0 B8R0.8 CCCCC(=O)C(C)=O D90861 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.8 NCCC[C@H](N)C(=O)O A11694 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.3 CCCC[C@@H](Br)CC D88770 [1,0,0,0,0,0|2,0,1]=4 3 B7R0.3 CCCC[C@@H](C)CC D91318 [1,0,0,0,0,0|1,0,1]=3 4 B7R0.3 CCCN[C@@H](C)CC D88748 [1,0,0,0,0,0|2,0,1]=4 5 B7R0.3 CCO\C=C(/C)C=O F11738 [1,0,0,0,0,0|1,0,2]=4 6 B7R0.3 CC[C@H](C)CCCO T71938 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.3 CSCC[C@H](N)CO A10464 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.3 CSCC[C@H](N)CO F11073 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.4 C=C(C)CCCCC D91350 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.4 C=CCSCC(=O)O W18604 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.4 CC(=O)NCCCO W12709 [1,0,0,0,0,0|3,0,0]=4 12 B7R0.4 CCCC#CC(=O)O D90924 [1,0,0,0,0,0|0,0,2]=3 13 B7R0.4 CCCCCC(C)C D91346 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.4 CCCCC[C@H](C)Cl D89310 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.4 CCCCC[C@H](C)N E70476 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.4 CCCCC[C@H](C)O D97162 [1,0,0,0,0,0|1,0,1]=3 17 B7R0.4 CCOCCC(=O)O F11739 [1,0,0,0,0,0|1,0,0]=2 18 B7R0.4 CCOCCC(C)=O D90475 [1,0,0,0,0,0|2,0,0]=3 19 B7R0.4 COCCOC(=O)Cl D89328 [1,0,0,0,0,0|3,0,0]=4 20 B7R0.4 NCCCCC(=O)O T70410 [1,0,0,0,0,0|1,0,0]=2 21 B7R0.4 O=C(O)CCCCO C72352 [1,0,0,0,0,0|1,0,0]=2 22 B7R0.5 CCCC(=O)C(=O)O T71973 [1,0,0,0,0,0|1,0,1]=3 23 B7R0.5 CCC[C@H](C)C(C)=O T72174 [1,0,0,0,0,0|1,0,0]=2 24 B7R0.5 CCC[C@H](C)C(C)C T71099 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.5 CCC[C@H](N)C(=O)O 69024 [1,0,0,0,0,0|1,0,0]=2 26 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [1,0,0,0,0,0|1,0,0]=2 27 B7R0.5 C[C@@H](CCCl)C(=O)Cl AC1921 [1,0,0,0,0,0|2,0,0]=3 28 B7R0.5 N#CC[C@H](N)C(=O)O FD21131 [1,0,0,0,0,0|2,0,1]=4 29 B7R0.5 NCC[C@H](N)C(=O)O W10603 [1,0,0,0,0,0|2,0,0]=3 30 B7R0.5 N[C@@H](CCS)C(=O)O D90809 [1,0,0,0,0,0|2,0,0]=3 31 B7R0.5 O=C(Cl)[C@@H](Br)CCBr D87595 [1,0,0,0,0,0|3,0,0]=4 32 B9R0.7 CC(=O)SC[C@H](C)C(=O)O D88420 [0,1,0,0,0,0|1,0,1]=3 33 B9R0.7 CS(=O)CCC(N)C(=O)O D91281 [0,1,0,0,0,0|2,0,0]=3 34 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O D91481 [0,1,0,0,0,0|1,0,1]=3 35 B9R0.7 [15NH2][C@@H](CCC(=O)O)C(=O)O 41414 [0,1,0,0,0,0|2,0,1]=4 36 B9R0.8 C=CCO[C@@H](C)C(=O)OC AC9795 [0,1,0,0,0,0|1,0,2]=4 37 B9R0.8 COC(=O)[C@@H](N)CCSC F10668 [0,1,0,0,0,0|2,0,0]=3 38 B9R0.13 CCCC[C@H](CC)C(=O)Cl F20326 [0,1,0,0,0,0|1,0,0]=2 39 B9R0.42 C[C@H](NC(=O)CN)C(=O)O FD21063 [0,1,0,0,0,0|2,0,1]=4 40 B9R0.47 CCCCOC(=O)C(N)=O D91833 [0,1,0,0,0,0|2,0,1]=4 41 B9R0.47 NCCCC[C@H](N)C(=O)O D91253 [0,1,0,0,0,0|1,0,0]=2 42 B9R0.51 CCCCC(F)(F)C(=O)O AT13011 [0,1,0,0,0,0|1,0,0]=2 43 B9R1.6 C=C(O)[C@@H]1CNCCN1 P14234 [0,0,0,1,0,0|3,0,0]=4 44 B9R1.6 N=C(N)C1CCNCC1 S11731 [0,0,0,1,0,0|3,0,0]=4 45 B9R1.6 NC(=O)[C@@H]1CNCCN1 D82981 [0,0,0,1,0,0|3,0,0]=4 46 B9R1.6 O=C(O)[C@@H]1CNCCN1 65133 [0,0,0,1,0,0|2,0,0]=3 47 B9R1.6 O=C(O)[C@@H]1CNCCN1 65231 [0,0,0,1,0,0|2,0,0]=3 48 B9R1.6 O=C(O)[C@@H]1CNCCN1 AT10767 [0,0,0,1,0,0|2,0,0]=3 49 B9R1.6 O=C(O)[C@@H]1CNCCO1 77637 [0,0,0,1,0,0|2,0,0]=3 50 B9R1.6 O=C([O-])C1CCCCC1 D91685 [0,0,0,1,0,0|0,0,1]=2 51 B9R1.35 O=C(O)C1=C[C@@H](Br)CC1 97959 [0,0,0,1,0,0|1,0,2]=4 52 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P16423 [0,0,0,1,0,0|2,0,0]=3 53 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P16433 [0,0,0,1,0,0|2,0,0]=3 54 B9R1.35 O=C(O)[C@@H]1C[C@H](Br)CN1 D83167 [0,0,0,1,0,0|2,0,0]=3 55 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C10066 [0,0,0,1,0,0|2,0,0]=3 56 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C10788 [0,0,0,1,0,0|2,0,0]=3 57 B9R1.110 N[C@H](C(=O)O)C1CCC1 F31113 [0,0,0,1,0,0|1,0,0]=2 58 B9R1.163 C[C@@]1(C(=O)O)CCCN1 AT21800 [0,0,0,1,0,0|1,0,0]=2 59 B9R1.163 C[N+]1([S@](=O)O)CCCC1 D92777 [0,0,0,1,0,0|2,0,0]=3 60 B6R0.1 CCC[C@@H](C)CC D91320 [2,0,0,0,0,0|1,0,1]=4 61 B6R0.1 CCC[C@H](N)CO A10465 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.1 CCC[C@H](N)CO A10469 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.1 CC\C=C(/C)C=O D91397 [2,0,0,0,0,0|0,0,2]=4 64 B6R0.1 C[C@H](CO)CCN T71428 [2,0,0,0,0,0|1,0,1]=4 65 B6R0.4 C=C(C)CCCC D91349 [2,0,0,0,0,0|0,0,1]=3 66 B6R0.4 CCCCC(=O)Br D92781 [2,0,0,0,0,0|1,0,0]=3 67 B6R0.4 CCCCC(C)C D91294 [2,0,0,0,0,0|0,0,1]=3 68 B6R0.4 CCCC[C@H](C)Br D88771 [2,0,0,0,0,0|1,0,0]=3 69 B6R0.4 CCCC[C@H](C)Cl D89320 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.4 CCCC[C@H](C)N A12776 [2,0,0,0,0,0|1,0,0]=3 71 B6R0.4 CCCC[C@H](C)O D97165 [2,0,0,0,0,0|0,0,0]=2 72 B6R0.4 CCCC[C@H](C)O D97166 [2,0,0,0,0,0|0,0,0]=2 73 B6R0.4 CCCSC(C)C D92018 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.4 CCNC[C@H](C)O D90604 [2,0,0,0,0,0|1,0,0]=3 75 B6R0.4 CNCCC(C)C D72652 [2,0,0,0,0,0|1,0,1]=4 76 B6R0.4 CSCCC(=O)Cl D91387 [2,0,0,0,0,0|2,0,0]=4 77 B6R0.6 C#CCCCCC 75208 [2,0,0,0,0,0|1,0,1]=4 78 B6R0.6 C=CCCCCC D90784 [2,0,0,0,0,0|1,0,0]=3 79 B6R0.6 C=CCSCCC F13976 [2,0,0,0,0,0|2,0,0]=4 80 B6R0.6 CCCCCC#N D90798 [2,0,0,0,0,0|1,0,1]=4 81 B6R0.6 CCCCCCN D91063 [2,0,0,0,0,0|1,0,1]=4 82 B6R0.6 CCCCCC[Mg+] D78455 [2,0,0,0,0,0|1,0,1]=4 83 B6R0.6 CCCCCNN AC4196 [2,0,0,0,0,0|2,0,0]=4 84 B6R0.6 CCCCCSC D88262 [2,0,0,0,0,0|2,0,0]=4 85 B6R0.6 CCCC\C=C\I AT25371 [2,0,0,0,0,0|1,0,1]=4 86 B6R0.6 CCCSCCO D92003 [2,0,0,0,0,0|1,0,1]=4 87 B6R0.6 C\C=C/CCCC D90859 [2,0,0,0,0,0|1,0,1]=4 88 B6R0.6 C\C=C\CCCC D90785 [2,0,0,0,0,0|1,0,1]=4 89 B6R0.3 C=C(C)[C@@H](C)CC T70795 [2,0,0,0,0,0|2,0,0]=4 90 B6R0.3 CCC(C)C(C)O D91394 [2,0,0,0,0,0|1,0,1]=4 91 B6R0.3 CC[C@H](C)C(C)=O 29434 [2,0,0,0,0,0|1,0,0]=3 92 B6R0.3 CC[C@H](Cl)C(=O)O T70777 [2,0,0,0,0,0|1,0,0]=3 93 B6R0.3 CC[C@H](Cl)C(=O)O T71033 [2,0,0,0,0,0|1,0,0]=3 94 B6R0.3 CC[C@H](N)C(=O)O 25311 [2,0,0,0,0,0|1,0,0]=3 95 B6R0.3 CC[C@H](N)C(N)=O 51886 [2,0,0,0,0,0|2,0,0]=4 96 B6R0.3 CC[C@H](N)C(N)=O I10148 [2,0,0,0,0,0|2,0,0]=4 97 B6R0.3 CC[C@H](O)C(=O)[O-] D90908 [2,0,0,0,0,0|1,0,1]=4 98 B6R0.3 CC[C@H](S)C(C)=O D91570 [2,0,0,0,0,0|2,0,0]=4 99 B6R0.3 CN[C@@H](C)C(=O)O AT16587 [2,0,0,0,0,0|1,0,0]=3 100 B6R0.3 CN[C@@H](C)C(=O)O FD21048 [2,0,0,0,0,0|1,0,0]=3 101 B6R0.3 CS[C@@H](C)C(C)=O D91444 [2,0,0,0,0,0|2,0,0]=4 102 B6R0.3 NC[C@H](N)C(=O)O 36687 [2,0,0,0,0,0|2,0,0]=4 103 B8R0.6 CCCCC[C@@H](C)CC T72102 [1,1,0,0,0,0|1,0,1]=4 104 B8R0.6 CCCCC[C@H](O)CO D90979 [1,1,0,0,0,0|1,0,1]=4 105 B8R0.9 CCC(C)CCC(C)O D91466 [1,1,0,0,0,0|1,0,1]=4 106 B8R0.9 CC[C@H](C)CCC(C)C T70586 [1,1,0,0,0,0|1,0,1]=4 107 B8R0.9 C\C(CCC(C)C)=N/O D91366 [1,1,0,0,0,0|1,0,1]=4 108 B8R0.11 CCCCC(CO)CO 36758 [1,1,0,0,0,0|0,0,1]=3 109 B8R0.11 CCC\C=C(\C=O)CC D90438 [1,1,0,0,0,0|0,0,2]=4 110 B8R0.19 CCC(C)CC(O)CC D91467 [1,1,0,0,0,0|1,0,1]=4 111 B8R0.25 CC(C)(C=O)CCC#N 55119 [1,1,0,0,0,0|1,0,1]=4 112 B8R0.25 CCCCC(C)(C)CC D89811 [1,1,0,0,0,0|1,0,1]=4 113 B8R0.25 CCCC[C@@](C)(O)CC D91413 [1,1,0,0,0,0|1,0,1]=4 114 B8R0.5 C=C(C)C[C@@H](C)CCC D89821 [1,1,0,0,0,0|2,0,0]=4 115 B8R0.7 C=CCOCCC(=O)O D88301 [1,1,0,0,0,0|0,0,2]=4 116 B8R0.7 CC(=O)NCCCCN H12005 [1,1,0,0,0,0|2,0,0]=4 117 B8R0.7 CCCCCO[N+](=O)[O-] D88263 [1,1,0,0,0,0|1,0,1]=4 118 B8R0.7 CCCC\C=C\C(C)=O D91847 [1,1,0,0,0,0|1,0,1]=4 119 B8R0.7 CCC\C=C/CC(=O)O D90865 [1,1,0,0,0,0|0,0,1]=3 120 B8R0.7 NCCCNCC(=O)O D88391 [1,1,0,0,0,0|1,0,0]=3 121 B8R0.28 CC(=O)CCOC(C)C D91116 [1,1,0,0,0,0|2,0,0]=4 122 B8R0.28 CC(C)CCCC(=O)O D91448 [1,1,0,0,0,0|0,0,0]=2 123 B8R0.28 CC(C)CCC[C@H](C)O D91384 [1,1,0,0,0,0|1,0,1]=4 124 B8R0.2 O=C(O)[C@@H](O)[C@H](O)CO 70210 [1,1,0,0,0,0|2,0,0]=4 125 B8R0.12 CCCC(C)(C)C(=O)O D90044 [1,1,0,0,0,0|0,0,0]=2 126 B8R0.14 CCC[C@H](C)C(C)(C)O D89959 [1,1,0,0,0,0|1,0,1]=4 127 B8R0.23 C=C(C)C[C@H](N)C(=O)O A50369 [1,1,0,0,0,0|1,0,1]=4 128 B8R0.23 CC(C)C[C@H](Cl)C(=O)O E72665 [1,1,0,0,0,0|1,0,0]=3 129 B8R0.23 CC(C)C[C@H](Cl)C(=O)O T70718 [1,1,0,0,0,0|1,0,0]=3 130 B8R0.23 CC(C)C[C@H](N)C(N)=O D75125 [1,1,0,0,0,0|2,0,0]=4 131 B8R0.23 CC(C)C[C@H](N)C(N)=O FD21909 [1,1,0,0,0,0|2,0,0]=4 132 B10R0.57 COC(=O)[C@@H](C)CSC(C)=O D88430 [0,2,0,0,0,0|1,0,1]=4 133 B10R0.92 CS(=O)(=O)CC[C@H](N)C(=O)O F10886 [0,2,0,0,0,0|2,0,0]=4 134 B10R0.19 CCOC(=O)[C@@H](N)CCSC F11024 [0,2,0,0,0,0|2,0,0]=4 135 B10R0.46 COC(=O)C[C@H](C)C(=O)OC 65406 [0,2,0,0,0,0|1,0,1]=4 136 B10R0.17 CCCCC(C(=O)O)C(=O)O D86332 [0,2,0,0,0,0|0,0,1]=3 137 B10R0.75 CCCCCC[C@H](Br)C(=O)O D88671 [0,2,0,0,0,0|1,0,0]=3 138 B8R1.2 COC1CCCCC1 D91594 [1,0,0,1,0,0|2,0,0]=4 139 B8R1.2 NOC1CCCCC1 97660 [1,0,0,1,0,0|2,0,0]=4 140 B8R1.2 O=C[C@@H]1CC=CCC1 28448 [1,0,0,1,0,0|0,0,2]=4 141 B8R1.2 O=C[C@@H]1CCCCN1 D87999 [1,0,0,1,0,0|1,0,0]=3 142 B8R1.2 O=C[C@H]1CCCNC1 D87810 [1,0,0,1,0,0|1,0,0]=3 143 B8R1.2 OCC1CCNCC1 P19521 [1,0,0,1,0,0|1,0,1]=4 144 B8R1.2 [C-]#[N+]C1CCCCC1 D89407 [1,0,0,1,0,0|2,0,0]=4 145 B8R1.2 [Mg+]CC1CCCCC1 F16672 [1,0,0,1,0,0|1,0,1]=4 146 B8R1.3 CC1CCC(C)CC1 D89704 [1,0,0,1,0,0|1,0,1]=4 147 B8R1.3 C[C@H]1CC[C@@H](C)CC1 D89914 [1,0,0,1,0,0|1,0,1]=4 148 B8R1.5 CN1CCNCC1=O F11605 [1,0,0,1,0,0|2,0,0]=4 149 B8R1.5 C[C@@H]1CCCC[C@@H]1O D91322 [1,0,0,1,0,0|0,0,1]=3 150 B8R1.5 C[C@H]1CCCC[C@@H]1C D89703 [1,0,0,1,0,0|1,0,1]=4 151 B8R1.5 C[C@H]1CCCC[C@@H]1O T72898 [1,0,0,1,0,0|0,0,1]=3 152 B8R1.5 O=C1CCNC[C@@H]1Br D88110 [1,0,0,1,0,0|2,0,0]=4 153 B8R1.5 O=C1CCOC[C@@H]1Cl F13568 [1,0,0,1,0,0|2,0,0]=4 154 B8R1.5 O[C@H]1CCCC[C@H]1O D73189 [1,0,0,1,0,0|1,0,1]=4 155 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [1,0,0,1,0,0|1,0,0]=3 156 B8R1.7 NC(=O)[C@@H]1CCCN1 F16286 [1,0,0,1,0,0|2,0,0]=4 157 B8R1.7 O=C(Cl)N1CCCC1 H10853 [1,0,0,1,0,0|2,0,0]=4 158 B8R1.7 O=C([O-])[C@@H]1CCCN1 D75182 [1,0,0,1,0,0|1,0,1]=4 159 B8R1.18 C=C1C[C@H](C)OC1=O D91504 [1,0,0,1,0,0|0,0,2]=4 160 B8R1.54 N[C@H](C(=O)O)C1CC1 A50290 [1,0,0,1,0,0|1,0,0]=3 161 B10R1.18 CC(=O)CN1CCCCC1 F30142 [0,0,0,1,0,1|2,0,0]=4 162 B10R1.18 O=C(O)C[C@H]1CNCCO1 C14951 [0,0,0,1,0,1|2,0,0]=4 163 B10R1.61 CC1CCCCC1C(=O)O 71078 [0,0,0,1,0,1|0,0,0]=2 164 B10R1.61 CC1CCCCN1C(=S)S D92000 [0,0,0,1,0,1|0,2,0]=4 165 B10R1.61 CN1CCCC[C@H]1C(=O)O D83109 [0,0,0,1,0,1|1,0,0]=3 166 B10R1.23 C[C@@H](C(=O)O)N1CCCC1 W11845 [0,1,0,1,0,0|0,0,0]=2 167 B10R1.23 C[C@@H](C(=O)O)N1CCCC1 W11846 [0,1,0,1,0,0|0,0,0]=2 168 B10R1.34 O=C1O[C@@H](CO)[C@@H](O)[C@@H]1O H10214 [0,1,0,1,0,0|2,0,0]=4 169 B10R1.34 O=C1O[C@H](CO)[C@H](O)[C@@H]1O C14063 [0,1,0,1,0,0|2,0,0]=4 170 B10R1.13 C=C1CCC(C(=O)O)CC1 D87471 [0,1,0,1,0,0|0,0,1]=3 171 B10R1.13 CC1CCC(C(N)=O)CN1 32784 [0,1,0,1,0,0|1,0,0]=3 172 B10R1.13 NC(=O)[C@H]1CC[C@@H](N)CC1 E71699 [0,1,0,1,0,0|1,0,0]=3 173 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 P11695 [0,1,0,1,0,0|0,0,0]=2 174 B10R1.58 CN1C[C@@H](C(=O)O)CC1=O 28519 [0,1,0,1,0,0|1,0,1]=4 175 B10R1.359 CC1(C)N[C@H](C(=O)O)CS1 D95444 [0,1,0,1,0,0|2,0,0]=4 176 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 C10065 [0,1,0,1,0,0|2,0,0]=4 177 B10R1.14 COC(=O)[C@@H]1C[C@H](O)CN1 11344 [0,1,0,1,0,0|2,0,0]=4 178 B10R1.14 COC(=O)[C@@H]1C[C@H](O)CN1 C14224 [0,1,0,1,0,0|2,0,0]=4 179 B10R1.15 COC(=O)N1CCCCC1 64308 [0,1,0,1,0,0|1,0,0]=3 180 B10R1.15 COC(=O)[C@@H]1CC=CCC1 AT23734 [0,1,0,1,0,0|0,0,2]=4 181 B10R1.15 COC(=O)[C@@H]1CCCCN1 25044 [0,1,0,1,0,0|1,0,0]=3 182 B10R1.15 COC(=O)[C@@H]1CNCCO1 36257 [0,1,0,1,0,0|2,0,0]=4 183 B10R1.15 COC(=O)[C@@H]1CNCCO1 D88036 [0,1,0,1,0,0|2,0,0]=4 184 B10R1.477 CC[C@@]1(C(=O)O)CCCN1 AT21801 [0,1,0,1,0,0|1,0,0]=3 185 B10R1.113 CN1CCC=C(C(=O)O)C1 C15864 [0,1,0,1,0,0|0,0,2]=4 186 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 AT23431 [0,1,0,1,0,0|0,0,0]=2 187 B10R1.363 NC1(C(=O)O)CCCCC1 52196 [0,1,0,1,0,0|0,0,0]=2