0 B6R0.6 CCCCCCN C08306 [0,0,0,0,0,0|1,0,0]=1 1 B6R0.6 CCCCOC=O C21713 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.6 CCC\C=C\C=O C08497 [0,0,0,0,0,0|0,0,4]=4 3 B6R0.6 CC\C=C/CC=O C16310 [0,0,0,0,0,0|0,0,4]=4 4 B6R0.6 CC\C=C/CCO C08492 [0,0,0,0,0,0|0,0,2]=2 5 B6R0.6 CNCCCC=O C10974 [0,0,0,0,0,0|1,0,2]=3 6 B6R0.6 CNCCCCN C02723 [0,0,0,0,0,0|2,0,0]=2 7 B6R0.6 ClCCNCCCl C16552 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.6 ClCCOCCCl C14688 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.6 ClCCSCCCl C19164 [0,0,0,0,0,0|3,0,0]=3 10 B6R0.6 NCCCCC=O C12455 [0,0,0,0,0,0|1,0,2]=3 11 B6R0.6 NCCCCCN C01672 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.6 O=CCCCC=O C12518 [0,0,0,0,0,0|1,0,3]=4 13 B6R0.6 OCCNCCO C06772 [0,0,0,0,0,0|2,0,0]=2 14 B6R0.6 OCCOCCO C14689 [0,0,0,0,0,0|2,0,0]=2 15 B5R0.2 CCCCCC C11271 [1,0,0,0,0,0|0,0,0]=1 16 B5R0.2 CCCCCO C16834 [1,0,0,0,0,0|0,0,0]=1 17 B5R0.2 CCNNCC C19227 [1,0,0,0,0,0|2,0,0]=3 18 B5R0.2 CCOCCO C14687 [1,0,0,0,0,0|1,0,0]=2 19 B5R0.2 CSCCCN C03354 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.2 NCCCC=O C00555 [1,0,0,0,0,0|1,0,2]=4 21 B5R0.2 NCCCC=O C02903 [1,0,0,0,0,0|1,0,2]=4 22 B5R0.2 NCCCCN C00134 [1,0,0,0,0,0|2,0,0]=3 23 B5R0.2 NCCCCN C02896 [1,0,0,0,0,0|2,0,0]=3 24 B5R0.2 OCC#CCO C02497 [1,0,0,0,0,0|1,0,2]=4 25 B7R0.1 CCCCCCC=O C14390 [0,1,0,0,0,0|0,0,1]=2 26 B7R0.1 CCCCCCCC C01387 [0,1,0,0,0,0|1,0,0]=2 27 B7R0.1 CCCCOCCO C19355 [0,1,0,0,0,0|0,0,0]=1 28 B7R0.1 CCCSSCCC C08373 [0,1,0,0,0,0|2,0,0]=3 29 B7R0.1 CSCCC\C=N\O C17241 [0,1,0,0,0,0|1,0,1]=3 30 B7R0.1 CSCCC\C=N\O C21535 [0,1,0,0,0,0|1,0,1]=3 31 B7R0.1 ClCOCCOCCl C19348 [0,1,0,0,0,0|3,0,0]=4 32 B7R0.1 NCCCNCCS C07651 [0,1,0,0,0,0|1,1,0]=3 33 B7R0.4 CC(C)CCOC=O C12293 [0,1,0,0,0,0|1,0,2]=4 34 B7R0.4 CC(C)CCON=O C07457 [0,1,0,0,0,0|2,0,1]=4 35 B7R0.4 CCCCCC(=O)O C01585 [0,1,0,0,0,0|0,0,1]=2 36 B7R0.4 CCCCCC(C)=O C08380 [0,1,0,0,0,0|0,0,2]=3 37 B7R0.4 CCCCOC(C)=O C12304 [0,1,0,0,0,0|1,0,2]=4 38 B7R0.4 CNCCCC(=O)O C15987 [0,1,0,0,0,0|1,0,1]=3 39 B7R0.4 NCCCCC(=O)O C00431 [0,1,0,0,0,0|1,0,1]=3 40 B7R0.4 NCCCCC(N)=O C00990 [0,1,0,0,0,0|1,0,2]=4 41 B7R0.4 O=C(O)CCCCO C02804 [0,1,0,0,0,0|1,0,1]=3 42 B7R0.4 O=CCCCC(=O)O C03273 [0,1,0,0,0,0|1,0,2]=4 43 B7R0.4 [*]CCCCC(=O)[O-] C03129 [0,1,0,0,0,0|1,0,2]=4 44 B7R0.7 CN(CCCl)CCCl C07115 [0,1,0,0,0,0|3,0,0]=4 45 B7R1.1 O=NN1CCCC1 C19285 [0,0,0,1,0,0|2,0,1]=4 46 B7R1.3 NC1CCCCC1 C00571 [0,0,0,1,0,0|1,0,0]=2 47 B7R1.3 O=C1CCCCC1 C00414 [0,0,0,1,0,0|0,0,2]=3 48 B7R1.3 O=C1CCCCO1 C02240 [0,0,0,1,0,0|1,0,1]=3 49 B7R1.3 OC1CCCCC1 C00854 [0,0,0,1,0,0|0,0,0]=1 50 B7R1.4 CN1CCCC1=O C11118 [0,0,0,1,0,0|1,0,2]=4 51 B4R0.2 C#CCCO C06146 [2,0,0,0,0,0|0,0,2]=4 52 B4R0.2 CCCC=O C01412 [2,0,0,0,0,0|0,0,2]=4 53 B4R0.2 CCCCO C06142 [2,0,0,0,0,0|0,0,0]=2 54 B4R0.2 CCOCC C13240 [2,0,0,0,0,0|1,0,0]=3 55 B4R0.2 CCSCC C02272 [2,0,0,0,0,0|1,0,0]=3 56 B4R0.2 NCCCN C00986 [2,0,0,0,0,0|2,0,0]=4 57 B4R0.2 O=CCCO C00969 [2,0,0,0,0,0|1,0,1]=4 58 B4R0.2 OCCCO C02457 [2,0,0,0,0,0|1,0,0]=3 59 B6R0.1 CC[C@H](C)\C=N/O C20312 [1,1,0,0,0,0|1,0,1]=4 60 B6R0.1 CC[C@H](C)\C=N\O C19491 [1,1,0,0,0,0|1,0,1]=4 61 B6R0.1 [*]OC[C@@H](O)CO C02773 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.4 CC(C)CCC=O C02373 [1,1,0,0,0,0|0,0,2]=4 63 B6R0.4 CC(C)C\C=N\O C17255 [1,1,0,0,0,0|1,0,1]=4 64 B6R0.4 CCCCC(=O)O C00803 [1,1,0,0,0,0|0,0,1]=3 65 B6R0.4 CCCCC(N)=O C01842 [1,1,0,0,0,0|0,0,2]=4 66 B6R0.4 CCNCC(=O)O C11735 [1,1,0,0,0,0|1,0,1]=4 67 B6R0.4 CSCCC(=O)O C08276 [1,1,0,0,0,0|1,0,1]=4 68 B6R0.4 NCCCC(=O)O C00334 [1,1,0,0,0,0|1,0,1]=4 69 B6R0.4 O=C(O)CCCO C00989 [1,1,0,0,0,0|1,0,1]=4 70 B6R0.4 O=C(O)CCCO C01991 [1,1,0,0,0,0|1,0,1]=4 71 B6R0.4 O=C(O)CCCS C21736 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.4 CCCCCCCC=O C01545 [0,2,0,0,0,0|0,0,1]=3 73 B8R0.4 CCCCCCCCN C01740 [0,2,0,0,0,0|1,0,0]=3 74 B8R0.4 CCCCCCCCO C00756 [0,2,0,0,0,0|0,0,0]=2 75 B8R0.4 CCCCC\C=C\C=O C21138 [0,2,0,0,0,0|0,0,2]=4 76 B8R0.4 CSCCCC\C=N\O C17245 [0,2,0,0,0,0|0,0,1]=3 77 B8R0.4 NCCCNCCCN C03375 [0,2,0,0,0,0|1,0,0]=3 78 B8R0.6 C=CC(O)CCCCC C14272 [0,2,0,0,0,0|0,0,0]=2 79 B8R0.6 CCCCCC(=O)CC C17145 [0,2,0,0,0,0|1,0,0]=3 80 B8R0.6 CCCCCC(=O)NC C02722 [0,2,0,0,0,0|0,0,2]=4 81 B8R0.6 CCCCCC(O)CC C17144 [0,2,0,0,0,0|0,0,0]=2 82 B8R0.6 CSCCC\C(S)=N\O C17243 [0,2,0,0,0,0|1,0,1]=4 83 B8R0.6 OCCCCC(O)CO C20334 [0,2,0,0,0,0|0,0,0]=2 84 B8R0.6 [*]SC(=O)CCCCC C05749 [0,2,0,0,0,0|0,0,2]=4 85 B8R0.7 CC(=O)NCCCCN C02714 [0,2,0,0,0,0|1,0,1]=4 86 B8R0.7 CCCCCCC(=O)O C17714 [0,2,0,0,0,0|0,0,0]=2 87 B8R0.7 CSCCC\C=[N+](\[O-])O C21538 [0,2,0,0,0,0|1,0,1]=4 88 B8R0.7 N=C(N)NCCCCO C17146 [0,2,0,0,0,0|1,0,1]=4 89 B8R0.7 NCCCCCC(=O)O C02378 [0,2,0,0,0,0|0,0,1]=3 90 B8R0.7 O=C(O)CCCCCO C06103 [0,2,0,0,0,0|0,0,1]=3 91 B8R0.7 O=CCCCCC(=O)O C06102 [0,2,0,0,0,0|0,0,2]=4 92 B8R0.8 CCCCC(=O)C(=O)O C00902 [0,2,0,0,0,0|0,0,2]=4 93 B8R0.8 CCCC[C@H](N)C(=O)O C01933 [0,2,0,0,0,0|0,0,1]=3 94 B8R0.8 CSCCC(N)C(=O)O C01733 [0,2,0,0,0,0|1,0,1]=4 95 B8R0.8 CSCC[C@@H](N)C(=O)O C00855 [0,2,0,0,0,0|1,0,1]=4 96 B8R0.8 CSCC[C@H](N)C(=O)O C00073 [0,2,0,0,0,0|1,0,1]=4 97 B8R0.8 C[Se]CC[C@H](N)C(=O)O C05335 [0,2,0,0,0,0|1,0,1]=4 98 B8R0.8 NCCCC(N)C(=O)O C01602 [0,2,0,0,0,0|1,0,1]=4 99 B8R0.8 NCCC[C@@H](N)C(=O)O C00515 [0,2,0,0,0,0|1,0,1]=4 100 B8R0.8 NCCC[C@@H](N)C(=O)O C11320 [0,2,0,0,0,0|1,0,1]=4 101 B8R0.8 NCCC[C@H](N)C(=O)O C00077 [0,2,0,0,0,0|1,0,1]=4 102 B8R0.9 [*]C(O)OC[C@@H](O)CO C03658 [0,2,0,0,0,0|2,0,0]=4 103 B8R0.11 CCCCC(CC)CO C02498 [0,2,0,0,0,0|0,0,0]=2 104 B8R0.5 CCCC(=O)CC(=O)O C02122 [0,2,0,0,0,0|0,0,2]=4 105 B8R0.5 CCOC(=O)C[C@@H](C)O C03499 [0,2,0,0,0,0|1,0,1]=4 106 B8R0.28 CC(=O)CCCC(=O)O C02129 [0,2,0,0,0,0|0,0,2]=4 107 B8R0.28 CC(C)=CCCC(C)O C07288 [0,2,0,0,0,0|0,0,2]=4 108 B8R0.22 CCCN(CCC)N=O C19279 [0,2,0,0,0,0|2,0,0]=4 109 B8R0.22 O=NN(CCO)CCO C19278 [0,2,0,0,0,0|2,0,0]=4 110 B6R1.1 C1=NCCCC1 C06181 [1,0,0,1,0,0|1,0,1]=4 111 B6R1.1 C1CCCCC1 C11249 [1,0,0,1,0,0|0,0,0]=2 112 B6R1.1 C1CCNCC1 C01746 [1,0,0,1,0,0|1,0,0]=3 113 B6R1.1 C1CNCCN1 C07973 [1,0,0,1,0,0|2,0,0]=4 114 B6R1.1 C1CNCCN1 C12839 [1,0,0,1,0,0|2,0,0]=4 115 B6R1.1 C1COCCN1 C14452 [1,0,0,1,0,0|1,0,0]=3 116 B6R1.1 C1COCCO1 C14440 [1,0,0,1,0,0|1,0,0]=3 117 B6R1.1 C1CSCCS1 C01871 [1,0,0,1,0,0|1,1,0]=4 118 B6R1.2 CC1=NCCC1 C20808 [1,0,0,1,0,0|1,0,1]=4 119 B6R1.2 C[C@@H]1CCCN1 C20809 [1,0,0,1,0,0|1,0,0]=3 120 B6R1.2 C[N+]1=CCCC1 C06178 [1,0,0,1,0,0|1,0,1]=4 121 B6R1.2 O=C1CCCC1 C00557 [1,0,0,1,0,0|0,0,2]=4 122 B6R1.2 O=C1CCCO1 C01770 [1,0,0,1,0,0|1,0,1]=4 123 B6R1.2 OC1CCCC1 C02020 [1,0,0,1,0,0|0,0,0]=2 124 B6R1.3 OCCN1CC1 C19332 [1,0,0,1,0,0|1,0,0]=3 125 B8R1.2 O=NN1CCCCC1 C19284 [0,1,0,1,0,0|1,0,1]=4 126 B8R1.2 [C-]#[N+]C1CCCCC1 C11520 [0,1,0,1,0,0|1,0,0]=3 127 B8R1.5 O=C1CCCCC1O C01147 [0,1,0,1,0,0|0,0,1]=3 128 B8R1.5 O[C@@H]1CCCC[C@H]1O C03739 [0,1,0,1,0,0|0,0,0]=2 129 B8R1.5 O[C@@H]1CSSC[C@@H]1O C06484 [0,1,0,1,0,0|2,0,0]=4 130 B8R1.5 O[C@H]1CCCC[C@H]1O C12313 [0,1,0,1,0,0|0,0,0]=2 131 B8R1.5 O[C@H]1CSSC[C@@H]1O C01119 [0,1,0,1,0,0|2,0,0]=4 132 B8R1.22 O=C1CCCCCN1 C06593 [0,1,0,1,0,0|0,0,2]=4 133 B8R1.22 O=C1CCCCCO1 C01880 [0,1,0,1,0,0|0,0,1]=3 134 B8R1.50 OC1OC[C@@H](O)[C@@H]1O C06463 [0,1,0,1,0,0|2,0,0]=4 135 B8R1.50 OC1OC[C@@H](O)[C@H]1O C01796 [0,1,0,1,0,0|2,0,0]=4 136 B8R1.4 O=C1CCCC(O)C1 C03228 [0,1,0,1,0,0|0,0,1]=3 137 B8R1.7 O=C(O)C1CCCN1 C16435 [0,1,0,1,0,0|1,0,1]=4 138 B8R1.7 O=C(O)C1CCCS1 C11074 [0,1,0,1,0,0|1,0,1]=4 139 B8R1.7 O=C(O)[C@@H]1CCCN1 C00148 [0,1,0,1,0,0|1,0,1]=4 140 B8R1.7 O=C(O)[C@H]1CCCN1 C00763 [0,1,0,1,0,0|1,0,1]=4 141 B8R1.72 C[N+]1(C)CCCCC1 C18475 [0,1,0,1,0,0|2,0,0]=4