0 B4R0.1 BrCC(=O)Cl ACS012114 [0,0,0,0,0,0|3,0,0]=3 1 B4R0.1 BrCC(C)=O ACS012097 [0,0,0,0,0,0|2,0,0]=2 2 B4R0.1 C(C#C)(=O)O ACS024114 [0,0,0,0,0,0|3,0,0]=3 3 B4R0.1 C(C(C)C)#N ACS015707 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 C(C)(C)NN ACS014063 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.1 C(C=C)(=O)N ACS015634 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.1 C(CC)(=O)Cl ACS013417 [0,0,0,0,0,0|3,0,0]=3 7 B4R0.1 C[C@H](CO)Cl ACS011129 [0,0,0,0,0,0|2,0,1]=3 8 B4R0.1 C[C@H](CO)O ACS010855 [0,0,0,0,0,0|1,0,2]=3 9 B4R0.1 ClCC(=O)O ACS015650 [0,0,0,0,0,0|3,0,0]=3 10 B4R0.1 ClCC(=O)[O-] ACS015652 [0,0,0,0,0,0|3,0,0]=3 11 B4R0.1 ClC[C@@H](C)O ACS011608 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.1 ClC[C@H](C)O ACS011609 [0,0,0,0,0,0|2,0,2]=4 13 B4R0.1 FC(CO)F ACF024132 [0,0,0,0,0,0|3,0,1]=4 14 B4R0.1 NCC(=O)[O-] ACS011283 [0,0,0,0,0,0|3,0,0]=3 15 B4R0.1 N[C@@H](C)CO ACS010824 [0,0,0,0,0,0|2,0,1]=3 16 B3R0.1 BrCCO ACS012288 [1,0,0,0,0,0|2,0,1]=4 17 B3R0.1 C(C=C)Br ACS015635 [1,0,0,0,0,0|2,0,1]=4 18 B3R0.1 C(CC)#N ACS015759 [1,0,0,0,0,0|2,0,1]=4 19 B3R0.1 CNOC ACS012143 [1,0,0,0,0,0|2,0,0]=3 20 B3R0.1 COCCl ACS015654 [1,0,0,0,0,0|2,0,1]=4 21 B3R0.1 Cl/C=C/Cl ACS015767 [1,0,0,0,0,0|3,0,0]=4 22 B3R0.2 BrC(=C)F ACF024060 [1,0,0,0,0,0|2,0,1]=4 23 B3R0.2 BrC(C)C ACS015643 [1,0,0,0,0,0|2,0,1]=4 24 B3R0.2 C(=C)(F)F ACF024264 [1,0,0,0,0,0|2,0,1]=4 25 B3R0.2 C(=S)(N)N ACS015740 [1,0,0,0,0,0|2,1,0]=4 26 B3R0.2 C(C)(=O)Cl ACS013367 [1,0,0,0,0,0|1,0,0]=2 27 B3R0.2 C(C)(=O)N ACS013872 [1,0,0,0,0,0|1,0,0]=2 28 B3R0.2 C(C)(=O)O ACS011399 [1,0,0,0,0,0|0,0,0]=1 29 B3R0.2 C(C)(=O)[O-] ACS010569 [1,0,0,0,0,0|0,0,1]=2 30 B3R0.2 C(C)(=O)[O-] ACS015708 [1,0,0,0,0,0|0,0,1]=2 31 B3R0.2 C(C)(=O)[O-] ACS024406 [1,0,0,0,0,0|0,0,1]=2 32 B3R0.2 C(C)(=O)[O-] ACS024421 [1,0,0,0,0,0|0,0,1]=2 33 B3R0.2 C(C)(=S)O ACS017184 [1,0,0,0,0,0|0,1,0]=2 34 B3R0.2 CP(C)=O ACS012210 [1,0,0,0,0,0|2,0,0]=3 35 B3R0.2 CS(=O)[O-] ACS017178 [1,0,0,0,0,0|1,0,1]=3 36 B3R0.2 ClC(=C)F ACF024061 [1,0,0,0,0,0|2,0,1]=4 37 B3R0.2 P(O)([O-])[O-] ACS024495 [1,0,0,0,0,0|2,0,1]=4 38 B3R0.2 [N+](=O)([O-])C ACS015727 [1,0,0,0,0,0|1,0,1]=3 39 B3R0.2 [O-][Sn](=O)[O-] ACS012313 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.1 C(#N)CC(=O)O ACS015661 [0,1,0,0,0,0|3,0,0]=4 41 B5R0.1 C(/C=C/C)(=O)O ACS015662 [0,1,0,0,0,0|3,0,0]=4 42 B5R0.1 C(C#CC)(=O)O ACS011747 [0,1,0,0,0,0|3,0,0]=4 43 B5R0.1 CC(=CCBr)C ACS015684 [0,1,0,0,0,0|3,0,0]=4 44 B5R0.1 COCC(=O)N ACS015711 [0,1,0,0,0,0|2,0,0]=3 45 B5R0.1 ClCCC(=O)O ACS015651 [0,1,0,0,0,0|3,0,0]=4 46 B5R0.1 OCCC(=O)O ACS011495 [0,1,0,0,0,0|2,0,0]=3 47 B5R0.3 C(NN)(=O)OC ACS011847 [0,1,0,0,0,0|2,0,0]=3 48 B5R0.3 C([C@@H](CCl)O)O ACS010830 [0,1,0,0,0,0|1,0,2]=4 49 B5R0.3 C([C@@H](CO)O)N ACS010825 [0,1,0,0,0,0|1,0,2]=4 50 B5R0.3 C([C@H](CCl)O)O ACS010831 [0,1,0,0,0,0|1,0,2]=4 51 B5R0.3 CNC(CCl)=O ACS012232 [0,1,0,0,0,0|2,0,0]=3 52 B5R0.3 NC(CO)CC ACS011654 [0,1,0,0,0,0|2,0,1]=4 53 B5R0.3 NC[C@@H](CO)F ACF022187 [0,1,0,0,0,0|2,0,1]=4 54 B5R0.3 NC[C@H](CO)F ACF022188 [0,1,0,0,0,0|2,0,1]=4 55 B5R0.3 O=C[C@@H](O)CO ACS010919 [0,1,0,0,0,0|2,0,1]=4 56 B5R0.3 O=C[C@@H](O)CO ACS010920 [0,1,0,0,0,0|2,0,1]=4 57 B5R0.3 SCC(=O)OC ACS011380 [0,1,0,0,0,0|1,0,0]=2 58 B5R0.5 C(C(=O)C)(=O)O ACS015732 [0,1,0,0,0,0|1,0,0]=2 59 B5R0.5 C(C(C)C)(=O)Cl ACS013410 [0,1,0,0,0,0|3,0,0]=4 60 B5R0.5 CC(C(=O)O)Cl ACS010833 [0,1,0,0,0,0|2,0,1]=4 61 B5R0.5 C[C@@H](C(=O)O)Br ACS011128 [0,1,0,0,0,0|2,0,1]=4 62 B5R0.5 ClC(C(=O)[O-])Cl ACS012157 [0,1,0,0,0,0|3,0,0]=4 63 B5R0.5 FC(C(=O)C)F ACF024170 [0,1,0,0,0,0|2,0,0]=3 64 B5R0.5 FC(C(=O)O)C ACF017008 [0,1,0,0,0,0|2,0,1]=4 65 B5R0.5 FC(C(=O)O)F ACF011499 [0,1,0,0,0,0|3,0,0]=4 66 B5R0.5 NC(=O)C(=O)N ACS011838 [0,1,0,0,0,0|2,0,1]=4 67 B5R0.5 NC(C)B(O)O ACS019375 [0,1,0,0,0,0|2,0,1]=4 68 B5R0.5 N[C@@H](C)B(O)O ACS019409 [0,1,0,0,0,0|2,0,1]=4 69 B5R0.5 N[C@H](C)B(O)O ACS019415 [0,1,0,0,0,0|2,0,1]=4 70 B5R0.5 N[C@H](C)C(=O)O ACS011403 [0,1,0,0,0,0|2,0,1]=4 71 B5R1.2 C1(CCC1)=O ACS011189 [0,0,0,1,0,0|2,0,0]=3 72 B5R1.3 C1(CC1)CO ACS011265 [0,0,0,1,0,0|2,0,1]=4 73 B5R1.5 CC1(OC1)C ACS015341 [0,0,0,1,0,0|2,0,1]=4 74 B2R0.1 CNC ACS011889 [2,0,0,0,0,0|2,0,0]=4 75 B2R0.1 CNC ACS015682 [2,0,0,0,0,0|2,0,0]=4 76 B2R0.1 CO[NH3+] ACS015713 [2,0,0,0,0,0|1,0,0]=3 77 B2R0.1 O=[Si]=O ACS024429 [2,0,0,0,0,0|0,1,1]=4 78 B2R0.1 [PH2](=O)[O-] ACS011509 [2,0,0,0,0,0|1,0,1]=4 79 B2R0.1 [Se](=O)=O ACS024426 [2,0,0,0,0,0|0,1,1]=4 80 B4R0.2 C(/C=C/C)=O ACS015659 [1,1,0,0,0,0|1,0,1]=4 81 B4R0.2 C(=C)OCC ACS015700 [1,1,0,0,0,0|1,0,1]=4 82 B4R0.2 C(=O)OCC ACS015696 [1,1,0,0,0,0|1,0,0]=3 83 B4R0.2 C(CCC)=O ACS015647 [1,1,0,0,0,0|2,0,0]=4 84 B4R0.2 C(CCC)O ACS015648 [1,1,0,0,0,0|1,0,1]=4 85 B4R0.2 CCOCC ACF015760 [1,1,0,0,0,0|1,0,1]=4 86 B4R0.2 FCCCO ACF017205 [1,1,0,0,0,0|1,0,1]=4 87 B4R0.3 CS(=O)(=O)Cl ACS013335 [1,1,0,0,0,0|1,0,1]=4 88 B4R0.3 CS(=O)(=O)F ACF024294 [1,1,0,0,0,0|1,0,1]=4 89 B4R0.3 CS(=O)(=O)O ACS013364 [1,1,0,0,0,0|1,0,0]=3 90 B4R0.3 FS(=O)(=O)O ACF024565 [1,1,0,0,0,0|2,0,0]=4 91 B4R0.3 I(=O)(=O)(=O)O ACS011316 [1,1,0,0,0,0|2,0,0]=4 92 B4R0.3 S(=O)(=O)(O)O ACS012161 [1,1,0,0,0,0|2,0,0]=4 93 B4R0.3 S(=O)(=O)(O)O ACS015755 [1,1,0,0,0,0|2,0,0]=4 94 B6R0.1 BrCC(=O)OCC ACS015691 [0,2,0,0,0,0|1,0,0]=3 95 B6R0.1 C(/C=C/C)(=O)OC ACS015752 [0,2,0,0,0,0|1,0,0]=3 96 B6R0.1 C(C)OC(CN)=O ACS015702 [0,2,0,0,0,0|1,0,0]=3 97 B6R0.1 ClCC(=O)OCC ACS015694 [0,2,0,0,0,0|1,0,0]=3 98 B6R0.1 I\C=C\C(=O)OC ACS011459 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.2 C(CC(=O)O)(=O)O ACS015709 [0,2,0,0,0,0|2,0,0]=4 100 B6R0.2 C(CC(=O)O)(=O)O ACS015731 [0,2,0,0,0,0|2,0,0]=4 101 B6R0.2 CC(=CC(=O)O)C ACS012002 [0,2,0,0,0,0|2,0,0]=4 102 B6R0.3 C(C(C)C)(=O)OC ACS015723 [0,2,0,0,0,0|1,0,0]=3 103 B6R0.3 C/C(=C/C)/B(O)O ACS020614 [0,2,0,0,0,0|2,0,0]=4 104 B6R0.3 C[C@H](C(=O)OC)O ACS010882 [0,2,0,0,0,0|1,0,0]=3 105 B6R0.3 FC(C(=O)OC)=C ACF024253 [0,2,0,0,0,0|1,0,1]=4 106 B6R0.3 FC(C(=O)OC)F ACF024197 [0,2,0,0,0,0|1,0,0]=3 107 B6R0.3 NC(CO)C(=O)O ACS011404 [0,2,0,0,0,0|2,0,0]=4 108 B6R0.3 N[C@H](CO)C(=O)O ACS011375 [0,2,0,0,0,0|2,0,0]=4 109 B6R0.3 O=C(C(=O)O)CC ACS023994 [0,2,0,0,0,0|1,0,0]=3 110 B6R0.3 O=C(C(=O)[O-])CC ACS024011 [0,2,0,0,0,0|1,0,1]=4 111 B6R0.8 OCC(C=O)(C)C ACS012227 [0,2,0,0,0,0|1,0,1]=4 112 B6R0.8 S(=O)(=O)(OC)OC ACS015685 [0,2,0,0,0,0|2,0,0]=4 113 B6R0.7 CC(C(C)(C)C)=O ACS015733 [0,2,0,0,0,0|2,0,0]=4 114 B6R0.7 FC(C(=O)C)(F)F ACF024075 [0,2,0,0,0,0|2,0,0]=4 115 B4R1.2 C1(CC1)O ACS020572 [1,0,0,1,0,0|1,0,1]=4 116 B4R1.2 CC1=CC1 ACS011913 [1,0,0,1,0,0|2,0,0]=4 117 B6R1.2 C1(CCCC1)=O ACS012220 [0,1,0,1,0,0|2,0,0]=4 118 B6R1.2 CC=1OC=CC1 ACS015370 [0,1,0,1,0,0|2,0,0]=4 119 B6R1.2 O1NC(C=C1)=O ACS018882 [0,1,0,1,0,0|1,0,1]=4 120 B6R1.2 S1C(NCC1)=O ACS011643 [0,1,0,1,0,0|1,1,0]=4 121 B6R1.2 S1CC(CC1)=O ACS010816 [0,1,0,1,0,0|1,1,0]=4 122 B6R1.5 FC1CC(C1)=O ACF021232 [0,1,0,1,0,0|2,0,0]=4