0 B7R0.6 C(=C/C(=O)[O-])/C(=O)[O-] MB00769 [0,0,0,0,0,0|1,0,3]=4 1 B7R0.6 CC(=O)CNC(=O)C AB02398 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 CC(=O)NCC(=O)O AB00351 [0,0,0,0,0,0|1,0,0]=1 3 B6R0.4 C#CCCC(=O)O CB10019 [1,0,0,0,0,0|0,0,2]=3 4 B8R0.9 CC(=O)NNC(=O)CCl AB16929 [0,1,0,0,0,0|3,0,0]=4 5 B8R0.9 CC(=O)OCC(=O)C=C AB16085 [0,1,0,0,0,0|2,0,0]=3 6 B8R0.23 CC(CC(=O)C)C(=O)O PB27433 [0,1,0,0,0,0|0,0,0]=1 7 B8R0.29 CN(C)CCS(=O)(=O)O AB76836 [0,1,0,0,0,0|3,0,0]=4 8 B8R1.3 C1CC(=O)CCC1N AB26267 [0,0,0,1,0,0|2,0,1]=4 9 B8R1.3 C1CC(=O)NCC1N PB22229 [0,0,0,1,0,0|2,0,1]=4 10 B8R1.3 CC1CNC(=O)CO1 AB71787 [0,0,0,1,0,0|2,0,1]=4 11 B8R1.23 C1C(CC1=O)C(=O)O PB20916 [0,0,0,1,0,0|0,0,0]=1 12 B8R1.23 C1C(CC1Cl)C(=O)O PB13057 [0,0,0,1,0,0|1,0,1]=3 13 B8R1.23 C1C(CC1F)C(=O)O PB20399 [0,0,0,1,0,0|1,0,1]=3 14 B8R1.23 C1C(CC1O)C(=O)O PB26416 [0,0,0,1,0,0|0,0,2]=3 15 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N PB12385 [0,0,0,1,0,0|1,0,1]=3 16 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N PB25257 [0,0,0,1,0,0|1,0,1]=3 17 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)O PB34748 [0,0,0,1,0,0|0,0,2]=3 18 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N PB21941 [0,0,0,1,0,0|1,0,1]=3 19 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N PB31884 [0,0,0,1,0,0|1,0,1]=3 20 B8R1.23 C1[C@@H](NC1=O)C(=O)O PB27000 [0,0,0,1,0,0|1,0,0]=2 21 B8R1.23 C1[C@H](NC1=O)C(=O)O PB21715 [0,0,0,1,0,0|1,0,0]=2 22 B8R1.23 C=C1CC(C1)C(=O)O PB25975 [0,0,0,1,0,0|1,0,0]=2 23 B8R1.23 CC(=O)N1CC(C1)O PB10405 [0,0,0,1,0,0|2,0,1]=4 24 B8R1.23 CC1CC(C1)C(=O)O PB21154 [0,0,0,1,0,0|1,0,1]=3 25 B8R1.23 CN1CC(C1)C(=O)O PB25405 [0,0,0,1,0,0|2,0,0]=3 26 B8R1.23 C[C@H]1C[C@@H](C1)C(=O)O PB24101 [0,0,0,1,0,0|1,0,1]=3 27 B8R1.23 C[C@H]1C[C@H](C1)C(=O)O PB24098 [0,0,0,1,0,0|1,0,1]=3 28 B8R1.51 C1CC(CC1=O)(F)F AB71425 [0,0,0,1,0,0|2,0,1]=4 29 B8R1.77 C1C(C1(F)F)C(=O)O AB20620 [0,0,0,1,0,0|2,0,1]=4 30 B8R1.77 CC(=O)C1CC1(F)F AB85494 [0,0,0,1,0,0|2,0,1]=4 31 B8R1.77 CC1(CC1C(=O)O)C AB21127 [0,0,0,1,0,0|1,0,1]=3 32 B6R0.2 CC(=O)NC(=N)N AB02893 [0,0,0,0,1,0|3,0,0]=4 33 B8R0.28 CC(=NOCC(=O)O)C AB13789 [0,0,0,0,0,1|2,0,0]=3 34 B8R0.28 CC(=O)O[Pd]OC(=O)C AB01097 [0,0,0,0,0,1|3,0,0]=4 35 B5R0.1 B(CCC)(O)O AB08045 [2,0,0,0,0,0|1,0,1]=4 36 B5R0.1 C#CCC(=O)O AB11673 [2,0,0,0,0,0|0,0,2]=4 37 B5R0.1 C(CO)C(=N)N AB48909 [2,0,0,0,0,0|2,0,0]=4 38 B5R0.1 C(CO)[N+](=O)[O-] AB00877 [2,0,0,0,0,0|2,0,0]=4 39 B5R0.1 CC(=O)\C=N\O AB00206 [2,0,0,0,0,0|1,0,1]=4 40 B7R0.2 CCC(CC(=O)O)N AB01525 [1,1,0,0,0,0|0,0,1]=3 41 B7R0.3 COC(=O)CCC=C AB16906 [1,1,0,0,0,0|0,0,1]=3 42 B7R0.3 COC(=O)CCCO AB65249 [1,1,0,0,0,0|0,0,1]=3 43 B7R0.5 CCC[C@@H](C(=O)O)N AB02603 [1,1,0,0,0,0|0,0,1]=3 44 B7R0.5 CCC[C@H](C(=O)O)N AB00929 [1,1,0,0,0,0|0,0,1]=3 45 B7R0.5 CNC[C@@H](C(=O)O)N CB10181 [1,1,0,0,0,0|1,0,0]=3 46 B7R0.5 CNC[C@@H](C(=O)O)N CB11070 [1,1,0,0,0,0|1,0,0]=3 47 B7R0.16 CC(C)[C@@H](C(=O)O)N AB02570 [0,1,0,0,1,0|1,0,1]=4 48 B7R0.16 CC(C)[C@H](C(=O)O)N AB02568 [0,1,0,0,1,0|1,0,1]=4 49 B9R0.7 C(C(=O)O)NC(=O)C(=O)O AB07678 [0,1,0,0,0,1|1,0,1]=4 50 B9R0.7 CC(C)CC[C@@H](C(=O)O)N AB15913 [0,1,0,0,0,1|1,0,1]=4 51 B9R0.7 CC(C)CC[C@H](C(=O)O)N AB29542 [0,1,0,0,0,1|1,0,1]=4 52 B9R0.56 C(CC(=O)O)CS(=O)(=O)N AB08121 [0,1,0,0,0,1|2,0,0]=4 53 B9R0.42 CC(C(=O)O)NC(=O)OC AB63726 [0,2,0,0,0,0|1,0,0]=3 54 B9R0.42 CNC(=O)C[C@H](C(=O)O)N AB18413 [0,2,0,0,0,0|0,0,0]=2 55 B9R0.48 CCOC(=O)CC[N+](=O)[O-] MB00654 [0,2,0,0,0,0|1,0,1]=4 56 B9R0.11 CC(C)C[C@@](C)(C(=O)O)N AB09832 [0,2,0,0,0,0|1,0,1]=4 57 B9R0.11 CC(C)C[C@](C)(C(=O)O)N AB48913 [0,2,0,0,0,0|1,0,1]=4 58 B9R0.11 C[C@@](CC(=O)O)(C(=O)O)N AB04906 [0,2,0,0,0,0|1,0,0]=3 59 B9R0.11 C[C@](CC(=O)O)(C(=O)O)N AB03942 [0,2,0,0,0,0|1,0,0]=3 60 B9R0.39 CC(C)CC(CN)C(=O)O AB35728 [0,2,0,0,0,0|1,0,1]=4 61 B9R0.39 CC(C)C[C@@H](CN)C(=O)O AB35730 [0,2,0,0,0,0|1,0,1]=4 62 B9R0.39 CC(C)C[C@H](CN)C(=O)O AB35733 [0,2,0,0,0,0|1,0,1]=4 63 B9R0.39 CCC(C(=O)O)NC(=O)C AB01272 [0,2,0,0,0,0|1,0,0]=3 64 B9R0.57 CC(C)(C)C[C@@H](C(=O)O)N AB02684 [0,2,0,0,0,0|1,0,1]=4 65 B9R0.57 CC(C)(C)C[C@H](C(=O)O)N AB01734 [0,2,0,0,0,0|1,0,1]=4 66 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O AB14268 [0,2,0,0,0,0|1,0,0]=3 67 B9R0.79 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O AB31283 [0,2,0,0,0,0|1,0,0]=3 68 B7R1.2 C1[C@@H](CNC1=O)O PB23182 [1,0,0,1,0,0|1,0,1]=4 69 B7R1.2 C1[C@H](CNC1=O)O AB05836 [1,0,0,1,0,0|1,0,1]=4 70 B7R1.2 CN1CCC(=O)C1 PB26542 [1,0,0,1,0,0|2,0,0]=4 71 B7R1.3 C1CC(=O)CNC1 AB27650 [1,0,0,1,0,0|1,0,1]=4 72 B7R1.3 C1CC(=O)CNC1 PB26241 [1,0,0,1,0,0|1,0,1]=4 73 B7R1.3 C1CC(=O)COC1 PB27461 [1,0,0,1,0,0|0,0,1]=3 74 B7R1.3 C1CC(=O)CSC1 PB28980 [1,0,0,1,0,0|0,1,1]=4 75 B7R1.3 C1CNCCC1=O PB32095 [1,0,0,1,0,0|2,0,0]=4 76 B7R1.3 C1COC(=O)CN1 AB71646 [1,0,0,1,0,0|1,0,1]=4 77 B7R1.3 C1COCC(=O)N1 PB29100 [1,0,0,1,0,0|1,0,1]=4 78 B7R1.3 C1COCCC1=O PB24536 [1,0,0,1,0,0|2,0,0]=4 79 B7R1.3 C1CSCCC1=O PB25896 [1,0,0,1,0,0|2,0,0]=4 80 B7R1.10 C1C(CC1=O)C#N PB12223 [1,0,0,1,0,0|1,0,1]=4 81 B7R1.10 C1C(CC1=O)CBr PB27115 [1,0,0,1,0,0|1,0,1]=4 82 B7R1.10 C1C(CC1=O)CCl PB28331 [1,0,0,1,0,0|1,0,1]=4 83 B7R1.10 C1C(CC1=O)CN PB21511 [1,0,0,1,0,0|1,0,1]=4 84 B7R1.10 C1C(CC1=O)CO PB17805 [1,0,0,1,0,0|0,0,1]=3 85 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O PB33460 [1,0,0,1,0,0|1,0,1]=4 86 B7R1.12 C[C@@H]1C[C@H]1C(=O)Cl CB11891 [1,0,0,1,0,0|1,0,1]=4 87 B7R1.18 C1C(CN1)C(=O)N PB14800 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.18 C1C(CN1)C(=O)N PB22567 [1,0,0,1,0,0|2,0,0]=4 89 B7R1.18 C1C(CN1)C(=O)O PB12129 [1,0,0,1,0,0|1,0,0]=3 90 B7R1.18 C1C(CO1)C(=O)O PB18896 [1,0,0,1,0,0|1,0,0]=3 91 B7R1.18 C1CN(C1)C(=O)O AB16585 [1,0,0,1,0,0|1,0,1]=4 92 B7R1.18 C1CNC1C(=O)O PB12060 [1,0,0,1,0,0|1,0,1]=4 93 B7R1.18 C1CN[C@H]1C(=O)O PB29123 [1,0,0,1,0,0|1,0,1]=4 94 B7R1.18 C1COC1C(=O)O PB26385 [1,0,0,1,0,0|0,0,2]=4 95 B7R1.20 C1CC1CC(=O)O PB21648 [1,0,0,1,0,0|0,0,1]=3 96 B9R1.35 C1CC(=O)C=C1C(=O)O CB11482 [0,0,0,1,0,1|0,0,1]=3 97 B9R1.35 C1CC(=O)CC1C(=O)O PB17215 [0,0,0,1,0,1|0,0,0]=2 98 B9R1.35 C1CC(=O)C[C@@H]1C(=O)O PB28806 [0,0,0,1,0,1|0,0,0]=2 99 B9R1.35 C1CC(=O)C[C@H]1C(=O)O PB15404 [0,0,0,1,0,1|0,0,0]=2 100 B9R1.35 C1CC(CC1C(=O)O)N PB32983 [0,0,0,1,0,1|1,0,1]=4 101 B9R1.35 C1C[C@@H](C[C@@H]1C(=O)O)N MB00932 [0,0,0,1,0,1|1,0,1]=4 102 B9R1.35 C1C[C@H](C[C@@H]1C(=O)O)N PB39081 [0,0,0,1,0,1|1,0,1]=4 103 B9R1.35 C1C[C@H](C[C@H]1C(=O)O)N PB37995 [0,0,0,1,0,1|1,0,1]=4 104 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)F AB12545 [0,0,0,1,0,1|1,0,1]=4 105 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)O MB00510 [0,0,0,1,0,1|0,0,2]=4 106 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)S PB10959 [0,0,0,1,0,1|0,1,1]=4 107 B9R1.35 C1[C@@H](CN[C@H]1C(=O)O)O AB44957 [0,0,0,1,0,1|0,0,2]=4 108 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)F AB12544 [0,0,0,1,0,1|1,0,1]=4 109 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)O AB02585 [0,0,0,1,0,1|0,0,2]=4 110 B9R1.35 C1[C@H](CN[C@H]1C(=O)O)O AB00391 [0,0,0,1,0,1|0,0,2]=4 111 B9R1.35 C1[C@H](CN[C@H]1C(=O)O)O PB26480 [0,0,0,1,0,1|0,0,2]=4 112 B9R1.35 C1[C@H](NCC1=O)C(=O)O AB31269 [0,0,0,1,0,1|0,0,0]=2 113 B9R1.35 C1[C@H](NCC1=O)C(=O)O CB11605 [0,0,0,1,0,1|0,0,0]=2 114 B9R1.35 CC(=O)C1=NC(=NC1)O AB58085 [0,0,0,1,0,1|1,0,1]=4 115 B9R1.35 CC(=O)N1CC[C@H](C1)O PB14774 [0,0,0,1,0,1|1,0,1]=4 116 B9R1.35 CC1=NC(=NC1)C(=O)O AB53262 [0,0,0,1,0,1|1,0,1]=4 117 B9R1.35 CN1CCC(C1)C(=O)O AB28180 [0,0,0,1,0,1|2,0,0]=4 118 B9R1.35 CN1CCC(C1)C(=O)O PB14668 [0,0,0,1,0,1|2,0,0]=4 119 B9R1.35 CN1CC[C@@H](C1)C(=O)O PB23010 [0,0,0,1,0,1|2,0,0]=4 120 B9R1.35 CN1CC[C@H](C1)C(=O)O PB34995 [0,0,0,1,0,1|2,0,0]=4 121 B9R1.35 C[C@@H]1CC[C@H](N1)C(=O)O AB76265 [0,0,0,1,0,1|1,0,1]=4 122 B9R1.35 C[C@@H]1C[C@@H](NC1)C(=O)O AB31640 [0,0,0,1,0,1|1,0,1]=4 123 B9R1.35 C[C@H]1CC[C@H](N1)C(=O)O AB76261 [0,0,0,1,0,1|1,0,1]=4 124 B9R1.35 C[C@H]1C[C@H](NC1)C(=O)O AB42905 [0,0,0,1,0,1|1,0,1]=4 125 B9R1.53 C1C(CC1N)CC(=O)O PB36872 [0,0,0,1,0,1|1,0,1]=4 126 B9R1.53 C1[C@@H](C[C@@H]1CC(=O)O)N PB38036 [0,0,0,1,0,1|1,0,1]=4 127 B9R1.53 C1[C@@H](C[C@H]1CC(=O)O)N PB38407 [0,0,0,1,0,1|1,0,1]=4 128 B9R1.53 CC(=O)OC1CC(=O)C1 PB31624 [0,0,0,1,0,1|1,0,0]=3 129 B9R1.53 CC(=O)OC1CC(=O)N1 PB20865 [0,0,0,1,0,1|1,0,0]=3 130 B9R1.1 C1CC(=O)CCC1C=O AB21200 [0,1,0,1,0,0|1,0,1]=4 131 B9R1.10 C1CS(=O)(=O)CCC1=O PB29083 [0,1,0,1,0,0|1,0,1]=4 132 B9R1.82 COC(=O)C1CC(=C)C1 PB23217 [0,1,0,1,0,0|1,0,0]=3 133 B9R1.82 COC(=O)C1CC(=O)C1 PB32215 [0,1,0,1,0,0|0,0,0]=2 134 B9R1.82 COC(=O)C1CC(C1)Cl PB19451 [0,1,0,1,0,0|1,0,1]=4 135 B9R1.82 COC(=O)C1CC(C1)O PB33903 [0,1,0,1,0,0|0,0,2]=4 136 B9R1.82 COC(=O)[C@H]1C[C@@H](C1)N PB33409 [0,1,0,1,0,0|1,0,1]=4 137 B9R1.82 COC(=O)[C@H]1C[C@@H](C1)O PB11695 [0,1,0,1,0,0|0,0,2]=4 138 B9R1.82 COC(=O)[C@H]1C[C@H](C1)N PB13348 [0,1,0,1,0,0|1,0,1]=4 139 B9R1.82 COC(=O)[C@H]1C[C@H](C1)O PB16819 [0,1,0,1,0,0|0,0,2]=4 140 B9R1.95 C1C(CC1C(=O)O)CN PB35806 [0,1,0,1,0,0|1,0,1]=4 141 B9R1.95 C1C(CC1C(=O)O)CO PB10714 [0,1,0,1,0,0|0,0,2]=4 142 B9R1.95 COC1CC(C1)C(=O)O PB16064 [0,1,0,1,0,0|0,0,2]=4 143 B9R1.95 CO[C@H]1C[C@@H](C1)C(=O)O PB37294 [0,1,0,1,0,0|0,0,2]=4 144 B9R1.95 CO[C@H]1C[C@H](C1)C(=O)O PB16996 [0,1,0,1,0,0|0,0,2]=4 145 B9R1.112 C1CC1C[C@@H](C(=O)O)N AB16716 [0,1,0,1,0,0|1,0,1]=4 146 B9R1.137 C1CC1C(CC(=O)O)N AB10167 [0,1,0,1,0,0|1,0,1]=4 147 B9R1.137 C1CC1[C@@H](CC(=O)O)N AB36095 [0,1,0,1,0,0|1,0,1]=4 148 B9R1.137 C1CC1[C@H](CC(=O)O)N AB23543 [0,1,0,1,0,0|1,0,1]=4 149 B9R1.152 C1C(CC1(C(=O)O)N)F PB22992 [0,1,0,1,0,0|1,0,1]=4 150 B9R1.152 C1[C@@](C[C@@H]1F)(N)C(=O)O PB35852 [0,1,0,1,0,0|1,0,1]=4 151 B9R1.152 C1[C@@](C[C@H]1F)(N)C(=O)O PB37744 [0,1,0,1,0,0|1,0,1]=4 152 B9R1.152 CC1(CC(=C)C1)C(=O)O PB34988 [0,1,0,1,0,0|1,0,0]=3 153 B9R1.152 CC1(CC(=O)C1)C(=O)O PB12182 [0,1,0,1,0,0|0,0,0]=2 154 B9R1.152 C[C@]1(C[C@@H](C1)N)C(=O)O PB35318 [0,1,0,1,0,0|1,0,1]=4 155 B9R1.152 C[C@]1(C[C@H](C1)N)C(=O)O PB25823 [0,1,0,1,0,0|1,0,1]=4 156 B9R1.164 C1C(CC1(F)F)C(=O)O PB29564 [0,1,0,1,0,0|1,0,1]=4 157 B9R1.164 CC1(CC(C1)C(=O)O)C PB14266 [0,1,0,1,0,0|1,0,1]=4 158 B9R1.164 CC1(CC(C1)C(=O)O)O PB15169 [0,1,0,1,0,0|0,0,2]=4 159 B9R1.164 C[C@]1(C[C@@H](C1)C(=O)O)O PB36576 [0,1,0,1,0,0|0,0,2]=4 160 B9R1.164 C[C@]1(C[C@H](C1)C(=O)O)O PB35306 [0,1,0,1,0,0|0,0,2]=4 161 B9R2.143 C1CC12CC2C(=O)O PB20104 [0,0,0,2,0,0|1,0,1]=4 162 B5R0.5 C[C@@H](C(=O)O)Br AB03774 [0,0,0,0,2,0|1,0,1]=4 163 B5R0.5 C[C@@H](C(=O)O)N AB02601 [0,0,0,0,2,0|1,0,1]=4