0 B5R0.2 BrCCCC#N ACS017125 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.2 BrCCCCBr ACS015666 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.2 BrCCCOC ACS011423 [0,0,0,0,0,0|1,1,1]=3 3 B5R0.2 CCCCCC ACS015704 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.2 CNCCC#N ACS015717 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.2 COCCOC ACS015683 [0,0,0,0,0,0|2,1,0]=3 6 B4R0.2 BrCCCCl ACS015639 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.2 C(/C=C/C)=O ACS015659 [1,0,0,0,0,0|0,0,2]=3 8 B4R0.2 C(=C)OCC ACS015700 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.2 C(=O)OCC ACS015696 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.2 C(CCC)=O ACS015647 [1,0,0,0,0,0|0,0,0]=1 11 B4R0.2 C(CCC)O ACS015648 [1,0,0,0,0,0|0,0,2]=3 12 B4R0.2 CCOCC ACF015760 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.2 CNCC#C ACS015721 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.2 COCC#N ACS013800 [1,0,0,0,0,0|1,1,1]=4 15 B4R0.2 FCCCO ACF017205 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.1 F[C@H](CN)COC ACF022189 [0,1,0,0,0,0|1,1,1]=4 17 B6R0.4 ClCCCC(=O)Cl ACS013379 [0,1,0,0,0,0|2,0,0]=3 18 B6R0.6 BrCCCCCBr ACS015667 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.6 C(=C)OCCCN ACS015636 [0,1,0,0,0,0|3,0,0]=4 20 B6R1.1 C1CCCCC1 ACS015629 [0,0,0,1,0,0|2,0,1]=4 21 B6R1.1 N1CCCCC1 ACS015386 [0,0,0,1,0,0|2,0,1]=4 22 B6R1.1 N1CCNCC1 ACS015385 [0,0,0,1,0,0|3,0,0]=4 23 B6R1.1 N1CCOCC1 ACS011668 [0,0,0,1,0,0|2,1,0]=4 24 B6R1.1 N1CCSCC1 ACS011722 [0,0,0,1,0,0|2,0,0]=3 25 B6R1.1 O1CCCC=C1 ACS011241 [0,0,0,1,0,0|1,0,2]=4 26 B6R1.2 BrC1CCCC1 ACS015617 [0,0,0,1,0,0|2,0,1]=4 27 B6R1.2 BrC1COCC1 ACS019129 [0,0,0,1,0,0|1,1,1]=4 28 B6R1.2 C1(CCCC1)=O ACS012220 [0,0,0,1,0,0|1,0,0]=2 29 B6R1.2 C1COC[C@@H]1O ACS010999 [0,0,0,1,0,0|0,1,2]=4 30 B6R1.2 CC1CCCO1 ACS011384 [0,0,0,1,0,0|1,0,2]=4 31 B6R1.2 F[C@@H]1CNCC1 ACF021035 [0,0,0,1,0,0|2,0,1]=4 32 B6R1.2 F[C@@H]1CNCC1 ACF021036 [0,0,0,1,0,0|2,0,1]=4 33 B6R1.2 F[C@H]1CNCC1 ACF021037 [0,0,0,1,0,0|2,0,1]=4 34 B6R1.2 F[C@H]1CNCC1 ACF021038 [0,0,0,1,0,0|2,0,1]=4 35 B6R1.2 O1C[C@@H](CC1)N ACS011703 [0,0,0,1,0,0|1,1,1]=4 36 B6R1.2 O1C[C@@H](CC1)N ACS020283 [0,0,0,1,0,0|1,1,1]=4 37 B6R1.2 O1C[C@H](CC1)N ACS011673 [0,0,0,1,0,0|1,1,1]=4 38 B6R1.2 O[C@@H]1CNCC1 ACS024239 [0,0,0,1,0,0|1,0,2]=4 39 B6R1.2 S1C(NCC1)=O ACS011643 [0,0,0,1,0,0|3,0,0]=4 40 B6R1.2 S1CC(CC1)=O ACS010816 [0,0,0,1,0,0|0,0,0]=1 41 B6R1.3 C1(CC1)CC#N ACS016977 [0,0,0,1,0,0|2,0,1]=4 42 B6R1.3 C1(CC1)CCO ACS016870 [0,0,0,1,0,0|1,0,2]=4 43 B6R1.3 ICCC1CC1 ACS016871 [0,0,0,1,0,0|2,0,1]=4 44 B6R1.6 C1(CCC1)CBr ACS012071 [0,0,0,1,0,0|2,0,1]=4 45 B6R1.6 C1(CCC1)CO ACS023762 [0,0,0,1,0,0|1,0,2]=4 46 B6R1.6 FCC1CNC1 ACF021868 [0,0,0,1,0,0|2,0,1]=4 47 B6R1.6 FCC1CNC1 ACF021869 [0,0,0,1,0,0|2,0,1]=4 48 B3R0.1 BrCCBr ACS015665 [2,0,0,0,0,0|2,0,0]=4 49 B3R0.1 BrCCO ACS012288 [2,0,0,0,0,0|1,0,1]=4 50 B3R0.1 C(C=C)Br ACS015635 [2,0,0,0,0,0|1,0,1]=4 51 B3R0.1 C(CC)#N ACS015759 [2,0,0,0,0,0|1,0,1]=4 52 B3R0.1 C(CS)S ACS011518 [2,0,0,0,0,0|0,1,0]=3 53 B3R0.1 CNOC ACS012143 [2,0,0,0,0,0|1,1,0]=4 54 B3R0.1 COCCl ACS015654 [2,0,0,0,0,0|1,1,0]=4 55 B5R0.1 C(#N)CC(=O)O ACS015661 [1,1,0,0,0,0|1,0,1]=4 56 B5R0.1 C(/C=C/C)(=O)O ACS015662 [1,1,0,0,0,0|0,0,2]=4 57 B5R0.1 C(C#CC)(=O)O ACS011747 [1,1,0,0,0,0|0,0,2]=4 58 B5R0.1 CC(CC=O)C ACS015719 [1,1,0,0,0,0|0,0,0]=2 59 B5R0.1 COCC(=O)N ACS015711 [1,1,0,0,0,0|0,1,0]=3 60 B5R0.1 ClCCC(=O)O ACS015651 [1,1,0,0,0,0|1,0,0]=3 61 B5R0.1 OCCC(=O)O ACS011495 [1,1,0,0,0,0|0,1,0]=3 62 B5R0.3 BrC(C=O)C=O ACS015637 [1,1,0,0,0,0|0,1,1]=4 63 B5R0.3 NC(CO)CC ACS011654 [1,1,0,0,0,0|0,0,2]=4 64 B5R0.3 O=C[C@@H](O)CO ACS010919 [1,1,0,0,0,0|0,1,0]=3 65 B5R0.3 O=C[C@@H](O)CO ACS010920 [1,1,0,0,0,0|0,1,0]=3 66 B7R0.2 C(C(CN)O)C(=O)O ACS015779 [0,2,0,0,0,0|2,0,0]=4 67 B7R0.2 C(CC(=O)C)(=O)OC ACS015718 [0,2,0,0,0,0|0,1,1]=4 68 B7R0.2 COC(CC(=O)[O-])=O ACS015730 [0,2,0,0,0,0|0,1,1]=4 69 B7R0.2 NC[C@@H](CC(=O)O)O ACS010827 [0,2,0,0,0,0|2,0,0]=4 70 B7R0.3 COC(CCC=O)=O ACS024542 [0,2,0,0,0,0|0,1,0]=3 71 B7R0.5 C(C#C)[C@@H](N)C(=O)O ACS012163 [0,2,0,0,0,0|1,0,1]=4 72 B7R0.11 CC(C=O)(CC=C)C ACS024109 [0,2,0,0,0,0|1,0,1]=4 73 B7R0.4 BrCCCCC(=O)O ACS015645 [0,2,0,0,0,0|1,0,0]=3 74 B7R0.4 C(C)(=O)OCC#CC ACS017188 [0,2,0,0,0,0|1,0,1]=4 75 B7R0.4 CC(C=CCCC)=O ACS011915 [0,2,0,0,0,0|1,0,1]=4 76 B7R0.4 ClCCOCC(=O)O ACS023943 [0,2,0,0,0,0|2,0,0]=4 77 B7R0.6 C(CCC(C)C)(=O)Cl ACS011947 [0,2,0,0,0,0|1,0,0]=3 78 B7R0.6 [N+](=O)([O-])CCC(=O)O ACS019128 [0,2,0,0,0,0|2,0,0]=4 79 B5R1.1 N1CC=CC1 ACS024124 [1,0,0,1,0,0|1,0,1]=4 80 B5R1.1 N1CCCC1 ACS015392 [1,0,0,1,0,0|1,0,1]=4 81 B5R1.2 C1(CCC1)=O ACS011189 [1,0,0,1,0,0|0,0,0]=2 82 B5R1.2 FC1CNC1 ACF021018 [1,0,0,1,0,0|2,0,0]=4 83 B5R1.2 FC1CNC1 ACF021019 [1,0,0,1,0,0|2,0,0]=4 84 B5R1.3 BrCC1CC1 ACS016880 [1,0,0,1,0,0|1,0,1]=4 85 B5R1.3 C(#N)C1CC1 ACS015609 [1,0,0,1,0,0|1,0,1]=4 86 B5R1.3 C(Cl)C1CO1 ACS015346 [1,0,0,1,0,0|1,1,0]=4 87 B5R1.3 C1(CC1)CO ACS011265 [1,0,0,1,0,0|0,0,2]=4 88 B5R1.3 C1C(O1)CCl ACS010842 [1,0,0,1,0,0|1,1,0]=4 89 B5R1.3 C1[C@H](CC)O1 ACS011611 [1,0,0,1,0,0|0,0,2]=4 90 B7R1.1 C1(CCCC1)C=O ACS012176 [0,1,0,1,0,0|1,0,0]=3 91 B7R1.2 FC1CC(CC1)=O ACF022433 [0,1,0,1,0,0|1,0,0]=3 92 B7R1.2 N1C(CCC1=O)=O ACS015391 [0,1,0,1,0,0|2,0,0]=4 93 B7R1.3 C1(C=CCCC1)=O ACS015663 [0,1,0,1,0,0|1,0,1]=4 94 B7R1.3 C1(CCCCO1)=O ACS011950 [0,1,0,1,0,0|1,0,0]=3 95 B7R1.3 C=C1CCNCC1 ACS023714 [0,1,0,1,0,0|2,0,0]=4 96 B7R1.3 N1C(CNCC1)=O ACS024008 [0,1,0,1,0,0|1,0,0]=3 97 B7R1.3 N1CC(OCC1)=O ACS017222 [0,1,0,1,0,0|1,0,0]=3 98 B7R1.3 N1CCC(CC1)=O ACS011072 [0,1,0,1,0,0|1,0,0]=3 99 B7R1.3 O1C(COCC1)=O ACS011667 [0,1,0,1,0,0|0,1,0]=3 100 B7R1.3 S1CCC(CC1)=O ACS024121 [0,1,0,1,0,0|0,0,0]=2 101 B7R1.4 CN1C(CCC1)=O ACS015379 [0,1,0,1,0,0|1,0,0]=3 102 B7R1.4 O[C@@H]1C(NCC1)=O ACS024173 [0,1,0,1,0,0|2,0,0]=4 103 B7R1.12 FC1C(C1)C(=O)O ACF021646 [0,1,0,1,0,0|2,0,0]=4 104 B7R1.12 F[C@H]1[C@@H](C1)C(=O)O ACF021647 [0,1,0,1,0,0|2,0,0]=4 105 B7R1.12 F[C@H]1[C@@H](C1)C(=O)O ACF021648 [0,1,0,1,0,0|2,0,0]=4 106 B7R1.12 F[C@H]1[C@H](C1)C(=O)O ACF012314 [0,1,0,1,0,0|2,0,0]=4 107 B7R1.20 C1(CC1)CC(=O)O ACS016976 [0,1,0,1,0,0|1,0,0]=3