0 B6R0.3 CC(C)[C@H](CO)N ACS010843 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.3 NC(CO)C(=O)O ACS011404 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.3 N[C@@H](CC)B(O)O ACS019410 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.3 N[C@H](C(=O)O)C=C ACS012215 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.3 N[C@H](CO)C(=O)O ACS011375 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.3 N[C@H](CS)C(=O)O ACS012192 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.3 O=C(C(=O)O)CC ACS023994 [0,0,0,0,0,0|1,1,1]=3 7 B6R0.3 O=C(C(=O)[O-])CC ACS024011 [0,0,0,0,0,0|1,1,1]=3 8 B5R0.1 C(#N)CC(=O)O ACS015661 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.1 C(/C=C/C)(=O)O ACS015662 [1,0,0,0,0,0|1,0,2]=4 10 B5R0.1 C(C#CC)(=O)O ACS011747 [1,0,0,0,0,0|1,0,2]=4 11 B5R0.1 CC(=CCBr)C ACS015684 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 COCC(=O)N ACS015711 [1,0,0,0,0,0|2,0,0]=3 13 B5R0.1 ClCCC(=O)O ACS015651 [1,0,0,0,0,0|2,0,0]=3 14 B5R0.1 OCCC(=O)O ACS011495 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.3 BrC(C=O)C=O ACS015637 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.3 NC(CO)CC ACS011654 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.3 O=C[C@@H](O)CO ACS010919 [1,0,0,0,0,0|1,1,0]=3 18 B5R0.3 O=C[C@@H](O)CO ACS010920 [1,0,0,0,0,0|1,1,0]=3 19 B5R0.5 C(C(=O)C)(=O)O ACS015732 [1,0,0,0,0,0|1,1,1]=4 20 B5R0.5 C(C(C)C)(=O)Cl ACS013410 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.5 CC(C(=O)O)Cl ACS010833 [1,0,0,0,0,0|2,0,0]=3 22 B5R0.5 C[C@@H](C(=O)O)Br ACS011128 [1,0,0,0,0,0|2,0,0]=3 23 B5R0.5 ClC(C(=O)[O-])Cl ACS012157 [1,0,0,0,0,0|3,0,0]=4 24 B5R0.5 FC(C(=O)C)F ACF024170 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.5 FC(C(=O)O)C ACF017008 [1,0,0,0,0,0|2,0,0]=3 26 B5R0.5 FC(C(=O)O)F ACF011499 [1,0,0,0,0,0|3,0,0]=4 27 B5R0.5 N[C@H](C)C(=O)O ACS011403 [1,0,0,0,0,0|2,0,0]=3 28 B7R0.5 C(C#C)[C@@H](N)C(=O)O ACS012163 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.5 C(C(=O)N)(=S)OCC ACS023710 [0,1,0,0,0,0|1,0,2]=4 30 B7R0.10 COC(C(N)CO)=O ACS011388 [0,1,0,0,0,0|2,0,0]=3 31 B7R0.13 CC(C(=O)Cl)(CC)C ACS012391 [0,1,0,0,0,0|2,0,0]=3 32 B7R0.13 CC(C(=O)O)(CO)C ACS012226 [0,1,0,0,0,0|3,0,0]=4 33 B7R0.15 C(C)C(C(=O)[O-])CC ACS012235 [0,1,0,0,0,0|2,0,0]=3 34 B7R0.15 COC(C(=O)C)OC ACS011290 [0,1,0,0,0,0|1,1,0]=3 35 B7R0.16 CC(C)C(C(=O)O)N ACS024385 [0,1,0,0,0,0|2,0,0]=3 36 B7R1.4 CN1C(CCC1)=O ACS015379 [0,0,0,1,0,0|2,0,0]=3 37 B7R1.4 F[C@@H]1[C@@H](CCC1)N ACF021523 [0,0,0,1,0,0|2,0,1]=4 38 B7R1.4 F[C@@H]1[C@@H](CCC1)N ACF021524 [0,0,0,1,0,0|2,0,1]=4 39 B7R1.4 F[C@@H]1[C@@H](CCC1)N ACF021525 [0,0,0,1,0,0|2,0,1]=4 40 B7R1.4 F[C@H]1[C@@H](CCC1)N ACF021528 [0,0,0,1,0,0|2,0,1]=4 41 B7R1.4 F[C@H]1[C@@H](CCC1)N ACF021529 [0,0,0,1,0,0|2,0,1]=4 42 B7R1.4 F[C@H]1[C@@H](CCC1)N ACF021530 [0,0,0,1,0,0|2,0,1]=4 43 B7R1.4 F[C@H]1[C@H](CCC1)N ACF021526 [0,0,0,1,0,0|2,0,1]=4 44 B7R1.4 F[C@H]1[C@H](CCC1)N ACF021527 [0,0,0,1,0,0|2,0,1]=4 45 B7R1.4 O[C@@H]1C(NCC1)=O ACS024173 [0,0,0,1,0,0|1,1,0]=3 46 B7R1.12 FC1C(C1)C(=O)O ACF021646 [0,0,0,1,0,0|3,0,0]=4 47 B7R1.12 F[C@H]1[C@@H](C1)C(=O)O ACF021647 [0,0,0,1,0,0|3,0,0]=4 48 B7R1.12 F[C@H]1[C@@H](C1)C(=O)O ACF021648 [0,0,0,1,0,0|3,0,0]=4 49 B7R1.12 F[C@H]1[C@H](C1)C(=O)O ACF012314 [0,0,0,1,0,0|3,0,0]=4 50 B7R0.2 C(C(CN)O)C(=O)O ACS015779 [0,0,0,0,0,1|2,1,0]=4 51 B7R0.2 C(CC(=O)C)(=O)OC ACS015718 [0,0,0,0,0,1|1,1,1]=4 52 B7R0.2 NC[C@@H](CC(=O)O)O ACS010827 [0,0,0,0,0,1|2,1,0]=4 53 B4R0.1 BrCC(=O)Cl ACS012114 [2,0,0,0,0,0|2,0,0]=4 54 B4R0.1 BrCC(C)=O ACS012097 [2,0,0,0,0,0|1,0,0]=3 55 B4R0.1 C(CC)(=O)Cl ACS013417 [2,0,0,0,0,0|1,0,0]=3 56 B4R0.1 C[C@H](CO)Cl ACS011129 [2,0,0,0,0,0|2,0,0]=4 57 B4R0.1 C[C@H](CO)O ACS010855 [2,0,0,0,0,0|1,1,0]=4 58 B4R0.1 ClCC(=O)O ACS015650 [2,0,0,0,0,0|2,0,0]=4 59 B4R0.1 ClCC(=O)[O-] ACS015652 [2,0,0,0,0,0|2,0,0]=4 60 B4R0.1 ClC[C@@H](C)O ACS011608 [2,0,0,0,0,0|1,1,0]=4 61 B4R0.1 ClC[C@H](C)O ACS011609 [2,0,0,0,0,0|1,1,0]=4 62 B4R0.1 NCC(=O)[O-] ACS011283 [2,0,0,0,0,0|2,0,0]=4 63 B4R0.1 N[C@@H](C)CO ACS010824 [2,0,0,0,0,0|2,0,0]=4 64 B4R0.2 C(/C=C/C)=O ACS015659 [2,0,0,0,0,0|0,0,2]=4 65 B4R0.2 C(=C)OCC ACS015700 [2,0,0,0,0,0|1,0,1]=4 66 B4R0.2 C(=O)OCC ACS015696 [2,0,0,0,0,0|1,0,0]=3 67 B4R0.2 C(CCC)=O ACS015647 [2,0,0,0,0,0|0,0,0]=2 68 B4R0.2 C(CCC)O ACS015648 [2,0,0,0,0,0|0,0,2]=4 69 B4R0.2 CCOCC ACF015760 [2,0,0,0,0,0|1,0,1]=4 70 B6R0.1 BrCC(=O)OCC ACS015691 [1,1,0,0,0,0|1,0,0]=3 71 B6R0.1 C(/C=C/C)(=O)OC ACS015752 [1,1,0,0,0,0|0,0,2]=4 72 B6R0.1 C(C)OC(CN)=O ACS015702 [1,1,0,0,0,0|1,0,0]=3 73 B6R0.1 ClCC(=O)OCC ACS015694 [1,1,0,0,0,0|1,0,0]=3 74 B6R0.2 FC(CC(=O)O)F ACF023578 [1,1,0,0,0,0|2,0,0]=4 75 B6R0.4 ClCCCC(=O)Cl ACS013379 [1,1,0,0,0,0|1,0,0]=3 76 B6R0.5 CCCS(=O)(=O)Cl ACS012105 [1,1,0,0,0,0|2,0,0]=4 77 B6R0.8 BrC(C=O)(CC)Br ACS015664 [1,1,0,0,0,0|1,0,0]=3 78 B6R0.8 BrC(CC)(CC)C ACS024476 [1,1,0,0,0,0|1,0,1]=4 79 B6R0.8 OCC(C=O)(C)C ACS012227 [1,1,0,0,0,0|2,0,0]=4 80 B6R0.9 CCC(CC)NC ACS024014 [1,1,0,0,0,0|1,0,1]=4 81 B6R0.7 BrC(C(=O)Br)(C)C ACS011903 [1,1,0,0,0,0|2,0,0]=4 82 B6R0.7 CC(C(C)(C)C)=O ACS015733 [1,1,0,0,0,0|1,0,0]=3 83 B6R0.7 FC(C(=O)C)(F)F ACF024075 [1,1,0,0,0,0|2,0,0]=4 84 B8R0.2 NC(C(C)CC)C(=O)O ACS011489 [0,1,0,0,0,1|2,0,0]=4 85 B8R0.5 C(CC(=O)C)(=O)OCC ACS015689 [0,1,0,0,0,1|0,1,1]=4 86 B8R0.23 CC(C(CC(C)=O)=O)C ACS015722 [0,1,0,0,0,1|0,1,1]=4 87 B8R0.3 BrC(C(=O)OC)CCBr ACS015669 [0,2,0,0,0,0|1,0,0]=3 88 B8R0.3 C(C)OC([C@@H](N)CS)=O ACS011389 [0,2,0,0,0,0|2,0,0]=4 89 B8R0.12 FC(C(=O)O)(COC)F ACF021212 [0,2,0,0,0,0|2,0,0]=4 90 B8R0.12 NCCC(C(=O)O)(C)C ACS019564 [0,2,0,0,0,0|2,0,0]=4 91 B8R0.13 COC(C(CO)(C)C)=O ACS015706 [0,2,0,0,0,0|2,0,0]=4 92 B8R0.20 C(C)N(C(CCl)=O)CC ACS012237 [0,2,0,0,0,0|2,0,0]=4 93 B6R1.2 BrC1CCCC1 ACS015617 [1,0,0,1,0,0|1,0,1]=4 94 B6R1.2 C1(CCCC1)=O ACS012220 [1,0,0,1,0,0|0,0,0]=2 95 B6R1.2 CC1CCCO1 ACS011384 [1,0,0,1,0,0|0,0,2]=4 96 B6R1.2 S1C(NCC1)=O ACS011643 [1,0,0,1,0,0|2,0,0]=4 97 B6R1.2 S1CC(CC1)=O ACS010816 [1,0,0,1,0,0|1,0,0]=3 98 B6R1.5 FC1CC(C1)=O ACF021232 [1,0,0,1,0,0|1,0,0]=3 99 B6R1.11 C1(CC1)C(=O)Cl ACS016497 [1,0,0,1,0,0|1,0,0]=3 100 B6R1.11 C1(CC1)C(=O)N ACS014088 [1,0,0,1,0,0|1,0,0]=3 101 B6R1.11 C1(CC1)C(N)=N ACS015578 [1,0,0,1,0,0|2,0,0]=4 102 B6R1.11 C1(CC1)C(N)=S ACS012201 [1,0,0,1,0,0|1,1,0]=4 103 B8R1.4 CC1NCCC(C1)=O ACF023329 [0,0,0,1,0,1|2,0,0]=4 104 B8R1.4 C[C@@H]1NCCC(C1)=O ACF021329 [0,0,0,1,0,1|2,0,0]=4 105 B8R1.4 FC1CC(CCC1)=O ACF021887 [0,0,0,1,0,1|1,0,0]=3 106 B8R1.4 NC1CC(NCC1)=O ACF020997 [0,0,0,1,0,1|2,0,0]=4 107 B8R1.5 CN1C(CNCC1)=O ACS023988 [0,1,0,1,0,0|2,0,0]=4 108 B8R1.5 FC1CNCCC1=O ACF023013 [0,1,0,1,0,0|1,0,0]=3 109 B8R1.5 FC1CNCCC1=O ACF023014 [0,1,0,1,0,0|1,0,0]=3 110 B8R1.5 FC1COCCC1=O ACF022896 [0,1,0,1,0,0|1,0,0]=3 111 B8R1.5 F[C@@H]1CNCCC1=O ACF021609 [0,1,0,1,0,0|1,0,0]=3 112 B8R1.5 F[C@@H]1COCCC1=O ACF021595 [0,1,0,1,0,0|1,0,0]=3 113 B8R1.5 F[C@H]1CNCCC1=O ACF023403 [0,1,0,1,0,0|1,0,0]=3 114 B8R1.5 F[C@H]1COCCC1=O ACF021594 [0,1,0,1,0,0|1,0,0]=3 115 B8R1.7 C1C(NCS1)C(=O)O ACS011131 [0,1,0,1,0,0|2,0,0]=4 116 B8R1.7 N1C(CCC1)C(=O)O ACS015390 [0,1,0,1,0,0|2,0,0]=4 117 B8R1.7 N1CC(CC1)C(=O)O ACS011337 [0,1,0,1,0,0|2,0,0]=4 118 B8R1.7 N1CC(CC1)C(=O)O ACS024190 [0,1,0,1,0,0|2,0,0]=4 119 B8R1.7 O1C(CCC1)C(=O)O ACS011004 [0,1,0,1,0,0|1,1,0]=4 120 B8R1.23 FC1CC(C1)C(=O)O ACF021052 [0,1,0,1,0,0|2,0,0]=4 121 B8R1.78 FC1(CNC1)C(=O)O ACF022869 [0,1,0,1,0,0|2,0,0]=4 122 B8R1.78 NC1(CCC1)C(=O)F ACF023482 [0,1,0,1,0,0|2,0,0]=4 123 B8R1.39 BrC1(CC1)C(=O)OC ACS012402 [0,1,0,1,0,0|1,0,0]=3 124 B8R1.50 CN1CCN(C1=O)C ACS011057 [0,1,0,1,0,0|2,0,0]=4 125 B8R1.63 C(#N)C1(CC1)C(=O)O ACS015614 [0,1,0,1,0,0|2,0,0]=4 126 B8R1.63 NCC1(CC1)C(=O)N ACS020112 [0,1,0,1,0,0|2,0,0]=4