0 B7R0.4 CC(=O)NCCC=O C18170 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.4 CCCCCC(=O)O C01585 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.4 CCCCCC(C)=O C08380 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.4 CCCCOC(C)=O C12304 [0,0,0,0,0,0|0,0,0]=0 4 B7R0.4 CNCCCC(=O)O C15987 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.4 NCCCCC(=O)O C00431 [0,0,0,0,0,0|3,0,0]=3 6 B7R0.4 NCCCCC(N)=O C00990 [0,0,0,0,0,0|3,0,0]=3 7 B7R0.4 O=C(O)CCCCO C02804 [0,0,0,0,0,0|3,0,0]=3 8 B7R0.4 O=CCCCC(=O)O C03273 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.4 [*]CCCCC(=O)[O-] C03129 [0,0,0,0,0,0|3,0,0]=3 10 B6R0.4 CC(=O)SCCN C03537 [1,0,0,0,0,0|1,1,0]=3 11 B6R0.4 CCCCC(=O)O C00803 [1,0,0,0,0,0|1,0,0]=2 12 B6R0.4 CCCCC(N)=O C01842 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.4 CCCOC(N)=O C19514 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.4 CCNCC(=O)O C11735 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.4 CSCCC(=O)O C08276 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.4 NCCCC(=O)O C00334 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.4 O=C(O)CCCO C00989 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 O=C(O)CCCO C01991 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.4 O=C(O)CCCS C21736 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.4 O=CCCC(=O)O C00232 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.4 [*]C(=O)NCCO C04080 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.4 [*]CCNC(C)=O C15535 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.6 CCCCCCN C08306 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.6 CCCCOC=O C21713 [1,0,0,0,0,0|0,0,0]=1 25 B6R0.6 CCC\C=C\C=O C08497 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.6 CC\C=C/CC=O C16310 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.6 CNCCCC=O C10974 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.6 CNCCCCN C02723 [1,0,0,0,0,0|3,0,0]=4 29 B6R0.6 NCCCCC=O C12455 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.6 O=CCCCC=O C12518 [1,0,0,0,0,0|2,0,1]=4 31 B8R0.5 CCCC(=O)CC(=O)O C02122 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.5 CCOC(=O)CC(C)=O C03500 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.6 C=CC(=O)OCCCC C10921 [0,1,0,0,0,0|0,0,1]=2 34 B8R0.6 CCCCCC(=O)CC C17145 [0,1,0,0,0,0|1,0,0]=2 35 B8R0.6 CCCCCC(=O)NC C02722 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.6 CCCCCC(O)CC C17144 [0,1,0,0,0,0|1,0,2]=4 37 B8R0.6 [*]SC(=O)CCCCC C05749 [0,1,0,0,0,0|2,0,0]=3 38 B8R0.6 [*]SC(=O)\C=C\CCC C05748 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.7 CC(=O)NCCCC=O C05936 [0,1,0,0,0,0|1,0,1]=3 40 B8R0.7 CC(=O)NCCCCN C02714 [0,1,0,0,0,0|1,0,0]=2 41 B8R0.7 CCCCCCC(=O)O C17714 [0,1,0,0,0,0|2,0,0]=3 42 B8R0.7 N=C(N)NCCCCN C00179 [0,1,0,0,0,0|3,0,0]=4 43 B8R0.7 N=C(N)NCCCCO C17146 [0,1,0,0,0,0|3,0,0]=4 44 B8R0.7 NCCCCCC(=O)O C02378 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.7 NCCCCNC(N)=O C00436 [0,1,0,0,0,0|2,0,0]=3 46 B8R0.7 O=C(O)CCCCCO C06103 [0,1,0,0,0,0|2,0,0]=3 47 B8R0.7 O=CCCCCC(=O)O C06102 [0,1,0,0,0,0|2,0,1]=4 48 B8R0.8 CCCCC(=O)C(=O)O C00902 [0,1,0,0,0,0|2,0,0]=3 49 B8R0.8 CCCC[C@H](N)C(=O)O C01933 [0,1,0,0,0,0|2,0,0]=3 50 B8R0.8 CSCCC(=O)C(=O)O C01180 [0,1,0,0,0,0|3,0,0]=4 51 B8R0.8 CSCCC(N)C(=O)O C01733 [0,1,0,0,0,0|3,0,0]=4 52 B8R0.8 CSCC[C@@H](N)C(=O)O C00855 [0,1,0,0,0,0|3,0,0]=4 53 B8R0.8 CSCC[C@H](N)C(=O)O C00073 [0,1,0,0,0,0|3,0,0]=4 54 B8R0.8 C[Se]CC[C@H](N)C(=O)O C05335 [0,1,0,0,0,0|3,0,0]=4 55 B8R0.8 NCCCC(=O)C(=O)O C01110 [0,1,0,0,0,0|3,0,0]=4 56 B8R0.8 NCCCC(N)C(=O)O C01602 [0,1,0,0,0,0|3,0,0]=4 57 B8R0.8 NCCC[C@@H](N)C(=O)O C00515 [0,1,0,0,0,0|3,0,0]=4 58 B8R0.8 NCCC[C@@H](N)C(=O)O C11320 [0,1,0,0,0,0|3,0,0]=4 59 B8R0.8 NCCC[C@H](N)C(=O)O C00077 [0,1,0,0,0,0|3,0,0]=4 60 B8R0.9 [*]C(=O)OCC(O)CO C01885 [0,1,0,0,0,0|2,0,0]=3 61 B8R0.21 CNCCOP(=O)(O)O C01210 [0,1,0,0,0,0|3,0,0]=4 62 B8R0.28 CC(=O)CCC=C(C)C C07287 [0,1,0,0,0,0|1,0,2]=4 63 B8R0.28 CC(=O)CCCC(=O)O C02129 [0,1,0,0,0,0|2,0,1]=4 64 B8R0.28 CC(=O)NCCC(=O)O C01073 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.28 CC(=O)OCCC(C)C C12296 [0,1,0,0,0,0|0,0,0]=1 66 B8R0.28 CC(=O)OC\N=[N+](\C)[O-] C19258 [0,1,0,0,0,0|2,0,0]=3 67 B8R0.28 CC(C)=CCCC(C)O C07288 [0,1,0,0,0,0|2,0,0]=3 68 B8R1.4 C[C@H]1CC=CC(=O)O1 C08502 [0,0,0,1,0,0|2,0,1]=4 69 B8R1.4 O=C1CCCC(=O)C1 C01066 [0,0,0,1,0,0|2,0,1]=4 70 B8R1.4 O=C1CCCC(O)C1 C03228 [0,0,0,1,0,0|2,0,0]=3 71 B8R1.7 NC(=O)[C@@H]1CCCN1 C19781 [0,0,0,1,0,0|3,0,0]=4 72 B8R1.7 O=C(O)C1=NCCC1 C03564 [0,0,0,1,0,0|3,0,0]=4 73 B8R1.7 O=C(O)C1CCCN1 C16435 [0,0,0,1,0,0|3,0,0]=4 74 B8R1.7 O=C(O)C1CCCS1 C11074 [0,0,0,1,0,0|3,0,0]=4 75 B8R1.7 O=C(O)[C@@H]1CCCN1 C00148 [0,0,0,1,0,0|3,0,0]=4 76 B8R1.7 O=C(O)[C@H]1CCCN1 C00763 [0,0,0,1,0,0|3,0,0]=4 77 B8R1.22 O=C1CCCCCN1 C06593 [0,0,0,1,0,0|1,0,0]=2 78 B8R1.22 O=C1CCCCCO1 C01880 [0,0,0,1,0,0|0,0,0]=1 79 B8R1.72 C[N+]1(C)CCCCC1 C18475 [0,0,0,1,0,0|3,0,0]=4 80 B5R0.1 C=COC(C)=O C19309 [2,0,0,0,0,0|0,0,2]=4 81 B5R0.1 C=COC(C)=O C19546 [2,0,0,0,0,0|0,0,2]=4 82 B5R0.1 CC(=O)NCN C02297 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.1 CCCC(=O)O C00246 [2,0,0,0,0,0|1,0,0]=3 84 B5R0.1 CCCC(C)=O C01949 [2,0,0,0,0,0|0,0,0]=2 85 B5R0.1 CCNC(C)=O C21404 [2,0,0,0,0,0|1,0,0]=3 86 B5R0.1 CCOC(C)=O C00849 [2,0,0,0,0,0|0,0,0]=2 87 B5R0.1 CCOC(N)=O C01537 [2,0,0,0,0,0|1,0,0]=3 88 B5R0.1 CNCC(=O)O C00213 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.1 CSCC(=O)O C03173 [2,0,0,0,0,0|2,0,0]=4 90 B5R0.1 NCCC(=O)O C00099 [2,0,0,0,0,0|2,0,0]=4 91 B5R0.1 NCCC(N)=O C19779 [2,0,0,0,0,0|2,0,0]=4 92 B5R0.1 O=C(O)CCO C01013 [2,0,0,0,0,0|2,0,0]=4 93 B5R0.1 P(=O)(O)OCC C18401 [2,0,0,0,0,0|2,0,0]=4 94 B5R0.1 [*]C(=O)OCC C04202 [2,0,0,0,0,0|1,0,0]=3 95 B5R0.1 [*]CCC(=O)O C00347 [2,0,0,0,0,0|2,0,0]=4 96 B5R0.1 [*]CCC(=O)O C00638 [2,0,0,0,0,0|2,0,0]=4 97 B5R0.1 [*]COC([*])=O C02434 [2,0,0,0,0,0|2,0,0]=4 98 B5R0.2 CCCCCC C11271 [2,0,0,0,0,0|0,0,1]=3 99 B5R0.2 CCCCCO C16834 [2,0,0,0,0,0|0,0,2]=4 100 B5R0.2 CCOCCO C14687 [2,0,0,0,0,0|1,0,1]=4 101 B5R0.2 CSCCCN C03354 [2,0,0,0,0,0|1,1,0]=4 102 B5R0.2 NCCCC=O C00555 [2,0,0,0,0,0|1,0,0]=3 103 B5R0.2 NCCCC=O C02903 [2,0,0,0,0,0|1,0,0]=3 104 B5R0.2 O=CCCC=O C16835 [2,0,0,0,0,0|1,0,1]=4 105 B7R0.2 CCC(=O)CC(=O)O C02233 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.2 NCC(O)CC(=O)O C03678 [1,1,0,0,0,0|2,0,0]=4 107 B7R0.2 [*]CC([*])OC(C)=O C12282 [1,1,0,0,0,0|1,0,0]=3 108 B7R0.3 [*]SC(=O)CCCN C18007 [1,1,0,0,0,0|2,0,0]=4 109 B7R0.5 CCCC(=O)C(=O)O C06255 [1,1,0,0,0,0|1,0,1]=4 110 B7R0.5 CCC[C@@H](N)C(=O)O C01799 [1,1,0,0,0,0|1,0,0]=3 111 B7R0.5 CCC[C@H](N)C(=O)O C01826 [1,1,0,0,0,0|1,0,0]=3 112 B7R0.5 CNC[C@H](N)C(=O)O C08291 [1,1,0,0,0,0|2,0,0]=4 113 B7R0.5 C[Se]C[C@H](N)C(=O)O C05689 [1,1,0,0,0,0|2,0,0]=4 114 B7R0.5 NC(CCS)C(=O)O C05330 [1,1,0,0,0,0|2,0,0]=4 115 B7R0.5 NCC[C@H](N)C(=O)O C03283 [1,1,0,0,0,0|2,0,0]=4 116 B7R0.5 N[C@@H](CCO)C(=O)O C00263 [1,1,0,0,0,0|2,0,0]=4 117 B7R0.5 N[C@@H](CCS)C(=O)O C00155 [1,1,0,0,0,0|2,0,0]=4 118 B7R0.5 [SeH]CC[C@H](N)C(=O)O C05698 [1,1,0,0,0,0|2,0,0]=4 119 B7R0.6 CC(C)CCC(=O)O C21399 [1,1,0,0,0,0|1,0,0]=3 120 B7R0.6 C[S+](C)CCC(=O)[O-] C04022 [1,1,0,0,0,0|2,0,0]=4 121 B7R0.1 CCCCCCC=O C14390 [1,1,0,0,0,0|1,0,0]=3 122 B7R0.1 CCCCCCCC C01387 [1,1,0,0,0,0|1,0,1]=4 123 B7R0.1 CCCCOCCO C19355 [1,1,0,0,0,0|0,0,1]=3 124 B9R0.4 CCCC\C(Br)=C\C(=O)O C13793 [0,2,0,0,0,0|2,0,0]=4 125 B9R0.4 NCCC[C@H](N)CC(=O)O C01142 [0,2,0,0,0,0|2,0,0]=4 126 B9R0.14 [*]OC[C@H](CO)OC(C)=O C03820 [0,2,0,0,0,0|2,0,0]=4 127 B9R0.34 [*]SC(=O)C[C@H](O)CCC C05747 [0,2,0,0,0,0|2,0,0]=4 128 B9R0.53 C[C@H](N)C[C@H](N)CC(=O)O C01186 [0,2,0,0,0,0|2,0,0]=4 129 B9R0.46 [*]CCCCCC(=O)N[*] C19492 [0,2,0,0,0,0|2,0,0]=4 130 B9R0.47 CCSCC[C@H](N)C(=O)O C11227 [0,2,0,0,0,0|2,0,0]=4 131 B9R0.47 CSCCCC(=O)C(=O)O C17211 [0,2,0,0,0,0|2,0,0]=4 132 B9R0.47 CSCCC[C@H](N)C(=O)O C17213 [0,2,0,0,0,0|2,0,0]=4 133 B9R0.47 CSCCC[C@H](N)C(=O)O C21534 [0,2,0,0,0,0|2,0,0]=4 134 B9R0.47 NCCCCC(=O)C(=O)O C03239 [0,2,0,0,0,0|2,0,0]=4 135 B9R0.47 NCCCCC(N)C(=O)O C16440 [0,2,0,0,0,0|2,0,0]=4 136 B9R0.47 NCCCC[C@@H](N)C(=O)O C00739 [0,2,0,0,0,0|2,0,0]=4 137 B9R0.47 NCCCC[C@H](N)C(=O)O C00047 [0,2,0,0,0,0|2,0,0]=4 138 B9R0.47 NCCCC[C@H](N)C(N)=O C01930 [0,2,0,0,0,0|2,0,0]=4 139 B9R0.2 CCCCCCCC(=O)O C06423 [0,2,0,0,0,0|2,0,0]=4 140 B9R0.2 CC\C=C/CCOC(C)=O C19757 [0,2,0,0,0,0|0,0,0]=2 141 B9R0.2 O=C(O)CCCCCCS C16593 [0,2,0,0,0,0|2,0,0]=4 142 B9R0.2 O=CCCCCCC(=O)O C16590 [0,2,0,0,0,0|2,0,0]=4 143 B9R0.55 CC(=O)NCCCC(=O)O C02946 [0,2,0,0,0,0|1,0,1]=4 144 B9R0.7 CC(=O)OC[C@H](N)C(=O)O C00979 [0,2,0,0,0,0|1,0,1]=4 145 B9R0.7 C[C@H](N)CC[C@@H](N)C(=O)O C05161 [0,2,0,0,0,0|2,0,0]=4 146 B9R0.42 CCC(O)CC(=O)C(=O)O C06762 [0,2,0,0,0,0|2,0,0]=4 147 B9R0.56 CC(=O)OCC[N+](C)(C)C C01996 [0,2,0,0,0,0|1,0,0]=3 148 B9R0.56 CC(=O)OCC[N+](C)(C)C C08201 [0,2,0,0,0,0|1,0,0]=3 149 B9R0.56 [*]C(=O)OCC[N+](C)(C)C C01777 [0,2,0,0,0,0|2,0,0]=4 150 B7R1.3 NC1CCCCC1 C00571 [1,0,0,1,0,0|1,0,1]=4 151 B7R1.3 O=C1C=CCCC1 C02395 [1,0,0,1,0,0|0,0,2]=4 152 B7R1.3 O=C1CCCCC1 C00414 [1,0,0,1,0,0|0,0,0]=2 153 B7R1.3 O=C1CCCCO1 C02240 [1,0,0,1,0,0|0,0,0]=2 154 B7R1.3 OC1CCCCC1 C00854 [1,0,0,1,0,0|0,0,2]=4 155 B7R1.14 O=S1(=O)CCCO1 C19296 [1,0,0,1,0,0|2,0,0]=4 156 B7R1.18 O=C(O)[C@@H]1CCN1 C08267 [1,0,0,1,0,0|2,0,0]=4 157 B7R1.1 O=NN1CCCC1 C19285 [1,0,0,1,0,0|2,0,0]=4 158 B7R1.4 C=C1CCOC1=O C20578 [1,0,0,1,0,0|0,0,2]=4 159 B7R1.4 CN1CCCC1=O C11118 [1,0,0,1,0,0|2,0,0]=4 160 B7R1.4 NC1CCOC1=O C02926 [1,0,0,1,0,0|1,0,0]=3 161 B7R1.4 N[C@H]1CCOC1=O C19777 [1,0,0,1,0,0|1,0,0]=3 162 B9R1.13 O=C(O)CC1CCCS1 C11072 [0,1,0,1,0,0|2,0,0]=4 163 B9R1.48 O=C1CCCCC(O)O1 C03241 [0,1,0,1,0,0|0,0,0]=2 164 B9R1.5 CC1CCCCOC1=O C10976 [0,1,0,1,0,0|0,0,0]=2 165 B9R1.5 N[C@@H]1CCCCNC1=O C05328 [0,1,0,1,0,0|1,0,0]=3 166 B9R1.5 N[C@H]1CCCCNC1=O C02837 [0,1,0,1,0,0|1,0,0]=3 167 B9R1.5 O=C1OCCCCC1O C12314 [0,1,0,1,0,0|0,0,0]=2 168 B9R1.6 NC(=O)[C@@H]1CCCCN1 C19809 [0,1,0,1,0,0|2,0,0]=4 169 B9R1.6 O=C(O)C1=CCCCC1 C12101 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.6 O=C(O)C1=NCCCC1 C04092 [0,1,0,1,0,0|2,0,0]=4 171 B9R1.6 O=C(O)C1CCCCC1 C09822 [0,1,0,1,0,0|2,0,0]=4 172 B9R1.6 O=C(O)[C@@H]1CCCCN1 C00408 [0,1,0,1,0,0|2,0,0]=4 173 B9R1.35 N[C@@H]1CC[C@@H](C(=O)O)C1 C13696 [0,1,0,1,0,0|2,0,0]=4 174 B9R1.163 NC1(C(=O)O)CCCC1 C03969 [0,1,0,1,0,0|2,0,0]=4 175 B9R1.125 CCC1(C)COC(=O)C1 C13717 [0,1,0,1,0,0|0,0,0]=2