0 B6R1.2 BrC1=CCCC1 29715 [0,0,0,0,0,0|2,0,1]=3 1 B6R1.2 BrC1=CSC=C1 5306 [0,0,0,0,0,0|1,0,3]=4 2 B6R1.2 BrC1=CSC=N1 4040 [0,0,0,0,0,0|2,0,2]=4 3 B6R1.2 BrC1=CSN=C1 12057 [0,0,0,0,0,0|2,0,2]=4 4 B6R1.2 BrC1=NSC=C1 12058 [0,0,0,0,0,0|2,0,2]=4 5 B6R1.2 BrC1CCOC1 26260 [0,0,0,0,0,0|1,1,1]=3 6 B6R1.2 CC1=CSC=C1 5565 [0,0,0,0,0,0|1,0,3]=4 7 B6R1.2 CC1=CSC=N1 23683 [0,0,0,0,0,0|2,0,2]=4 8 B6R1.2 CC1=NCCC1 9412 [0,0,0,0,0,0|3,0,0]=3 9 B6R1.2 CC1=NCCN1 10179 [0,0,0,0,0,0|4,0,0]=4 10 B6R1.2 CC1CCCN1 11112 [0,0,0,0,0,0|3,0,1]=4 11 B6R1.2 CC1CCCN1 9410 [0,0,0,0,0,0|3,0,1]=4 12 B6R1.2 CC1CCCO1 10841 [0,0,0,0,0,0|3,0,1]=4 13 B6R1.2 CC1CCCS1 12832 [0,0,0,0,0,0|3,0,1]=4 14 B6R1.2 CC1CCNC1 19859 [0,0,0,0,0,0|2,0,1]=3 15 B6R1.2 CN1CCCC1 11143 [0,0,0,0,0,0|3,0,0]=3 16 B6R1.2 C[C@@H]1CCCN1 11117 [0,0,0,0,0,0|3,0,1]=4 17 B6R1.2 C[C@@H]1CCCN1 15593 [0,0,0,0,0,0|3,0,1]=4 18 B6R1.2 C[C@H]1CCCN1 11115 [0,0,0,0,0,0|3,0,1]=4 19 B6R1.2 C[C@H]1CCCN1 15594 [0,0,0,0,0,0|3,0,1]=4 20 B6R1.2 ClC1=CSC=C1 5477 [0,0,0,0,0,0|1,0,3]=4 21 B6R1.2 F[C@H]1CCNC1 35776 [0,0,0,0,0,0|2,0,1]=3 22 B6R1.2 IC1=CSC=C1 16213 [0,0,0,0,0,0|1,0,3]=4 23 B6R1.2 NC1=CSC=C1 14847 [0,0,0,0,0,0|1,0,3]=4 24 B6R1.2 NC1=CSC=C1 25687 [0,0,0,0,0,0|1,0,3]=4 25 B6R1.2 NC1=NCCC1 32058 [0,0,0,0,0,0|3,0,0]=3 26 B6R1.2 NC1=NCCS1 17230 [0,0,0,0,0,0|4,0,0]=4 27 B6R1.2 NC1CCNC1 20096 [0,0,0,0,0,0|2,0,1]=3 28 B6R1.2 NC1CCNC1 30371 [0,0,0,0,0,0|2,0,1]=3 29 B6R1.2 NC1CCNC1 9196 [0,0,0,0,0,0|2,0,1]=3 30 B6R1.2 NC1CCOC1 20203 [0,0,0,0,0,0|1,1,1]=3 31 B6R1.2 NC1CCOC1 24733 [0,0,0,0,0,0|1,1,1]=3 32 B6R1.2 NN1CCCC1 4032 [0,0,0,0,0,0|3,0,0]=3 33 B6R1.2 NN1CCCC1 9801 [0,0,0,0,0,0|3,0,0]=3 34 B6R1.2 N[C@@H]1CCNC1 5728 [0,0,0,0,0,0|2,0,1]=3 35 B6R1.2 N[C@@H]1CCNC1 5730 [0,0,0,0,0,0|2,0,1]=3 36 B6R1.2 N[C@@H]1CCOC1 12612 [0,0,0,0,0,0|1,1,1]=3 37 B6R1.2 N[C@@H]1CCOC1 15496 [0,0,0,0,0,0|1,1,1]=3 38 B6R1.2 N[C@H]1CCNC1 11156 [0,0,0,0,0,0|2,0,1]=3 39 B6R1.2 N[C@H]1CCNC1 5729 [0,0,0,0,0,0|2,0,1]=3 40 B6R1.2 N[C@H]1CCOC1 15126 [0,0,0,0,0,0|1,1,1]=3 41 B6R1.2 O=C1C=CCC1 9803 [0,0,0,0,0,0|1,0,1]=2 42 B6R1.2 O=C1C=CCN1 23871 [0,0,0,0,0,0|2,0,1]=3 43 B6R1.2 O=C1C=CNN1 23624 [0,0,0,0,0,0|2,0,2]=4 44 B6R1.2 O=C1C=CON1 27643 [0,0,0,0,0,0|1,1,2]=4 45 B6R1.2 O=C1C=CSN1 20292 [0,0,0,0,0,0|1,0,2]=3 46 B6R1.2 O=C1CC=CC1 12654 [0,0,0,0,0,0|1,0,1]=2 47 B6R1.2 O=C1CC=NN1 23623 [0,0,0,0,0,0|2,0,1]=3 48 B6R1.2 O=C1CCCC1 30304 [0,0,0,0,0,0|1,0,0]=1 49 B6R1.2 O=C1CCCN1 19110 [0,0,0,0,0,0|2,0,0]=2 50 B6R1.2 O=C1CCNC1 21931 [0,0,0,0,0,0|1,0,0]=1 51 B6R1.2 O=C1CCOC1 15127 [0,0,0,0,0,0|0,1,0]=1 52 B6R1.2 O=C1CCSC1 5575 [0,0,0,0,0,0|0,0,0]=0 53 B6R1.2 O=C1CNCN1 23395 [0,0,0,0,0,0|2,0,0]=2 54 B6R1.2 O=C1NC=CN1 18114 [0,0,0,0,0,0|3,0,1]=4 55 B6R1.2 O=C1NCCO1 8624 [0,0,0,0,0,0|3,0,0]=3 56 B6R1.2 O=C1NCCS1 14582 [0,0,0,0,0,0|3,0,0]=3 57 B6R1.2 O=S1CCCC1 12544 [0,0,0,0,0,0|2,0,0]=2 58 B6R1.2 O=S1OCCO1 1901 [0,0,0,0,0,0|4,0,0]=4 59 B6R1.2 OC1=NNCC1 44776 [0,0,0,0,0,0|2,0,1]=3 60 B6R1.2 OC1CC=CC1 29044 [0,0,0,0,0,0|1,0,3]=4 61 B6R1.2 OC1CCCC1 20387 [0,0,0,0,0,0|1,0,2]=3 62 B6R1.2 OC1CCNC1 11118 [0,0,0,0,0,0|1,0,2]=3 63 B6R1.2 OC1CCNC1 17435 [0,0,0,0,0,0|1,0,2]=3 64 B6R1.2 O[C@@H]1CCNC1 7469 [0,0,0,0,0,0|1,0,2]=3 65 B6R1.2 O[C@@H]1CCOC1 11341 [0,0,0,0,0,0|0,1,2]=3 66 B6R1.2 O[C@@H]1CCOC1 7071 [0,0,0,0,0,0|0,1,2]=3 67 B6R1.2 O[C@H]1CCNC1 14064 [0,0,0,0,0,0|1,0,2]=3 68 B6R1.2 O[C@H]1CCNC1 15695 [0,0,0,0,0,0|1,0,2]=3 69 B6R1.2 O[C@H]1CCNC1 8981 [0,0,0,0,0,0|1,0,2]=3 70 B6R1.2 O[C@H]1CCOC1 16209 [0,0,0,0,0,0|0,1,2]=3 71 B6R1.2 S=C1CCCN1 20272 [0,0,0,0,0,0|2,1,0]=3 72 B6R1.2 S=C1NCCS1 14579 [0,0,0,0,0,0|3,1,0]=4 73 B5R1.1 C1=CCNC1 18771 [1,0,0,0,0,0|1,0,1]=3 74 B5R1.1 C1=CCNC1 29078 [1,0,0,0,0,0|1,0,1]=3 75 B5R1.1 C1=CCOC1 3987 [1,0,0,0,0,0|0,1,1]=3 76 B5R1.1 C1=COCC1 12854 [1,0,0,0,0,0|0,1,1]=3 77 B5R1.1 C1=CSC=C1 26881 [1,0,0,0,0,0|0,0,3]=4 78 B5R1.1 C1=CSN=C1 24709 [1,0,0,0,0,0|1,0,2]=4 79 B5R1.1 C1=NCCO1 24989 [1,0,0,0,0,0|1,1,1]=4 80 B5R1.1 C1=NCCO1 8622 [1,0,0,0,0,0|1,1,1]=4 81 B5R1.1 C1CCNC1 19143 [1,0,0,0,0,0|1,0,1]=3 82 B5R1.1 C1CCOC1 12766 [1,0,0,0,0,0|0,1,1]=3 83 B5R1.1 C1CSCN1 35964 [1,0,0,0,0,0|1,0,0]=2 84 B5R1.1 C1CSCN1 36265 [1,0,0,0,0,0|1,0,0]=2 85 B7R1.1 BrCC1CCCC1 3104 [0,1,0,0,0,0|2,0,1]=4 86 B7R1.1 BrCC1CCOC1 24395 [0,1,0,0,0,0|1,1,1]=4 87 B7R1.1 CCN1CCCC1 36488 [0,1,0,0,0,0|3,0,0]=4 88 B7R1.1 CNC1CCNC1 11207 [0,1,0,0,0,0|2,0,1]=4 89 B7R1.1 CNC1CCOC1 15123 [0,1,0,0,0,0|1,1,1]=4 90 B7R1.1 CNC1CCOC1 24384 [0,1,0,0,0,0|1,1,1]=4 91 B7R1.1 CN[C@@H]1CCNC1 11209 [0,1,0,0,0,0|2,0,1]=4 92 B7R1.1 CN[C@@H]1CCOC1 24382 [0,1,0,0,0,0|1,1,1]=4 93 B7R1.1 CN[C@@H]1CCOC1 24386 [0,1,0,0,0,0|1,1,1]=4 94 B7R1.1 CN[C@H]1CCNC1 11208 [0,1,0,0,0,0|2,0,1]=4 95 B7R1.1 CN[C@H]1CCOC1 24380 [0,1,0,0,0,0|1,1,1]=4 96 B7R1.1 CN[C@H]1CCOC1 24385 [0,1,0,0,0,0|1,1,1]=4 97 B7R1.1 COC1CCNC1 19858 [0,1,0,0,0,0|1,0,2]=4 98 B7R1.1 CO[C@@H]1CCNC1 14802 [0,1,0,0,0,0|1,0,2]=4 99 B7R1.1 CO[C@H]1CCNC1 14801 [0,1,0,0,0,0|1,0,2]=4 100 B7R1.1 N#CC1CCCC1 28731 [0,1,0,0,0,0|2,0,1]=4 101 B7R1.1 N#CC1CCNC1 23030 [0,1,0,0,0,0|2,0,1]=4 102 B7R1.1 N#CC1CCOC1 35991 [0,1,0,0,0,0|1,1,1]=4 103 B7R1.1 NCC1CCNC1 11185 [0,1,0,0,0,0|2,0,1]=4 104 B7R1.1 NC[C@@H]1CCNC1 11186 [0,1,0,0,0,0|2,0,1]=4 105 B7R1.1 NC[C@@H]1CCOC1 20493 [0,1,0,0,0,0|1,1,1]=4 106 B7R1.1 NC[C@H]1CCNC1 11187 [0,1,0,0,0,0|2,0,1]=4 107 B7R1.1 NC[C@H]1CCOC1 20502 [0,1,0,0,0,0|1,1,1]=4 108 B7R1.1 NNC1CCCC1 16307 [0,1,0,0,0,0|2,0,1]=4 109 B7R1.1 O=CC1=CSC=C1 5176 [0,1,0,0,0,0|0,0,3]=4 110 B7R1.1 O=CC1=CSC=N1 13812 [0,1,0,0,0,0|1,0,2]=4 111 B7R1.1 O=CC1CCCC1 27475 [0,1,0,0,0,0|1,0,1]=3 112 B7R1.1 O=CC1CCCO1 27177 [0,1,0,0,0,0|2,0,1]=4 113 B7R1.1 OCC1CCCC1 3097 [0,1,0,0,0,0|1,0,2]=4 114 B7R1.1 OCC1CCNC1 15733 [0,1,0,0,0,0|1,0,2]=4 115 B7R1.1 OCC1CCNC1 15883 [0,1,0,0,0,0|1,0,2]=4 116 B7R1.1 OCC1CCOC1 20510 [0,1,0,0,0,0|0,1,2]=4 117 B7R1.1 OC[C@@H]1CCNC1 18724 [0,1,0,0,0,0|1,0,2]=4 118 B7R1.1 OC[C@H]1CCNC1 18723 [0,1,0,0,0,0|1,0,2]=4 119 B7R1.2 CC1=CC(=O)CC1 25608 [0,1,0,0,0,0|1,0,1]=3 120 B7R1.2 CC1=CCC(=O)O1 16859 [0,1,0,0,0,0|2,0,1]=4 121 B7R1.2 CC1COC(=O)C1 35360 [0,1,0,0,0,0|2,0,0]=3 122 B7R1.2 CC1COC(=O)O1 27468 [0,1,0,0,0,0|3,0,0]=4 123 B7R1.2 CN1CCC(=O)C1 20342 [0,1,0,0,0,0|1,0,0]=2 124 B7R1.2 CN1CCC(N)C1 15706 [0,1,0,0,0,0|2,0,1]=4 125 B7R1.2 CN1CCC(O)C1 14117 [0,1,0,0,0,0|1,0,2]=4 126 B7R1.2 CN1CC[C@@H](O)C1 13969 [0,1,0,0,0,0|1,0,2]=4 127 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,1,0,0,0,0|2,0,0]=3 128 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,1,0,0,0,0|3,0,0]=4 129 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,1,0,0,0,0|3,0,0]=4 130 B7R1.2 NC1CNC(=O)C1 31656 [0,1,0,0,0,0|2,0,0]=3 131 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [0,1,0,0,0,0|1,0,2]=4 132 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [0,1,0,0,0,0|1,0,2]=4 133 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,1,0,0,0,0|2,0,0]=3 134 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [0,1,0,0,0,0|1,0,2]=4 135 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,1,0,0,0,0|2,0,0]=3 136 B7R1.2 O=C1C=C(O)CO1 21770 [0,1,0,0,0,0|2,0,1]=4 137 B7R1.2 O=C1C=CC(O)C1 27265 [0,1,0,0,0,0|1,0,1]=3 138 B7R1.2 O=C1C=CC(O)O1 25366 [0,1,0,0,0,0|2,0,1]=4 139 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,0,0,0|2,0,0]=3 140 B7R1.2 O=C1CCC(=O)N1 13765 [0,1,0,0,0,0|2,0,0]=3 141 B7R1.2 O=C1CCC(=O)O1 21337 [0,1,0,0,0,0|2,0,0]=3 142 B7R1.2 O=C1CSC(=O)N1 17487 [0,1,0,0,0,0|1,0,1]=3 143 B7R1.2 O=C1CSC(=S)N1 15741 [0,1,0,0,0,0|1,0,1]=3 144 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,1,0,0,0,0|2,0,0]=3 145 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,0,0,0|2,0,0]=3 146 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,1,0,0,0,0|2,0,0]=3 147 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,1,0,0,0,0|2,0,0]=3 148 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,0,0,0|2,0,0]=3 149 B7R1.4 BrC1=C(Br)CCC1 13714 [0,1,0,0,0,0|2,0,1]=4 150 B7R1.4 CC1CCNC1=O 18075 [0,1,0,0,0,0|2,0,0]=3 151 B7R1.4 CC1OCCC1=O 7120 [0,1,0,0,0,0|0,1,0]=2 152 B7R1.4 CC1OCCC1S 9972 [0,1,0,0,0,0|0,2,1]=4 153 B7R1.4 CN1CCCC1=O 17618 [0,1,0,0,0,0|2,0,0]=3 154 B7R1.4 F[C@@H]1CNC[C@H]1F 23640 [0,1,0,0,0,0|2,0,1]=4 155 B7R1.4 NC1CCOC1=O 6982 [0,1,0,0,0,0|2,0,0]=3 156 B7R1.4 NC1CCSC1=O 26584 [0,1,0,0,0,0|2,0,0]=3 157 B7R1.4 NN1CCCC1=O 26204 [0,1,0,0,0,0|2,0,0]=3 158 B7R1.4 N[C@@H]1CCC[C@H]1O 11874 [0,1,0,0,0,0|1,0,2]=4 159 B7R1.4 N[C@@H]1CCNC1=O 24096 [0,1,0,0,0,0|2,0,0]=3 160 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,1,0,0,0,0|2,0,0]=3 161 B7R1.4 N[C@@H]1CONC1=O 5763 [0,1,0,0,0,0|1,1,0]=3 162 B7R1.4 N[C@H]1CCC[C@@H]1O 27232 [0,1,0,0,0,0|1,0,2]=4 163 B7R1.4 N[C@H]1CCOC1=O 13830 [0,1,0,0,0,0|2,0,0]=3 164 B7R1.4 O=C1NCC[C@@H]1O 26213 [0,1,0,0,0,0|2,0,0]=3 165 B7R1.4 O=C1OCCC1Br 10714 [0,1,0,0,0,0|2,0,0]=3 166 B7R1.4 O[C@H]1COC[C@H]1O 14164 [0,1,0,0,0,0|0,1,2]=4 167 B7R1.14 CC1(O)CCCC1 29357 [0,1,0,0,0,0|1,0,2]=4 168 B7R1.14 C[Si]1(C)CCCC1 28986 [0,1,0,0,0,0|2,1,0]=4 169 B7R1.14 FC1(F)CCNC1 9358 [0,1,0,0,0,0|2,0,1]=4 170 B7R1.14 O=S1(=O)CCCC1 35244 [0,1,0,0,0,0|2,0,0]=3 171 B7R1.14 O=S1(=O)CCCN1 23887 [0,1,0,0,0,0|3,0,0]=4 172 B7R1.14 O=S1(=O)CCCO1 25432 [0,1,0,0,0,0|3,0,0]=4 173 B5R0.1 CC#CC(=O)O 16226 [0,0,1,0,0,0|2,0,1]=4 174 B5R0.1 CC(=O)NCO 11062 [0,0,1,0,0,0|1,1,0]=3 175 B5R0.1 CC(=O)\C=N\O 13359 [0,0,1,0,0,0|1,1,1]=4 176 B5R0.1 CC(=O)\C=N\O 31878 [0,0,1,0,0,0|1,1,1]=4 177 B5R0.1 CC(Br)CCBr 3866 [0,0,1,0,0,0|2,0,1]=4 178 B5R0.1 CC(C)=CCBr 35170 [0,0,1,0,0,0|2,0,1]=4 179 B5R0.1 CC(C)CCI 3950 [0,0,1,0,0,0|2,0,1]=4 180 B5R0.1 CC(N)CCO 29198 [0,0,1,0,0,0|1,1,1]=4 181 B5R0.1 CCCC(=N)N 16315 [0,0,1,0,0,0|3,0,0]=4 182 B5R0.1 CCCC(=O)Cl 13241 [0,0,1,0,0,0|2,0,0]=3 183 B5R0.1 CCCC(C)N 26317 [0,0,1,0,0,0|2,0,1]=4 184 B5R0.1 CCC[C@@H](C)O 6721 [0,0,1,0,0,0|1,0,2]=4 185 B5R0.1 CCC[C@H](C)O 6719 [0,0,1,0,0,0|1,0,2]=4 186 B5R0.1 CCOC(C)=N 2020 [0,0,1,0,0,0|3,0,0]=4 187 B5R0.1 CCSC(C)=S 12459 [0,0,1,0,0,0|2,1,0]=4 188 B5R0.1 CN(C)CCS 35662 [0,0,1,0,0,0|2,0,0]=3 189 B5R0.1 CNCC(=O)O 10995 [0,0,1,0,0,0|2,0,0]=3 190 B5R0.1 COCC(C)O 1904 [0,0,1,0,0,0|0,1,2]=4 191 B5R0.1 COC[C@@H](C)O 6714 [0,0,1,0,0,0|0,1,2]=4 192 B5R0.1 COC[C@H](C)O 6715 [0,0,1,0,0,0|0,1,2]=4 193 B5R0.1 C[C@@H](O)CCO 6724 [0,0,1,0,0,0|0,1,2]=4 194 B5R0.1 C[C@H](O)CCO 6722 [0,0,1,0,0,0|0,1,2]=4 195 B5R0.1 N#CCC(=O)O 20139 [0,0,1,0,0,0|2,0,1]=4 196 B5R0.1 NCCC(=O)O 10996 [0,0,1,0,0,0|2,0,0]=3 197 B5R0.1 NCCC(N)=O 18936 [0,0,1,0,0,0|2,0,0]=3 198 B5R0.1 O=C(Cl)CCBr 31904 [0,0,1,0,0,0|2,0,0]=3 199 B5R0.1 O=C(Cl)CCCl 13691 [0,0,1,0,0,0|2,0,0]=3 200 B5R0.1 O=C(O)CCCl 13689 [0,0,1,0,0,0|2,0,0]=3 201 B5R0.1 O=C(O)CCO 12598 [0,0,1,0,0,0|1,1,0]=3 202 B5R0.1 O=C(O)CCS 36422 [0,0,1,0,0,0|1,0,0]=2 203 B5R0.1 O=[N+]([O-])CCO 14208 [0,0,1,0,0,0|2,1,0]=4 204 B5R0.2 C#CCCCC 13057 [0,0,1,0,0,0|2,0,1]=4 205 B5R0.2 CCCCCI 3960 [0,0,1,0,0,0|2,0,1]=4 206 B5R0.2 CCCNCC 10270 [0,0,1,0,0,0|2,0,1]=4 207 B5R0.2 CCOCCBr 12476 [0,0,1,0,0,0|1,1,1]=4 208 B5R0.2 CCOCCCl 1932 [0,0,1,0,0,0|1,1,1]=4 209 B5R0.2 CNCCCN 26279 [0,0,1,0,0,0|2,0,1]=4 210 B5R0.2 CNCCCO 30456 [0,0,1,0,0,0|1,0,2]=4 211 B5R0.2 CNCCNC 31976 [0,0,1,0,0,0|3,0,0]=4 212 B5R0.2 COCCC#N 24839 [0,0,1,0,0,0|1,1,1]=4 213 B5R0.2 COCCC=O 24309 [0,0,1,0,0,0|0,1,0]=2 214 B5R0.2 COCCCBr 11240 [0,0,1,0,0,0|1,1,1]=4 215 B5R0.2 COCCCCl 18632 [0,0,1,0,0,0|1,1,1]=4 216 B5R0.2 COCCCN 16804 [0,0,1,0,0,0|1,1,1]=4 217 B5R0.2 COCCCO 1936 [0,0,1,0,0,0|0,1,2]=4 218 B5R0.2 COCCOC 18652 [0,0,1,0,0,0|2,1,0]=4 219 B5R0.3 C#CC(=O)OC 13736 [0,0,1,0,0,0|2,0,1]=4 220 B5R0.3 C=CC(=O)CBr 13741 [0,0,1,0,0,0|1,0,2]=4 221 B5R0.3 C=CC(=O)CO 32353 [0,0,1,0,0,0|0,1,2]=4 222 B5R0.3 CCC(N)CO 14779 [0,0,1,0,0,0|1,1,1]=4 223 B5R0.3 CCP(Cl)CC 6480 [0,0,1,0,0,0|3,0,0]=4 224 B5R0.3 CC[C@@H](O)CO 14093 [0,0,1,0,0,0|0,1,2]=4 225 B5R0.3 CC[C@H](C)CN 16256 [0,0,1,0,0,0|2,0,1]=4 226 B5R0.3 CC[C@H](O)CO 14096 [0,0,1,0,0,0|0,1,2]=4 227 B5R0.3 COC(=O)CN 10899 [0,0,1,0,0,0|2,0,0]=3 228 B5R0.3 COC(=O)CS 10788 [0,0,1,0,0,0|1,0,0]=2 229 B5R0.3 COC(=O)NN 17404 [0,0,1,0,0,0|3,0,0]=4 230 B5R0.3 O=C(CO)CO 4053 [0,0,1,0,0,0|1,1,0]=3 231 B7R2.13 C1NCC2CC12 18421 [0,0,0,1,0,0|2,0,1]=4 232 B7R2.13 C1OCC2OC12 26470 [0,0,0,1,0,0|0,1,2]=4 233 B5R1.2 BrC1COC1 35713 [0,0,0,0,1,0|1,1,1]=4 234 B5R1.2 FC1CNC1 10162 [0,0,0,0,1,0|2,0,1]=4 235 B5R1.2 FC1CNC1 24864 [0,0,0,0,1,0|2,0,1]=4 236 B5R1.2 IC1COC1 29373 [0,0,0,0,1,0|1,1,1]=4 237 B5R1.2 NC1CCC1 11047 [0,0,0,0,1,0|1,0,1]=3 238 B5R1.2 NC1CCC1 35736 [0,0,0,0,1,0|1,0,1]=3 239 B5R1.2 NC1COC1 20414 [0,0,0,0,1,0|1,1,1]=4 240 B5R1.2 O=C1CCC1 9021 [0,0,0,0,1,0|0,0,0]=1 241 B5R1.2 O=C1CCO1 2546 [0,0,0,0,1,0|0,1,0]=2 242 B5R1.2 O=C1COC1 15880 [0,0,0,0,1,0|0,1,0]=2 243 B5R1.2 O=C1CSC1 25389 [0,0,0,0,1,0|0,0,0]=1 244 B5R1.2 OC1CCC1 27295 [0,0,0,0,1,0|0,0,2]=3 245 B5R1.2 OC1CNC1 10157 [0,0,0,0,1,0|1,0,2]=4 246 B5R1.2 OC1CNC1 12930 [0,0,0,0,1,0|1,0,2]=4 247 B5R1.2 OC1COC1 17367 [0,0,0,0,1,0|0,1,2]=4 248 B7R1.3 BrC1=CCCCC1 29716 [0,0,0,0,0,1|2,0,0]=3 249 B7R1.3 BrC1CCCCN1 6734 [0,0,0,0,0,1|2,0,1]=4 250 B7R1.3 BrC1CCCNC1 6733 [0,0,0,0,0,1|2,0,1]=4 251 B7R1.3 BrC1CCNCC1 9060 [0,0,0,0,0,1|2,0,1]=4 252 B7R1.3 BrC1CCOCC1 13108 [0,0,0,0,0,1|1,1,1]=4 253 B7R1.3 CC1CCCCN1 7704 [0,0,0,0,0,1|2,0,1]=4 254 B7R1.3 CC1CCCNC1 7705 [0,0,0,0,0,1|2,0,1]=4 255 B7R1.3 CC1CCNCC1 7707 [0,0,0,0,0,1|2,0,1]=4 256 B7R1.3 CC1CNCCN1 8560 [0,0,0,0,0,1|2,0,1]=4 257 B7R1.3 CC1CNCCO1 14222 [0,0,0,0,0,1|2,0,1]=4 258 B7R1.3 CC1COCCN1 14221 [0,0,0,0,0,1|1,1,1]=4 259 B7R1.3 CC1COCCN1 17245 [0,0,0,0,0,1|1,1,1]=4 260 B7R1.3 CN1CCCCC1 7703 [0,0,0,0,0,1|3,0,0]=4 261 B7R1.3 CN1CCNCC1 15033 [0,0,0,0,0,1|3,0,0]=4 262 B7R1.3 CN1CCNCC1 8561 [0,0,0,0,0,1|3,0,0]=4 263 B7R1.3 CN1CCOCC1 17627 [0,0,0,0,0,1|2,1,0]=4 264 B7R1.3 CN1CCOCC1 18300 [0,0,0,0,0,1|2,1,0]=4 265 B7R1.3 C[C@@H]1CCCCN1 14248 [0,0,0,0,0,1|2,0,1]=4 266 B7R1.3 C[C@@H]1CNCCN1 13111 [0,0,0,0,0,1|2,0,1]=4 267 B7R1.3 C[C@@H]1CNCCN1 15034 [0,0,0,0,0,1|2,0,1]=4 268 B7R1.3 C[C@@H]1CNCCO1 15013 [0,0,0,0,0,1|2,0,1]=4 269 B7R1.3 C[C@@H]1CNCCO1 17029 [0,0,0,0,0,1|2,0,1]=4 270 B7R1.3 C[C@@H]1COCCN1 11363 [0,0,0,0,0,1|1,1,1]=4 271 B7R1.3 C[C@@H]1COCCN1 17244 [0,0,0,0,0,1|1,1,1]=4 272 B7R1.3 C[C@H]1CCCCN1 15597 [0,0,0,0,0,1|2,0,1]=4 273 B7R1.3 C[C@H]1CNCCN1 15035 [0,0,0,0,0,1|2,0,1]=4 274 B7R1.3 C[C@H]1CNCCO1 11359 [0,0,0,0,0,1|2,0,1]=4 275 B7R1.3 C[C@H]1CNCCO1 17028 [0,0,0,0,0,1|2,0,1]=4 276 B7R1.3 C[C@H]1COCCN1 11364 [0,0,0,0,0,1|1,1,1]=4 277 B7R1.3 C[C@H]1COCCN1 17226 [0,0,0,0,0,1|1,1,1]=4 278 B7R1.3 ClC1CCCCN1 6738 [0,0,0,0,0,1|2,0,1]=4 279 B7R1.3 ClC1CCNCC1 30446 [0,0,0,0,0,1|2,0,1]=4 280 B7R1.3 ClC1CCNCC1 6744 [0,0,0,0,0,1|2,0,1]=4 281 B7R1.3 ClC1CCOCC1 36112 [0,0,0,0,0,1|1,1,1]=4 282 B7R1.3 FC1CCCNC1 24370 [0,0,0,0,0,1|2,0,1]=4 283 B7R1.3 FC1CCNCC1 44985 [0,0,0,0,0,1|2,0,1]=4 284 B7R1.3 F[C@@H]1CCCNC1 24371 [0,0,0,0,0,1|2,0,1]=4 285 B7R1.3 F[C@H]1CCCNC1 24372 [0,0,0,0,0,1|2,0,1]=4 286 B7R1.3 IC1CCOCC1 44921 [0,0,0,0,0,1|1,1,1]=4 287 B7R1.3 NC1CCCCN1 6729 [0,0,0,0,0,1|2,0,1]=4 288 B7R1.3 NC1CCCNC1 6731 [0,0,0,0,0,1|2,0,1]=4 289 B7R1.3 NC1CCCNC1 6755 [0,0,0,0,0,1|2,0,1]=4 290 B7R1.3 NC1CCCOC1 20424 [0,0,0,0,0,1|1,1,1]=4 291 B7R1.3 NC1CCNCC1 6727 [0,0,0,0,0,1|2,0,1]=4 292 B7R1.3 NC1CCNCC1 7722 [0,0,0,0,0,1|2,0,1]=4 293 B7R1.3 NC1CCOCC1 22240 [0,0,0,0,0,1|1,1,1]=4 294 B7R1.3 NC1CCOCC1 26069 [0,0,0,0,0,1|1,1,1]=4 295 B7R1.3 NC1CCOCC1 9558 [0,0,0,0,0,1|1,1,1]=4 296 B7R1.3 NC1CCOCC1 9675 [0,0,0,0,0,1|1,1,1]=4 297 B7R1.3 NC1CCSCC1 18748 [0,0,0,0,0,1|1,0,1]=3 298 B7R1.3 NN1CCCCC1 23024 [0,0,0,0,0,1|3,0,0]=4 299 B7R1.3 NN1CCCCC1 23261 [0,0,0,0,0,1|3,0,0]=4 300 B7R1.3 NN1CCOCC1 14486 [0,0,0,0,0,1|2,1,0]=4 301 B7R1.3 N[C@@H]1CCCNC1 3013 [0,0,0,0,0,1|2,0,1]=4 302 B7R1.3 N[C@@H]1CCCOC1 19625 [0,0,0,0,0,1|1,1,1]=4 303 B7R1.3 N[C@@H]1CCCOC1 22289 [0,0,0,0,0,1|1,1,1]=4 304 B7R1.3 N[C@H]1CCCNC1 11476 [0,0,0,0,0,1|2,0,1]=4 305 B7R1.3 N[C@H]1CCCOC1 19623 [0,0,0,0,0,1|1,1,1]=4 306 B7R1.3 N[C@H]1CCCOC1 22290 [0,0,0,0,0,1|1,1,1]=4 307 B7R1.3 O=C1CCCCN1 16892 [0,0,0,0,0,1|1,0,0]=2 308 B7R1.3 O=C1CCCCO1 20208 [0,0,0,0,0,1|1,0,0]=2 309 B7R1.3 O=C1CCCNC1 24362 [0,0,0,0,0,1|1,0,0]=2 310 B7R1.3 O=C1CCCNC1 26624 [0,0,0,0,0,1|1,0,0]=2 311 B7R1.3 O=C1CCCOC1 15125 [0,0,0,0,0,1|0,1,0]=2 312 B7R1.3 O=C1CCCOC1 19912 [0,0,0,0,0,1|0,1,0]=2 313 B7R1.3 O=C1CCNCC1 6789 [0,0,0,0,0,1|1,0,0]=2 314 B7R1.3 O=C1CCNCC1 7756 [0,0,0,0,0,1|1,0,0]=2 315 B7R1.3 O=C1CCOCC1 9557 [0,0,0,0,0,1|0,1,0]=2 316 B7R1.3 O=C1CCSCC1 18603 [0,0,0,0,0,1|0,0,0]=1 317 B7R1.3 O=C1CNCCN1 23093 [0,0,0,0,0,1|1,0,0]=2 318 B7R1.3 O=C1CNCCN1 8557 [0,0,0,0,0,1|1,0,0]=2 319 B7R1.3 O=C1CNCCO1 27815 [0,0,0,0,0,1|1,0,0]=2 320 B7R1.3 O=C1COCCN1 25157 [0,0,0,0,0,1|0,1,0]=2 321 B7R1.3 O=C1COCCO1 14989 [0,0,0,0,0,1|0,1,0]=2 322 B7R1.3 O=C1NCCCN1 12422 [0,0,0,0,0,1|2,0,0]=3 323 B7R1.3 O=S1OCCCO1 21949 [0,0,0,0,0,1|3,0,0]=4 324 B7R1.3 OC1CCCCN1 6787 [0,0,0,0,0,1|1,0,2]=4 325 B7R1.3 OC1CCCNC1 6782 [0,0,0,0,0,1|1,0,2]=4 326 B7R1.3 OC1CCCNC1 6818 [0,0,0,0,0,1|1,0,2]=4 327 B7R1.3 OC1CCCOC1 20064 [0,0,0,0,0,1|0,1,2]=4 328 B7R1.3 OC1CCNCC1 6780 [0,0,0,0,0,1|1,0,2]=4 329 B7R1.3 OC1CCNCC1 7714 [0,0,0,0,0,1|1,0,2]=4 330 B7R1.3 OC1CCOCC1 10170 [0,0,0,0,0,1|0,1,2]=4 331 B7R1.3 O[C@@H]1CCCNC1 11310 [0,0,0,0,0,1|1,0,2]=4 332 B7R1.3 O[C@@H]1CCCNC1 24363 [0,0,0,0,0,1|1,0,2]=4 333 B7R1.3 O[C@@H]1CCCOC1 24398 [0,0,0,0,0,1|0,1,2]=4 334 B7R1.3 O[C@H]1CCCNC1 11309 [0,0,0,0,0,1|1,0,2]=4 335 B7R1.3 O[C@H]1CCCNC1 24364 [0,0,0,0,0,1|1,0,2]=4 336 B7R1.3 O[C@H]1CCCOC1 24399 [0,0,0,0,0,1|0,1,2]=4 337 B4R0.1 C#CC(C)=O 2024 [1,0,1,0,0,0|0,0,2]=4 338 B4R0.1 C=C(C)CCl 20429 [1,0,1,0,0,0|2,0,0]=4 339 B4R0.1 CC(=O)CBr 24199 [1,0,1,0,0,0|1,0,0]=3 340 B4R0.1 CC=C(C)C 2026 [1,0,1,0,0,0|1,0,1]=4 341 B4R0.1 CCC(C)Br 3753 [1,0,1,0,0,0|1,0,1]=4 342 B4R0.1 CCC(C)I 3940 [1,0,1,0,0,0|1,0,1]=4 343 B4R0.1 CCC(C)O 6718 [1,0,1,0,0,0|0,0,2]=4 344 B4R0.1 CCC([NH-])=O 10938 [1,0,1,0,0,0|1,0,0]=3 345 B4R0.1 CCN(C)C 10322 [1,0,1,0,0,0|2,0,0]=4 346 B4R0.1 CCS(=O)[O-] 24643 [1,0,1,0,0,0|1,1,0]=4 347 B4R0.1 CC[C@@H](C)N 6741 [1,0,1,0,0,0|1,0,1]=4 348 B4R0.1 CC[C@@H](C)O 6717 [1,0,1,0,0,0|0,0,2]=4 349 B4R0.1 CC[C@H](C)N 6743 [1,0,1,0,0,0|1,0,1]=4 350 B4R0.1 COC(C)=N 2122 [1,0,1,0,0,0|1,1,0]=4 351 B4R0.1 CSC(=N)N 20041 [1,0,1,0,0,0|2,0,0]=4 352 B4R0.1 C\C=C(/C)Br 29073 [1,0,1,0,0,0|1,0,1]=4 353 B4R0.1 NC(=O)CBr 31995 [1,0,1,0,0,0|2,0,0]=4 354 B4R0.1 NC(=O)CI 12542 [1,0,1,0,0,0|2,0,0]=4 355 B4R0.1 NCC(=O)O 18924 [1,0,1,0,0,0|1,1,0]=4 356 B4R0.1 NCC(=O)[O-] 26210 [1,0,1,0,0,0|1,1,0]=4 357 B4R0.1 NCC(=O)[O-] 9921 [1,0,1,0,0,0|1,1,0]=4 358 B4R0.1 NCC(N)=O 13019 [1,0,1,0,0,0|2,0,0]=4 359 B4R0.1 O=C(Cl)CBr 24880 [1,0,1,0,0,0|2,0,0]=4 360 B4R0.1 O=C(O)CBr 13144 [1,0,1,0,0,0|1,1,0]=4 361 B4R0.2 C=CCCN 10268 [1,0,1,0,0,0|1,0,1]=4 362 B4R0.2 C=CCCN 36002 [1,0,1,0,0,0|1,0,1]=4 363 B4R0.2 C=CCCO 18909 [1,0,1,0,0,0|0,1,1]=4 364 B4R0.2 C=COCC 18645 [1,0,1,0,0,0|0,1,1]=4 365 B4R0.2 CCCCBr 3752 [1,0,1,0,0,0|1,0,1]=4 366 B4R0.2 CCCCI 3939 [1,0,1,0,0,0|1,0,1]=4 367 B4R0.2 CCN=C=O 18636 [1,0,1,0,0,0|1,0,1]=4 368 B4R0.2 CCNCC 14036 [1,0,1,0,0,0|1,0,1]=4 369 B4R0.2 CCNCC 17237 [1,0,1,0,0,0|1,0,1]=4 370 B4R0.2 CCOCCl 18683 [1,0,1,0,0,0|1,1,0]=4 371 B4R0.2 CC[B+]CC 26091 [1,0,1,0,0,0|1,0,1]=4 372 B4R0.2 CNCCCl 35179 [1,0,1,0,0,0|2,0,0]=4 373 B4R0.2 CNCCN 4020 [1,0,1,0,0,0|2,0,0]=4 374 B4R0.2 COCCBr 2138 [1,0,1,0,0,0|1,1,0]=4 375 B4R0.2 COCCCl 1911 [1,0,1,0,0,0|1,1,0]=4 376 B4R0.2 COCCO 35138 [1,0,1,0,0,0|0,1,1]=4 377 B4R0.2 CSCCCl 35891 [1,0,1,0,0,0|1,0,0]=3 378 B4R0.2 CSCCN 19131 [1,0,1,0,0,0|1,0,0]=3 379 B4R0.2 CSCCO 10846 [1,0,1,0,0,0|0,0,1]=3 380 B4R0.2 C\C=C\CC 19602 [1,0,1,0,0,0|1,0,1]=4 381 B4R0.2 C\C=C\CO 21075 [1,0,1,0,0,0|0,1,1]=4 382 B4R0.2 N#CCC=O 18435 [1,0,1,0,0,0|1,0,1]=4 383 B6R0.1 CC#CC(=O)OC 12783 [0,1,1,0,0,0|1,0,1]=4 384 B6R0.1 CCOC(=O)CF 23757 [0,1,1,0,0,0|2,0,0]=4 385 B6R0.1 CCOC(=O)CN 10926 [0,1,1,0,0,0|2,0,0]=4 386 B6R0.1 CC\C=C(/C)C=O 36081 [0,1,1,0,0,0|1,0,1]=4 387 B6R0.1 CNCC(=O)OC 10901 [0,1,1,0,0,0|1,0,0]=3 388 B6R0.1 COC(=O)CCBr 19970 [0,1,1,0,0,0|1,0,0]=3 389 B6R0.1 COC(=O)CCN 10900 [0,1,1,0,0,0|1,0,0]=3 390 B6R0.1 O=C(CBr)CCBr 35308 [0,1,1,0,0,0|1,0,0]=3 391 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [0,1,1,0,0,0|1,0,1]=4 392 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,1,1,0,0,0|1,0,1]=4 393 B6R0.2 CC(O)CC(=O)O 13860 [0,1,1,0,0,0|1,1,0]=4 394 B6R0.2 CN(C)CC(=O)O 21520 [0,1,1,0,0,0|2,0,0]=4 395 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,1,1,0,0,0|2,0,0]=4 396 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,1,1,0,0,0|2,0,0]=4 397 B6R0.3 CC(CN)C(=O)O 21922 [0,1,1,0,0,0|2,0,0]=4 398 B6R0.3 CC(CN)C(=O)O 30383 [0,1,1,0,0,0|2,0,0]=4 399 B6R0.3 CCC(Br)C(=O)O 14564 [0,1,1,0,0,0|2,0,0]=4 400 B6R0.3 CCC(N)C(=O)O 27168 [0,1,1,0,0,0|2,0,0]=4 401 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,1,1,0,0,0|2,0,0]=4 402 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,1,1,0,0,0|2,0,0]=4 403 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,1,1,0,0,0|2,0,0]=4 404 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,1,1,0,0,0|2,0,0]=4 405 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,1,1,0,0,0|2,0,0]=4 406 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,1,0,0,0|2,0,0]=4 407 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,1,0,0,0|2,0,0]=4 408 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,1,1,0,0,0|2,0,0]=4 409 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,1,1,0,0,0|2,0,0]=4 410 B6R0.3 CC[C@H](N)C(N)=O 28166 [0,1,1,0,0,0|2,0,0]=4 411 B6R0.3 CC[C@H](N)C(N)=O 5725 [0,1,1,0,0,0|2,0,0]=4 412 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,1,1,0,0,0|2,0,0]=4 413 B6R0.3 CN[C@@H](C)C(=O)O 24906 [0,1,1,0,0,0|2,0,0]=4 414 B6R0.3 COC(=O)C(C)=O 35415 [0,1,1,0,0,0|0,1,1]=4 415 B6R0.3 CON(C)C(C)=O 12775 [0,1,1,0,0,0|1,1,0]=4 416 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,1,1,0,0,0|1,1,0]=4 417 B6R0.3 NC(=O)[C@@H](N)CO 26034 [0,1,1,0,0,0|1,1,0]=4 418 B6R0.3 NC(CO)C(=O)O 11003 [0,1,1,0,0,0|1,1,0]=4 419 B6R0.3 NC(CS)C(=O)O 12372 [0,1,1,0,0,0|1,0,0]=3 420 B6R0.3 NCC(N)C(=O)O 13822 [0,1,1,0,0,0|2,0,0]=4 421 B6R0.3 NCC(O)C(=O)O 23947 [0,1,1,0,0,0|2,0,0]=4 422 B6R0.3 NC[C@@H](N)C(=O)O 13823 [0,1,1,0,0,0|2,0,0]=4 423 B6R0.3 NC[C@H](N)C(=O)O 13356 [0,1,1,0,0,0|2,0,0]=4 424 B6R0.3 NC[C@H](N)C(=O)O 13818 [0,1,1,0,0,0|2,0,0]=4 425 B6R0.3 NC[C@H](O)C(=O)O 26012 [0,1,1,0,0,0|2,0,0]=4 426 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,1,1,0,0,0|1,1,0]=4 427 B6R0.3 N[C@@H](CS)C(=O)O 19006 [0,1,1,0,0,0|1,0,0]=3 428 B6R0.3 N[C@@H](CS)C(=O)O 19010 [0,1,1,0,0,0|1,0,0]=3 429 B6R0.3 N[C@@H](CS)C(=O)O 23844 [0,1,1,0,0,0|1,0,0]=3 430 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,1,1,0,0,0|1,1,0]=4 431 B6R0.3 N[C@H](CS)C(=O)O 12314 [0,1,1,0,0,0|1,0,0]=3 432 B6R0.3 N[C@H](CS)C(=O)O 16838 [0,1,1,0,0,0|1,0,0]=3 433 B6R0.3 N[C@H](CS)C(=O)O 23177 [0,1,1,0,0,0|1,0,0]=3 434 B6R0.3 N[C@H](CS)C(=O)O 29024 [0,1,1,0,0,0|1,0,0]=3 435 B6R0.4 C#CCCC(=O)O 32190 [0,1,1,0,0,0|2,0,0]=4 436 B6R0.4 C=C(C)CNCC 10272 [0,1,1,0,0,0|2,0,0]=4 437 B6R0.4 C=CCCC(=O)O 20009 [0,1,1,0,0,0|2,0,0]=4 438 B6R0.4 CC(=O)CCCCl 17207 [0,1,1,0,0,0|1,0,0]=3 439 B6R0.4 CC(=O)NCCN 19141 [0,1,1,0,0,0|1,0,0]=3 440 B6R0.4 CC(=O)OCCBr 19081 [0,1,1,0,0,0|1,0,0]=3 441 B6R0.4 CCCCC(=O)Cl 21358 [0,1,1,0,0,0|2,0,0]=4 442 B6R0.4 CCCCC(=O)[O-] 27064 [0,1,1,0,0,0|2,0,0]=4 443 B6R0.4 CCNCC(=O)O 23122 [0,1,1,0,0,0|2,0,0]=4 444 B6R0.4 CC\C=C\C(C)=O 32068 [0,1,1,0,0,0|1,0,1]=4 445 B6R0.4 CO\C=C\C(C)=O 28206 [0,1,1,0,0,0|0,1,1]=4 446 B6R0.4 O=C(Cl)CCCCl 32347 [0,1,1,0,0,0|2,0,0]=4 447 B6R0.4 O=C(O)CCCBr 3754 [0,1,1,0,0,0|2,0,0]=4 448 B6R0.4 O=C(O)CCCS 36247 [0,1,1,0,0,0|1,0,0]=3 449 B6R0.5 CS(=O)(=O)CCN 35369 [0,1,1,0,0,0|2,0,0]=4 450 B6R0.6 CCCCCC=O 3077 [0,1,1,0,0,0|1,0,0]=3 451 B6R0.6 O=CCCCCCl 27418 [0,1,1,0,0,0|1,0,0]=3 452 B6R0.6 OCCSCCO 35355 [0,1,1,0,0,0|0,0,2]=4 453 B6R1.5 NC1CC(=O)C1 16442 [0,1,0,0,1,0|0,0,0]=2 454 B6R1.6 BrCC1CCC1 23272 [0,1,0,0,1,0|1,0,1]=4 455 B6R1.6 N#CC1CCC1 25445 [0,1,0,0,1,0|1,0,1]=4 456 B6R1.6 NCC1CCC1 21304 [0,1,0,0,1,0|1,0,1]=4 457 B6R1.6 O=CC1CCC1 23840 [0,1,0,0,1,0|0,0,1]=3 458 B6R1.6 OCC1CCC1 23465 [0,1,0,0,1,0|0,0,2]=4 459 B6R1.10 O=S1(=O)CCC1 25943 [0,1,0,0,1,0|1,0,0]=3 460 B8R1.2 N#CC1=CCOCC1 32238 [0,1,0,0,0,1|1,1,0]=4 461 B8R1.2 O=CC1CCCCC1 3082 [0,1,0,0,0,1|1,0,1]=4 462 B8R1.2 O=CC1CCCCN1 18309 [0,1,0,0,0,1|1,0,1]=4 463 B8R1.2 O=CC1CCCCN1 6773 [0,1,0,0,0,1|1,0,1]=4 464 B8R1.2 O=CC1CCCOC1 23588 [0,1,0,0,0,1|0,1,1]=4 465 B8R1.2 O=CC1CCNCC1 20422 [0,1,0,0,0,1|1,0,1]=4 466 B8R1.2 O=CC1CCNCC1 6774 [0,1,0,0,0,1|1,0,1]=4 467 B8R1.2 O=CC1CCOCC1 9736 [0,1,0,0,0,1|0,1,1]=4 468 B8R1.2 O=CN1CCCCC1 7728 [0,1,0,0,0,1|2,0,0]=4 469 B8R1.2 O=CN1CCNCC1 20982 [0,1,0,0,0,1|2,0,0]=4 470 B8R1.2 O=CN1CCOCC1 15134 [0,1,0,0,0,1|1,1,0]=4 471 B8R1.3 CN1CCC(=O)CC1 8508 [0,1,0,0,0,1|1,0,0]=3 472 B8R1.3 O=C1CCC(=O)CC1 13686 [0,1,0,0,0,1|1,0,0]=3 473 B8R1.3 O=C1CCC(=O)NC1 20071 [0,1,0,0,0,1|1,0,0]=3 474 B8R1.3 O=C1CCC(O)CN1 20072 [0,1,0,0,0,1|1,0,0]=3 475 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,1,0,0,0,1|1,0,0]=3 476 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,1,0,0,0,1|1,0,0]=3 477 B8R1.3 OC1CSC(O)CS1 20480 [0,1,0,0,0,1|0,0,2]=4 478 B8R1.4 CN1CCNC(=O)C1 23318 [0,1,0,0,0,1|1,0,0]=3 479 B8R1.4 NC1=CC(=O)CCC1 14449 [0,1,0,0,0,1|1,0,1]=4 480 B8R1.4 NC1CCNC(=O)C1 22226 [0,1,0,0,0,1|1,0,0]=3 481 B8R1.4 O=C1CCCC(=O)C1 11104 [0,1,0,0,0,1|1,0,0]=3 482 B8R1.4 O=C1CCCC(=O)O1 36227 [0,1,0,0,0,1|1,0,1]=4 483 B8R1.4 O=C1CCNC(=O)C1 22543 [0,1,0,0,0,1|1,0,0]=3 484 B8R1.4 O=C1CCNC(=O)N1 35825 [0,1,0,0,0,1|1,0,1]=4 485 B8R1.4 O=C1CNCC(=O)N1 22665 [0,1,0,0,0,1|1,0,1]=4 486 B8R1.4 O=C1COCC(=O)C1 23922 [0,1,0,0,0,1|0,1,0]=3 487 B8R1.4 O=C1COCC(=O)O1 24329 [0,1,0,0,0,1|0,1,1]=4 488 B8R1.5 CC1CCCCC1=O 15725 [0,1,0,0,0,1|1,0,0]=3 489 B8R1.5 CC1CNCCC1=O 15830 [0,1,0,0,0,1|1,0,0]=3 490 B8R1.5 CN1CCNCC1=O 23102 [0,1,0,0,0,1|1,0,0]=3 491 B8R1.5 NN1CCCCC1=O 18113 [0,1,0,0,0,1|1,0,0]=3 492 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,1,0,0,0,1|1,0,0]=3 493 B8R1.5 O=C1CCCCC1=O 13287 [0,1,0,0,0,1|1,0,0]=3 494 B8R1.5 O=C1CCCCC1Br 17636 [0,1,0,0,0,1|1,0,0]=3 495 B8R1.5 O=C1CCNCC1Br 14523 [0,1,0,0,0,1|1,0,0]=3 496 B8R1.5 O=C1CCOCC1F 26608 [0,1,0,0,0,1|0,1,0]=3 497 B8R1.5 O[C@@H]1CSSC[C@H]1O 21314 [0,1,0,0,0,1|0,0,2]=4 498 B8R1.72 O=S1(=O)CCCCN1 33754 [0,1,0,0,0,1|2,0,0]=4 499 B8R1.72 O=S1(=O)CCCCO1 35222 [0,1,0,0,0,1|2,0,0]=4 500 B8R1.72 O=S1(=O)CCNCC1 10419 [0,1,0,0,0,1|2,0,0]=4 501 B8R1.72 O=S1(=O)CCNCC1 10420 [0,1,0,0,0,1|2,0,0]=4 502 B8R1.72 O=S1(=O)CCNCC1 30342 [0,1,0,0,0,1|2,0,0]=4 503 B8R1.1 O=C1CCC(CO)N1 21689 [0,2,0,0,0,0|2,0,0]=4 504 B8R1.1 O=C1CCC(CO)O1 21691 [0,2,0,0,0,0|2,0,0]=4 505 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,2,0,0,0,0|2,0,0]=4 506 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,2,0,0,0,0|2,0,0]=4 507 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,2,0,0,0,0|2,0,0]=4 508 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,2,0,0,0,0|2,0,0]=4 509 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,2,0,0,0,0|2,0,0]=4 510 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,2,0,0,0,0|2,0,0]=4 511 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,2,0,0,0,0|2,0,0]=4 512 B8R1.7 CC(=O)C1CCCC1 16480 [0,2,0,0,0,0|1,0,1]=4 513 B8R1.7 O=C(Cl)C1CCCC1 13237 [0,2,0,0,0,0|1,0,1]=4 514 B8R1.7 O=C(Cl)C1CCOC1 30317 [0,2,0,0,0,0|0,1,1]=4 515 B8R1.7 O=C(O)C1CCCC1 14153 [0,2,0,0,0,0|1,0,1]=4 516 B8R1.7 O=C(O)C1CCNC1 10439 [0,2,0,0,0,0|1,0,1]=4 517 B8R1.7 O=C(O)C1CCNC1 16223 [0,2,0,0,0,0|1,0,1]=4 518 B8R1.7 O=C(O)C1CCOC1 22077 [0,2,0,0,0,0|0,1,1]=4 519 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [0,2,0,0,0,0|1,0,1]=4 520 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [0,2,0,0,0,0|1,0,1]=4 521 B8R1.7 O=C(O)[C@@H]1CSCN1 8297 [0,2,0,0,0,0|1,0,1]=4 522 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [0,2,0,0,0,0|1,0,1]=4 523 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [0,2,0,0,0,0|1,0,1]=4 524 B8R1.18 CC1CC(=O)N(C)C1 24945 [0,2,0,0,0,0|2,0,0]=4 525 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [0,2,0,0,0,0|2,0,0]=4 526 B8R1.18 O=C1CC(Br)C(=O)N1 2378 [0,2,0,0,0,0|2,0,0]=4 527 B8R1.18 O=C1CC(O)C(=O)N1 24503 [0,2,0,0,0,0|2,0,0]=4 528 B8R1.18 O=C1C[C@H](O)C(=O)N1 24502 [0,2,0,0,0,0|2,0,0]=4 529 B8R1.50 CC1C(=O)CCC1=O 2206 [0,2,0,0,0,0|1,0,0]=3 530 B8R1.50 CC1CCN(C)C1=O 24944 [0,2,0,0,0,0|2,0,0]=4 531 B8R1.50 CN1CCC(Br)C1=O 35509 [0,2,0,0,0,0|2,0,0]=4 532 B8R1.50 O=C1CCC(=O)N1Cl 13763 [0,2,0,0,0,0|2,0,0]=4 533 B8R1.50 O=C1CCC(=O)N1I 12908 [0,2,0,0,0,0|2,0,0]=4 534 B8R1.50 O=C1CCC(=O)N1O 10972 [0,2,0,0,0,0|2,0,0]=4 535 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,2,0,0,0,0|2,0,0]=4 536 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,2,0,0,0,0|2,0,0]=4 537 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,2,0,0,0,0|2,0,0]=4 538 B8R1.51 CC1(C)CNC(=O)C1 25550 [0,2,0,0,0,0|2,0,0]=4 539 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,2,0,0,0,0|1,1,0]=4 540 B6R1.11 CC(=O)C1CC1 16205 [0,0,1,1,0,0|1,0,0]=3 541 B6R1.11 NC(=O)C1CC1 21401 [0,0,1,1,0,0|2,0,0]=4 542 B6R1.11 O=C(Cl)C1CC1 10555 [0,0,1,1,0,0|2,0,0]=4 543 B6R1.11 O=C(O)C1CC1 10557 [0,0,1,1,0,0|2,0,0]=4 544 B6R1.11 O=C([O-])C1CO1 26336 [0,0,1,1,0,0|1,1,0]=4 545 B6R1.1 C1CCSCC1 10562 [0,0,1,1,0,0|1,0,1]=4 546 B6R1.1 C1CSCCN1 15746 [0,0,1,1,0,0|1,0,1]=4 547 B4R1.1 C1CNC1 22634 [1,0,0,0,1,0|1,0,0]=3 548 B4R1.2 BrC1CC1 14417 [0,0,0,0,2,0|1,0,1]=4 549 B4R1.2 CC1=CC1 18904 [0,0,0,0,2,0|1,0,1]=4 550 B4R1.2 OC1CC1 34599 [0,0,0,0,2,0|0,0,2]=4 551 B8R1.22 O=C1CCCCCC1 15555 [0,0,0,0,0,2|1,0,0]=3 552 B8R1.22 O=C1CCCCCN1 32271 [0,0,0,0,0,2|1,0,0]=3 553 B8R1.22 O=C1CCCCCO1 15924 [0,0,0,0,0,2|1,0,0]=3 554 B8R1.22 O=C1CCCNCC1 17662 [0,0,0,0,0,2|1,0,0]=3