190304 [0,1,0,1,0,0|2,0,0]=4 197 B7R1.4 N[C@H]1CCC[C@H]1O AC182114 [0,1,0,1,0,0|2,0,0]=4 198 B7R1.25 CC1(CBr)COC1 AC181505 [0,1,0,1,0,0|2,0,0]=4 199 B7R1.25 CC1(CO)COC1 AC511653 [0,1,0,1,0,0|1,0,0]=3 200 B7R1.18 OC(=O)C1COC1 AC511276 [0,1,0,1,0,0|1,0,1]=4 201 B7R1.23 OCC1CC1(F)F AC040147 [0,1,0,1,0,0|2,0,0]=4 202 B7R1.14 CC1(O)CCNC1 AC160608 [0,1,0,1,0,0|2,0,0]=4 203 B7R1.29 OCC1(CC1)C#N AC100038 [0,1,0,1,0,0|2,0,0]=4 204 B7R1.29 OCC1(CO)CC1 AC181028 [0,1,0,1,0,0|1,0,0]=3