0 B9R0.48 CC(CCC(OCC)=O)=O AK109266 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.48 CCOC(=O)/C=C/C(O)=O AK-48066 [0,0,0,0,0,0|1,0,2]=3 2 B9R0.48 CCOC(=O)/C=C/N(C)C AK110935 [0,0,0,0,0,0|2,0,2]=4 3 B9R0.48 CCOC(=O)C=CN(C)C AK-51660 [0,0,0,0,0,0|2,0,2]=4 4 B9R0.48 O=C(O)CCC(OCC)=O AK130461 [0,0,0,0,0,0|1,0,0]=1 5 B8R0.1 CCOC(=O)CCCI AK102411 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.1 CCOC(=O)CCCN AK-47111 [1,0,0,0,0,0|1,0,1]=3 7 B8R0.1 O=C(OCC)CCCBr AK-41609 [1,0,0,0,0,0|1,0,1]=3 8 B8R0.9 C(C(OC)=O)CC(O)=O AK-47290 [1,0,0,0,0,0|1,0,0]=2 9 B8R0.9 CC\C(C)=C\CC(O)=O AK146168 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.9 O=C(O)CCC(CN)=O AK-30504 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.9 O=C(O)CNC(CN)=O AK-46058 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.9 O=C(O)CNC(OC)=O AK158445 [1,0,0,0,0,0|2,0,0]=3 13 B8R0.9 O=C(O)\C=C\C(OC)=O AK114632 [1,0,0,0,0,0|1,0,2]=4 14 B8R0.9 O=S(CCC(OC)=O)[O-] AK115883 [1,0,0,0,0,0|2,0,0]=3 15 B10R0.26 C(=O)(CC(=O)C(C)C)OCC AK-73120 [0,1,0,0,0,0|1,0,2]=4 16 B10R0.26 O=C(OCC)CN(C)C(N)=N AK129324 [0,1,0,0,0,0|3,0,0]=4 17 B10R0.32 CC(C)CC(N)C(OCC)=O AK153054 [0,1,0,0,0,0|1,0,1]=3 18 B10R0.32 CC(CC(C(OCC)=O)=O)=O AK-49984 [0,1,0,0,0,0|0,0,1]=2 19 B10R0.32 [C@H](N)(CC(C)C)C(=O)OCC AK-49643 [0,1,0,0,0,0|1,0,1]=3 20 B10R0.78 O=C(C)CCC(OCCC)=O AK326213 [0,1,0,0,0,0|0,0,0]=1 21 B10R0.96 O=C(O)CNC(CC(C)C)=O AK-61155 [0,1,0,0,0,0|3,0,0]=4 22 B10R0.108 O=C(OCC)CNC(OC)=O AK-93553 [0,1,0,0,0,0|1,0,0]=2 23 B10R1.1 O=C1CCC(CCC)CC1 AK-41694 [0,0,0,1,0,0|2,0,1]=4 24 B10R1.64 CC(OC1C(NCC1)=O)=O AK146052 [0,0,0,1,0,0|2,0,0]=3 25 B10R1.64 O=C(O)CN1CCNC1=O AK-89601 [0,0,0,1,0,0|3,0,0]=4 26 B10R1.64 O=C1CCCN1CC(=O)O AK-35555 [0,0,0,1,0,0|3,0,0]=4 27 B10R1.64 O=C1N(CCC1)CC(N)=O AK326212 [0,0,0,1,0,0|3,0,0]=4 28 B10R1.66 O=C(O)CCC1OCCO1 AK122521 [0,0,0,1,0,0|1,0,2]=4 29 B10R1.113 O=C(C1CC(NCC1)=O)O AK-51685 [0,0,0,1,0,0|2,0,0]=3 30 B10R1.113 O=C1N[C@H]([C@@](O)=O)CCC1 AK-44820 [0,0,0,1,0,0|3,0,0]=4 31 B10R1.113 OC(=O)C1CCCC(=O)C1 AK-64002 [0,0,0,1,0,0|2,0,0]=3 32 B10R1.140 O=C(C1CC(C1)=O)OCC AK-68248 [0,0,0,1,0,0|0,0,0]=1 33 B10R1.140 O=C(C1CC(O)C1)OCC AK-51687 [0,0,0,1,0,0|0,0,2]=3 34 B10R1.140 O=C([C@H]1C[C@@H](N)C1)OCC AK132734 [0,0,0,1,0,0|1,0,1]=3 35 B8R0.5 C(C(OCC)=O)C(C)O AK-73006 [0,0,0,0,1,0|0,0,2]=3 36 B8R0.5 CCOC(=O)OC(C)Cl AK109787 [0,0,0,0,1,0|2,0,1]=4 37 B8R0.5 O=C(OCC)CC(N)=O AK-44357 [0,0,0,0,1,0|1,0,0]=2 38 B8R0.5 O=C(OCC)CC(N)=S AK109338 [0,0,0,0,1,0|1,1,0]=3 39 B8R0.5 O=C([O-])CC(OCC)=O AK-88661 [0,0,0,0,1,0|1,0,0]=2 40 B8R0.5 O[C@@H](CC(=O)OCC)C AK-44441 [0,0,0,0,1,0|0,0,2]=3 41 B10R0.3 CCOC(=O)CCCC(C)=C AK103346 [0,0,0,0,0,1|1,0,0]=2 42 B10R0.3 O=C(O)CCCC(OCC)=O AK486985 [0,0,0,0,0,1|1,0,0]=2 43 B7R0.3 COC(=O)CNC=O AK111067 [2,0,0,0,0,0|1,0,0]=3 44 B7R0.3 O=C(OC)CCCBr AK-94853 [2,0,0,0,0,0|1,0,1]=4 45 B7R0.3 O=C(OC)CCNC AK-85857 [2,0,0,0,0,0|1,0,0]=3 46 B7R0.7 C(C)OC(CCI)=O AK-46570 [2,0,0,0,0,0|1,0,0]=3 47 B7R0.7 CC#CC(OCC)=O AK-44989 [2,0,0,0,0,0|0,0,2]=4 48 B7R0.7 CCOC(=O)CCBr AK-76993 [2,0,0,0,0,0|1,0,0]=3 49 B7R0.7 CCOC(=O)CCO AK-41251 [2,0,0,0,0,0|0,0,1]=3 50 B7R0.7 O=C(NCC)NCC AK116700 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.7 O=C(OCC)CCN AK-49791 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.7 O=C(OCC)CNC AK-44190 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.7 O=C(OCC)CNN AK-50556 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.7 O=C(OCC)OCCl AK128867 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.7 O=C(OCC)\C=C\I AK117013 [2,0,0,0,0,0|1,0,1]=4 56 B7R0.4 COCCCC(O)=O AK-76729 [2,0,0,0,0,0|1,0,1]=4 57 B7R0.4 O=C(O)\C=C\OCC AK-46090 [2,0,0,0,0,0|1,0,1]=4 58 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [2,0,0,0,0,0|0,0,0]=2 59 B7R0.6 CC(=O)NCC(O)=O AK-49883 [2,0,0,0,0,0|1,0,0]=3 60 B7R0.6 C[S+](CCC(O)=O)C AK114711 [2,0,0,0,0,0|2,0,0]=4 61 B7R0.6 O=C(O)CCN(C)C AK-33348 [2,0,0,0,0,0|2,0,0]=4 62 B7R0.6 O=C([O-])CCC([O-])=O AK397848 [2,0,0,0,0,0|1,0,1]=4 63 B9R0.5 C(C(OCC)=O)CCCBr AK-46515 [1,1,0,0,0,0|0,0,1]=3 64 B9R0.5 NCCCCC(=O)OCC AK-41723 [1,1,0,0,0,0|0,0,1]=3 65 B9R0.5 O=C(OCC)COCCCl AK-86508 [1,1,0,0,0,0|1,0,1]=4 66 B9R0.34 CCC(CC(OCC)=O)=O AK-49828 [1,1,0,0,0,0|0,0,2]=4 67 B9R0.34 O=C(OCC)C[C@H](O)CCl AK-50772 [1,1,0,0,0,0|1,0,1]=4 68 B9R0.34 O=C(OCC)\C=C(C)\C=O AK-45194 [1,1,0,0,0,0|0,0,2]=4 69 B9R0.35 C(C)CC(C(OCC)=O)=O AK-46676 [1,1,0,0,0,0|0,0,2]=4 70 B9R0.35 [C@H](N)(CCC)C(=O)OCC AK-41697 [1,1,0,0,0,0|0,0,1]=3 71 B9R0.7 O=C(O)CNC(C(S)C)=O AK501603 [1,1,0,0,0,0|2,0,0]=4 72 B9R0.21 O=C(OC)CCS(=O)(Cl)=O AK113516 [1,1,0,0,0,0|2,0,0]=4 73 B9R0.23 CC(C)C[C@@H](N)C(OC)=O AK-49948 [1,1,0,0,0,0|1,0,1]=4 74 B9R0.23 CN(CC(C(CC)=O)C)C AK-35427 [1,1,0,0,0,0|2,0,0]=4 75 B9R0.23 C[C@@H](NC(C)=O)C(OC)=O AK-80485 [1,1,0,0,0,0|1,0,0]=3 76 B9R0.23 C[C@H](NC(C)=O)C(OC)=O AK-80482 [1,1,0,0,0,0|1,0,0]=3 77 B9R0.23 N[C@@H](CC(C)C)C(OC)=O AK-47588 [1,1,0,0,0,0|1,0,1]=4 78 B9R0.23 O=C(O)CC(N)C(OC)=O AK162672 [1,1,0,0,0,0|1,0,0]=3 79 B9R0.23 O=C(O)C[C@H](N)C(OC)=O AK-41500 [1,1,0,0,0,0|1,0,0]=3 80 B9R0.24 COC(=O)CCC(=O)CN AK-79197 [1,1,0,0,0,0|0,0,0]=2 81 B9R0.24 O=C(OC)CNC(CN)=O AK129308 [1,1,0,0,0,0|1,0,0]=3 82 B9R0.24 O=C(OC)\C=C\C(OC)=O AK144836 [1,1,0,0,0,0|0,0,2]=4 83 B9R0.42 O=C(O)C(CC(OC)=O)=O AK159593 [1,1,0,0,0,0|1,0,1]=4 84 B9R0.42 O=C(O)C(N)CC(OC)=O AK109363 [1,1,0,0,0,0|1,0,0]=3 85 B9R0.42 O=C(O)[C@@H](N)CC(OC)=O AK-48824 [1,1,0,0,0,0|1,0,0]=3 86 B9R0.42 O=C(O)[C@H](C)CC(OC)=O AK-93758 [1,1,0,0,0,0|1,0,0]=3 87 B9R0.42 O=C(O)[C@H](N)CC(OC)=O AK112678 [1,1,0,0,0,0|1,0,0]=3 88 B9R0.42 [C@@H](N)(CC(=O)OC)C(O)=O AK-43922 [1,1,0,0,0,0|1,0,0]=3 89 B9R0.6 CC(C(C)C(OCC)=O)=O AK-72552 [0,1,0,0,1,0|0,0,0]=2 90 B9R0.6 CC(C)C(N)C(OCC)=O AK117096 [0,1,0,0,1,0|1,0,1]=4 91 B9R0.6 N[C@H](C(C)C)C(OCC)=O AK-50082 [0,1,0,0,1,0|1,0,1]=4 92 B9R0.6 [C@H](C)(O)[C@@H](N)C(=O)OCC AK-89761 [0,1,0,0,1,0|0,0,2]=4 93 B9R0.6 [C@H](N)(C(C)C)C(=O)OCC AK-46082 [0,1,0,0,1,0|1,0,1]=4 94 B9R0.44 C(C)OC(CC(C)(C)N)=O AK-39600 [0,1,0,0,1,0|1,0,1]=4 95 B9R0.44 CCOC(=O)CC(C)(C)O AK-78216 [0,1,0,0,1,0|0,0,2]=4 96 B9R0.44 CCOC(=O)CS(C)(=O)=O AK-48256 [0,1,0,0,1,0|1,0,0]=3 97 B9R0.44 O=C(OCC)C[Si](C)(C)C AK106228 [0,1,0,0,1,0|1,1,0]=4 98 B11R0.141 O=C(O)[C@@H](N)CCC(NCC)=O AK-87931 [0,1,0,0,0,1|2,0,0]=4 99 B11R0.141 [C@H](N)(CCC(=O)OCC)C(O)=O AK-46358 [0,1,0,0,0,1|1,0,0]=3 100 B11R0.43 CCOC(=O)C(=O)CC(=O)CC AK-51317 [0,2,0,0,0,0|0,0,1]=3 101 B11R0.34 C(C)(C)(C)OC(NCC(C)=O)=O AK-25487 [0,2,0,0,0,0|1,0,0]=3 102 B11R0.34 CC(C)(C)OC(=O)CCC(O)=O AK-47296 [0,2,0,0,0,0|1,0,0]=3 103 B11R0.34 CC(C)(C)OC(=O)NCC(N)=O AK111184 [0,2,0,0,0,0|2,0,0]=4 104 B11R0.34 O=C(O)CNC(OC(C)(C)C)=O AK-46707 [0,2,0,0,0,0|2,0,0]=4 105 B11R0.62 O=C(OCC)C#CC(OCC)=O AK120940 [0,2,0,0,0,0|0,0,2]=4 106 B11R0.62 O=C(OCC)CCC(OCC)=O AK151972 [0,2,0,0,0,0|0,0,0]=2 107 B9R1.27 O=C1NCC(C)=C1CC AK-26320 [1,0,0,1,0,0|2,0,0]=4 108 B9R1.49 O=C1NCCN(C)CC1 AK-30047 [1,0,0,1,0,0|2,0,0]=4 109 B9R1.50 O=C1CCCCCCC1 AK-96432 [1,0,0,1,0,0|1,0,1]=4 110 B9R1.50 O=C1NCCCCCC1 AK-84407 [1,0,0,1,0,0|1,0,1]=4 111 B9R1.73 O=C(C1CNC1)OCC AK-51603 [1,0,0,1,0,0|1,0,0]=3 112 B9R1.6 CC(=O)N1CCOCC1 AK-59803 [1,0,0,1,0,0|1,0,1]=4 113 B9R1.6 CC(C1CCCCC1)=O AK110444 [1,0,0,1,0,0|1,0,1]=4 114 B9R1.6 CC(C1CCNCC1)=O AK-76366 [1,0,0,1,0,0|1,0,1]=4 115 B9R1.6 CC(C1CCOCC1)=O AK-58675 [1,0,0,1,0,0|0,0,1]=3 116 B9R1.6 O1CCC(CC1)C(=O)O AK-23928 [1,0,0,1,0,0|1,0,1]=4 117 B9R1.6 O=C(C1CCOCC1)N AK-90382 [1,0,0,1,0,0|1,0,1]=4 118 B9R1.6 O=C([C@@H]1CC=CCC1)O AK130960 [1,0,0,1,0,0|2,0,0]=4 119 B9R1.6 O=C([C@H]1CC=CCC1)O AK-77496 [1,0,0,1,0,0|2,0,0]=4 120 B9R1.6 OC(=O)C1CCC=CC1 AK-33140 [1,0,0,1,0,0|2,0,0]=4 121 B9R1.13 O1CCC(C1)CC(=O)O AK-37736 [1,0,0,1,0,0|1,0,1]=4 122 B9R1.1 C1(CCC(=O)CC1)CC AK-47285 [1,0,0,1,0,0|1,0,1]=4 123 B9R1.1 O=C1CCC(OC)CC1 AK-58310 [1,0,0,1,0,0|1,0,1]=4 124 B9R1.10 C1(CCC(CC1)=O)(C)C AK-32039 [1,0,0,1,0,0|1,0,1]=4 125 B9R1.10 O=[S]1(CCC(CC1)=O)=O AK-33694 [1,0,0,1,0,0|2,0,0]=4 126 B9R1.35 O=C(C1CC(NC1)=O)N AK-42143 [1,0,0,1,0,0|2,0,0]=4 127 B9R1.35 O=C(C1CCC(N1)=O)O AK-41431 [1,0,0,1,0,0|2,0,0]=4 128 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [1,0,0,1,0,0|2,0,0]=4 129 B9R1.35 O=C([C@@H]1CC(CC1)=O)O AK100868 [1,0,0,1,0,0|1,0,0]=3 130 B9R1.35 O=C([C@@H]1CCC(N1)=O)O AK-61177 [1,0,0,1,0,0|2,0,0]=4 131 B9R1.35 O=C([C@H]1CC(CC1)=O)O AK-99964 [1,0,0,1,0,0|1,0,0]=3 132 B9R1.35 O=C([C@H]1CCC(N1)=O)O AK-46027 [1,0,0,1,0,0|2,0,0]=4 133 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [1,0,0,1,0,0|2,0,0]=4 134 B9R1.35 O=C1CC(CC1)C(=O)O AK-31826 [1,0,0,1,0,0|1,0,0]=3 135 B9R1.35 O=C1CN(C(C)=O)CC1 AK159618 [1,0,0,1,0,0|1,0,0]=3 136 B9R1.82 COC(=O)C1CC(=C)C1 AK-64988 [1,0,0,1,0,0|1,0,0]=3 137 B9R1.82 COC(=O)C1CC(Cl)C1 AK-87277 [1,0,0,1,0,0|1,0,1]=4 138 B9R1.82 O=C(C1CC(C1)=O)OC AK-77056 [1,0,0,1,0,0|0,0,0]=2 139 B9R1.82 O=C(C1CC(O)C1)OC AK-64949 [1,0,0,1,0,0|0,0,2]=4 140 B9R1.82 O=C([C@H]1C[C@@H](N)C1)OC AK129632 [1,0,0,1,0,0|1,0,1]=4 141 B9R1.82 O=C([C@H]1C[C@@H](O)C1)OC AK155438 [1,0,0,1,0,0|0,0,2]=4 142 B9R1.82 O=C([C@H]1C[C@H](O)C1)OC AK137942 [1,0,0,1,0,0|0,0,2]=4 143 B9R1.137 CC(CC(C1CC1)=O)=O AK-84405 [0,0,0,1,1,0|1,0,0]=3 144 B11R1.15 O=C(C1CC(CC1)=O)OCC AK-86296 [0,0,0,1,0,1|0,0,0]=2 145 B11R1.15 O=C(C1CC(NC1)=O)OCC AK-35807 [0,0,0,1,0,1|0,0,0]=2 146 B11R1.15 O=C(C=1CC(NN1)=O)OCC AK-30336 [0,0,0,1,0,1|1,0,1]=4 147 B11R1.15 O=C(N1CC(CC1)=O)OCC AK-44543 [0,0,0,1,0,1|0,0,0]=2 148 B11R1.15 O=C([C@@H]1CCC(N1)=O)OCC AK-44074 [0,0,0,1,0,1|1,0,0]=3 149 B11R1.15 O=C1CC[C@H](C(OCC)=O)N1 AK-50038 [0,0,0,1,0,1|1,0,0]=3 150 B11R1.821 O=C(C1CC(F)(F)C1)OCC AK550730 [0,1,0,1,0,0|1,0,1]=4 151 B11R1.20 O=C1CCC(OC(C)C)CC1 AK-93525 [0,1,0,1,0,0|1,0,1]=4 152 B11R1.23 COC(=O)C1CCCC(=O)C1 AK-57628 [0,1,0,1,0,0|1,0,0]=3 153 B11R1.23 O=C(C1CC(NCC1)=O)OC AK-51686 [0,1,0,1,0,0|1,0,0]=3 154 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [1,0,0,0,1,0|1,0,1]=4 155 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [1,0,0,0,1,0|0,0,2]=4 156 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [1,0,0,0,1,0|0,0,2]=4 157 B7R0.2 O=C(O)CC(OC)=O AK-77136 [1,0,0,0,1,0|1,0,0]=3 158 B7R0.2 O=C(OC)CC(N)=O AK127795 [1,0,0,0,1,0|1,0,0]=3 159 B7R0.5 CCOC(=O)C(C)N AK-46063 [0,0,0,0,2,0|1,0,1]=4 160 B7R0.5 CCOC(=O)C(N)=O AK-45440 [0,0,0,0,2,0|1,0,0]=3 161 B7R0.5 CCOC([C@@H](C)O)=O AK-46630 [0,0,0,0,2,0|0,0,2]=4 162 B7R0.5 C[C@H](N)C(OCC)=O AK-49256 [0,0,0,0,2,0|1,0,1]=4 163 B7R0.5 N[C@H](C)C(OCC)=O AK-49997 [0,0,0,0,2,0|1,0,1]=4 164 B7R0.5 O=C(OCC)C(N)=S AK-45462 [0,0,0,0,2,0|1,1,0]=4