0 B5R0.2 BrCCCC#N AC190285 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.2 BrCCCC=C AC500173 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.2 C#CCCCN LN00001154 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.2 C(CCI)CCl LN00199790 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.2 C=CCNC#N AC010474 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.2 CNCCCO AC510766 [0,0,0,0,0,0|1,0,3]=4 6 B5R0.2 COCCNN LN00005546 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.2 ClCCCC#N AC130176 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.2 NCCCCBr AC511924 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.2 NCCCCO AC180225 [0,0,0,0,0,0|1,0,3]=4 10 B5R0.2 NNCCC#N AC170061 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.2 O=CNNC=O AC130272 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.2 OCCCC#N AC130359 [0,0,0,0,0,0|1,0,3]=4 13 B5R0.2 OCCCCBr AC030135 [0,0,0,0,0,0|1,0,3]=4 14 B4R0.2 BrCCC#N AC130357 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.2 C=CCNN LN00005406 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.2 CNCCN AC182659 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 CNCCO AC500171 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.2 ClCCCI AC511281 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.2 NCCC#N AC130167 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.2 OCCC#C AC180055 [1,0,0,0,0,0|0,0,3]=4 21 B4R0.2 OCCC#N AC130358 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.2 OCCCBr AC500014 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.2 OCCCO AC510799 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.4 CC(=O)CCCCl AC511746 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.4 CC(=O)OCCBr AC511000 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.4 CCCOC(N)=O AC512151 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.4 COCCC(O)=O AC100057 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.4 CSCCC(O)=O HY-101401 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.4 NC(=S)NCC=C HY-B0543 [0,1,0,0,0,0|1,1,0]=3 30 B6R0.4 OC(=O)CCC#C AC510868 [0,1,0,0,0,0|0,0,2]=3 31 B6R0.4 OC(=O)CCC#N AC512077 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.4 OC(=O)CCC=C AC511045 [0,1,0,0,0,0|0,0,0]=1 33 B6R0.4 OC(=O)CCCBr AC511629 [0,1,0,0,0,0|1,0,1]=3 34 B6R0.4 [O-]C(=O)CCC#C HY-15286 [0,1,0,0,0,0|0,0,2]=3 35 B6R0.6 ClCCCCC=O AC511901 [0,1,0,0,0,0|0,0,2]=3 36 B6R0.6 OCCCCC=O AC511239 [0,1,0,0,0,0|0,0,2]=3 37 B6R1.1 C1=CC=NC=C1 AC130348 [0,0,0,1,0,0|1,0,2]=4 38 B6R1.1 C1=CC=NN=C1 AC510717 [0,0,0,1,0,0|3,0,0]=4 39 B6R1.1 C1=C[C-]=NC=C1 AC310091 [0,0,0,1,0,0|2,0,1]=4 40 B6R1.1 C1CC=CCO1 AC220033 [0,0,0,1,0,0|2,0,0]=3 41 B6R1.1 C1CC=CCS1 AC010335 [0,0,0,1,0,0|2,0,0]=3 42 B6R1.1 C1COC=CC1 AC220191 [0,0,0,1,0,0|0,0,2]=3 43 B6R1.2 BrC1=COC=C1 AC130126 [0,0,0,1,0,0|2,0,1]=4 44 B6R1.2 BrC1=CSC=C1 AC510982 [0,0,0,1,0,0|2,0,1]=4 45 B6R1.2 BrC1=NNC=C1 AC181278 [0,0,0,1,0,0|3,0,0]=4 46 B6R1.2 C1=C(Br)NN=C1 LN00003049 [0,0,0,1,0,0|3,0,0]=4 47 B6R1.2 C1=CON=C1Br LN00190967 [0,0,0,1,0,0|3,0,0]=4 48 B6R1.2 C1=CSC=C1I LN00177299 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.2 C1CSCC1=O LN00009539 [0,0,0,1,0,0|1,0,1]=3 50 B6R1.2 CC1=CCCC1 AC220188 [0,0,0,1,0,0|1,0,1]=3 51 B6R1.2 CC1=NNC=C1 AC130325 [0,0,0,1,0,0|3,0,0]=4 52 B6R1.2 IC1=CC=CS1 AC510730 [0,0,0,1,0,0|2,0,1]=4 53 B6R1.2 IC1=NNC=C1 AC040037 [0,0,0,1,0,0|3,0,0]=4 54 B6R1.2 NC1=CSC=C1 AC010284 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.2 NC1=NCCC1 AC020022 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.2 NC1=NNC=C1 AC130171 [0,0,0,1,0,0|3,0,0]=4 57 B6R1.2 O=C1CC=NN1 AC250038 [0,0,0,1,0,0|2,0,1]=4 58 B6R1.2 O=C1CCNC1 AC220156 [0,0,0,1,0,0|1,0,1]=3 59 B6R1.2 O=C1CCNC1 AC511910 [0,0,0,1,0,0|1,0,1]=3 60 B6R1.2 O=C1CCNN1 AC130160 [0,0,0,1,0,0|2,0,0]=3 61 B6R1.2 O=C1CCOC1 AC220014 [0,0,0,1,0,0|1,0,1]=3 62 B6R1.2 O=C1NC=CN1 AC180428 [0,0,0,1,0,0|2,0,1]=4 63 B6R1.2 O=C1NCCO1 AC510795 [0,0,0,1,0,0|2,0,1]=4 64 B6R1.2 OC1=CC=NN1 AC200038 [0,0,0,1,0,0|2,0,1]=4 65 B6R1.3 O=CNC1CC1 AC021249 [0,0,0,1,0,0|1,0,2]=4 66 B6R1.6 O=CC1CCC1 AC050499 [0,0,0,1,0,0|0,0,2]=3 67 B3R0.1 CCC[CH2-] AC310111 [2,0,0,0,0,0|0,0,2]=4 68 B3R0.1 NCCBr AC500278 [2,0,0,0,0,0|2,0,0]=4 69 B3R0.1 NCCS HY-77591 [2,0,0,0,0,0|1,1,0]=4 70 B3R0.1 NCCS HY-77591A [2,0,0,0,0,0|1,1,0]=4 71 B3R0.1 OCCF AC500326 [2,0,0,0,0,0|1,0,1]=4 72 B5R0.1 CC(=O)CC#N AC511126 [1,1,0,0,0,0|1,0,1]=4 73 B5R0.1 CCCC([O-])=O HY-B0350A [1,1,0,0,0,0|0,0,1]=3 74 B5R0.1 CCOC(N)=O HY-B1207 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.1 CNCC(O)=O AC500168 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.1 NCCC(N)=O AC510910 [1,1,0,0,0,0|1,0,0]=3 77 B5R0.1 NCCS(O)=O HY-100803 [1,1,0,0,0,0|2,0,0]=4 78 B5R0.1 OC(=O)CC#C AC511130 [1,1,0,0,0,0|0,0,2]=4 79 B5R0.1 OCC[N+]([O-])=O AC510890 [1,1,0,0,0,0|2,0,0]=4 80 B5R0.3 BrC(C=O)C=O AC181018 [1,1,0,0,0,0|1,0,0]=3 81 B7R0.2 CC[C@H](C)CC(O)=O AC181465 [0,2,0,0,0,0|0,0,2]=4 82 B7R0.3 COC(=O)CCCBr AC511051 [0,2,0,0,0,0|1,0,1]=4 83 B7R0.3 COC(=O)CCCN AC510644 [0,2,0,0,0,0|1,0,1]=4 84 B7R0.5 CCC[C@H](N)C(O)=O AC180580 [0,2,0,0,0,0|0,0,2]=4 85 B7R0.5 COC[C@@H](N)C(O)=O AC021210 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.5 COC[C@H](N)C(O)=O AC511991 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.5 NC(CCO)C(O)=O AC511583 [0,2,0,0,0,0|1,0,1]=4 88 B7R0.5 NCCC(N)C(O)=O AC511576 [0,2,0,0,0,0|1,0,1]=4 89 B7R0.5 NCC[C@H](N)C(O)=O HY-101414 [0,2,0,0,0,0|1,0,1]=4 90 B7R0.5 NCC[C@H](O)C(O)=O AC181087 [0,2,0,0,0,0|1,0,1]=4 91 B7R0.5 N[C@@H](CC#C)C(O)=O AC030195 [0,2,0,0,0,0|0,0,2]=4 92 B7R0.5 N[C@@H](CCO)C(O)=O AC180567 [0,2,0,0,0,0|1,0,1]=4 93 B7R0.4 COCCCC(O)=O AC100091 [0,2,0,0,0,0|0,0,2]=4 94 B7R0.6 CC(=O)CCC(C)=O AC130061 [0,2,0,0,0,0|0,0,1]=3 95 B7R0.6 CN(C)CCC(O)=O AC511515 [0,2,0,0,0,0|1,0,1]=4 96 B5R1.1 C1CC=CO1 AC220197 [1,0,0,1,0,0|0,0,1]=3 97 B5R1.1 N1C=CC=N1 AC130500 [1,0,0,1,0,0|2,0,0]=4 98 B5R1.1 N1C=CN=C1 HY-D0837 [1,0,0,1,0,0|2,0,0]=4 99 B5R1.1 S1C=CC=N1 AC050496 [1,0,0,1,0,0|2,0,0]=4 100 B5R1.1 S1C=CN=C1 AC130315 [1,0,0,1,0,0|1,1,0]=4 101 B5R1.2 O=C1CCC1 AC130256 [1,0,0,1,0,0|0,0,1]=3 102 B5R1.2 O=C1COC1 AC130304 [1,0,0,1,0,0|1,0,1]=4 103 B5R1.2 O=C1CSC1 AC010018 [1,0,0,1,0,0|1,0,1]=4 104 B7R1.1 C1=CNC(=C1)C=O LN00008368 [0,1,0,1,0,0|0,0,2]=4 105 B7R1.1 C1CCC(C1)C=O LN00189003 [0,1,0,1,0,0|0,0,2]=4 106 B7R1.1 O=CC1=CC=CN1 AC180090 [0,1,0,1,0,0|0,0,2]=4 107 B7R1.1 O=CC1=CC=CS1 AC511013 [0,1,0,1,0,0|0,0,2]=4 108 B7R1.1 O=CC1=CN=CO1 AC051098 [0,1,0,1,0,0|1,0,1]=4 109 B7R1.1 O=CC1=CN=CS1 AC181432 [0,1,0,1,0,0|1,0,1]=4 110 B7R1.1 O=CC1=CNC=C1 AC280042 [0,1,0,1,0,0|0,0,2]=4 111 B7R1.1 O=CC1=CNC=N1 AC180818 [0,1,0,1,0,0|1,0,1]=4 112 B7R1.1 O=CC1=CSC=C1 AC180098 [0,1,0,1,0,0|0,0,2]=4 113 B7R1.1 O=CC1=CSC=N1 AC511667 [0,1,0,1,0,0|1,0,1]=4 114 B7R1.1 O=CC1=NC=CS1 AC180755 [0,1,0,1,0,0|1,0,1]=4 115 B7R1.1 O=CC1=NNC=C1 AC200098 [0,1,0,1,0,0|1,0,1]=4 116 B7R1.1 O=CC1CCCC1 AC020554 [0,1,0,1,0,0|0,0,2]=4 117 B7R1.1 O=CC1CCOC1 AC220027 [0,1,0,1,0,0|0,0,2]=4 118 B7R1.1 OCC1CC=CC1 AC181767 [0,1,0,1,0,0|0,0,2]=4 119 B7R1.2 C1[C@H](COC1=O)N LN00239300 [0,1,0,1,0,0|1,0,1]=4 120 B7R1.2 N[C@@H]1CNC(=O)C1 AC190037 [0,1,0,1,0,0|1,0,1]=4 121 B7R1.2 O=C1CCC(=O)C1 AC170075 [0,1,0,1,0,0|0,0,1]=3 122 B7R1.2 O=C1NC(=O)C=C1 AC500013 [0,1,0,1,0,0|1,0,1]=4 123 B7R1.2 O[C@@H]1CNC(=O)C1 AC180993 [0,1,0,1,0,0|1,0,1]=4 124 B7R1.3 C=C1CCNCC1 AC050993 [0,1,0,1,0,0|1,0,1]=4 125 B7R1.3 C=C1CCNCC1 AC220141 [0,1,0,1,0,0|1,0,1]=4 126 B7R1.3 C=C1CCOCC1 AC220043 [0,1,0,1,0,0|1,0,1]=4 127 B7R1.3 CC1=CCCCC1 AC220166 [0,1,0,1,0,0|1,0,1]=4 128 B7R1.3 CC1=CCNCC1 AC250025 [0,1,0,1,0,0|1,0,1]=4 129 B7R1.3 CC1=CCOCC1 AC220042 [0,1,0,1,0,0|1,0,1]=4 130 B7R1.3 O=C1CCCOC1 AC220056 [0,1,0,1,0,0|0,0,2]=4 131 B7R1.3 O=C1CCOCC1 AC180169 [0,1,0,1,0,0|0,0,2]=4 132 B7R1.3 O=C1CCSCC1 AC180170 [0,1,0,1,0,0|0,0,2]=4 133 B7R1.3 O=C1CNCCN1 AC181220 [0,1,0,1,0,0|1,0,1]=4 134 B7R1.3 O=C1COCCN1 AC130162 [0,1,0,1,0,0|1,0,1]=4 135 B7R1.3 O=C1NC=CC=N1 AC180285 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.3 O=C1NN=CC=C1 AC180688 [0,1,0,1,0,0|1,0,1]=4 137 B7R1.4 BrC1CCOC1=O AC130063 [0,1,0,1,0,0|1,0,1]=4 138 B7R1.4 NN1CCCC1=O AC050447 [0,1,0,1,0,0|1,0,1]=4 139 B7R1.4 N[C@@H]1CCOC1=O AC511454 [0,1,0,1,0,0|1,0,1]=4 140 B7R1.4 N[C@@H]1CONC1=O HY-B0030 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.4 N[C@H]1CCOC1=O AC511602 [0,1,0,1,0,0|1,0,1]=4 142 B7R1.4 N[C@H]1CCSC1=O HY-101404A [0,1,0,1,0,0|1,0,1]=4 143 B7R1.4 N[C@H]1CONC1=O HY-B1122 [0,1,0,1,0,0|2,0,0]=4 144 B7R1.4 O[C@H]1CCNC1=O AC182048 [0,1,0,1,0,0|1,0,1]=4 145 B7R1.10 O=C1CC(C1)C#N AC200074 [0,1,0,1,0,0|1,0,1]=4 146 B7R1.12 C1C(C1F)C(=O)O LN00218531 [0,1,0,1,0,0|1,0,1]=4 147 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O LN00204303 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.12 C1[C@H]([C@H]1F)C(=O)O LN00111579 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.12 OC(=O)[C@H]1C[C@@H]1F AC050918 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.14 O=S1(=O)OCC=C1 AC182695 [0,1,0,1,0,0|2,0,0]=4 151 B7R1.18 NC(=O)C1CCC1 AC180388 [0,1,0,1,0,0|0,0,2]=4 152 B7R1.18 NC(=O)C1CNC1 AC070069 [0,1,0,1,0,0|1,0,1]=4 153 B7R1.18 OC(=O)C1CCC1 AC131374 [0,1,0,1,0,0|0,0,2]=4 154 B7R1.18 OC(=O)C1CCN1 AC180596 [0,1,0,1,0,0|1,0,1]=4 155 B7R1.18 OC(=O)C1COC1 AC511276 [0,1,0,1,0,0|1,0,1]=4