0 B6R1.2 BrC1CCCC1 ACS015617 [0,0,0,0,0,0|2,0,1]=3 1 B6R1.2 BrC1COCC1 ACS019129 [0,0,0,0,0,0|3,0,1]=4 2 B6R1.2 C1(CCCC1)=O ACS012220 [0,0,0,0,0,0|1,0,0]=1 3 B6R1.2 C1COC[C@@H]1O ACS010999 [0,0,0,0,0,0|2,0,2]=4 4 B6R1.2 CC1CCCO1 ACS011384 [0,0,0,0,0,0|1,0,1]=2 5 B6R1.2 CC=1OC=CC1 ACS015370 [0,0,0,0,0,0|1,0,3]=4 6 B6R1.2 F[C@@H]1CNCC1 ACF021035 [0,0,0,0,0,0|3,0,1]=4 7 B6R1.2 F[C@@H]1CNCC1 ACF021036 [0,0,0,0,0,0|3,0,1]=4 8 B6R1.2 F[C@H]1CNCC1 ACF021037 [0,0,0,0,0,0|3,0,1]=4 9 B6R1.2 F[C@H]1CNCC1 ACF021038 [0,0,0,0,0,0|3,0,1]=4 10 B6R1.2 N1C(NC=C1)=O ACS011886 [0,0,0,0,0,0|2,0,2]=4 11 B6R1.2 NC1NCCC1 ACS015261 [0,0,0,0,0,0|2,0,1]=3 12 B6R1.2 O1C[C@@H](CC1)N ACS011703 [0,0,0,0,0,0|3,0,1]=4 13 B6R1.2 O1C[C@@H](CC1)N ACS020283 [0,0,0,0,0,0|3,0,1]=4 14 B6R1.2 O1C[C@H](CC1)N ACS011673 [0,0,0,0,0,0|3,0,1]=4 15 B6R1.2 O1N=CC=C1N ACS023792 [0,0,0,0,0,0|2,0,2]=4 16 B6R1.2 O1NC(C=C1)=O ACS018882 [0,0,0,0,0,0|2,0,2]=4 17 B6R1.2 O[C@@H]1CNCC1 ACS024239 [0,0,0,0,0,0|2,0,2]=4 18 B6R1.2 S1C(NCC1)=O ACS011643 [0,0,0,0,0,0|1,1,0]=2 19 B6R1.2 S1CC(CC1)=O ACS010816 [0,0,0,0,0,0|2,0,0]=2 20 B5R1.1 N1CC=CC1 ACS024124 [1,0,0,0,0,0|2,0,0]=3 21 B5R1.1 N1CCCC1 ACS015392 [1,0,0,0,0,0|1,0,1]=3 22 B5R1.1 O1N=CC=C1 ACS011160 [1,0,0,0,0,0|1,0,2]=4 23 B7R1.1 BrCC1CCCC1 ACS010449 [0,1,0,0,0,0|2,0,1]=4 24 B7R1.1 C(C1CCCO1)O ACS011003 [0,1,0,0,0,0|0,0,2]=3 25 B7R1.1 C1(CCCC1)C#N ACS016748 [0,1,0,0,0,0|2,0,1]=4 26 B7R1.1 C1(CCCC1)C=O ACS012176 [0,1,0,0,0,0|1,0,1]=3 27 B7R1.1 C1(CCCC1)CO ACS010445 [0,1,0,0,0,0|1,0,2]=4 28 B7R1.1 C1C[C@@H](NC1)CO ACS010976 [0,1,0,0,0,0|1,0,2]=4 29 B7R1.1 COC1NCCC1 ACS015365 [0,1,0,0,0,0|1,0,2]=4 30 B7R1.1 FCC1NCCC1 ACF021659 [0,1,0,0,0,0|2,0,1]=4 31 B7R1.1 FC[C@@H]1NCCC1 ACF021195 [0,1,0,0,0,0|2,0,1]=4 32 B7R1.1 FC[C@@H]1NCCC1 ACF021196 [0,1,0,0,0,0|2,0,1]=4 33 B7R1.1 FC[C@H]1NCCC1 ACF021193 [0,1,0,0,0,0|2,0,1]=4 34 B7R1.1 FC[C@H]1NCCC1 ACF021194 [0,1,0,0,0,0|2,0,1]=4 35 B7R1.1 O1C(=CC=C1)C=O ACS015356 [0,1,0,0,0,0|0,0,3]=4 36 B7R1.2 CN1CC(CC1)O ACS024240 [0,1,0,0,0,0|3,0,0]=4 37 B7R1.2 CN1C[C@@H](CC1)O ACS011600 [0,1,0,0,0,0|3,0,0]=4 38 B7R1.2 FC1CC(CC1)=O ACF022433 [0,1,0,0,0,0|1,0,0]=2 39 B7R1.2 FC1CC(CC1)O ACF022432 [0,1,0,0,0,0|1,0,2]=4 40 B7R1.2 N1C(CCC1=O)=O ACS015391 [0,1,0,0,0,0|1,0,1]=3 41 B7R1.2 N[C@@H]1C[C@@H](CC1)O ACS017217 [0,1,0,0,0,0|1,0,2]=4 42 B7R1.4 CN1C(CCC1)=O ACS015379 [0,1,0,0,0,0|1,0,0]=2 43 B7R1.4 F[C@@H]1[C@@H](CCC1)N ACF021523 [0,1,0,0,0,0|2,0,1]=4 44 B7R1.4 F[C@@H]1[C@@H](CCC1)N ACF021524 [0,1,0,0,0,0|2,0,1]=4 45 B7R1.4 F[C@@H]1[C@@H](CCC1)N ACF021525 [0,1,0,0,0,0|2,0,1]=4 46 B7R1.4 F[C@H]1[C@@H](CCC1)N ACF021528 [0,1,0,0,0,0|2,0,1]=4 47 B7R1.4 F[C@H]1[C@@H](CCC1)N ACF021529 [0,1,0,0,0,0|2,0,1]=4 48 B7R1.4 F[C@H]1[C@@H](CCC1)N ACF021530 [0,1,0,0,0,0|2,0,1]=4 49 B7R1.4 F[C@H]1[C@H](CCC1)N ACF021526 [0,1,0,0,0,0|2,0,1]=4 50 B7R1.4 F[C@H]1[C@H](CCC1)N ACF021527 [0,1,0,0,0,0|2,0,1]=4 51 B7R1.4 O[C@@H]1C(NCC1)=O ACS024173 [0,1,0,0,0,0|1,0,0]=2 52 B7R1.14 C1CNS(=O)(=O)C1 ACS023790 [0,1,0,0,0,0|2,0,0]=3 53 B5R0.1 C(#N)CC(=O)O ACS015661 [0,0,1,0,0,0|1,0,1]=3 54 B5R0.1 C(/C=C/C)(=O)O ACS015662 [0,0,1,0,0,0|0,0,2]=3 55 B5R0.1 C(C#CC)(=O)O ACS011747 [0,0,1,0,0,0|0,0,2]=3 56 B5R0.1 CC(=CCBr)C ACS015684 [0,0,1,0,0,0|3,0,0]=4 57 B5R0.1 COCC(=O)N ACS015711 [0,0,1,0,0,0|2,0,0]=3 58 B5R0.1 ClCCC(=O)O ACS015651 [0,0,1,0,0,0|1,0,0]=2 59 B5R0.1 OCCC(=O)O ACS011495 [0,0,1,0,0,0|1,0,0]=2 60 B5R0.2 BrCCCC#N ACS017125 [0,0,1,0,0,0|2,0,1]=4 61 B5R0.2 BrCCCCBr ACS015666 [0,0,1,0,0,0|2,0,1]=4 62 B5R0.2 BrCCCOC ACS011423 [0,0,1,0,0,0|3,0,0]=4 63 B5R0.2 CCCCCC ACS015704 [0,0,1,0,0,0|2,0,1]=4 64 B5R0.3 C(NN)(=O)OC ACS011847 [0,0,1,0,0,0|2,0,0]=3 65 B5R0.3 CNC(CCl)=O ACS012232 [0,0,1,0,0,0|2,0,0]=3 66 B5R0.3 SCC(=O)OC ACS011380 [0,0,1,0,0,0|1,0,0]=2 67 B5R1.2 C1(CCC1)=O ACS011189 [0,0,0,0,1,0|0,0,0]=1 68 B5R1.2 FC1CNC1 ACF021018 [0,0,0,0,1,0|2,0,1]=4 69 B5R1.2 FC1CNC1 ACF021019 [0,0,0,0,1,0|2,0,1]=4 70 B7R1.3 BrC1CCNCC1 ACS011194 [0,0,0,0,0,1|2,0,1]=4 71 B7R1.3 C1(C=CCCC1)=O ACS015663 [0,0,0,0,0,1|1,0,0]=2 72 B7R1.3 C1(CCCCO1)=O ACS011950 [0,0,0,0,0,1|0,0,0]=1 73 B7R1.3 C=C1CCNCC1 ACS023714 [0,0,0,0,0,1|2,0,0]=3 74 B7R1.3 CC1NCCCC1 ACS011067 [0,0,0,0,0,1|2,0,1]=4 75 B7R1.3 CC1NCCNC1 ACS017193 [0,0,0,0,0,1|2,0,1]=4 76 B7R1.3 CN1CCNCC1 ACS011153 [0,0,0,0,0,1|3,0,0]=4 77 B7R1.3 C[C@@H]1CNCCO1 ACS011821 [0,0,0,0,0,1|1,0,1]=3 78 B7R1.3 C[C@@H]1NCCOC1 ACS011439 [0,0,0,0,0,1|2,0,1]=4 79 B7R1.3 C[C@@H]1NCCOC1 ACS011835 [0,0,0,0,0,1|2,0,1]=4 80 B7R1.3 C[C@H]1CNCCO1 ACS011820 [0,0,0,0,0,1|1,0,1]=3 81 B7R1.3 C[C@H]1NCCOC1 ACS011438 [0,0,0,0,0,1|2,0,1]=4 82 B7R1.3 C[C@H]1NCCOC1 ACS011837 [0,0,0,0,0,1|2,0,1]=4 83 B7R1.3 FC1CCNCC1 ACF021024 [0,0,0,0,0,1|2,0,1]=4 84 B7R1.3 FC1CNCCC1 ACF021031 [0,0,0,0,0,1|2,0,1]=4 85 B7R1.3 F[C@@H]1CNCCC1 ACF021039 [0,0,0,0,0,1|2,0,1]=4 86 B7R1.3 F[C@H]1CNCCC1 ACF021040 [0,0,0,0,0,1|2,0,1]=4 87 B7R1.3 N1C(CNCC1)=O ACS024008 [0,0,0,0,0,1|1,0,0]=2 88 B7R1.3 N1CC(OCC1)=O ACS017222 [0,0,0,0,0,1|0,0,0]=1 89 B7R1.3 N1CCC(CC1)=O ACS011072 [0,0,0,0,0,1|1,0,0]=2 90 B7R1.3 N[C@@H]1CNCCC1 ACS011446 [0,0,0,0,0,1|2,0,1]=4 91 B7R1.3 N[C@H]1CNCCC1 ACS010429 [0,0,0,0,0,1|2,0,1]=4 92 B7R1.3 O1C(COCC1)=O ACS011667 [0,0,0,0,0,1|0,0,0]=1 93 B7R1.3 O1CCC(CC1)N ACS011243 [0,0,0,0,0,1|2,0,1]=4 94 B7R1.3 OC1CCNCC1 ACS010966 [0,0,0,0,0,1|1,0,2]=4 95 B7R1.3 O[C@H]1CNCCC1 ACS011433 [0,0,0,0,0,1|1,0,2]=4 96 B7R1.3 S1CCC(CC1)=O ACS024121 [0,0,0,0,0,1|1,0,0]=2 97 B4R0.1 BrCC(=O)Cl ACS012114 [1,0,1,0,0,0|2,0,0]=4 98 B4R0.1 BrCC(C)=O ACS012097 [1,0,1,0,0,0|1,0,0]=3 99 B4R0.1 C(C#C)(=O)O ACS024114 [1,0,1,0,0,0|0,0,2]=4 100 B4R0.1 C(CC)(=O)Cl ACS013417 [1,0,1,0,0,0|1,0,0]=3 101 B4R0.1 ClCC(=O)O ACS015650 [1,0,1,0,0,0|1,0,0]=3 102 B4R0.1 ClCC(=O)[O-] ACS015652 [1,0,1,0,0,0|1,0,1]=4 103 B4R0.1 NCC(=O)[O-] ACS011283 [1,0,1,0,0,0|1,0,1]=4 104 B4R0.2 BrCCCCl ACS015639 [1,0,1,0,0,0|2,0,0]=4 105 B4R0.2 C(/C=C/C)=O ACS015659 [1,0,1,0,0,0|0,0,2]=4 106 B4R0.2 C(=C)OCC ACS015700 [1,0,1,0,0,0|0,0,1]=3 107 B4R0.2 C(=O)OCC ACS015696 [1,0,1,0,0,0|0,0,0]=2 108 B4R0.2 C(CCC)=O ACS015647 [1,0,1,0,0,0|0,0,0]=2 109 B4R0.2 C(CCC)O ACS015648 [1,0,1,0,0,0|0,0,1]=3 110 B4R0.2 CCOCC ACF015760 [1,0,1,0,0,0|0,0,1]=3 111 B4R0.2 FCCCO ACF017205 [1,0,1,0,0,0|1,0,0]=3 112 B6R0.1 BrCC(=O)OCC ACS015691 [0,1,1,0,0,0|0,0,0]=2 113 B6R0.1 C(/C=C/C)(=O)OC ACS015752 [0,1,1,0,0,0|0,0,2]=4 114 B6R0.1 C(C)OC(CN)=O ACS015702 [0,1,1,0,0,0|0,0,0]=2 115 B6R0.1 ClCC(=O)OCC ACS015694 [0,1,1,0,0,0|0,0,0]=2 116 B6R0.2 C(CC(=O)O)(=O)O ACS015709 [0,1,1,0,0,0|1,0,1]=4 117 B6R0.2 C(CC(=O)O)(=O)O ACS015731 [0,1,1,0,0,0|1,0,1]=4 118 B6R0.2 CC(=CC(=O)O)C ACS012002 [0,1,1,0,0,0|0,0,2]=4 119 B6R0.2 FC(CC(=O)O)F ACF023578 [0,1,1,0,0,0|1,0,0]=3 120 B6R0.3 NC(CO)C(=O)O ACS011404 [0,1,1,0,0,0|1,0,0]=3 121 B6R0.3 N[C@@H](CC)B(O)O ACS019410 [0,1,1,0,0,0|1,0,1]=4 122 B6R0.3 N[C@H](C(=O)O)C=C ACS012215 [0,1,1,0,0,0|0,0,2]=4 123 B6R0.3 N[C@H](CO)C(=O)O ACS011375 [0,1,1,0,0,0|1,0,0]=3 124 B6R0.3 N[C@H](CS)C(=O)O ACS012192 [0,1,1,0,0,0|1,0,0]=3 125 B6R0.3 O=C(C(=O)O)CC ACS023994 [0,1,1,0,0,0|0,0,1]=3 126 B6R0.3 O=C(C(=O)[O-])CC ACS024011 [0,1,1,0,0,0|0,0,2]=4 127 B6R0.4 ClCCCC(=O)Cl ACS013379 [0,1,1,0,0,0|1,0,0]=3 128 B6R0.5 CCCS(=O)(=O)Cl ACS012105 [0,1,1,0,0,0|1,0,1]=4 129 B6R0.6 C(=C)OCCCN ACS015636 [0,1,1,0,0,0|1,0,0]=3 130 B6R0.6 C(COCCO)O ACS015677 [0,1,1,0,0,0|0,0,2]=4 131 B6R0.8 S(=O)(=O)(OC)OC ACS015685 [0,1,1,0,0,0|2,0,0]=4 132 B6R1.4 FC1C(CC1)N ACF023532 [0,1,0,0,1,0|1,0,1]=4 133 B6R1.4 FC1C(CC1)O ACF023529 [0,1,0,0,1,0|0,0,2]=4 134 B6R1.5 CN1CC(C1)O ACS023900 [0,1,0,0,1,0|2,0,0]=4 135 B6R1.5 FC1CC(C1)=O ACF021232 [0,1,0,0,1,0|0,0,0]=2 136 B6R1.5 FC1CC(C1)N ACF021053 [0,1,0,0,1,0|1,0,1]=4 137 B6R1.5 FC1CC(C1)N ACF021054 [0,1,0,0,1,0|1,0,1]=4 138 B6R1.5 FC1CC(C1)O ACF021435 [0,1,0,0,1,0|0,0,2]=4 139 B6R1.5 F[C@@H]1C[C@H](C1)N ACF022995 [0,1,0,0,1,0|1,0,1]=4 140 B6R1.5 F[C@@H]1C[C@H](C1)N ACF022996 [0,1,0,0,1,0|1,0,1]=4 141 B6R1.5 F[C@@H]1C[C@H](C1)O ACF023004 [0,1,0,0,1,0|0,0,2]=4 142 B6R1.5 F[C@H]1C[C@H](C1)N ACF022997 [0,1,0,0,1,0|1,0,1]=4 143 B6R1.5 F[C@H]1C[C@H](C1)N ACF022998 [0,1,0,0,1,0|1,0,1]=4 144 B6R1.5 F[C@H]1C[C@H](C1)O ACF023003 [0,1,0,0,1,0|0,0,2]=4 145 B6R1.6 C1(CCC1)CBr ACS012071 [0,1,0,0,1,0|1,0,1]=4 146 B6R1.6 C1(CCC1)CO ACS023762 [0,1,0,0,1,0|0,0,2]=4 147 B8R1.2 C1(CCCCC1)C=O ACS010444 [0,1,0,0,0,1|1,0,1]=4 148 B8R1.2 N1CC(OCC1)C#N ACS019170 [0,1,0,0,0,1|1,0,1]=4 149 B8R1.2 O1CC(CCC1)C=O ACS018957 [0,1,0,0,0,1|0,0,1]=3 150 B8R1.3 FC1CCC(CC1)=O ACF021520 [0,1,0,0,0,1|1,0,0]=3 151 B8R1.3 OC1CCC(CC1)=O ACS023854 [0,1,0,0,0,1|1,0,0]=3 152 B8R1.4 CC1NCCC(C1)=O ACF023329 [0,1,0,0,0,1|1,0,0]=3 153 B8R1.4 C[C@@H]1NCCC(C1)=O ACF021329 [0,1,0,0,0,1|1,0,0]=3 154 B8R1.4 FC1CC(CCC1)=O ACF021887 [0,1,0,0,0,1|1,0,0]=3 155 B8R1.4 NC1CC(NCC1)=O ACF020997 [0,1,0,0,0,1|1,0,0]=3 156 B8R1.5 CN1C(=NCCC1)C ACS011606 [0,1,0,0,0,1|2,0,0]=4 157 B8R1.5 CN1C(CNCC1)=O ACS023988 [0,1,0,0,0,1|1,0,0]=3 158 B8R1.5 FC1C(COCC1)N ACF021702 [0,1,0,0,0,1|1,0,1]=4 159 B8R1.5 FC1CNCCC1=O ACF023013 [0,1,0,0,0,1|1,0,0]=3 160 B8R1.5 FC1CNCCC1=O ACF023014 [0,1,0,0,0,1|1,0,0]=3 161 B8R1.5 FC1COCCC1=O ACF022896 [0,1,0,0,0,1|1,0,0]=3 162 B8R1.5 FC1COCCC1O ACF021596 [0,1,0,0,0,1|1,0,1]=4 163 B8R1.5 F[C@@H]1CNCCC1=O ACF021609 [0,1,0,0,0,1|1,0,0]=3 164 B8R1.5 F[C@@H]1COCCC1=O ACF021595 [0,1,0,0,0,1|1,0,0]=3 165 B8R1.5 F[C@@H]1COCC[C@@H]1N ACF021588 [0,1,0,0,0,1|1,0,1]=4 166 B8R1.5 F[C@@H]1COCC[C@@H]1N ACF021589 [0,1,0,0,0,1|1,0,1]=4 167 B8R1.5 F[C@@H]1COCC[C@@H]1N ACF021590 [0,1,0,0,0,1|1,0,1]=4 168 B8R1.5 F[C@@H]1COCC[C@@H]1N ACF021591 [0,1,0,0,0,1|1,0,1]=4 169 B8R1.5 F[C@@H]1COCC[C@H]1N ACF021585 [0,1,0,0,0,1|1,0,1]=4 170 B8R1.5 F[C@@H]1COCC[C@H]1N ACF021586 [0,1,0,0,0,1|1,0,1]=4 171 B8R1.5 F[C@@H]1COCC[C@H]1N ACF023606 [0,1,0,0,0,1|1,0,1]=4 172 B8R1.5 F[C@@H]1COCC[C@H]1O ACF021584 [0,1,0,0,0,1|1,0,1]=4 173 B8R1.5 F[C@H]1CNCCC1=O ACF023403 [0,1,0,0,0,1|1,0,0]=3 174 B8R1.5 F[C@H]1COCCC1=O ACF021594 [0,1,0,0,0,1|1,0,0]=3 175 B8R1.5 F[C@H]1COCC[C@@H]1N ACF021587 [0,1,0,0,0,1|1,0,1]=4 176 B8R1.5 F[C@H]1COCC[C@H]1N ACF021592 [0,1,0,0,0,1|1,0,1]=4 177 B8R1.5 F[C@H]1COCC[C@H]1N ACF021593 [0,1,0,0,0,1|1,0,1]=4 178 B8R1.72 N1CCS(CC1)(=O)=O ACS011329 [0,1,0,0,0,1|2,0,0]=4 179 B8R1.72 S1(NCCCC1)(=O)=O ACS019531 [0,1,0,0,0,1|2,0,0]=4 180 B8R1.1 C1=CC(=O)O[C@@H]1CO ACS010998 [0,2,0,0,0,0|0,0,2]=4 181 B8R1.7 N1C(CCC1)C(=O)O ACS015390 [0,2,0,0,0,0|1,0,1]=4 182 B8R1.7 O1C(CCC1)C(=O)O ACS011004 [0,2,0,0,0,0|0,0,1]=3 183 B8R1.50 CN1CCN(C1=O)C ACS011057 [0,2,0,0,0,0|2,0,0]=4 184 B8R1.50 ClN1C(CCC1=O)=O ACS024398 [0,2,0,0,0,0|1,0,1]=4 185 B8R1.50 IN1C(CCC1=O)=O ACS011522 [0,2,0,0,0,0|1,0,1]=4 186 B8R1.50 ON1C(CCC1=O)=O ACS011400 [0,2,0,0,0,0|1,0,1]=4 187 B8R1.51 CC1(NC(NC1)=O)C ACS020017 [0,2,0,0,0,0|2,0,0]=4 188 B8R1.51 FC1(CC(CC1)=O)F ACF022429 [0,2,0,0,0,0|1,0,0]=3 189 B6R1.11 C1(CC1)B(O)O ACS010571 [0,0,1,1,0,0|1,0,1]=4 190 B6R1.11 C1(CC1)C(=O)Cl ACS016497 [0,0,1,1,0,0|1,0,0]=3 191 B6R1.11 C1(CC1)C(=O)N ACS014088 [0,0,1,1,0,0|1,0,0]=3 192 B6R1.11 C1(CC1)C(N)=N ACS015578 [0,0,1,1,0,0|2,0,0]=4 193 B6R1.11 C1(CC1)C(N)=S ACS012201 [0,0,1,1,0,0|1,1,0]=4 194 B6R1.1 O1CCCC=C1 ACS011241 [0,0,1,1,0,0|1,0,0]=3 195 B4R1.1 C1CCC1 ACS015527 [1,0,0,0,1,0|0,0,1]=3 196 B4R1.2 BrC1CC1 ACS015608 [0,0,0,0,2,0|1,0,1]=4 197 B4R1.2 C1(CC1)O ACS020572 [0,0,0,0,2,0|0,0,2]=4 198 B4R1.2 CC1=CC1 ACS011913 [0,0,0,0,2,0|1,0,1]=4