0 B7R0.4 CCCCCC(=O)O C01585 [0,0,0,0,0,0|0,0,4]=4 1 B7R0.4 CNCCCC(=O)O C15987 [0,0,0,0,0,0|1,0,3]=4 2 B7R0.4 O=CCCCC(=O)O C03273 [0,0,0,0,0,0|1,0,3]=4 3 B6R0.4 CCCCC(=O)O C00803 [1,0,0,0,0,0|0,0,3]=4 4 B6R0.4 CCNCC(=O)O C11735 [1,0,0,0,0,0|1,0,2]=4 5 B6R0.4 CSCCC(=O)O C08276 [1,0,0,0,0,0|1,0,2]=4 6 B6R0.4 N=CNCC(=O)O C02718 [1,0,0,0,0,0|2,0,1]=4 7 B6R0.4 O=CCCC(=O)O C00232 [1,0,0,0,0,0|1,0,2]=4 8 B6R0.6 CCC\C=C\C=O C08497 [1,0,0,0,0,0|0,0,2]=3 9 B6R0.6 CC\C=C/CC=O C16310 [1,0,0,0,0,0|0,0,2]=3 10 B6R0.6 CC\C=C/CCO C08492 [1,0,0,0,0,0|0,0,3]=4 11 B6R0.6 C\C=C\C=C\C=O C19249 [1,0,0,0,0,0|0,0,0]=1 12 B8R0.5 CCCC(=O)CC(=O)O C02122 [0,1,0,0,0,0|0,0,3]=4 13 B8R0.6 [*]SC(=O)\C=C\CCC C05748 [0,1,0,0,0,0|0,1,2]=4 14 B8R0.8 CCCCC(=O)C(=O)O C00902 [0,1,0,0,0,0|0,0,3]=4 15 B8R0.8 CSCCC(=O)C(=O)O C01180 [0,1,0,0,0,0|1,0,2]=4 16 B8R0.8 C\C=C/C=C(/O)C(=O)O C11354 [0,1,0,0,0,0|0,0,0]=1 17 B8R0.8 C\C=C/C=C(\O)C(=O)O C20240 [0,1,0,0,0,0|0,0,0]=1 18 B8R0.8 C\C=C\CC(=O)C(=O)O C06761 [0,1,0,0,0,0|0,0,1]=2 19 B8R0.8 O=CCCC(=O)C(=O)O C00433 [0,1,0,0,0,0|1,0,2]=4 20 B8R0.9 O=CC(=O)CCC(=O)O C02800 [0,1,0,0,0,0|1,0,2]=4 21 B8R0.28 CC(=O)CCC=C(C)C C07287 [0,1,0,0,0,0|1,0,2]=4 22 B8R0.28 CC(=O)CCCC(=O)O C02129 [0,1,0,0,0,0|0,0,3]=4 23 B8R0.28 CC(=O)NCCC(=O)O C01073 [0,1,0,0,0,0|1,0,2]=4 24 B8R0.28 N=C(N)S\C=C/C(=O)O C13695 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.28 NC(=O)N\C=C/C(=O)O C20254 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.28 O=C(O)\C=C\CC(=O)O C02214 [0,1,0,0,0,0|1,0,1]=3 27 B8R1.1 CC1=CC=C(C=O)O1 C11115 [0,0,0,1,0,0|2,0,0]=3 28 B8R1.4 CC1=CC(O)=CC=C1 C01467 [0,0,0,1,0,0|1,0,0]=2 29 B8R1.4 CC1=CC=CC(C)=C1 C07208 [0,0,0,1,0,0|2,0,0]=3 30 B8R1.4 C[C@H]1CC=CC(=O)O1 C08502 [0,0,0,1,0,0|0,0,2]=3 31 B8R1.4 ClC1=CC=CC(Cl)=C1 C19397 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.4 NC1=CC(F)=CC=C1 C11013 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.4 NC1=CC(O)=CC=C1 C05058 [0,0,0,1,0,0|2,0,0]=3 34 B8R1.4 NC1=CC=CC(N)=C1 C02454 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.4 NC1=NC(=O)NC=C1 C00380 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.4 O=C1C=CNC(=O)N1 C00106 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.4 O=C1C=CNC(=S)N1 C19304 [0,0,0,1,0,0|3,0,0]=4 38 B8R1.4 OC1=CC=CC(Cl)=C1 C14270 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.4 OC1=CC=CC(O)=C1 C01751 [0,0,0,1,0,0|2,0,0]=3 40 B8R1.4 OC1=CC=CC(O)=N1 C03056 [0,0,0,1,0,0|2,0,0]=3 41 B8R1.7 O=C(O)C1=CC=CN1 C05942 [0,0,0,1,0,0|1,0,0]=2 42 B8R1.7 O=C(O)C1=CC=CO1 C01546 [0,0,0,1,0,0|1,0,0]=2 43 B8R1.7 O=C(O)C1=NCCC1 C03564 [0,0,0,1,0,0|1,0,2]=4 44 B8R1.7 O=C(O)C1CCC=N1 C04322 [0,0,0,1,0,0|1,0,2]=4 45 B8R1.7 O=[N+]([O-])C1=CC=CO1 C14414 [0,0,0,1,0,0|2,0,1]=4 46 B8R1.7 [C@@H]1(C(=O)O)CCC=N1 C03912 [0,0,0,1,0,0|1,0,2]=4 47 B5R0.1 C=COC(C)=O C19309 [2,0,0,0,0,0|2,0,0]=4 48 B5R0.1 C=COC(C)=O C19546 [2,0,0,0,0,0|2,0,0]=4 49 B5R0.1 CCCC(=O)O C00246 [2,0,0,0,0,0|0,0,2]=4 50 B5R0.1 CNCC(=O)O C00213 [2,0,0,0,0,0|1,0,1]=4 51 B5R0.1 CSCC(=O)O C03173 [2,0,0,0,0,0|1,0,1]=4 52 B5R0.1 C\C=C\C(=O)O C01771 [2,0,0,0,0,0|0,0,0]=2 53 B5R0.1 N\C=C/C(=O)O C20253 [2,0,0,0,0,0|1,0,0]=3 54 B5R0.1 O=C(O)\C=C/Cl C06615 [2,0,0,0,0,0|1,0,0]=3 55 B5R0.1 O=C(O)\C=C\Cl C06614 [2,0,0,0,0,0|1,0,0]=3 56 B5R0.1 O=C(O)\C=C\O C12069 [2,0,0,0,0,0|1,0,0]=3 57 B5R0.1 O=CCC(=O)O C00222 [2,0,0,0,0,0|1,0,1]=4 58 B5R0.1 [*]\C=C\C(=O)O C11823 [2,0,0,0,0,0|1,0,0]=3 59 B7R0.2 CCC(=O)CC(=O)O C02233 [1,1,0,0,0,0|0,0,2]=4 60 B7R0.5 C=C\C=C(\O)C(=O)O C00596 [1,1,0,0,0,0|0,0,0]=2 61 B7R0.5 CCCC(=O)C(=O)O C06255 [1,1,0,0,0,0|0,0,2]=4 62 B7R0.5 C[Se]CC(=O)C(=O)O C18904 [1,1,0,0,0,0|1,0,1]=4 63 B7R0.5 O=CCC(=O)C(=O)O C02150 [1,1,0,0,0,0|1,0,1]=4 64 B7R0.6 CC(=O)\C=C/C(=O)O C07091 [1,1,0,0,0,0|0,0,0]=2 65 B7R0.6 NC(=O)\C=C/C(=O)O C01596 [1,1,0,0,0,0|1,0,0]=3 66 B7R0.6 O=C(O)\C=C/C(=O)O C01384 [1,1,0,0,0,0|1,0,0]=3 67 B7R0.6 O=C(O)\C=C\C(=O)O C00122 [1,1,0,0,0,0|1,0,0]=3 68 B7R0.6 O=C(O)\C=C\[N+](=O)[O-] C02231 [1,1,0,0,0,0|2,0,0]=4 69 B9R0.4 CCCC\C(Br)=C\C(=O)O C13793 [0,2,0,0,0,0|0,0,2]=4 70 B9R0.53 CC(=O)CC(=O)CC(=O)O C01757 [0,2,0,0,0,0|0,0,2]=4 71 B9R0.1 CC(=O)\C=C\C=C(/C)C=O C11480 [0,2,0,0,0,0|1,0,0]=3 72 B9R0.1 NC(=O)N\C=C/C(=O)OO C20231 [0,2,0,0,0,0|2,0,0]=4 73 B9R0.46 C\C(=C/C=C/CC=O)CO C18011 [0,2,0,0,0,0|2,0,0]=4 74 B9R0.47 N\C(=C\C=C/C=O)C(=O)O C03824 [0,2,0,0,0,0|0,0,1]=3 75 B9R0.47 O=C\C=C/C=C(/O)C(=O)O C00682 [0,2,0,0,0,0|0,0,1]=3 76 B9R0.48 O=CNC(=O)\C=C/C(=O)O C18232 [0,2,0,0,0,0|1,0,0]=3 77 B9R0.48 O=C\C=C(O)/C=C\C(=O)O C06603 [0,2,0,0,0,0|0,0,1]=3 78 B9R0.55 O=C(O)\C=C/C=C/C(=O)O C03647 [0,2,0,0,0,0|0,0,1]=3 79 B9R0.55 O=C(O)\C=C/C=C\C(=O)O C02480 [0,2,0,0,0,0|0,0,1]=3 80 B9R0.42 CNC(=O)NC(=O)C(=O)O C11117 [0,2,0,0,0,0|2,0,0]=4 81 B9R0.42 COC(=O)CC(=O)C(=O)O C03716 [0,2,0,0,0,0|1,0,1]=4 82 B7R1.2 C=C1C=CC(=O)O1 C07090 [1,0,0,1,0,0|0,0,0]=2 83 B7R1.2 O=C1C=CC(=O)N1 C07272 [1,0,0,1,0,0|2,0,0]=4 84 B7R1.3 BrC1=CC=CC=C1 C11036 [1,0,0,1,0,0|2,0,0]=4 85 B7R1.3 CC1=CC=CC=C1 C01455 [1,0,0,1,0,0|2,0,0]=4 86 B7R1.3 CC1=NC=CC=C1 C14447 [1,0,0,1,0,0|2,0,0]=4 87 B7R1.3 ClC1=CC=CC=C1 C06990 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.3 FC1=CC=CC=C1 C11272 [1,0,0,1,0,0|2,0,0]=4 89 B7R1.3 NC1=CC=CC=C1 C00292 [1,0,0,1,0,0|2,0,0]=4 90 B7R1.3 O=C1C=CCCC1 C02395 [1,0,0,1,0,0|1,0,1]=4 91 B7R1.3 OC1=CC=CC=C1 C00146 [1,0,0,1,0,0|1,0,0]=3 92 B7R1.3 OC1=CC=CC=C1 C15584 [1,0,0,1,0,0|1,0,0]=3 93 B7R1.3 OC1=CC=CC=N1 C02502 [1,0,0,1,0,0|1,0,0]=3 94 B7R1.3 [*]C1=CC=CC=C1 C03122 [1,0,0,1,0,0|2,0,0]=4 95 B7R1.3 [Hg+]C1=CC=CC=C1 C01783 [1,0,0,1,0,0|2,0,0]=4 96 B7R1.1 Cl[Hg]C1=CC=CO1 C14282 [1,0,0,1,0,0|2,0,0]=4 97 B7R1.1 O=CC1=CC=CO1 C14279 [1,0,0,1,0,0|1,0,0]=3 98 B7R1.1 OCC1=CC=CO1 C20441 [1,0,0,1,0,0|1,0,1]=4 99 B9R1.13 O=C(O)CC1=CC=CS1 C02595 [0,1,0,1,0,0|1,0,0]=3 100 B9R1.13 O=C(O)CC1=CNC=N1 C02835 [0,1,0,1,0,0|1,0,1]=4 101 B9R1.34 CC1=CC(C)=CC(C)=C1 C14508 [0,1,0,1,0,0|2,0,0]=4 102 B9R1.34 CC1=CC(O)=CC(=O)O1 C02752 [0,1,0,1,0,0|0,0,0]=2 103 B9R1.34 CC1=CC(O)=CC(O)=C1 C00727 [0,1,0,1,0,0|1,0,0]=3 104 B9R1.34 OC1=CC(O)=CC(O)=C1 C02183 [0,1,0,1,0,0|2,0,0]=4 105 B9R1.41 NC1=C(C(=O)O)N=CN1 C05516 [0,1,0,1,0,0|2,0,0]=4 106 B9R1.1 C=CC1=CC=C(O)C=C1 C05627 [0,1,0,1,0,0|1,0,1]=4 107 B9R1.1 CCC1=CC=C(O)C=C1 C13637 [0,1,0,1,0,0|1,0,1]=4 108 B9R1.1 CNC1=CC=C(O)C=C1 C11206 [0,1,0,1,0,0|2,0,0]=4 109 B9R1.1 O=CC1=CC=C(O)C=C1 C00633 [0,1,0,1,0,0|2,0,0]=4 110 B9R1.2 CC1=CC=CC(C=O)=C1 C07209 [0,1,0,1,0,0|1,0,0]=3 111 B9R1.2 CC1=CC=CC(CO)=C1 C07216 [0,1,0,1,0,0|1,0,0]=3 112 B9R1.2 CCC1=CC(O)=CC=C1 C14386 [0,1,0,1,0,0|1,0,0]=3 113 B9R1.2 CCC1=CC=CC(C)=C1 C14522 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.2 O=CC1=CC=CC(O)=C1 C03067 [0,1,0,1,0,0|1,0,1]=4 115 B9R1.2 OCC1=CC=CC(O)=C1 C03351 [0,1,0,1,0,0|1,0,0]=3 116 B9R1.2 ONC1=CC(O)=CC=C1 C14602 [0,1,0,1,0,0|2,0,0]=4 117 B9R1.3 CC1=C(O)C(=O)C=CO1 C11918 [0,1,0,1,0,0|1,0,0]=3 118 B9R1.3 CC1=CC=CC(C)=C1C C14518 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.3 CC1=CC=CC(C)=C1N C11004 [0,1,0,1,0,0|2,0,0]=4 120 B9R1.3 CC1=CC=CC(O)=C1O C02923 [0,1,0,1,0,0|0,0,1]=3 121 B9R1.3 CC1=CC=C[C@H](O)[C@@H]1O C04592 [0,1,0,1,0,0|0,0,2]=4 122 B9R1.3 OC1=C(Br)C=CC=C1Br C16247 [0,1,0,1,0,0|2,0,0]=4 123 B9R1.3 OC1=C(Cl)C=CC=C1Cl C07096 [0,1,0,1,0,0|2,0,0]=4 124 B9R1.3 OC1=CC=CC(Cl)=C1O C05618 [0,1,0,1,0,0|1,0,1]=4 125 B9R1.3 OC1=CC=CC(F)=C1O C16472 [0,1,0,1,0,0|1,0,1]=4 126 B9R1.3 OC1=CC=CC(O)=C1O C01108 [0,1,0,1,0,0|1,0,1]=4 127 B9R1.5 O=C1C=CC=CC=C1O C15474 [0,1,0,1,0,0|0,0,1]=3 128 B9R1.11 [*]SC(=O)C1=CC=CN1 C12483 [0,1,0,1,0,0|1,1,0]=4 129 B9R1.11 [*]SC(=O)C1=CC=CN1 C21567 [0,1,0,1,0,0|1,1,0]=4 130 B9R1.21 O=CC1=CC=C(C=O)O1 C20899 [0,1,0,1,0,0|1,0,0]=3 131 B9R1.21 O=CC1=CC=C(CO)O1 C11101 [0,1,0,1,0,0|1,0,1]=4 132 B9R1.6 CC(=O)C1=CC=CC=C1 C07113 [0,1,0,1,0,0|1,0,1]=4 133 B9R1.6 NC(=O)C1=CC=CC=C1 C09815 [0,1,0,1,0,0|1,0,1]=4 134 B9R1.6 NC(=O)C1=CC=NC=C1 C02421 [0,1,0,1,0,0|1,0,1]=4 135 B9R1.6 NC(=O)C1=CN=CC=C1 C00153 [0,1,0,1,0,0|1,0,1]=4 136 B9R1.6 NC(=O)C1=CN=CC=N1 C01956 [0,1,0,1,0,0|2,0,0]=4 137 B9R1.6 NC(=O)C1=NC=CC=C1 C01950 [0,1,0,1,0,0|1,0,1]=4 138 B9R1.6 O=C(Cl)C1=CC=CC=C1 C19168 [0,1,0,1,0,0|1,0,1]=4 139 B9R1.6 O=C(O)C1=CC=CC=C1 C00180 [0,1,0,1,0,0|0,0,1]=3 140 B9R1.6 O=C(O)C1=CC=CC=C1 C00539 [0,1,0,1,0,0|0,0,1]=3 141 B9R1.6 O=C(O)C1=CC=NC=C1 C07446 [0,1,0,1,0,0|0,0,1]=3 142 B9R1.6 O=C(O)C1=CCCCC1 C12101 [0,1,0,1,0,0|0,0,2]=4 143 B9R1.6 O=C(O)C1=CCCNC1 C10149 [0,1,0,1,0,0|0,0,2]=4 144 B9R1.6 O=C(O)C1=CCNCC1 C13694 [0,1,0,1,0,0|0,0,2]=4 145 B9R1.6 O=C(O)C1=CN=CC=C1 C00253 [0,1,0,1,0,0|0,0,1]=3 146 B9R1.6 O=C(O)C1=NC=CC=C1 C10164 [0,1,0,1,0,0|0,0,1]=3 147 B9R1.6 O=C(O)C1=NC=CN=C1 C19915 [0,1,0,1,0,0|1,0,0]=3 148 B9R1.6 O=C(O)[C@@H]1CC=CCN1 C08268 [0,1,0,1,0,0|0,0,2]=4 149 B9R1.40 O[C@H]1C=CC=C[C@]1(O)F C16484 [0,1,0,1,0,0|1,0,1]=4 150 B9R1.35 O=C(O)C1=CC=C(O)N1 C19721 [0,1,0,1,0,0|1,0,0]=3 151 B9R1.69 CC1=C(Cl)C=CC(O)=C1 C14331 [0,1,0,1,0,0|1,0,0]=3 152 B9R1.69 CC1=C(N)C=CC(Cl)=C1 C19169 [0,1,0,1,0,0|2,0,0]=4 153 B9R1.69 CC1=C(N)C=CC(N)=C1 C19386 [0,1,0,1,0,0|2,0,0]=4 154 B9R1.69 CC1=CC(C)=C(C)C=C1 C14533 [0,1,0,1,0,0|2,0,0]=4 155 B9R1.69 CC1=CC(C)=C(N)C=C1 C11003 [0,1,0,1,0,0|2,0,0]=4 156 B9R1.69 CC1=CC(C)=C(O)C=C1 C14582 [0,1,0,1,0,0|2,0,0]=4 157 B9R1.69 CC1=CC(Cl)=CC=C1O C03359 [0,1,0,1,0,0|2,0,0]=4 158 B9R1.69 CC1=CC(N)=C(C)C=C1 C18993 [0,1,0,1,0,0|2,0,0]=4 159 B9R1.69 CC1=CC(O)=C(O)C=C1 C06730 [0,1,0,1,0,0|1,0,0]=3 160 B9R1.69 CC1=CC=C(O)C(Cl)=C1 C15220 [0,1,0,1,0,0|2,0,0]=4 161 B9R1.69 NC1=C(O)C=C(Cl)C=C1 C20669 [0,1,0,1,0,0|2,0,0]=4 162 B9R1.69 NC1=CC(O)=C(O)C=C1 C18351 [0,1,0,1,0,0|2,0,0]=4 163 B9R1.69 NC1=CC(O)=CC=C1O C14604 [0,1,0,1,0,0|2,0,0]=4 164 B9R1.69 O=C1C=CC(=O)C(O)=C1 C07103 [0,1,0,1,0,0|2,0,0]=4 165 B9R1.69 O=C1C=CC(Br)=CC1=O C14846 [0,1,0,1,0,0|2,0,0]=4 166 B9R1.69 OC1=C(Cl)C=CC(Cl)=C1 C06602 [0,1,0,1,0,0|2,0,0]=4 167 B9R1.69 OC1=C(O)C=C(Br)C=C1 C14843 [0,1,0,1,0,0|2,0,0]=4 168 B9R1.69 OC1=CC(Cl)=C(Cl)C=C1 C14462 [0,1,0,1,0,0|2,0,0]=4 169 B9R1.69 OC1=CC(Cl)=C(O)C=C1 C06601 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.69 OC1=CC=C(Cl)C=C1O C02375 [0,1,0,1,0,0|2,0,0]=4 171 B9R1.69 OC1=CC=C(F)C=C1O C16473 [0,1,0,1,0,0|2,0,0]=4 172 B9R1.69 OC1=CC=C(O)C(O)=C1 C02814 [0,1,0,1,0,0|2,0,0]=4 173 B9R1.69 OC1=CC=C(O)C(O)=N1 C03458 [0,1,0,1,0,0|2,0,0]=4