0 B7R0.2 C(C(CO)N)C(=O)O PI-43547 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.2 CCC(C)NC(=O)N PI-19842 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.2 NC(C)CC(C)CC PI-36995 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.2 NCC(CC(=O)O)O PI-16027 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.2 NC[C@@H](CC(=O)O)O PI-22701 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.2 O=C([O-])CC(OC)=O PI-18514 [0,0,0,0,0,0|2,0,2]=4 6 B7R0.2 OC[C@H](CC(=O)O)N PI-39557 [0,0,0,0,0,0|2,0,0]=2 7 B6R0.1 C(CO)C(CO)O PI-28525 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.1 C(CO)C(CO)O PI-28767 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.1 C(CO)C(CO)O PI-44643 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.1 CC(CC=O)SC PI-48524 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.1 CC(CCN)CO PI-48961 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.1 CCC(C)N=C=S PI-22956 [1,0,0,0,0,0|1,1,1]=4 13 B6R0.1 CCCC(CC)Cl PI-46859 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.1 C[C@@H](CCO)CO PI-48285 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.2 CC(=CC(=O)Cl)C PI-13707 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.2 CC(=CC(=O)O)C PI-42632 [1,0,0,0,0,0|0,0,2]=3 17 B6R0.2 CC(=O)O[Si](C)C PI-23366 [1,0,0,0,0,0|2,1,0]=4 18 B6R0.2 CC(Br)OC(=O)C PI-36668 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.2 CC(C)CB(O)O PI-37377 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.2 CC(C)CC(=O)[O-] PI-18660 [1,0,0,0,0,0|0,0,1]=2 21 B6R0.2 CC(C)OC(=S)[S-] PI-47168 [1,0,0,0,0,0|1,2,0]=4 22 B6R0.2 CC(CC(=O)O)N PI-35438 [1,0,0,0,0,0|1,0,0]=2 23 B6R0.2 CC(CC(=O)O)N PI-35481 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.2 CC(CC(=O)O)N PI-43821 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.2 CC(CC(=O)O)O PI-47070 [1,0,0,0,0,0|1,0,0]=2 26 B6R0.2 CC(OC(=O)C)Cl PI-36669 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.2 CC(OC(=O)Cl)Cl PI-22740 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.2 CN(C)CC(=O)O PI-15416 [1,0,0,0,0,0|1,0,0]=2 29 B6R0.2 CN(C)CC(=S)N PI-12763 [1,0,0,0,0,0|2,1,0]=4 30 B6R0.2 C[C@@H](N)CC(O)=O PI-42153 [1,0,0,0,0,0|1,0,0]=2 31 B6R0.2 C[C@H](N)CC(O)=O PI-35439 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.2 C[S+](C)CC(=O)[O-] PI-45960 [1,0,0,0,0,0|1,0,1]=3 33 B6R0.4 B(CCCC)(O)O PI-16470 [1,0,0,0,0,0|1,0,1]=3 34 B6R0.4 BrC\C=C\C(=O)O PI-36796 [1,0,0,0,0,0|1,0,2]=4 35 B6R0.4 C#CCCC(=O)O PI-30018 [1,0,0,0,0,0|0,0,2]=3 36 B6R0.4 C(C(=O)O)NC=O PI-33231 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.4 C(CC(=O)O)C#N PI-35487 [1,0,0,0,0,0|1,0,1]=3 38 B6R0.4 CC(NCCS)=O PI-37034 [1,0,0,0,0,0|3,0,0]=4 39 B6R0.4 CC=CCC(=O)O PI-47130 [1,0,0,0,0,0|0,0,2]=3 40 B6R0.4 CCCCC(=O)[O-] PI-46856 [1,0,0,0,0,0|0,0,1]=2 41 B6R0.4 CCCCC(C)O PI-42555 [1,0,0,0,0,0|1,0,1]=3 42 B6R0.4 CCCC[C@@H](C)O PI-49839 [1,0,0,0,0,0|1,0,1]=3 43 B6R0.4 CCCNC(=O)N PI-19783 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.4 CCNCC(=O)O PI-43211 [1,0,0,0,0,0|1,0,0]=2 45 B6R0.4 CSCCC(=O)O PI-31992 [1,0,0,0,0,0|1,0,0]=2 46 B6R0.4 ClCCCC(=O)C PI-39487 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.4 NCCCC(=O)O PI-35917 [1,0,0,0,0,0|1,0,0]=2 48 B6R0.4 O=C(O)CCCBr PI-40017 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.4 O=C(O)CCCCl PI-41227 [1,0,0,0,0,0|1,0,0]=2 50 B6R0.4 OCCCC(=O)C PI-13555 [1,0,0,0,0,0|2,0,0]=3 51 B6R0.4 [O-]C(=O)CNCO PI-36238 [1,0,0,0,0,0|2,0,1]=4 52 B8R0.2 C(C(C(C(=O)[O-])O)O)O PI-41202 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.2 C(C(C(C(=O)[O-])O)O)O PI-44698 [0,1,0,0,0,0|2,0,1]=4 54 B8R0.2 CC(C(C(=O)O)N)OC PI-14941 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.2 CCC(C)C(C(=O)O)N PI-12927 [0,1,0,0,0,0|0,0,0]=1 56 B8R0.2 CCC(C)C(C(=O)O)N PI-41663 [0,1,0,0,0,0|0,0,0]=1 57 B8R0.2 CCC(C)C(C(O)=O)=O PI-37081 [0,1,0,0,0,0|0,0,1]=2 58 B8R0.2 CC[C@H]([C@@H](C(=O)O)N)C PI-12926 [0,1,0,0,0,0|0,0,0]=1 59 B8R0.2 CC[C@H]([C@H](C(=O)O)N)C PI-16567 [0,1,0,0,0,0|0,0,0]=1 60 B8R0.5 C#CCC(CC(=O)O)N PI-43720 [0,1,0,0,0,0|1,0,1]=3 61 B8R0.5 C#CCC(CC(=O)O)N PI-43746 [0,1,0,0,0,0|1,0,1]=3 62 B8R0.5 C=CCC(CC(=O)O)N PI-43713 [0,1,0,0,0,0|1,0,1]=3 63 B8R0.5 C=CCC(CC(=O)O)N PI-43890 [0,1,0,0,0,0|1,0,1]=3 64 B8R0.5 CCOC(=O)CC(=O)Cl PI-39034 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.5 CCOC(=O)CC(=O)N PI-18885 [0,1,0,0,0,0|2,0,1]=4 66 B8R0.5 CCOC(=O)CC(=O)O PI-15251 [0,1,0,0,0,0|1,0,1]=3 67 B8R0.5 O=C([O-])CC(OCC)=O PI-18759 [0,1,0,0,0,0|1,0,2]=4 68 B8R0.16 CCN(CC)CC(C)O PI-49780 [0,1,0,0,0,0|2,0,1]=4 69 B8R0.19 CC(=CC(=O)OC)NC PI-30121 [0,1,0,0,0,0|1,0,2]=4 70 B8R0.19 CCC(=O)CC(=O)CC PI-15985 [0,1,0,0,0,0|2,0,1]=4 71 B8R0.19 CCC(=O)CC(=O)OC PI-10902 [0,1,0,0,0,0|1,0,1]=3 72 B8R0.19 CCC(CC(=O)OC)O PI-42251 [0,1,0,0,0,0|1,0,0]=2 73 B8R0.19 CC[C@H](O)CC(OC)=O PI-42252 [0,1,0,0,0,0|1,0,0]=2 74 B8R0.19 COC(=O)CC(=O)CCl PI-18464 [0,1,0,0,0,0|2,0,1]=4 75 B8R0.19 COC(=O)CC(CCl)O PI-24655 [0,1,0,0,0,0|2,0,0]=3 76 B8R0.19 COC(=O)C[C@H](CCl)O PI-24658 [0,1,0,0,0,0|2,0,0]=3 77 B8R0.23 C(C(C(=O)O)Cl)C(=O)O PI-28489 [0,1,0,0,0,0|2,0,1]=4 78 B8R0.23 C(C(C(=O)O)Cl)C(=O)O PI-28518 [0,1,0,0,0,0|2,0,1]=4 79 B8R0.23 CC(C(=O)C)OC(=O)C PI-26680 [0,1,0,0,0,0|2,0,1]=4 80 B8R0.23 CC(C(CC(=O)O)N)O PI-43592 [0,1,0,0,0,0|1,0,0]=2 81 B8R0.23 CC(C)[C@@H](CC(=O)O)N PI-48270 [0,1,0,0,0,0|1,0,0]=2 82 B8R0.23 CN(CC(=O)O)C(=N)N PI-44606 [0,1,0,0,0,0|2,0,1]=4 83 B8R0.23 C[C@@H](CC(=O)O)C(=O)O PI-48298 [0,1,0,0,0,0|1,0,1]=3 84 B8R0.23 O=C(O)[C@H](N)CC(O)=O PI-13091 [0,1,0,0,0,0|2,0,1]=4 85 B8R0.23 OC(=O)CC(C(=O)O)C PI-25606 [0,1,0,0,0,0|1,0,1]=3 86 B8R0.34 CC(=O)CC(C)(C)SC PI-48506 [0,1,0,0,0,0|2,0,0]=3 87 B8R1.1 C1C(OC(=O)N1)CCl PI-47082 [0,0,0,1,0,0|3,0,0]=4 88 B8R1.1 C1CC(=O)NC1CO PI-35695 [0,0,0,1,0,0|3,0,0]=4 89 B8R1.1 CCC1COC(=O)O1 PI-50185 [0,0,0,1,0,0|1,0,0]=2 90 B8R1.1 COC1=CC(=O)OC1 PI-27853 [0,0,0,1,0,0|1,0,2]=4 91 B8R1.1 OC1CN(CC)CC1 PI-40304 [0,0,0,1,0,0|2,0,1]=4 92 B8R1.1 OC[C@@H]1CCC(=O)N1 PI-35779 [0,0,0,1,0,0|3,0,0]=4 93 B8R1.1 OC[C@@H]1CCC(=O)O1 PI-27485 [0,0,0,1,0,0|3,0,0]=4 94 B8R1.4 C1CC(CC(C1)O)N PI-34780 [0,0,0,1,0,0|2,0,1]=4 95 B8R1.4 CC1CCCC(=O)N1 PI-35204 [0,0,0,1,0,0|2,0,0]=3 96 B8R1.4 CC1CCNC(C1)C PI-11063 [0,0,0,1,0,0|2,0,1]=4 97 B8R1.4 O=C1CCCC(=O)C1 PI-32070 [0,0,0,1,0,0|2,0,1]=4 98 B8R1.4 O=C1CCC[C@@H](C)O1 PI-27587 [0,0,0,1,0,0|2,0,0]=3 99 B8R1.4 O=C1CCNC(=O)C1 PI-35208 [0,0,0,1,0,0|2,0,1]=4 100 B8R1.4 O=C1CCOC(C1)C PI-40554 [0,0,0,1,0,0|2,0,0]=3 101 B8R1.4 O=C1NCCC(O)C1 PI-37263 [0,0,0,1,0,0|2,0,0]=3 102 B8R1.4 O=C1NCCN(C)C1 PI-41916 [0,0,0,1,0,0|2,0,0]=3 103 B8R1.18 CC1=C(OC(=O)O1)C PI-11457 [0,0,0,1,0,0|1,0,2]=4 104 B8R1.18 CC1=CC(=O)OC1O PI-11645 [0,0,0,1,0,0|1,0,2]=4 105 B8R1.18 O=C1NC(C(=O)O1)C PI-37628 [0,0,0,1,0,0|2,0,1]=4 106 B8R1.34 CC(=O)NC1CNC1 PI-39138 [0,0,0,1,0,0|3,0,0]=4 107 B6R0.3 C(C(C(=O)Cl)Br)Br PI-13029 [0,0,0,0,1,0|3,0,0]=4 108 B6R0.3 C(C(C(=O)O)Br)Br PI-44609 [0,0,0,0,1,0|2,0,0]=3 109 B6R0.3 C(C(C(=O)O)N)N PI-31828 [0,0,0,0,1,0|2,0,0]=3 110 B6R0.3 C(C(C(=O)O)N)N PI-35715 [0,0,0,0,1,0|2,0,0]=3 111 B6R0.3 C(C(C(=O)O)N)N PI-35737 [0,0,0,0,1,0|2,0,0]=3 112 B6R0.3 C(C(C(=O)O)N)S PI-15750 [0,0,0,0,1,0|2,0,0]=3 113 B6R0.3 C(C(C(=O)O)O)N PI-12867 [0,0,0,0,1,0|2,0,0]=3 114 B6R0.3 C([C@@H](C(=O)N)N)O PI-41049 [0,0,0,0,1,0|3,0,0]=4 115 B6R0.3 CC(C(=O)O)NC PI-27549 [0,0,0,0,1,0|1,0,0]=2 116 B6R0.3 CC(C(=O)O)NC PI-27557 [0,0,0,0,1,0|1,0,0]=2 117 B6R0.3 CC(CI)C(=C)I PI-44163 [0,0,0,0,1,0|3,0,0]=4 118 B6R0.3 CC=C(C)C(=O)O PI-40492 [0,0,0,0,1,0|0,0,2]=3 119 B6R0.3 CCC(C(=O)C)S PI-48501 [0,0,0,0,1,0|2,0,0]=3 120 B6R0.3 CCC(C(=O)N)N PI-10559 [0,0,0,0,1,0|2,0,0]=3 121 B6R0.3 CCC(C(=O)O)N PI-28320 [0,0,0,0,1,0|1,0,0]=2 122 B6R0.3 CCC(C(=O)O)N PI-43844 [0,0,0,0,1,0|1,0,0]=2 123 B6R0.3 CC[C@@H](C(=O)N)N PI-12596 [0,0,0,0,1,0|2,0,0]=3 124 B6R0.3 CC[C@@H](C(=O)O)N PI-10518 [0,0,0,0,1,0|1,0,0]=2 125 B6R0.3 CC[C@H](C)C(=O)O PI-48349 [0,0,0,0,1,0|0,0,0]=1 126 B6R0.3 CN(C(=O)Cl)CC PI-38703 [0,0,0,0,1,0|2,0,0]=3 127 B6R0.3 CNC(=O)C(=O)O PI-19400 [0,0,0,0,1,0|2,0,1]=4 128 B6R0.3 NC(C(=O)O)CN PI-10165 [0,0,0,0,1,0|2,0,0]=3 129 B6R0.3 NC(C(=O)O)CN PI-35820 [0,0,0,0,1,0|2,0,0]=3 130 B6R0.3 NC(CO)C(O)=O PI-35846 [0,0,0,0,1,0|2,0,0]=3 131 B6R0.3 NC(CS)C(=O)O PI-15748 [0,0,0,0,1,0|2,0,0]=3 132 B6R0.3 NCC(C(=O)O)O PI-38395 [0,0,0,0,1,0|2,0,0]=3 133 B6R0.3 N[C@H](C(=O)O)CS PI-36763 [0,0,0,0,1,0|2,0,0]=3 134 B6R0.3 N[C@H](CS)C(=O)O PI-18970 [0,0,0,0,1,0|2,0,0]=3 135 B6R0.3 N[C@H](CS)C(O)=O PI-42401 [0,0,0,0,1,0|2,0,0]=3 136 B6R0.3 O=C(O)C(C)CN PI-42145 [0,0,0,0,1,0|1,0,0]=2 137 B6R0.3 OC[C@@H](N)C(=O)O PI-14287 [0,0,0,0,1,0|2,0,0]=3 138 B6R0.3 [C@H](C)(NC)C(O)=O PI-39694 [0,0,0,0,1,0|1,0,0]=2 139 B6R0.3 [O-]C(=O)C(=O)CC PI-39140 [0,0,0,0,1,0|1,0,2]=4 140 B6R0.3 [O-][N+](=O)C(CO)C PI-42624 [0,0,0,0,1,0|2,0,1]=4 141 B8R0.9 CCC(C)CCC(O)=O PI-37097 [0,0,0,0,0,1|0,0,0]=1 142 B8R0.9 NCC(=O)CCC(=O)O PI-10027 [0,0,0,0,0,1|2,0,1]=4 143 B8R0.9 NCC(=O)NCC(=O)O PI-10062 [0,0,0,0,0,1|2,0,1]=4 144 B5R0.1 B(CCC)(O)O PI-35885 [2,0,0,0,0,0|1,0,1]=4 145 B5R0.1 C(CBr)C(=O)Cl PI-47061 [2,0,0,0,0,0|2,0,0]=4 146 B5R0.1 C(CCl)C(=O)Cl PI-48842 [2,0,0,0,0,0|2,0,0]=4 147 B5R0.1 CC#CC(=O)O PI-12861 [2,0,0,0,0,0|0,0,2]=4 148 B5R0.1 CC(CCO)N PI-34839 [2,0,0,0,0,0|1,0,1]=4 149 B5R0.1 CC(CCO)N PI-35494 [2,0,0,0,0,0|1,0,1]=4 150 B5R0.1 CC(CCO)O PI-15618 [2,0,0,0,0,0|1,0,1]=4 151 B5R0.1 CCCC(=O)N PI-32787 [2,0,0,0,0,0|1,0,0]=3 152 B5R0.1 CCCC(C)O PI-42533 [2,0,0,0,0,0|1,0,1]=4 153 B5R0.1 CCC[C@@H](O)C PI-42532 [2,0,0,0,0,0|1,0,1]=4 154 B5R0.1 CCOC(=O)C PI-13192 [2,0,0,0,0,0|2,0,0]=4 155 B5R0.1 CCSC(=O)C PI-48509 [2,0,0,0,0,0|2,0,0]=4 156 B5R0.1 CCSC(=O)Cl PI-38596 [2,0,0,0,0,0|2,0,0]=4 157 B5R0.1 CNCC(=O)O PI-45053 [2,0,0,0,0,0|1,0,0]=3 158 B5R0.1 CSCC(=O)N PI-36555 [2,0,0,0,0,0|2,0,0]=4 159 B5R0.1 C[C@H](CCO)N PI-35493 [2,0,0,0,0,0|1,0,1]=4 160 B5R0.1 C\C=C\C(=O)O PI-48966 [2,0,0,0,0,0|0,0,2]=4 161 B5R0.1 NC(CCC)=N PI-37197 [2,0,0,0,0,0|2,0,0]=4 162 B5R0.1 NCCC(=O)O PI-14317 [2,0,0,0,0,0|1,0,0]=3 163 B5R0.1 O=C(O)CCS PI-40342 [2,0,0,0,0,0|1,0,0]=3 164 B5R0.1 O=C=NC(C)C PI-11403 [2,0,0,0,0,0|1,0,1]=4 165 B5R0.1 OC(CON)=O PI-37190 [2,0,0,0,0,0|2,0,0]=4 166 B5R0.1 OCCC(=O)O PI-20855 [2,0,0,0,0,0|1,0,0]=3 167 B5R0.1 OCC[C@H](O)C PI-15617 [2,0,0,0,0,0|1,0,1]=4 168 B5R0.2 BrCCCC=C PI-39146 [2,0,0,0,0,0|2,0,0]=4 169 B5R0.2 C(CCCl)CO PI-15813 [2,0,0,0,0,0|1,0,1]=4 170 B5R0.2 COCCC=O PI-45882 [2,0,0,0,0,0|1,0,0]=3 171 B5R0.2 COCCCO PI-10094 [2,0,0,0,0,0|1,0,1]=4 172 B5R0.2 CSCCC=O PI-45744 [2,0,0,0,0,0|1,0,0]=3 173 B5R0.2 NCCCCO PI-38298 [2,0,0,0,0,0|1,0,1]=4 174 B5R0.2 O=CCCC=O PI-14232 [2,0,0,0,0,0|1,0,1]=4 175 B5R0.2 OCCCC=C PI-13243 [2,0,0,0,0,0|2,0,0]=4 176 B5R0.2 OCCCCBr PI-12762 [2,0,0,0,0,0|1,0,1]=4 177 B5R0.3 C(C(C=O)O)O PI-14881 [2,0,0,0,0,0|2,0,0]=4 178 B5R0.3 C(C(CCl)O)O PI-16668 [2,0,0,0,0,0|2,0,0]=4 179 B5R0.3 C(C(CO)N)O PI-16192 [2,0,0,0,0,0|2,0,0]=4 180 B5R0.3 C(C(CO)O)N PI-10528 [2,0,0,0,0,0|2,0,0]=4 181 B5R0.3 CCC(=C)C=O PI-44654 [2,0,0,0,0,0|0,0,2]=4 182 B5R0.3 CCC(CO)N PI-45910 [2,0,0,0,0,0|1,0,0]=3 183 B5R0.3 NCC(O)CO PI-12972 [2,0,0,0,0,0|2,0,0]=4 184 B5R0.3 NC[C@H](O)CO PI-28266 [2,0,0,0,0,0|2,0,0]=4 185 B5R0.3 O=C[C@@H](O)CO PI-14882 [2,0,0,0,0,0|2,0,0]=4 186 B5R0.3 OCC(CO)N PI-10243 [2,0,0,0,0,0|2,0,0]=4 187 B5R0.3 OCC(O)CO PI-12961 [2,0,0,0,0,0|2,0,0]=4 188 B5R0.3 OC[C@H](O)CCl PI-16667 [2,0,0,0,0,0|2,0,0]=4 189 B7R0.7 CC(CCBr)CCBr PI-25581 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.7 CCCC(S)CCO PI-37281 [1,1,0,0,0,0|1,0,1]=4 191 B7R0.10 CCC(C(C)CO)S PI-48470 [1,1,0,0,0,0|1,0,1]=4 192 B7R0.10 CC[C@@H]([C@@H](CO)N)C PI-36847 [1,1,0,0,0,0|0,0,1]=3 193 B7R0.10 OC[C@H]([C@H](C=O)O)O PI-27736 [1,1,0,0,0,0|2,0,0]=4 194 B7R0.9 C(C(=O)O)C(F)(F)F PI-39059 [1,1,0,0,0,0|2,0,0]=4 195 B7R0.9 CC(=O)CC(C)(C)C PI-21968 [1,1,0,0,0,0|1,0,0]=3 196 B7R0.9 CC(=O)OC(C)(C)C PI-32776 [1,1,0,0,0,0|2,0,0]=4 197 B7R0.9 CC(C)(Br)CC(O)=O PI-46614 [1,1,0,0,0,0|0,0,0]=2 198 B7R0.9 CC(C)(C)OC(=O)N PI-43374 [1,1,0,0,0,0|2,0,0]=4 199 B7R0.9 CC(C)(CC(=O)[O-])O PI-26114 [1,1,0,0,0,0|0,0,1]=3 200 B7R0.9 ClC(=O)CC(C)(C)C PI-11617 [1,1,0,0,0,0|1,0,0]=3 201 B7R0.9 O=C(O)C[Si](C)(C)C PI-35314 [1,1,0,0,0,0|0,1,0]=3 202 B7R0.9 OC(=O)CC(C)(C)C PI-11616 [1,1,0,0,0,0|0,0,0]=2 203 B7R0.9 [O-]C(=O)C[N+](C)(C)C PI-12795 [1,1,0,0,0,0|1,0,1]=4 204 B7R0.16 CC(C(C(=O)O)N)F PI-30663 [1,1,0,0,0,0|1,0,0]=3 205 B7R0.16 CC(C(C(=O)O)N)O PI-10276 [1,1,0,0,0,0|1,0,0]=3 206 B7R0.16 CC(C(C(=O)O)N)O PI-15755 [1,1,0,0,0,0|1,0,0]=3 207 B7R0.16 CC(C(C(=O)O)N)O PI-27180 [1,1,0,0,0,0|1,0,0]=3 208 B7R0.16 CC(C(C)N)C(=O)O PI-35160 [1,1,0,0,0,0|1,0,0]=3 209 B7R0.16 CC(C(C)N)C(=O)O PI-35161 [1,1,0,0,0,0|1,0,0]=3 210 B7R0.16 CC(C)C(=O)C(=O)[O-] PI-12948 [1,1,0,0,0,0|0,0,2]=4 211 B7R0.16 CC(C)C(=O)C(=O)[O-] PI-18612 [1,1,0,0,0,0|0,0,2]=4 212 B7R0.16 CC(C)C(C(=O)O)Br PI-22142 [1,1,0,0,0,0|0,0,0]=2 213 B7R0.16 CC(C)C(C(=O)O)Br PI-22143 [1,1,0,0,0,0|0,0,0]=2 214 B7R0.16 CC(C)C(C(=O)O)Br PI-22144 [1,1,0,0,0,0|0,0,0]=2 215 B7R0.16 C[C@@H]([C@H](C(=O)O)N)O PI-16564 [1,1,0,0,0,0|1,0,0]=3 216 B7R0.16 C[C@H](O)[C@H](N)C(=O)O PI-27434 [1,1,0,0,0,0|1,0,0]=3 217 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O PI-41044 [1,1,0,0,0,0|2,0,0]=4 218 B7R0.16 N[C@H](C(C)C)C(N)=O PI-42206 [1,1,0,0,0,0|1,0,0]=3 219 B7R0.16 N[C@H](C(C)C)C(O)=O PI-16566 [1,1,0,0,0,0|0,0,0]=2 220 B7R0.16 OC(C(C)C)C(=O)O PI-27567 [1,1,0,0,0,0|0,0,0]=2 221 B7R0.4 BrCCCCC(=O)Cl PI-15616 [1,1,0,0,0,0|1,0,0]=3 222 B7R0.4 BrCCCCC(=O)O PI-11341 [1,1,0,0,0,0|0,0,0]=2 223 B7R0.4 C#CCCCC(O)=O PI-37286 [1,1,0,0,0,0|0,0,1]=3 224 B7R0.4 C(CCBr)CC(=O)[O-] PI-41801 [1,1,0,0,0,0|0,0,1]=3 225 B7R0.4 C(CCCl)CC(=O)Cl PI-44721 [1,1,0,0,0,0|1,0,0]=3 226 B7R0.4 C(CNCC(=O)O)N PI-47160 [1,1,0,0,0,0|1,0,0]=3 227 B7R0.4 CC(=O)CCCCCl PI-28023 [1,1,0,0,0,0|1,0,0]=3 228 B7R0.4 CCCCCB(O)O PI-37261 [1,1,0,0,0,0|1,0,1]=4 229 B7R0.4 CCCCC[C@@H](C)O PI-49829 [1,1,0,0,0,0|1,0,1]=4 230 B7R0.4 CCCCNC(=S)N PI-23056 [1,1,0,0,0,0|1,1,0]=4 231 B7R0.4 CCCCOC(=S)[S-] PI-47064 [1,1,0,0,0,0|0,2,0]=4 232 B7R0.4 CCCOCC(=O)O PI-32592 [1,1,0,0,0,0|0,0,0]=2 233 B7R0.4 CCO\C=C\C(=O)O PI-41236 [1,1,0,0,0,0|0,0,2]=4 234 B7R0.4 COCCOC(=O)C PI-12910 [1,1,0,0,0,0|2,0,0]=4 235 B7R0.4 NCCCCC(=O)O PI-30804 [1,1,0,0,0,0|0,0,0]=2 236 B7R0.4 O=C(O)CNCC=C PI-37297 [1,1,0,0,0,0|0,0,2]=4 237 B7R0.4 OC(=O)CCCCN PI-40783 [1,1,0,0,0,0|0,0,0]=2 238 B7R0.6 C(C[N+](=O)[O-])C(=O)O PI-41737 [1,1,0,0,0,0|2,0,0]=4 239 B7R0.6 CC(=O)CCC(=O)C PI-48500 [1,1,0,0,0,0|1,0,1]=4 240 B7R0.6 CC(=O)NCC(=O)O PI-33247 [1,1,0,0,0,0|1,0,1]=4 241 B7R0.6 CC(=O)OCC(=O)O PI-26120 [1,1,0,0,0,0|1,0,1]=4 242 B7R0.6 CC(C)CCC(=O)O PI-25767 [1,1,0,0,0,0|0,0,0]=2 243 B7R0.6 CC(C)CCC(C)O PI-30803 [1,1,0,0,0,0|1,0,1]=4 244 B7R0.6 C[C@H](O)CC[C@H](C)O PI-20708 [1,1,0,0,0,0|1,0,1]=4 245 B7R0.6 C[S+](C)CCC(=O)O PI-45961 [1,1,0,0,0,0|1,0,0]=3 246 B7R0.8 C(CN)CP(=O)(O)O PI-19098 [1,1,0,0,0,0|2,0,0]=4 247 B7R0.8 O=S(CCCN)(O)=O PI-42473 [1,1,0,0,0,0|2,0,0]=4 248 B7R0.13 CC(C)(CCl)C(=O)Cl PI-20044 [0,1,0,0,1,0|2,0,0]=4 249 B7R0.13 CC(C)(CCl)C(=O)O PI-47089 [0,1,0,0,1,0|1,0,0]=3 250 B7R0.13 CC(C)(ON)C(O)=O PI-13417 [0,1,0,0,1,0|2,0,0]=4 251 B7R0.13 CC(CS)(C(=O)O)N PI-35158 [0,1,0,0,1,0|1,0,0]=3 252 B7R0.13 CCC(C)(C(=O)O)N PI-26543 [0,1,0,0,1,0|0,0,0]=2 253 B7R0.13 CCC(C)(C(=O)O)N PI-26663 [0,1,0,0,1,0|0,0,0]=2 254 B7R0.13 CCC(C)(C(=O)O)N PI-26777 [0,1,0,0,1,0|0,0,0]=2 255 B7R0.13 CCC(C)(C(=O)O)N PI-26778 [0,1,0,0,1,0|0,0,0]=2 256 B7R0.13 CCC(C)(C(=O)O)O PI-27533 [0,1,0,0,1,0|0,0,0]=2 257 B7R0.13 CCC(C)(C)C(=O)Cl PI-25709 [0,1,0,0,1,0|1,0,0]=3 258 B7R0.13 CCC(C)(C)C(=O)O PI-13120 [0,1,0,0,1,0|0,0,0]=2 259 B7R0.13 C[C@](N)(CS)C(=O)O PI-35159 [0,1,0,0,1,0|1,0,0]=3 260 B7R0.13 OC[C@@](C(=O)O)(N)C PI-14964 [0,1,0,0,1,0|1,0,0]=3 261 B7R0.14 CCC(C)S(=O)(=O)Cl PI-23027 [0,1,0,0,1,0|1,0,1]=4 262 B7R0.15 BrCC(CBr)C(=O)O PI-10928 [0,1,0,0,1,0|1,0,0]=3 263 B7R0.15 CCC(CC)C(=O)[O-] PI-26914 [0,1,0,0,1,0|0,0,1]=3 264 B7R0.15 CNC(CO)C(=O)O PI-43688 [0,1,0,0,1,0|1,0,0]=3 265 B9R0.23 CCC(C)C(CC(=O)O)N PI-43670 [0,1,0,0,0,1|0,0,0]=2 266 B9R0.27 CCC(=O)C(C(=O)OC)F PI-36598 [0,2,0,0,0,0|1,0,1]=4 267 B9R0.27 CCC(C)C(C(=O)OC)N PI-33216 [0,2,0,0,0,0|0,0,0]=2 268 B9R0.27 OC[C@@H]([C@H](C(=O)CO)O)O PI-39160 [0,2,0,0,0,0|2,0,0]=4 269 B9R0.4 CSCCC(CC(=O)O)N PI-43861 [0,2,0,0,0,0|1,0,0]=3 270 B9R0.34 CCCC(=O)CC(=O)OC PI-45791 [0,2,0,0,0,0|1,0,1]=4 271 B9R0.34 CCCC(CC(=O)OC)O PI-45929 [0,2,0,0,0,0|1,0,0]=3 272 B9R0.34 CCOC(=O)CC(CBr)O PI-10817 [0,2,0,0,0,0|2,0,0]=4 273 B9R0.34 CCOC(=O)CC(CCl)O PI-38020 [0,2,0,0,0,0|2,0,0]=4 274 B9R0.34 CCOC(=O)C[C@@H](O)CCl PI-11565 [0,2,0,0,0,0|2,0,0]=4 275 B9R0.34 CCOC(=O)C[C@H](O)CCl PI-11564 [0,2,0,0,0,0|2,0,0]=4 276 B9R0.53 CC(C)CC(CC(=O)O)N PI-43912 [0,2,0,0,0,0|1,0,0]=3 277 B9R0.53 CC(C)C[C@@H](N)CC(=O)O PI-36246 [0,2,0,0,0,0|1,0,0]=3 278 B9R0.53 CC(CC(=O)O)CC(=O)O PI-39477 [0,2,0,0,0,0|0,0,1]=3 279 B9R0.53 NC(CC(O)=O)CC(O)=O PI-37138 [0,2,0,0,0,0|1,0,1]=4 280 B9R0.26 COC(=O)CC(OC)OC PI-37580 [0,2,0,0,0,0|1,0,0]=3 281 B9R0.39 CNC(CC(=O)O)C(=O)O PI-35775 [0,2,0,0,0,0|1,0,1]=4 282 B9R0.39 CN[C@@H](C(=O)O)CC(=O)O PI-27816 [0,2,0,0,0,0|1,0,1]=4 283 B9R0.22 CC(C)(CC(=O)OC)C=C PI-43257 [0,2,0,0,0,0|0,0,2]=4 284 B9R0.10 CC(CC(=O)O)C(F)(F)F PI-24341 [0,2,0,0,0,0|1,0,0]=3 285 B7R1.1 C1COCC1CBr PI-42703 [1,0,0,1,0,0|1,0,1]=4 286 B7R1.1 C1COCC1CCl PI-42702 [1,0,0,1,0,0|1,0,1]=4 287 B7R1.1 C1COCC1CO PI-41224 [1,0,0,1,0,0|1,0,1]=4 288 B7R1.1 ICC1COCC1 PI-42704 [1,0,0,1,0,0|1,0,1]=4 289 B7R1.1 OCC1CC=CC1 PI-35499 [1,0,0,1,0,0|2,0,0]=4 290 B7R1.2 C1C(CNC1=O)N PI-35851 [1,0,0,1,0,0|2,0,0]=4 291 B7R1.2 C1C(COC1=O)O PI-28663 [1,0,0,1,0,0|2,0,0]=4 292 B7R1.2 C1CC(CC1N)O PI-44226 [1,0,0,1,0,0|1,0,1]=4 293 B7R1.2 C1CC(CC1O)O PI-43989 [1,0,0,1,0,0|1,0,1]=4 294 B7R1.2 CC1CCC(C1)O PI-44641 [1,0,0,1,0,0|0,0,1]=3 295 B7R1.2 CC1COC(=O)N1 PI-35869 [1,0,0,1,0,0|2,0,0]=4 296 B7R1.2 CN1CCC(O)C1 PI-33498 [1,0,0,1,0,0|1,0,1]=4 297 B7R1.2 C[C@@H]1CCC(=O)O1 PI-27751 [1,0,0,1,0,0|1,0,0]=3 298 B7R1.2 C[C@@H]1COC(=O)O1 PI-12235 [1,0,0,1,0,0|2,0,0]=4 299 B7R1.2 C[C@H]1COC(=O)N1 PI-35870 [1,0,0,1,0,0|2,0,0]=4 300 B7R1.2 C[C@H]1COC(=O)O1 PI-12953 [1,0,0,1,0,0|2,0,0]=4 301 B7R1.2 O=C1OCC(O)C1 PI-12958 [1,0,0,1,0,0|2,0,0]=4 302 B7R1.2 OC1CC(=O)NC1 PI-39044 [1,0,0,1,0,0|2,0,0]=4 303 B7R1.2 O[C@@H]1CC(=O)NC1 PI-15469 [1,0,0,1,0,0|2,0,0]=4 304 B7R1.2 O[C@H]1CC(=O)NC1 PI-15470 [1,0,0,1,0,0|2,0,0]=4 305 B7R1.2 O[C@H]1CC(=O)OC1 PI-28789 [1,0,0,1,0,0|2,0,0]=4 306 B7R1.3 BrC1CCOCC1 PI-35207 [1,0,0,1,0,0|1,0,1]=4 307 B7R1.3 C1COCCC1Cl PI-45093 [1,0,0,1,0,0|1,0,1]=4 308 B7R1.3 C1COCCC1I PI-45407 [1,0,0,1,0,0|1,0,1]=4 309 B7R1.3 CC1CCOCO1 PI-47110 [1,0,0,1,0,0|1,0,1]=4 310 B7R1.3 NC1CCOCC1 PI-14135 [1,0,0,1,0,0|1,0,1]=4 311 B7R1.3 NC1CCOCC1 PI-39008 [1,0,0,1,0,0|1,0,1]=4 312 B7R1.3 OC1CCOCC1 PI-37145 [1,0,0,1,0,0|1,0,1]=4 313 B7R1.4 CC1C(CCO1)S PI-14229 [1,0,0,1,0,0|1,0,1]=4 314 B7R1.6 OCCC1COC1 PI-36428 [1,0,0,1,0,0|1,0,1]=4 315 B7R1.10 O=C1CC(OC)C1 PI-46660 [1,0,0,1,0,0|1,0,0]=3 316 B7R1.12 C1C(C1F)C(=O)O PI-48944 [1,0,0,1,0,0|1,0,0]=3 317 B7R1.12 OC(=O)[C@H]1C[C@H]1F PI-39142 [1,0,0,1,0,0|1,0,0]=3 318 B7R1.20 OC(=O)CC1CC1 PI-13559 [1,0,0,1,0,0|0,0,0]=2 319 B7R1.14 CC1(O)CCCC1 PI-36469 [1,0,0,1,0,0|1,0,1]=4 320 B7R1.18 C1C(CN1)C(=O)O PI-49248 [1,0,0,1,0,0|1,0,0]=3 321 B7R1.18 C1CC(C1)C(=O)O PI-16540 [1,0,0,1,0,0|0,0,0]=2 322 B7R1.18 ClC(=O)C1CCC1 PI-13205 [1,0,0,1,0,0|1,0,0]=3 323 B7R1.18 OC(=O)C1CCN1 PI-25003 [1,0,0,1,0,0|1,0,0]=3 324 B7R1.18 OC(=O)C1CNC1 PI-14151 [1,0,0,1,0,0|1,0,0]=3 325 B7R1.18 OC(=O)[C@@H]1CCN1 PI-14152 [1,0,0,1,0,0|1,0,0]=3 326 B7R1.18 OC(=O)[C@H]1CCN1 PI-25834 [1,0,0,1,0,0|1,0,0]=3 327 B7R1.19 NC1(CC1)C(O)=O PI-17131 [0,0,0,1,1,0|1,0,0]=3 328 B7R1.19 OC(=O)C1(C)CC1 PI-17167 [0,0,0,1,1,0|0,0,0]=2 329 B7R1.19 OC(=O)C1(F)CC1 PI-39666 [0,0,0,1,1,0|1,0,0]=3 330 B7R1.19 OC(=O)C1(N)CC1 PI-17130 [0,0,0,1,1,0|1,0,0]=3 331 B7R1.19 OC(=O)C1(O)CC1 PI-17158 [0,0,0,1,1,0|1,0,0]=3 332 B9R1.1 CCC1CCC(=O)CC1 PI-36670 [0,0,0,1,0,1|1,0,0]=3 333 B9R1.1 CCN1CCC(=O)CC1 PI-14889 [0,0,0,1,0,1|2,0,0]=4 334 B9R1.1 COC1CCC(CC1)=O PI-40302 [0,0,0,1,0,1|2,0,0]=4 335 B9R1.1 O=C1CCC(CO)CC1 PI-41917 [0,0,0,1,0,1|2,0,0]=4 336 B9R1.35 C1C(CNC1C(=O)O)F PI-34564 [0,0,0,1,0,1|2,0,0]=4 337 B9R1.35 C1C(CNC1C(=O)O)F PI-34565 [0,0,0,1,0,1|2,0,0]=4 338 B9R1.35 C1C(CNC1C(=O)O)F PI-34566 [0,0,0,1,0,1|2,0,0]=4 339 B9R1.35 C1C(CNC1C(=O)O)O PI-14276 [0,0,0,1,0,1|2,0,0]=4 340 B9R1.35 C1C(CNC1C(=O)O)O PI-15465 [0,0,0,1,0,1|2,0,0]=4 341 B9R1.35 C1CC(=O)NC1C(=O)O PI-10056 [0,0,0,1,0,1|1,0,1]=4 342 B9R1.35 C1CC(CC1C(=O)O)N PI-17015 [0,0,0,1,0,1|1,0,0]=3 343 B9R1.35 C1[C@H](CN[C@H]1C(=O)O)F PI-48932 [0,0,0,1,0,1|2,0,0]=4 344 B9R1.35 C1[C@H](CN[C@H]1C(=O)O)O PI-48947 [0,0,0,1,0,1|2,0,0]=4 345 B9R1.35 CC(=O)N1CC[C@@H](C1)N PI-40973 [0,0,0,1,0,1|2,0,0]=4 346 B9R1.35 CC(=O)N1CC[C@H](C1)N PI-40974 [0,0,0,1,0,1|2,0,0]=4 347 B9R1.35 O=C1CCC(C1)C(=O)O PI-34867 [0,0,0,1,0,1|1,0,1]=4 348 B9R1.35 O=C1CC[C@H](N1)C(=O)O PI-33313 [0,0,0,1,0,1|1,0,1]=4 349 B9R1.35 O=C1CC[C@H](O1)C(=O)O PI-39065 [0,0,0,1,0,1|1,0,1]=4 350 B9R1.35 O=[C@@](O)[C@@H]1NC[C@@H](O)C1 PI-37073 [0,0,0,1,0,1|2,0,0]=4 351 B9R1.35 O[C@@H]1CN[C@@H](C1)C(=O)O PI-15464 [0,0,0,1,0,1|2,0,0]=4 352 B9R1.35 O[C@@H]1CN[C@H](C1)C(=O)O PI-15466 [0,0,0,1,0,1|2,0,0]=4 353 B9R1.49 CN1CCC(=O)NCC1 PI-48290 [0,0,0,1,0,1|2,0,0]=4 354 B9R1.49 CN1CCCC(=O)CC1 PI-45965 [0,0,0,1,0,1|2,0,0]=4 355 B9R1.69 CC1CCC(CC1C)O PI-47226 [0,0,0,1,0,1|1,0,1]=4 356 B9R1.84 C1CC(C1)CCC(=O)O PI-33316 [0,0,0,1,0,1|0,0,0]=2 357 B9R1.37 CC1C(=C(C(=O)O1)O)C PI-47190 [0,1,0,1,0,0|0,0,2]=4 358 B9R1.37 CC1CC(=O)C(=O)C1C PI-47192 [0,1,0,1,0,0|0,0,1]=3 359 B9R1.41 C1CC(C(C1)N)C(=O)O PI-36305 [0,1,0,1,0,0|1,0,0]=3 360 B9R1.41 CN1CCCC1C(=O)O PI-43187 [0,1,0,1,0,0|1,0,0]=3 361 B9R1.110 C1CC(C1)C(C(=O)O)N PI-43724 [0,1,0,1,0,0|0,0,0]=2 362 B9R1.110 C1CC(C1)C(C(=O)O)N PI-43790 [0,1,0,1,0,0|0,0,0]=2 363 B9R1.110 C1CC(C1)C(C(=O)O)N PI-43791 [0,1,0,1,0,0|0,0,0]=2 364 B9R1.7 CCCC1CC(=O)OC1 PI-44369 [0,1,0,1,0,0|0,0,0]=2 365 B9R1.13 C1CC(NC1)CC(=O)O PI-27684 [0,1,0,1,0,0|0,0,0]=2 366 B9R1.13 C1CC(NC1)CC(=O)O PI-43782 [0,1,0,1,0,0|0,0,0]=2 367 B9R1.13 C1COCC1CC(=O)O PI-45427 [0,1,0,1,0,0|0,0,0]=2 368 B9R1.13 CC(=O)NC1CCNC1 PI-26105 [0,1,0,1,0,0|2,0,0]=4 369 B9R1.13 CC(=O)NC1CCNC1 PI-26911 [0,1,0,1,0,0|2,0,0]=4 370 B9R1.13 CC(=O)NC1CCNC1 PI-27087 [0,1,0,1,0,0|2,0,0]=4 371 B9R1.13 ClC(=O)OC1CCCC1 PI-24448 [0,1,0,1,0,0|2,0,0]=4 372 B9R1.34 CC1CC(=O)CC(=O)C1 PI-30620 [0,1,0,1,0,0|1,0,1]=4 373 B9R1.34 CC1CC(CC(=O)C1)C PI-47230 [0,1,0,1,0,0|1,0,0]=3 374 B9R1.38 CC1(CC(=O)OC1=C)C PI-27827 [0,1,0,1,0,0|0,0,2]=4 375 B9R1.66 O=C1CC(C)(C)CCC1 PI-42382 [0,1,0,1,0,0|1,0,0]=3 376 B9R1.171 [O-][N+](=O)CC1(O)CCC1 PI-36090 [0,1,0,1,0,0|1,0,1]=4 377 B9R1.128 SCC1(CC1)CC(=O)O PI-34089 [0,1,0,1,0,0|0,0,0]=2 378 B9R2.39 C1CC2CC1CC2O PI-47124 [0,0,0,2,0,0|1,0,1]=4 379 B5R0.5 C(C(=O)O)(F)F PI-21386 [1,0,0,0,1,0|2,0,0]=4 380 B5R0.5 C(C(=O)O)(N)O PI-48421 [1,0,0,0,1,0|2,0,0]=4 381 B5R0.5 CC(C(=O)C)Br PI-35002 [1,0,0,0,1,0|2,0,0]=4 382 B5R0.5 CC(C(=O)C)S PI-48502 [1,0,0,0,1,0|2,0,0]=4 383 B5R0.5 CC(C(=O)Cl)Cl PI-45764 [1,0,0,0,1,0|2,0,0]=4 384 B5R0.5 CC(C(=O)Cl)Cl PI-45765 [1,0,0,0,1,0|2,0,0]=4 385 B5R0.5 CC(C(=O)Cl)Cl PI-49052 [1,0,0,0,1,0|2,0,0]=4 386 B5R0.5 CC(C(=O)N)C PI-28643 [1,0,0,0,1,0|1,0,0]=3 387 B5R0.5 CC(C(=O)N)N PI-16292 [1,0,0,0,1,0|2,0,0]=4 388 B5R0.5 CC(C(=O)N)N PI-42205 [1,0,0,0,1,0|2,0,0]=4 389 B5R0.5 CC(C(=O)O)Br PI-47030 [1,0,0,0,1,0|1,0,0]=3 390 B5R0.5 CC(C(=O)O)Cl PI-28351 [1,0,0,0,1,0|1,0,0]=3 391 B5R0.5 CC(C(=O)O)F PI-40363 [1,0,0,0,1,0|1,0,0]=3 392 B5R0.5 CC(C(=O)[O-])O PI-14769 [1,0,0,0,1,0|1,0,1]=4 393 B5R0.5 CN(C)C(=O)N PI-50675 [1,0,0,0,1,0|2,0,0]=4 394 B5R0.5 C[C@@H](N)C(=O)O PI-16471 [1,0,0,0,1,0|1,0,0]=3 395 B5R0.5 C[C@H](C(=O)O)O PI-36770 [1,0,0,0,1,0|1,0,0]=3 396 B5R0.5 N[C@@H](C)C(O)=O PI-41727 [1,0,0,0,1,0|1,0,0]=3 397 B5R0.5 OC(=O)C(=O)C PI-15477 [1,0,0,0,1,0|1,0,1]=4 398 B9R0.1 CC(CCOC(=O)Cl)OC PI-48462 [0,0,0,0,0,2|2,0,0]=4