0 B5R0.3 C=C[C@H](O)CO 1303AL [0,0,0,0,0,0|1,1,1]=3 1 B5R0.3 CC(CN)CN 1710AB [0,0,0,0,0,0|3,0,0]=3 2 B5R0.3 CC(CN)CO 0163AC [0,0,0,0,0,0|2,0,0]=2 3 B5R0.3 CCC(=O)CN X8894 [0,0,0,0,0,0|2,1,1]=4 4 B5R0.3 CCC(=O)CO X5132 [0,0,0,0,0,0|1,1,1]=3 5 B5R0.3 CCC(C)CCl U282 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.3 CCC(C)NN 9798AD [0,0,0,0,0,0|4,0,0]=4 7 B5R0.3 CCC(Cl)CCl 4449AL [0,0,0,0,0,0|3,0,0]=3 8 B5R0.3 CCC(O)C#N 7246AF [0,0,0,0,0,0|2,1,1]=4 9 B5R0.3 CCC(O)CBr 4766AL [0,0,0,0,0,0|2,1,0]=3 10 B5R0.3 CCC(S)CS 4441AL [0,0,0,0,0,0|1,0,0]=1 11 B5R0.3 CC[C@H](C)CCl 4194AL [0,0,0,0,0,0|3,0,0]=3 12 B5R0.3 FCC(Br)CBr 3889AE [0,0,0,0,0,0|3,0,0]=3 13 B5R0.3 N#CC(Br)CBr 3926AE [0,0,0,0,0,0|3,0,1]=4 14 B5R0.3 N\C(CCl)=N/O 0296AE [0,0,0,0,0,0|3,0,1]=4 15 B5R0.3 N\C(CO)=N\O 9010AE [0,0,0,0,0,0|2,1,1]=4 16 B4R0.1 BrCC(Br)Br X2956 [1,0,0,0,0,0|3,0,0]=4 17 B4R0.1 C#CC(C)Cl 6017AL [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 C=CC(C)C 7308AF [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 CC(N)C#N V7482 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 CC(S)CS 4476AL [1,0,0,0,0,0|0,0,0]=1 21 B4R0.1 CSC(C)C 8107AL [1,0,0,0,0,0|3,0,0]=4 22 B4R0.1 C\C(N)=N/O 5291AE [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 FC(Cl)CCl 3256AE [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 N=C(N)CO 6468AB [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 NCC(=O)O 7986AL [1,0,0,0,0,0|1,1,1]=4 26 B4R0.2 C=C=CCO 0432AQ [1,0,0,0,0,0|1,0,2]=4 27 B4R0.2 CCC=NO 0148AQ [1,0,0,0,0,0|2,0,1]=4 28 B4R0.2 CCCCF 8004AD [1,0,0,0,0,0|2,0,0]=3 29 B4R0.2 CCCNN 4415AE [1,0,0,0,0,0|3,0,0]=4 30 B4R0.2 CCCOC 4896AL [1,0,0,0,0,0|3,0,0]=4 31 B4R0.2 CCCON 6597AE [1,0,0,0,0,0|3,0,0]=4 32 B4R0.2 CCCSC U677 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.2 CCSCC E138 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.2 CSCCBr Y1764 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.2 N#CCCS 0102AP [1,0,0,0,0,0|1,0,1]=3 36 B4R0.2 NCCON 6473AB [1,0,0,0,0,0|3,0,0]=4 37 B4R0.2 NCCON 7871AA [1,0,0,0,0,0|3,0,0]=4 38 B6R0.1 C#CCC(O)CC 6781AL [0,1,0,0,0,0|2,1,0]=4 39 B6R0.1 CCC(=O)CSC K829 [0,1,0,0,0,0|1,1,1]=4 40 B6R0.1 CCC(O)CNN 2943AE [0,1,0,0,0,0|2,1,0]=4 41 B6R0.1 CCCC(Br)CC 3975AB [0,1,0,0,0,0|3,0,0]=4 42 B6R0.1 CCCC(C)CC 7810AF [0,1,0,0,0,0|3,0,0]=4 43 B6R0.1 CCCC(C)CO 1207AA [0,1,0,0,0,0|2,0,0]=3 44 B6R0.1 CCCC(O)CC 7557AF [0,1,0,0,0,0|2,1,0]=4 45 B6R0.1 CCC[C@@H](N)CO 2554AC [0,1,0,0,0,0|2,0,0]=3 46 B6R0.1 CCNC(C)CC 7145AD [0,1,0,0,0,0|3,0,0]=4 47 B6R0.1 CCNC(C)CO 8218AD [0,1,0,0,0,0|2,0,0]=3 48 B6R0.1 CCOC(C)CC 8956AL [0,1,0,0,0,0|3,0,0]=4 49 B6R0.1 CCOC(C)CN 0082AD [0,1,0,0,0,0|3,0,0]=4 50 B6R0.1 CC[C@H](C)CCO 4202AL [0,1,0,0,0,0|2,0,0]=3 51 B6R0.1 CNC(C)CCO 8891AD [0,1,0,0,0,0|3,0,0]=4 52 B6R0.1 CSC\C(N)=N\O 8012AC [0,1,0,0,0,0|2,0,1]=4 53 B6R0.1 OCC[C@@H](O)CO W7968 [0,1,0,0,0,0|0,2,0]=3 54 B6R0.1 O[C@H](CBr)CCBr 9809AB [0,1,0,0,0,0|2,1,0]=4 55 B6R0.3 CC(=O)C(N)CO 6844AC [0,1,0,0,0,0|1,1,1]=4 56 B6R0.3 CC(C)[C@H](N)CO 8725AA [0,1,0,0,0,0|2,0,0]=3 57 B6R0.3 CC(CS)C(=O)O Y3236 [0,1,0,0,0,0|1,0,1]=3 58 B6R0.3 CCC(=O)C(C)S 5675AL [0,1,0,0,0,0|1,1,1]=4 59 B6R0.3 CCC(C)C(C)C 5239AL [0,1,0,0,0,0|3,0,0]=4 60 B6R0.3 CCC(S)C(C)=O 9471AJ [0,1,0,0,0,0|1,0,2]=4 61 B6R0.3 CC[C@@H](C)C(=O)O 1204AL [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 CC[C@@H](Cl)C(=O)O 4152AL [0,1,0,0,0,0|2,0,1]=4 63 B6R0.3 CC[C@H](Cl)C(=O)O Z6043 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.3 C[C@@H](CN)C(=O)O 5862AB [0,1,0,0,0,0|2,0,1]=4 65 B6R0.3 NC(=O)C(N)CO 2131AB [0,1,0,0,0,0|1,1,1]=4 66 B6R0.3 NC[C@H](N)C(=O)O 0179AB [0,1,0,0,0,0|2,0,1]=4 67 B6R0.3 N[C@@H](CCl)C(=O)O Z5908 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.3 N[C@@H](CO)C(=O)O Z6084 [0,1,0,0,0,0|1,1,1]=4 69 B6R0.3 N[C@H](CCl)C(=O)O 5119AB [0,1,0,0,0,0|2,0,1]=4 70 B6R0.3 O=C(O)C(Br)CF 0454AQ [0,1,0,0,0,0|2,0,1]=4 71 B6R0.3 O=C(O)C(Cl)CO 0455AQ [0,1,0,0,0,0|1,1,1]=4 72 B6R0.3 O=C(O)C(O)CCl 2399AL [0,1,0,0,0,0|1,1,1]=4 73 B6R0.3 O=C([O-])C(O)CO 7310AL [0,1,0,0,0,0|0,2,1]=4 74 B6R0.8 CCC(C)(N)CC 1117AE [0,1,0,0,0,0|3,0,0]=4 75 B6R0.8 ClCC(Cl)(Cl)CCl S700 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.9 CCC(CC)NC 7289AJ [0,1,0,0,0,0|3,0,0]=4 77 B6R0.9 CCC(CC)NN 1078AD [0,1,0,0,0,0|3,0,0]=4 78 B6R0.9 CCC(CN)OC 8133AC [0,1,0,0,0,0|2,1,0]=4 79 B6R0.9 CCC(CN)OC X2088 [0,1,0,0,0,0|2,1,0]=4 80 B6R0.9 CCC(CO)OC 5682AL [0,1,0,0,0,0|1,1,0]=3 81 B6R1.2 CC1CCNC1 X9461 [0,0,0,1,0,0|3,0,0]=4 82 B6R1.2 CC1CCOC1 6124AL [0,0,0,1,0,0|2,0,0]=3 83 B6R1.2 CC1COCO1 6593AL [0,0,0,1,0,0|3,0,0]=4 84 B6R1.2 FC1CCCC1 7941AL [0,0,0,1,0,0|3,0,0]=4 85 B6R1.2 FC1CCNC1 W3697 [0,0,0,1,0,0|3,0,0]=4 86 B6R1.2 FC1CCNC1 X9172 [0,0,0,1,0,0|3,0,0]=4 87 B6R1.2 F[C@H]1CCNC1 9169AH [0,0,0,1,0,0|3,0,0]=4 88 B6R1.2 NC1CCOC1 W9158 [0,0,0,1,0,0|2,0,0]=3 89 B6R1.2 N[C@H]1CCNC1 N118 [0,0,0,1,0,0|3,0,0]=4 90 B6R1.2 N[C@H]1CCOC1 W4304 [0,0,0,1,0,0|2,0,0]=3 91 B6R1.2 OC1CNOC1 0177AF [0,0,0,1,0,0|1,1,0]=3 92 B6R1.2 O[C@H]1CCSC1 Y1948 [0,0,0,1,0,0|1,1,0]=3 93 B6R1.6 ClCC1COC1 2027AJ [0,0,0,1,0,0|2,0,0]=3 94 B6R1.6 NCC1CCN1 0858AA [0,0,0,1,0,0|3,0,0]=4 95 B6R1.6 NCC1CCN1 6521AH [0,0,0,1,0,0|3,0,0]=4 96 B6R1.6 NCC1CCO1 V8594 [0,0,0,1,0,0|2,1,0]=4 97 B6R1.6 NCC1CNC1 2747AA [0,0,0,1,0,0|3,0,0]=4 98 B6R1.6 NCC1COC1 W7450 [0,0,0,1,0,0|2,0,0]=3 99 B6R1.6 O=CC1COC1 5573AA [0,0,0,1,0,0|1,1,1]=4 100 B6R1.7 C[C@]1(CO)CO1 1288AL [0,0,0,1,0,0|1,1,0]=3 101 B3R0.1 CCCF 3973AE [2,0,0,0,0,0|1,0,0]=3 102 B3R0.1 NCCN 6791AA [2,0,0,0,0,0|2,0,0]=4 103 B3R0.1 NCCN 6876AF [2,0,0,0,0,0|2,0,0]=4 104 B3R0.1 NCCN 9393AJ [2,0,0,0,0,0|2,0,0]=4 105 B3R0.1 NCCN E395 [2,0,0,0,0,0|2,0,0]=4 106 B3R0.2 CN(C)N 3031AH [2,0,0,0,0,0|2,0,0]=4 107 B3R0.2 C[PH](C)=O 3279AL [2,0,0,0,0,0|1,1,0]=4 108 B3R0.2 C[S+](C)C 9165AJ [2,0,0,0,0,0|2,0,0]=4 109 B3R0.2 C[Sn](C)=O 6872AF [2,0,0,0,0,0|1,1,0]=4 110 B5R0.1 C#CCC(C)O 6664AL [1,1,0,0,0,0|1,1,0]=4 111 B5R0.1 C=C(C)CON 4430AJ [1,1,0,0,0,0|1,0,1]=4 112 B5R0.1 C=CCC(C)C 6595AL [1,1,0,0,0,0|2,0,0]=4 113 B5R0.1 C=CCC(C)O 7318AF [1,1,0,0,0,0|1,1,0]=4 114 B5R0.1 CC(Br)CC#N 6005AL [1,1,0,0,0,0|2,0,0]=4 115 B5R0.1 CC(C)CCCl 7326AF [1,1,0,0,0,0|2,0,0]=4 116 B5R0.1 CC(O)CON 3604AB [1,1,0,0,0,0|0,1,0]=3 117 B5R0.1 CCOC(C)C 7879AL [1,1,0,0,0,0|2,0,0]=4 118 B5R0.1 CCSC(C)C 7880AL [1,1,0,0,0,0|2,0,0]=4 119 B5R0.1 CNCC(C)C 8603AL [1,1,0,0,0,0|2,0,0]=4 120 B5R0.1 COC[C@H](C)O W4988 [1,1,0,0,0,0|0,1,0]=3 121 B5R0.1 C[C@H](N)CCO 3502AC [1,1,0,0,0,0|1,0,0]=3 122 B5R0.1 C\C(Cl)=C\CO X6578 [1,1,0,0,0,0|1,0,1]=4 123 B5R0.4 CCC(C)(Cl)Cl 5119AL [1,1,0,0,0,0|2,0,0]=4 124 B5R0.5 CC(Cl)C(Cl)Cl 7030AF [1,1,0,0,0,0|2,0,0]=4 125 B5R0.5 CC(N)C(C)O 7117AF [1,1,0,0,0,0|1,0,0]=3 126 B5R0.5 CC(O)C(=O)O Y1768 [1,1,0,0,0,0|0,1,1]=4 127 B5R0.2 C#CCCCBr 9466AL [1,1,0,0,0,0|2,0,0]=4 128 B5R0.2 C#CCCCI 0230AQ [1,1,0,0,0,0|2,0,0]=4 129 B5R0.2 C=CCCCN 7616AH [1,1,0,0,0,0|2,0,0]=4 130 B5R0.2 CC#CCCO 6150AL [1,1,0,0,0,0|1,0,1]=4 131 B5R0.2 CCCCOC 7303AL [1,1,0,0,0,0|1,0,0]=3 132 B5R0.2 CCCNCC 8554AL [1,1,0,0,0,0|2,0,0]=4 133 B5R0.2 CCCOCC 7892AL [1,1,0,0,0,0|2,0,0]=4 134 B5R0.2 CCCOCCl 4494AB [1,1,0,0,0,0|2,0,0]=4 135 B5R0.2 CCCSCC R576 [1,1,0,0,0,0|2,0,0]=4 136 B5R0.2 CCC\C=N\O 7272AF [1,1,0,0,0,0|1,0,1]=4 137 B5R0.2 CCOCCN 3903AD [1,1,0,0,0,0|2,0,0]=4 138 B5R0.2 COCCCI 9890AH [1,1,0,0,0,0|1,0,0]=3 139 B5R0.2 CSCCC#N 5452AE [1,1,0,0,0,0|1,0,1]=4 140 B5R0.2 ClCCOCCl 7247AA [1,1,0,0,0,0|2,0,0]=4 141 B5R0.2 OCC#CCCl 0022AQ [1,1,0,0,0,0|1,0,1]=4 142 B5R0.2 [C-]#[N+]CCOC V5938 [1,1,0,0,0,0|2,0,0]=4 143 B7R0.2 CC(CO)CN(C)C 0615AE [0,2,0,0,0,0|2,0,0]=4 144 B7R0.2 CCC(N)CC(=O)O 2363AL [0,2,0,0,0,0|2,0,0]=4 145 B7R0.2 CC[C@@H](N)CC(=O)O 9229AJ [0,2,0,0,0,0|2,0,0]=4 146 B7R0.2 CC[C@H](N)CC(=O)O 9250AJ [0,2,0,0,0,0|2,0,0]=4 147 B7R0.2 NCC(N)CC(=O)O 5843AA [0,2,0,0,0,0|2,0,0]=4 148 B7R0.3 CCCC[C@H](N)CO 7337AH [0,2,0,0,0,0|2,0,0]=4 149 B7R0.3 CCOCC(N)CC 8270AE [0,2,0,0,0,0|2,0,0]=4 150 B7R0.3 CCOCC(O)CN 1272AE [0,2,0,0,0,0|1,1,0]=4 151 B7R0.3 CC[C@H](C)CCCO 4203AL [0,2,0,0,0,0|2,0,0]=4 152 B7R0.3 COCO[C@@H](C)CO X7350 [0,2,0,0,0,0|1,1,0]=4 153 B7R0.3 CSCCC(N)CO 8517AA [0,2,0,0,0,0|1,0,0]=3 154 B7R0.5 COCC(N)C(C)C 9904AH [0,2,0,0,0,0|2,0,0]=4 155 B7R0.7 CCCC(C)CCO 6091AL [0,2,0,0,0,0|2,0,0]=4 156 B7R0.7 CCC[C@H](N)CCO 0636AC [0,2,0,0,0,0|2,0,0]=4 157 B7R0.10 OC(CCl)C(O)CCl 7787AL [0,2,0,0,0,0|1,1,0]=4 158 B7R0.10 OC[C@H](O)[C@@H](O)CO 8162AL [0,2,0,0,0,0|0,2,0]=4 159 B7R0.10 O[C@H](CS)[C@@H](O)CS 3591AH [0,2,0,0,0,0|0,1,0]=3 160 B7R0.11 COCC(C)(C)CN 9457AE [0,2,0,0,0,0|2,0,0]=4 161 B7R0.11 COCC(C)(C)CO Y5474 [0,2,0,0,0,0|1,1,0]=4 162 B7R0.12 CCN[C@@H](CC)CO 2889AC [0,2,0,0,0,0|2,0,0]=4 163 B7R0.14 CC(C)(C)[C@H](N)CO X9000 [0,2,0,0,0,0|2,0,0]=4 164 B7R0.14 CC(CO)C(F)(F)F 5962AB [0,2,0,0,0,0|2,0,0]=4 165 B7R0.18 NC(CO)(CO)CO 7819AH [0,2,0,0,0,0|0,2,0]=4 166 B5R1.2 IC1CNC1 2304AJ [1,0,0,1,0,0|2,0,0]=4 167 B5R1.2 NC1CSC1 V9418 [1,0,0,1,0,0|1,0,0]=3 168 B5R1.2 OC1CSC1 Z6583 [1,0,0,1,0,0|0,1,0]=3 169 B5R1.3 FCC1CO1 1377AQ [1,0,0,1,0,0|1,1,0]=4 170 B5R1.3 OCC1CO1 Y6562 [1,0,0,1,0,0|0,1,0]=3 171 B5R1.4 N[C@@H]1C[C@H]1N 3501AB [1,0,0,1,0,0|2,0,0]=4 172 B5R1.5 CC1(C)CN1 8787AD [1,0,0,1,0,0|2,0,0]=4 173 B5R1.5 CC1(C)CS1 8089AL [1,0,0,1,0,0|1,0,0]=3 174 B5R1.1 C1CNNC1 Z5309 [1,0,0,1,0,0|2,0,0]=4 175 B5R1.1 C1CNOC1 2460AE [1,0,0,1,0,0|1,0,0]=3 176 B5R1.1 C1CSCS1 0673AQ [1,0,0,1,0,0|2,0,0]=4 177 B7R1.1 BrCC1CCOC1 8390AA [0,1,0,1,0,0|2,0,0]=4 178 B7R1.1 CNC1CCOC1 Z5570 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.1 CN[C@@H]1CCOC1 2045AJ [0,1,0,1,0,0|2,0,0]=4 180 B7R1.1 CN[C@@H]1CCOC1 9048AH [0,1,0,1,0,0|2,0,0]=4 181 B7R1.1 N#CC1CCOC1 X2033 [0,1,0,1,0,0|2,0,0]=4 182 B7R1.1 NNC1CCOC1 4448AJ [0,1,0,1,0,0|2,0,0]=4 183 B7R1.1 OCC1CCNC1 W6601 [0,1,0,1,0,0|2,0,0]=4 184 B7R1.2 NC1CCC(O)C1 6561AA [0,1,0,1,0,0|2,0,0]=4 185 B7R1.2 N[C@H]1CC[C@@H](O)C1 5418AA [0,1,0,1,0,0|2,0,0]=4 186 B7R1.3 CC1CCOCO1 8171AJ [0,1,0,1,0,0|2,0,0]=4 187 B7R1.3 NC1CCCOC1 0386AC [0,1,0,1,0,0|2,0,0]=4 188 B7R1.4 ClC1CCOC1Cl 5221AL [0,1,0,1,0,0|2,0,0]=4 189 B7R1.4 NC1COCC1O 5780AA [0,1,0,1,0,0|1,1,0]=4 190 B7R1.4 NC1COCC1O 7148AA [0,1,0,1,0,0|1,1,0]=4 191 B7R1.4 NC1CSCC1O 0027AD [0,1,0,1,0,0|1,0,0]=3 192 B7R1.4 N[C@@H]1COC[C@H]1O 8700AH [0,1,0,1,0,0|1,1,0]=4 193 B7R1.4 N[C@H]1CCC[C@@H]1O 5744AC [0,1,0,1,0,0|2,0,0]=4 194 B7R1.4 N[C@H]1COC[C@@H]1O 4688AJ [0,1,0,1,0,0|1,1,0]=4 195 B7R1.4 O[C@H]1CCC[C@H]1O 0705AP [0,1,0,1,0,0|1,1,0]=4 196 B7R1.4 O[C@H]1CNC[C@@H]1O Z4539 [0,1,0,1,0,0|1,1,0]=4 197 B7R1.10 NC[C@H]1C[C@H](O)C1 2731AD [0,1,0,1,0,0|2,0,0]=4 198 B7R1.10 N[C@H]1C[C@@H](CO)C1 6981AA [0,1,0,1,0,0|2,0,0]=4 199 B7R1.10 O=C1CC(CO)C1 9616AA [0,1,0,1,0,0|1,1,0]=4 200 B7R1.22 NC(CO)C1CC1 X3745 [0,1,0,1,0,0|2,0,0]=4 201 B7R1.25 CC1(CCl)COC1 2252AL [0,1,0,1,0,0|2,0,0]=4 202 B7R1.25 CC1(CN)COC1 5827AA [0,1,0,1,0,0|2,0,0]=4 203 B7R1.25 NCC1(O)COC1 5575AA [0,1,0,1,0,0|1,1,0]=4 204 B7R1.23 OCC1CC1(F)F X8433 [0,1,0,1,0,0|2,0,0]=4 205 B7R1.29 NCC1(CO)CC1 3910AE [0,1,0,1,0,0|2,0,0]=4