0 B9R1.69 CC1=C(Cl)C=C(Cl)C=C1 C18300 [0,0,0,0,0,0|4,0,0]=4 1 B9R1.69 CC1=C(Cl)C=CC(O)=C1 C14331 [0,0,0,0,0,0|4,0,0]=4 2 B9R1.69 CC1=C(N)C=C(Cl)C=C1 C19366 [0,0,0,0,0,0|4,0,0]=4 3 B9R1.69 CC1=C(N)C=C(N)C=C1 C14401 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.69 CC1=C(N)C=CC(Cl)=C1 C19169 [0,0,0,0,0,0|4,0,0]=4 5 B9R1.69 CC1=C(N)C=CC(N)=C1 C19386 [0,0,0,0,0,0|4,0,0]=4 6 B9R1.69 CC1=CC(C)=C(C)C=C1 C14533 [0,0,0,0,0,0|3,0,0]=3 7 B9R1.69 CC1=CC(C)=C(N)C=C1 C11003 [0,0,0,0,0,0|3,0,0]=3 8 B9R1.69 CC1=CC(C)=C(O)C=C1 C14582 [0,0,0,0,0,0|2,0,1]=3 9 B9R1.69 CC1=CC(Cl)=CC=C1O C03359 [0,0,0,0,0,0|3,0,1]=4 10 B9R1.69 CC1=CC(N)=C(C)C=C1 C18993 [0,0,0,0,0,0|3,0,0]=3 11 B9R1.69 CC1=CC(O)=C(O)C=C1 C06730 [0,0,0,0,0,0|1,0,1]=2 12 B9R1.69 CC1=CC=C(O)C(Cl)=C1 C15220 [0,0,0,0,0,0|2,0,1]=3 13 B9R1.69 ClC1=CC(Cl)=C(Cl)C=C1 C06594 [0,0,0,0,0,0|4,0,0]=4 14 B9R1.69 NC1=C(Cl)C=CC(Cl)=C1 C14712 [0,0,0,0,0,0|4,0,0]=4 15 B9R1.69 NC1=C(O)C=C(Cl)C=C1 C20669 [0,0,0,0,0,0|3,0,0]=3 16 B9R1.69 NC1=CC(N)=C(Cl)C=C1 C19365 [0,0,0,0,0,0|4,0,0]=4 17 B9R1.69 NC1=CC(O)=C(O)C=C1 C18351 [0,0,0,0,0,0|2,0,1]=3 18 B9R1.69 NC1=CC(O)=CC=C1O C14604 [0,0,0,0,0,0|3,0,1]=4 19 B9R1.69 NC1=CC=C(Cl)C(Cl)=C1 C02791 [0,0,0,0,0,0|4,0,0]=4 20 B9R1.69 NC1=CC=C(Cl)C=C1Cl C14419 [0,0,0,0,0,0|4,0,0]=4 21 B9R1.69 NC1=CC=C(Cl)C=C1N C19207 [0,0,0,0,0,0|4,0,0]=4 22 B9R1.69 O=C1C=CC(=O)C(O)=C1 C07103 [0,0,0,0,0,0|2,0,0]=2 23 B9R1.69 O=C1C=CC(Br)=CC1=O C14846 [0,0,0,0,0,0|2,0,1]=3 24 B9R1.69 OC1=C(Br)C=C(Br)C=C1 C14521 [0,0,0,0,0,0|3,0,1]=4 25 B9R1.69 OC1=C(Cl)C=CC(Cl)=C1 C06602 [0,0,0,0,0,0|3,0,0]=3 26 B9R1.69 OC1=C(O)C=C(Br)C=C1 C14843 [0,0,0,0,0,0|2,0,1]=3 27 B9R1.69 OC1=CC(Cl)=C(Cl)C=C1 C14462 [0,0,0,0,0,0|4,0,0]=4 28 B9R1.69 OC1=CC(Cl)=C(O)C=C1 C06601 [0,0,0,0,0,0|3,0,1]=4 29 B9R1.69 OC1=CC=C(Cl)C=C1Cl C02625 [0,0,0,0,0,0|3,0,1]=4 30 B9R1.69 OC1=CC=C(Cl)C=C1O C02375 [0,0,0,0,0,0|2,0,1]=3 31 B9R1.69 OC1=CC=C(F)C=C1O C16473 [0,0,0,0,0,0|2,0,1]=3 32 B9R1.69 OC1=CC=C(O)C(O)=C1 C02814 [0,0,0,0,0,0|2,0,1]=3 33 B9R1.69 OC1=CC=C(O)C(O)=N1 C03458 [0,0,0,0,0,0|3,0,1]=4 34 B8R1.3 CC1=CC=C(C)C=C1 C06756 [1,0,0,0,0,0|2,0,0]=3 35 B8R1.3 CC1=CC=C(Cl)C=C1 C14451 [1,0,0,0,0,0|2,0,0]=3 36 B8R1.3 CC1=CC=C(O)C=C1 C01468 [1,0,0,0,0,0|1,0,1]=3 37 B8R1.3 ClC1=CC=C(Cl)C=C1 C07092 [1,0,0,0,0,0|3,0,0]=4 38 B8R1.3 NC1=CC=C(Cl)C=C1 C14450 [1,0,0,0,0,0|3,0,0]=4 39 B8R1.3 NC1=CC=C(F)C=C1 C11014 [1,0,0,0,0,0|3,0,0]=4 40 B8R1.3 NC1=CC=C(N)C=C1 C19499 [1,0,0,0,0,0|3,0,0]=4 41 B8R1.3 NC1=CC=C(O)C=C1 C02372 [1,0,0,0,0,0|2,0,1]=4 42 B8R1.3 O=C1C=CC(=O)C=C1 C00472 [1,0,0,0,0,0|2,0,0]=3 43 B8R1.3 O=C1C=CC(=O)NN1 C18474 [1,0,0,0,0,0|2,0,0]=3 44 B8R1.3 OC1=CC=C(Br)C=C1 C14453 [1,0,0,0,0,0|2,0,1]=4 45 B8R1.3 OC1=CC=C(Cl)C=C1 C02124 [1,0,0,0,0,0|2,0,1]=4 46 B8R1.3 OC1=CC=C(F)C=C1 C16485 [1,0,0,0,0,0|2,0,1]=4 47 B8R1.3 OC1=CC=C(O)C=C1 C00530 [1,0,0,0,0,0|2,0,1]=4 48 B8R1.3 OC1=CC=C(O)N=C1 C01059 [1,0,0,0,0,0|1,0,2]=4 49 B8R1.3 [*]C1=CC=C(N)C=C1 C03084 [1,0,0,0,0,0|3,0,0]=4 50 B8R1.3 [O]C1=CC=C(O)C=C1 C02389 [1,0,0,0,0,0|2,0,1]=4 51 B8R1.4 CC1=CC(O)=CC=C1 C01467 [1,0,0,0,0,0|1,0,0]=2 52 B8R1.4 CC1=CC=CC(C)=C1 C07208 [1,0,0,0,0,0|2,0,0]=3 53 B8R1.4 ClC1=CC=CC(Cl)=C1 C19397 [1,0,0,0,0,0|3,0,0]=4 54 B8R1.4 NC1=CC(F)=CC=C1 C11013 [1,0,0,0,0,0|3,0,0]=4 55 B8R1.4 NC1=CC(O)=CC=C1 C05058 [1,0,0,0,0,0|2,0,0]=3 56 B8R1.4 NC1=CC=CC(N)=C1 C02454 [1,0,0,0,0,0|3,0,0]=4 57 B8R1.4 OC1=CC=CC(Cl)=C1 C14270 [1,0,0,0,0,0|2,0,0]=3 58 B8R1.4 OC1=CC=CC(O)=C1 C01751 [1,0,0,0,0,0|2,0,0]=3 59 B8R1.4 OC1=CC=CC(O)=N1 C03056 [1,0,0,0,0,0|3,0,0]=4 60 B8R1.5 CC1=C(C)C=CC=C1 C07212 [1,0,0,0,0,0|3,0,0]=4 61 B8R1.5 CC1=C(N)C=CC=C1 C14403 [1,0,0,0,0,0|3,0,0]=4 62 B8R1.5 CC1=CC=CC=C1O C01542 [1,0,0,0,0,0|2,0,0]=3 63 B8R1.5 ClC1=C(Cl)C=CC=C1 C14328 [1,0,0,0,0,0|3,0,0]=4 64 B8R1.5 N=C1C=CC=CC1=O C17500 [1,0,0,0,0,0|2,0,0]=3 65 B8R1.5 NC1=C(F)C=CC=C1 C11010 [1,0,0,0,0,0|3,0,0]=4 66 B8R1.5 NC1=C(N)C=CC=C1 C14402 [1,0,0,0,0,0|3,0,0]=4 67 B8R1.5 NC1=CC=CC=C1O C01987 [1,0,0,0,0,0|2,0,0]=3 68 B8R1.5 O=C1C=CC=CC1=O C02351 [1,0,0,0,0,0|1,0,1]=3 69 B8R1.5 O=C1C=CNC=C1O C03927 [1,0,0,0,0,0|2,0,0]=3 70 B8R1.5 OC1=C(Br)C=CC=C1 C14841 [1,0,0,0,0,0|2,0,0]=3 71 B8R1.5 OC1=C(O)C=CC=C1 C01785 [1,0,0,0,0,0|1,0,1]=3 72 B8R1.5 OC1=CC=CC=C1Cl C14219 [1,0,0,0,0,0|2,0,0]=3 73 B8R1.5 OC1=CC=CC=C1I C01874 [1,0,0,0,0,0|2,0,0]=3 74 B8R1.5 OC1=CC=CC=C1O C00090 [1,0,0,0,0,0|1,0,1]=3 75 B8R1.5 OC1=CC=CC=C1O C15571 [1,0,0,0,0,0|1,0,1]=3 76 B8R1.5 OC1=CC=NC=C1O C02932 [1,0,0,0,0,0|2,0,1]=4 77 B8R1.5 [O]C1=C(O)C=CC=C1 C05060 [1,0,0,0,0,0|1,0,1]=3 78 B10R1.22 CC1=C(O)C(O)=CC(Cl)=C1 C03591 [0,1,0,0,0,0|2,0,1]=4 79 B10R1.22 CC1=C(O)C=C(O)C=C1O C16401 [0,1,0,0,0,0|3,0,0]=4 80 B10R1.22 CC1=CC(C)=C(N)C(C)=C1 C19540 [0,1,0,0,0,0|3,0,0]=4 81 B10R1.22 CC1=CC(O)=CC(O)=C1O C03338 [0,1,0,0,0,0|2,0,1]=4 82 B10R1.22 O=C1C=C(Cl)C(=O)C(Cl)=C1 C21103 [0,1,0,0,0,0|3,0,0]=4 83 B10R1.22 OC1=C(O)C(Cl)=CC(Cl)=C1 C02933 [0,1,0,0,0,0|2,0,1]=4 84 B10R1.22 OC1=CC(O)=C(O)C(Cl)=C1 C06328 [0,1,0,0,0,0|2,0,1]=4 85 B10R1.22 OC1=CC(O)=C(O)C(O)=C1 C03743 [0,1,0,0,0,0|2,0,1]=4 86 B10R1.25 COC1=C(N)C=C(C)C=C1 C19216 [0,1,0,0,0,0|2,0,1]=4 87 B10R1.30 OCC1=CC(O)=CC=C1O C10792 [0,1,0,0,0,0|2,0,1]=4 88 B10R1.118 CC1=C(O)C=C(O)C(O)=C1 C18317 [0,1,0,0,0,0|1,0,1]=3 89 B10R1.118 CC1=CC(=O)C(O)=CC1=O C18316 [0,1,0,0,0,0|2,0,0]=3 90 B10R1.118 CC1=CC(C)=C(C)C=C1C C14534 [0,1,0,0,0,0|3,0,0]=4 91 B10R1.118 CC1=CC(C)=C(N)C=C1C C19539 [0,1,0,0,0,0|3,0,0]=4 92 B10R1.118 O=C1C=C(Cl)C(=O)C=C1Cl C21104 [0,1,0,0,0,0|3,0,0]=4 93 B10R1.118 O=C1C=C(Cl)C(=O)C=C1O C21105 [0,1,0,0,0,0|2,0,0]=3 94 B10R1.118 OC1=C(Cl)C=C(Cl)C(Cl)=C1 C07101 [0,1,0,0,0,0|3,0,0]=4 95 B10R1.118 OC1=CC(Cl)=C(O)C=C1Cl C06600 [0,1,0,0,0,0|3,0,0]=4 96 B10R1.118 OC1=CC(O)=C(O)C=C1Cl C07102 [0,1,0,0,0,0|2,0,1]=4 97 B10R1.119 OC1=C(O)C(Cl)=CC=C1Cl C07094 [0,1,0,0,0,0|3,0,0]=4 98 B10R1.176 C=CC1=CC=C(O)C(O)=C1 C06224 [0,1,0,0,0,0|1,0,2]=4 99 B10R1.176 COC1=CC(C)=C(N)C=C1 C19376 [0,1,0,0,0,0|3,0,0]=4 100 B10R1.176 O=C1CO[C@H](CO)C=C1O C19822 [0,1,0,0,0,0|2,0,1]=4 101 B10R1.176 O=CC1=CC(O)=C(O)C=C1 C16700 [0,1,0,0,0,0|1,0,2]=4 102 B10R1.176 OCC1=CC=C(O)C(O)=C1 C14110 [0,1,0,0,0,0|1,0,1]=3 103 B8R0.8 C\C=C/C=C(/O)C(=O)O C11354 [0,0,1,0,0,0|2,0,1]=4 104 B8R0.8 C\C=C/C=C(\O)C(=O)O C20240 [0,0,1,0,0,0|2,0,1]=4 105 B8R0.8 C\C=C\CC(=O)C(=O)O C06761 [0,0,1,0,0,0|2,0,0]=3 106 B8R0.23 O=C(O)\C=C(/O)C(=O)O C03981 [0,0,1,0,0,0|3,0,0]=4 107 B7R0.5 C=C\C=C(\O)C(=O)O C00596 [1,0,1,0,0,0|1,0,0]=3 108 B7R0.6 CC(=O)\C=C/C(=O)O C07091 [1,0,1,0,0,0|2,0,0]=4 109 B7R0.6 NC(=O)\C=C/C(=O)O C01596 [1,0,1,0,0,0|2,0,0]=4 110 B7R1.3 BrC1=CC=CC=C1 C11036 [2,0,0,0,0,0|2,0,0]=4 111 B7R1.3 CC1=CC=CC=C1 C01455 [2,0,0,0,0,0|1,0,0]=3 112 B7R1.3 CC1=NC=CC=C1 C14447 [2,0,0,0,0,0|1,0,1]=4 113 B7R1.3 C[N+]1=CC=CC=C1 C02724 [2,0,0,0,0,0|2,0,0]=4 114 B7R1.3 ClC1=CC=CC=C1 C06990 [2,0,0,0,0,0|2,0,0]=4 115 B7R1.3 FC1=CC=CC=C1 C11272 [2,0,0,0,0,0|2,0,0]=4 116 B7R1.3 NC1=CC=CC=C1 C00292 [2,0,0,0,0,0|2,0,0]=4 117 B7R1.3 OC1=CC=CC=C1 C00146 [2,0,0,0,0,0|1,0,0]=3 118 B7R1.3 OC1=CC=CC=C1 C15584 [2,0,0,0,0,0|1,0,0]=3 119 B7R1.3 OC1=CC=CC=N1 C02502 [2,0,0,0,0,0|0,0,2]=4 120 B7R1.3 [*]C1=CC=CC=C1 C03122 [2,0,0,0,0,0|2,0,0]=4 121 B7R1.3 [Hg+]C1=CC=CC=C1 C01783 [2,0,0,0,0,0|2,0,0]=4 122 B9R0.18 CC(\C=C\C=O)=C/C=C/O C20694 [0,1,1,0,0,0|1,0,0]=3 123 B9R0.42 CNC(=O)NC(=O)C(=O)O C11117 [0,1,1,0,0,0|2,0,0]=4 124 B9R1.1 CC1=CC=C(C=O)C=C1 C06758 [1,1,0,0,0,0|1,0,0]=3 125 B9R1.1 CC1=CC=C(CO)C=C1 C06757 [1,1,0,0,0,0|1,0,1]=4 126 B9R1.1 CCC1=CC=C(O)C=C1 C13637 [1,1,0,0,0,0|1,0,1]=4 127 B9R1.1 CNC1=CC=C(O)C=C1 C11206 [1,1,0,0,0,0|1,0,1]=4 128 B9R1.1 COC1=CC=C(N)C=C1 C19326 [1,1,0,0,0,0|2,0,0]=4 129 B9R1.1 O=CC1=CC=C(Cl)C=C1 C06648 [1,1,0,0,0,0|2,0,0]=4 130 B9R1.1 O=CC1=CC=C(O)C=C1 C00633 [1,1,0,0,0,0|2,0,0]=4 131 B9R1.1 OCC1=CC=C(O)C=C1 C17467 [1,1,0,0,0,0|1,0,1]=4 132 B9R1.2 CC1=CC=CC(C=O)=C1 C07209 [1,1,0,0,0,0|1,0,1]=4 133 B9R1.2 CC1=CC=CC(CO)=C1 C07216 [1,1,0,0,0,0|1,0,0]=3 134 B9R1.2 CCC1=CC(O)=CC=C1 C14386 [1,1,0,0,0,0|1,0,0]=3 135 B9R1.2 CCC1=CC=CC(C)=C1 C14522 [1,1,0,0,0,0|2,0,0]=4 136 B9R1.2 O=CC1=CC=CC(O)=C1 C03067 [1,1,0,0,0,0|1,0,1]=4 137 B9R1.2 OCC1=CC=CC(O)=C1 C03351 [1,1,0,0,0,0|1,0,0]=3 138 B9R1.2 ONC1=CC(O)=CC=C1 C14602 [1,1,0,0,0,0|2,0,0]=4 139 B9R1.3 CC1=CC=CC(C)=C1C C14518 [1,1,0,0,0,0|2,0,0]=4 140 B9R1.3 CC1=CC=CC(C)=C1N C11004 [1,1,0,0,0,0|2,0,0]=4 141 B9R1.3 CC1=CC=CC(O)=C1O C02923 [1,1,0,0,0,0|1,0,0]=3 142 B9R1.3 OC1=CC=CC(Cl)=C1O C05618 [1,1,0,0,0,0|2,0,0]=4 143 B9R1.3 OC1=CC=CC(F)=C1O C16472 [1,1,0,0,0,0|2,0,0]=4 144 B9R1.3 OC1=CC=CC(O)=C1O C01108 [1,1,0,0,0,0|2,0,0]=4 145 B9R1.34 CC1=CC(C)=CC(C)=C1 C14508 [1,1,0,0,0,0|2,0,0]=4 146 B9R1.34 CC1=CC(O)=CC(=O)O1 C02752 [1,1,0,0,0,0|2,0,0]=4 147 B9R1.34 CC1=CC(O)=CC(O)=C1 C00727 [1,1,0,0,0,0|1,0,0]=3 148 B9R1.34 OC1=CC(O)=CC(O)=C1 C02183 [1,1,0,0,0,0|2,0,0]=4 149 B9R1.15 CC1=C(C=O)C=CC=C1 C07214 [1,1,0,0,0,0|2,0,0]=4 150 B9R1.15 CC1=C(CO)C=CC=C1 C07213 [1,1,0,0,0,0|2,0,0]=4 151 B9R1.15 CCC1=CC=CC=C1O C14385 [1,1,0,0,0,0|2,0,0]=4 152 B9R1.15 COC1=C(N)C=CC=C1 C19191 [1,1,0,0,0,0|2,0,0]=4 153 B9R1.15 COC1=CC=CC=C1I C03575 [1,1,0,0,0,0|2,0,0]=4 154 B9R1.15 COC1=CC=CC=C1O C01502 [1,1,0,0,0,0|1,0,1]=4 155 B9R1.15 COC1=CC=CC=C1O C15572 [1,1,0,0,0,0|1,0,1]=4 156 B9R1.15 O=CC1=C(O)C=CC=C1 C06202 [1,1,0,0,0,0|1,0,0]=3 157 B9R1.15 OCC1=CC=CC=C1O C02323 [1,1,0,0,0,0|1,0,1]=4 158 B9R1.37 C=C1OC(C)=C(O)C1=O C20718 [0,1,0,0,1,0|2,0,0]=4 159 B11R1.32 CC1=C(O)C(O)=C(Cl)C=C1Cl C18302 [0,2,0,0,0,0|2,0,0]=4 160 B11R1.166 CC(=O)C1=CC=C(O)C=C1O C03663 [0,2,0,0,0,0|2,0,0]=4 161 B11R1.166 CC1=CC=C(C(=O)O)C(O)=C1 C14103 [0,2,0,0,0,0|1,0,0]=3 162 B11R1.166 CC1=CC=C(C(C)C)C(O)=C1 C09908 [0,2,0,0,0,0|2,0,0]=4 163 B11R1.166 NC1=CC=C(C(=O)O)C(O)=C1 C02518 [0,2,0,0,0,0|2,0,0]=4 164 B11R1.166 NC1=CC=C(C(=O)[O-])C(O)=C1 C08055 [0,2,0,0,0,0|2,0,0]=4 165 B11R1.279 O=CC1=CC=C(CO)C=C1O C14108 [0,2,0,0,0,0|1,0,0]=3 166 B11R1.280 COC1=C(O)C=CC(CN)=C1 C16666 [0,2,0,0,0,0|1,0,1]=4 167 B11R1.280 COC1=CC(CO)=CC=C1O C06317 [0,2,0,0,0,0|1,0,1]=4 168 B11R1.21 CC(=O)C1=CC(O)=C(O)C=C1 C10675 [0,2,0,0,0,0|1,0,1]=4 169 B11R1.21 CC1=CC=C(C(C)C)C=C1O C09840 [0,2,0,0,0,0|2,0,0]=4 170 B11R1.192 NCCC1=CC(=O)C(=O)C=C1 C17755 [0,2,0,0,0,0|1,0,1]=4 171 B11R1.192 NCCC1=CC=C(O)C(O)=C1 C03758 [0,2,0,0,0,0|1,0,1]=4 172 B11R1.192 O=CCC1=CC(O)=C(O)C=C1 C04043 [0,2,0,0,0,0|1,0,1]=4 173 B9R1.5 O=C1C=CC=CC=C1O C15474 [0,0,1,1,0,0|1,0,1]=4 174 B7R1.2 C=C1C=CC(=O)O1 C07090 [1,0,0,0,1,0|1,0,1]=4 175 B7R1.2 O=C1C=CC(=O)N1 C07272 [1,0,0,0,1,0|1,0,0]=3 176 B7R1.15 O=C1C=C(O)C1=O C20592 [0,0,0,0,2,0|1,0,0]=3