0 B4R0.2 BrCCCCl ACS015639 [0,0,0,0,0,0|3,0,0]=3 1 B4R0.2 C(/C=C/C)=O ACS015659 [0,0,0,0,0,0|1,0,3]=4 2 B4R0.2 C(=C)OCC ACS015700 [0,0,0,0,0,0|3,0,1]=4 3 B4R0.2 C(=O)OCC ACS015696 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.2 C(CC#N)#N ACS015710 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.2 C(CCC)=O ACS015647 [0,0,0,0,0,0|1,0,2]=3 6 B4R0.2 C(CCC)O ACS015648 [0,0,0,0,0,0|1,0,0]=1 7 B4R0.2 CCOCC ACF015760 [0,0,0,0,0,0|3,0,0]=3 8 B4R0.2 CNCC#C ACS015721 [0,0,0,0,0,0|2,0,1]=3 9 B4R0.2 COCC#N ACS013800 [0,0,0,0,0,0|1,1,1]=3 10 B4R0.2 FCCCO ACF017205 [0,0,0,0,0,0|2,0,0]=2 11 B3R0.1 BrCCBr ACS015665 [1,0,0,0,0,0|2,0,0]=3 12 B3R0.1 BrCCO ACS012288 [1,0,0,0,0,0|1,0,0]=2 13 B3R0.1 C(C=C)Br ACS015635 [1,0,0,0,0,0|1,0,2]=4 14 B3R0.1 C(CC)#N ACS015759 [1,0,0,0,0,0|1,0,1]=3 15 B3R0.1 C(CS)S ACS011518 [1,0,0,0,0,0|0,1,0]=2 16 B3R0.1 CNOC ACS012143 [1,0,0,0,0,0|1,1,0]=3 17 B3R0.1 COCCl ACS015654 [1,0,0,0,0,0|1,1,0]=3 18 B3R0.1 ClCC#N ACS015649 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.1 C(#N)CC(=O)O ACS015661 [0,1,0,0,0,0|2,0,1]=4 20 B5R0.1 C(/C=C/C)(=O)O ACS015662 [0,1,0,0,0,0|1,0,2]=4 21 B5R0.1 C(C#CC)(=O)O ACS011747 [0,1,0,0,0,0|1,0,2]=4 22 B5R0.1 CC(=CCBr)C ACS015684 [0,1,0,0,0,0|2,0,1]=4 23 B5R0.1 CC(CC=O)C ACS015719 [0,1,0,0,0,0|1,0,2]=4 24 B5R0.1 COCC(=O)N ACS015711 [0,1,0,0,0,0|0,1,2]=4 25 B5R0.1 ClCCC(=O)O ACS015651 [0,1,0,0,0,0|2,0,1]=4 26 B5R0.1 OCCC(=O)O ACS011495 [0,1,0,0,0,0|2,0,0]=3 27 B5R0.2 BrCCCC#N ACS017125 [0,1,0,0,0,0|2,0,1]=4 28 B5R0.2 BrCCCCBr ACS015666 [0,1,0,0,0,0|2,0,0]=3 29 B5R0.2 BrCCCOC ACS011423 [0,1,0,0,0,0|1,1,0]=3 30 B5R0.2 C(C=CCO)O ACS015766 [0,1,0,0,0,0|1,0,1]=3 31 B5R0.2 CCCCCC ACS015704 [0,1,0,0,0,0|2,0,0]=3 32 B5R0.2 CNCCC#N ACS015717 [0,1,0,0,0,0|2,0,0]=3 33 B5R0.2 COCCOC ACS015683 [0,1,0,0,0,0|0,1,0]=2 34 B5R0.3 C([C@@H](CCl)O)O ACS010830 [0,1,0,0,0,0|2,0,0]=3 35 B5R0.3 C([C@@H](CO)O)N ACS010825 [0,1,0,0,0,0|2,0,0]=3 36 B5R0.3 C([C@H](CCl)O)O ACS010831 [0,1,0,0,0,0|2,0,0]=3 37 B5R0.3 CNC(CCl)=O ACS012232 [0,1,0,0,0,0|2,0,1]=4 38 B5R0.3 NC(CO)CC ACS011654 [0,1,0,0,0,0|1,0,0]=2 39 B5R0.3 NCC(CN)O ACS012389 [0,1,0,0,0,0|3,0,0]=4 40 B5R0.3 NC[C@@H](CCl)O ACS020120 [0,1,0,0,0,0|3,0,0]=4 41 B5R0.3 NC[C@@H](CO)F ACF022187 [0,1,0,0,0,0|2,0,0]=3 42 B5R0.3 NC[C@H](CO)F ACF022188 [0,1,0,0,0,0|2,0,0]=3 43 B5R0.3 O=C[C@@H](O)CO ACS010919 [0,1,0,0,0,0|2,0,0]=3 44 B5R0.3 O=C[C@@H](O)CO ACS010920 [0,1,0,0,0,0|2,0,0]=3 45 B5R0.3 SCC(=O)OC ACS011380 [0,1,0,0,0,0|0,2,1]=4 46 B5R1.1 N1CC=CC1 ACS024124 [0,0,0,1,0,0|2,0,1]=4 47 B5R1.1 N1CCCC1 ACS015392 [0,0,0,1,0,0|2,0,0]=3 48 B5R1.2 C1(CCC1)=O ACS011189 [0,0,0,1,0,0|1,0,2]=4 49 B5R1.2 FC1CNC1 ACF021018 [0,0,0,1,0,0|2,0,0]=3 50 B5R1.2 FC1CNC1 ACF021019 [0,0,0,1,0,0|2,0,0]=3 51 B5R1.3 BrCC1CC1 ACS016880 [0,0,0,1,0,0|2,0,0]=3 52 B5R1.3 C(#N)C1CC1 ACS015609 [0,0,0,1,0,0|2,0,1]=4 53 B5R1.3 C(Cl)C1CO1 ACS015346 [0,0,0,1,0,0|1,1,0]=3 54 B5R1.3 C1(CC1)CO ACS011265 [0,0,0,1,0,0|1,0,0]=2 55 B5R1.3 C1C(O1)CCl ACS010842 [0,0,0,1,0,0|1,1,0]=3 56 B5R1.3 C1[C@H](CC)O1 ACS011611 [0,0,0,1,0,0|1,0,0]=2 57 B5R1.4 FC1C(C1)N ACF021649 [0,0,0,1,0,0|3,0,0]=4 58 B5R1.4 F[C@@H]1[C@@H](C1)N ACF022634 [0,0,0,1,0,0|3,0,0]=4 59 B5R1.4 F[C@@H]1[C@H](C1)N ACF021650 [0,0,0,1,0,0|3,0,0]=4 60 B5R1.4 F[C@H]1[C@H](C1)N ACF021651 [0,0,0,1,0,0|3,0,0]=4 61 B2R0.1 BrCF ACF024059 [2,0,0,0,0,0|2,0,0]=4 62 B2R0.1 CNC ACS011889 [2,0,0,0,0,0|1,0,0]=3 63 B2R0.1 CNC ACS015682 [2,0,0,0,0,0|1,0,0]=3 64 B2R0.1 CO[NH3+] ACS015713 [2,0,0,0,0,0|1,1,0]=4 65 B4R0.1 BrC(CBr)F ACF024067 [1,1,0,0,0,0|2,0,0]=4 66 B4R0.1 BrCC(C)=O ACS012097 [1,1,0,0,0,0|1,0,1]=4 67 B4R0.1 C(C(C)C)#N ACS015707 [1,1,0,0,0,0|1,0,1]=4 68 B4R0.1 C(C)(C)NN ACS014063 [1,1,0,0,0,0|2,0,0]=4 69 B4R0.1 C(CC)(=O)Cl ACS013417 [1,1,0,0,0,0|0,0,2]=4 70 B4R0.1 C[C@H](CO)Cl ACS011129 [1,1,0,0,0,0|0,0,0]=2 71 B4R0.1 C[C@H](CO)O ACS010855 [1,1,0,0,0,0|0,0,0]=2 72 B4R0.1 ClCC(=O)O ACS015650 [1,1,0,0,0,0|1,0,1]=4 73 B4R0.1 ClCC(F)F ACF024215 [1,1,0,0,0,0|2,0,0]=4 74 B4R0.1 ClC[C@@H](C)O ACS011608 [1,1,0,0,0,0|1,0,0]=3 75 B4R0.1 ClC[C@H](C)O ACS011609 [1,1,0,0,0,0|1,0,0]=3 76 B4R0.1 FC(CO)F ACF024132 [1,1,0,0,0,0|1,0,0]=3 77 B4R0.1 N[C@@H](C)CO ACS010824 [1,1,0,0,0,0|0,0,0]=2 78 B6R0.1 F[C@H](CN)COC ACF022189 [0,2,0,0,0,0|1,1,0]=4 79 B6R0.3 CC(C)[C@H](CO)N ACS010843 [0,2,0,0,0,0|1,0,0]=3 80 B6R0.3 C[C@H](C(=O)OC)O ACS010882 [0,2,0,0,0,0|0,1,1]=4 81 B6R0.3 NC(CO)C(=O)O ACS011404 [0,2,0,0,0,0|2,0,0]=4 82 B6R0.3 N[C@@H](CC)B(O)O ACS019410 [0,2,0,0,0,0|2,0,0]=4 83 B6R0.3 N[C@H](CO)C(=O)O ACS011375 [0,2,0,0,0,0|2,0,0]=4 84 B6R0.4 C(C)(C)NCCN ACS011159 [0,2,0,0,0,0|2,0,0]=4 85 B6R0.5 FC(CCO)(F)F ACF024263 [0,2,0,0,0,0|2,0,0]=4 86 B6R0.6 BrCCCCCBr ACS015667 [0,2,0,0,0,0|2,0,0]=4 87 B6R0.6 C(=C)OCCCN ACS015636 [0,2,0,0,0,0|2,0,0]=4 88 B6R0.6 C(COCCO)O ACS015677 [0,2,0,0,0,0|0,1,0]=3 89 B6R0.6 ClCCOCCCl ACS015653 [0,2,0,0,0,0|1,1,0]=4 90 B6R0.8 BrC(CC)(CC)C ACS024476 [0,2,0,0,0,0|2,0,0]=4 91 B6R0.8 OCC(C=O)(C)C ACS012227 [0,2,0,0,0,0|2,0,0]=4 92 B6R0.9 CCC(CC)NC ACS024014 [0,2,0,0,0,0|2,0,0]=4 93 B4R1.1 C1CCC1 ACS015527 [1,0,0,1,0,0|1,0,0]=3 94 B4R1.2 BrC1CC1 ACS015608 [1,0,0,1,0,0|1,0,0]=3 95 B4R1.2 C1(CC1)O ACS020572 [1,0,0,1,0,0|0,0,0]=2 96 B4R1.2 CC1=CC1 ACS011913 [1,0,0,1,0,0|1,0,1]=4 97 B6R1.2 BrC1CCCC1 ACS015617 [0,1,0,1,0,0|2,0,0]=4 98 B6R1.2 BrC1COCC1 ACS019129 [0,1,0,1,0,0|1,0,0]=3 99 B6R1.2 C1(CCCC1)=O ACS012220 [0,1,0,1,0,0|1,0,1]=4 100 B6R1.2 C1COC[C@@H]1O ACS010999 [0,1,0,1,0,0|0,1,0]=3 101 B6R1.2 CC1CCCO1 ACS011384 [0,1,0,1,0,0|1,0,0]=3 102 B6R1.2 F[C@@H]1CNCC1 ACF021035 [0,1,0,1,0,0|2,0,0]=4 103 B6R1.2 F[C@@H]1CNCC1 ACF021036 [0,1,0,1,0,0|2,0,0]=4 104 B6R1.2 F[C@H]1CNCC1 ACF021037 [0,1,0,1,0,0|2,0,0]=4 105 B6R1.2 F[C@H]1CNCC1 ACF021038 [0,1,0,1,0,0|2,0,0]=4 106 B6R1.2 NC1NCCC1 ACS015261 [0,1,0,1,0,0|2,0,0]=4 107 B6R1.2 O1C[C@@H](CC1)N ACS011703 [0,1,0,1,0,0|1,0,0]=3 108 B6R1.2 O1C[C@@H](CC1)N ACS020283 [0,1,0,1,0,0|1,0,0]=3 109 B6R1.2 O1C[C@H](CC1)N ACS011673 [0,1,0,1,0,0|1,0,0]=3 110 B6R1.2 O[C@@H]1CNCC1 ACS024239 [0,1,0,1,0,0|1,0,0]=3 111 B6R1.2 S1C(NCC1)=O ACS011643 [0,1,0,1,0,0|1,0,1]=4 112 B6R1.2 S1CC(CC1)=O ACS010816 [0,1,0,1,0,0|0,0,1]=3 113 B6R1.3 C1(CC1)CC#N ACS016977 [0,1,0,1,0,0|2,0,0]=4 114 B6R1.3 C1(CC1)CCO ACS016870 [0,1,0,1,0,0|1,0,0]=3 115 B6R1.3 ICCC1CC1 ACS016871 [0,1,0,1,0,0|2,0,0]=4 116 B6R1.5 CN1CC(C1)O ACS023900 [0,1,0,1,0,0|1,0,0]=3 117 B6R1.5 FC1CC(C1)=O ACF021232 [0,1,0,1,0,0|2,0,0]=4 118 B6R1.5 FC1CC(C1)N ACF021053 [0,1,0,1,0,0|2,0,0]=4 119 B6R1.5 FC1CC(C1)N ACF021054 [0,1,0,1,0,0|2,0,0]=4 120 B6R1.5 FC1CC(C1)O ACF021435 [0,1,0,1,0,0|1,0,0]=3 121 B6R1.5 F[C@@H]1C[C@H](C1)N ACF022995 [0,1,0,1,0,0|2,0,0]=4 122 B6R1.5 F[C@@H]1C[C@H](C1)N ACF022996 [0,1,0,1,0,0|2,0,0]=4 123 B6R1.5 F[C@@H]1C[C@H](C1)O ACF023004 [0,1,0,1,0,0|1,0,0]=3 124 B6R1.5 F[C@H]1C[C@H](C1)N ACF022997 [0,1,0,1,0,0|2,0,0]=4 125 B6R1.5 F[C@H]1C[C@H](C1)N ACF022998 [0,1,0,1,0,0|2,0,0]=4 126 B6R1.5 F[C@H]1C[C@H](C1)O ACF023003 [0,1,0,1,0,0|1,0,0]=3 127 B6R1.9 FC1(C(C1)O)F ACF021749 [0,1,0,1,0,0|2,0,0]=4 128 B6R1.10 FC1(CNC1)F ACF020992 [0,1,0,1,0,0|2,0,0]=4 129 B6R1.11 C1(CC1)B(O)O ACS010571 [0,1,0,1,0,0|2,0,0]=4 130 B6R1.1 C1CCCCC1 ACS015629 [0,1,0,1,0,0|2,0,0]=4 131 B6R1.1 N1CCCCC1 ACS015386 [0,1,0,1,0,0|2,0,0]=4 132 B6R1.1 N1CCNCC1 ACS015385 [0,1,0,1,0,0|2,0,0]=4 133 B6R1.1 N1CCOCC1 ACS011668 [0,1,0,1,0,0|1,0,0]=3 134 B6R1.1 N1CCSCC1 ACS011722 [0,1,0,1,0,0|1,0,0]=3 135 B6R1.1 O1CCCC=C1 ACS011241 [0,1,0,1,0,0|1,0,1]=4 136 B6R1.4 FC1C(CC1)N ACF023532 [0,1,0,1,0,0|2,0,0]=4 137 B6R1.4 FC1C(CC1)O ACF023529 [0,1,0,1,0,0|1,0,0]=3 138 B6R1.4 FC1C(NC1)C ACF022170 [0,1,0,1,0,0|2,0,0]=4 139 B6R1.6 C1(CCC1)CBr ACS012071 [0,1,0,1,0,0|2,0,0]=4 140 B6R1.6 C1(CCC1)CO ACS023762 [0,1,0,1,0,0|1,0,0]=3 141 B6R1.6 FCC1CNC1 ACF021868 [0,1,0,1,0,0|2,0,0]=4 142 B6R1.6 FCC1CNC1 ACF021869 [0,1,0,1,0,0|2,0,0]=4 143 B6R1.6 FCC1NCC1 ACF022253 [0,1,0,1,0,0|2,0,0]=4 144 B6R1.6 FC[C@@H]1NCC1 ACF022255 [0,1,0,1,0,0|2,0,0]=4 145 B6R1.6 FC[C@H]1NCC1 ACF022254 [0,1,0,1,0,0|2,0,0]=4