0 B7R0.3 [*]SC(=O)CCCN C18007 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.1 C=CC(=O)OCC C19238 [1,0,0,0,0,0|0,0,2]=3 2 B6R0.1 COCC(=O)OC C14601 [1,0,0,0,0,0|2,0,0]=3 3 B6R0.1 [*]CCC(=O)S[*] C00173 [1,0,0,0,0,0|3,0,0]=4 4 B6R0.1 [*]CCC(=O)S[*] C20683 [1,0,0,0,0,0|3,0,0]=4 5 B6R0.1 [*]OCC(=O)CO C02446 [1,0,0,0,0,0|3,0,0]=4 6 B6R0.1 [*]SC(=O)CCC C05745 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.4 CC(=O)SCCN C03537 [1,0,0,0,0,0|1,1,0]=3 8 B6R0.4 CCCCC(=O)O C00803 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.4 CCCCC(N)=O C01842 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.4 CCCOC(N)=O C19514 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.4 CCNCC(=O)O C11735 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.4 CSCCC(=O)O C08276 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.4 NCCCC(=O)O C00334 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.4 O=C(O)CCCO C00989 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.4 O=C(O)CCCO C01991 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.4 O=C(O)CCCS C21736 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.4 [*]C(=O)NCCO C04080 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.4 [*]CCNC(C)=O C15535 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.6 CCCCCCN C08306 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.6 CCC\C=C\C=O C08497 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.6 CC\C=C/CC=O C16310 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.6 CC\C=C/CCO C08492 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.6 ClCCOCCCl C14688 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.6 OCCOCCO C14689 [1,0,0,0,0,0|2,0,1]=4 25 B8R0.6 C=CC(=O)OCCCC C10921 [0,1,0,0,0,0|0,0,2]=3 26 B8R0.6 CCCCCC(=O)CC C17145 [0,1,0,0,0,0|1,0,0]=2 27 B8R0.6 CCCCCC(=O)NC C02722 [0,1,0,0,0,0|2,0,0]=3 28 B8R0.6 CCCCCC(O)CC C17144 [0,1,0,0,0,0|1,0,2]=4 29 B8R0.6 [*]SC(=O)CCCCC C05749 [0,1,0,0,0,0|3,0,0]=4 30 B8R0.6 [*]SC(=O)\C=C\CCC C05748 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.8 C=C(C)C(=O)OCCO C14530 [0,1,0,0,0,0|1,0,1]=3 32 B8R0.8 CCCCC(=O)C(=O)O C00902 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.11 CCCCC(CC)CO C02498 [0,1,0,0,0,0|1,0,2]=4 34 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,0,0,1,0,0|2,0,1]=4 35 B8R1.5 O=C1CCCCC1=O C06105 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.5 O=C1CCCCC1O C01147 [0,0,0,1,0,0|2,0,0]=3 37 B8R1.22 O=C1CCCCCN1 C06593 [0,0,0,1,0,0|1,0,0]=2 38 B8R1.22 O=C1CCCCCO1 C01880 [0,0,0,1,0,0|0,0,0]=1 39 B8R1.50 C=C1C(=O)OC[C@H]1O C21187 [0,0,0,1,0,0|1,0,2]=4 40 B5R0.1 C=COC(C)=O C19309 [2,0,0,0,0,0|0,0,2]=4 41 B5R0.1 C=COC(C)=O C19546 [2,0,0,0,0,0|0,0,2]=4 42 B5R0.1 CC(=O)NCN C02297 [2,0,0,0,0,0|2,0,0]=4 43 B5R0.1 CCCC(=O)O C00246 [2,0,0,0,0,0|1,0,0]=3 44 B5R0.1 CCCC(C)=O C01949 [2,0,0,0,0,0|0,0,0]=2 45 B5R0.1 CCNC(C)=O C21404 [2,0,0,0,0,0|1,0,0]=3 46 B5R0.1 CCOC(C)=O C00849 [2,0,0,0,0,0|0,0,0]=2 47 B5R0.1 CCOC(N)=O C01537 [2,0,0,0,0,0|1,0,0]=3 48 B5R0.1 CNCC(=O)O C00213 [2,0,0,0,0,0|2,0,0]=4 49 B5R0.1 CSCC(=O)O C03173 [2,0,0,0,0,0|2,0,0]=4 50 B5R0.1 NCCC(=O)O C00099 [2,0,0,0,0,0|2,0,0]=4 51 B5R0.1 NCCC(N)=O C19779 [2,0,0,0,0,0|2,0,0]=4 52 B5R0.1 O=C(O)CCO C01013 [2,0,0,0,0,0|2,0,0]=4 53 B5R0.1 P(=O)(O)OCC C18401 [2,0,0,0,0,0|2,0,0]=4 54 B5R0.1 [*]C(=O)OCC C04202 [2,0,0,0,0,0|1,0,0]=3 55 B5R0.1 [*]CCC(=O)O C00347 [2,0,0,0,0,0|2,0,0]=4 56 B5R0.1 [*]CCC(=O)O C00638 [2,0,0,0,0,0|2,0,0]=4 57 B5R0.1 [*]COC([*])=O C02434 [2,0,0,0,0,0|2,0,0]=4 58 B5R0.2 CCCCCC C11271 [2,0,0,0,0,0|0,0,1]=3 59 B5R0.2 CCCCCO C16834 [2,0,0,0,0,0|1,0,1]=4 60 B5R0.2 CCNNCC C19227 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.2 CCOCCO C14687 [2,0,0,0,0,0|1,0,0]=3 62 B5R0.2 NCCCC=O C00555 [2,0,0,0,0,0|2,0,0]=4 63 B5R0.2 NCCCC=O C02903 [2,0,0,0,0,0|2,0,0]=4 64 B5R0.3 C=CC(=O)OC C19443 [2,0,0,0,0,0|0,0,2]=4 65 B5R0.3 CNC(=O)NC C16364 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.3 O=C(CO)CO C00184 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.3 P(=O)(OC)OC C19406 [2,0,0,0,0,0|2,0,0]=4 68 B7R0.2 CCC(=O)CC(=O)O C02233 [1,1,0,0,0,0|1,0,1]=4 69 B7R0.2 [*]SC(=O)C[C@@H](C)O C04618 [1,1,0,0,0,0|2,0,0]=4 70 B7R0.5 CCCC(=O)C(=O)O C06255 [1,1,0,0,0,0|1,0,1]=4 71 B7R0.7 CCNC(=S)NCC C19400 [1,1,0,0,0,0|1,1,0]=4 72 B7R0.10 CCC(=O)C(O)CC C02948 [1,1,0,0,0,0|0,0,0]=2 73 B7R0.10 CSC(=O)[C@H](O)CO C03804 [1,1,0,0,0,0|2,0,0]=4 74 B7R0.10 O=C(CO)[C@@H](O)CO C02045 [1,1,0,0,0,0|2,0,0]=4 75 B7R0.10 O=C(CO)[C@H](O)CO C02022 [1,1,0,0,0,0|2,0,0]=4 76 B7R0.10 [*]SC(=O)[C@@H](C)CC C21129 [1,1,0,0,0,0|2,0,0]=4 77 B7R0.4 CC(=O)NCCC=O C18170 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.4 CCCCCC(=O)O C01585 [1,1,0,0,0,0|2,0,0]=4 79 B7R0.4 CCCCCC(C)=O C08380 [1,1,0,0,0,0|1,0,0]=3 80 B7R0.4 CCCCOC(C)=O C12304 [1,1,0,0,0,0|0,0,0]=2 81 B7R0.4 CNCCCC(=O)O C15987 [1,1,0,0,0,0|2,0,0]=4 82 B7R0.4 NCCCCC(=O)O C00431 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.4 NCCCCC(N)=O C00990 [1,1,0,0,0,0|2,0,0]=4 84 B7R0.4 O=C(O)CCCCO C02804 [1,1,0,0,0,0|2,0,0]=4 85 B7R0.4 [*]CCCCC(=O)[O-] C03129 [1,1,0,0,0,0|2,0,0]=4 86 B7R0.6 CC(C)CCC(=O)O C21399 [1,1,0,0,0,0|2,0,0]=4 87 B7R0.1 CCCCCCCC C01387 [1,1,0,0,0,0|1,0,1]=4 88 B7R0.1 CCCCOCCO C19355 [1,1,0,0,0,0|1,0,1]=4 89 B7R0.1 CCCSSCCC C08373 [1,1,0,0,0,0|0,1,1]=4 90 B9R0.4 C=CCOC(=O)CC(C)C C19318 [0,2,0,0,0,0|0,0,2]=4 91 B7R1.2 O=C1CCC(=O)O1 C19524 [1,0,0,1,0,0|1,0,1]=4 92 B7R1.3 NC1CCCCC1 C00571 [1,0,0,1,0,0|1,0,1]=4 93 B7R1.3 O=C1C=CCCC1 C02395 [1,0,0,1,0,0|0,0,2]=4 94 B7R1.3 O=C1CCCCC1 C00414 [1,0,0,1,0,0|0,0,0]=2 95 B7R1.3 O=C1CCCCO1 C02240 [1,0,0,1,0,0|0,0,0]=2 96 B7R1.3 OC1CCCCC1 C00854 [1,0,0,1,0,0|0,0,2]=4 97 B7R1.4 C=C1CCOC1=O C20578 [1,0,0,1,0,0|0,0,2]=4 98 B7R1.4 CN1CCCC1=O C11118 [1,0,0,1,0,0|1,0,0]=3 99 B7R1.4 NC1CCOC1=O C02926 [1,0,0,1,0,0|1,0,0]=3 100 B7R1.4 N[C@H]1CCOC1=O C19777 [1,0,0,1,0,0|1,0,0]=3 101 B7R1.15 [*][C@@H]1OC(=O)[C@@H]1[*] C21657 [1,0,0,1,0,0|2,0,0]=4 102 B7R1.14 O=S1(=O)CCCO1 C19296 [1,0,0,1,0,0|2,0,0]=4 103 B9R1.8 CCCC1=NCCCC1 C10138 [0,1,0,1,0,0|2,0,0]=4 104 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 C02674 [0,1,0,1,0,0|1,0,0]=3 105 B9R1.48 O=C1CCCCC(O)O1 C03241 [0,1,0,1,0,0|0,0,0]=2 106 B9R1.5 CC1CCCCOC1=O C10976 [0,1,0,1,0,0|0,0,0]=2 107 B9R1.5 N[C@@H]1CCCCNC1=O C05328 [0,1,0,1,0,0|1,0,0]=3 108 B9R1.5 N[C@H]1CCCCNC1=O C02837 [0,1,0,1,0,0|1,0,0]=3 109 B9R1.5 O=C1OCCCCC1O C12314 [0,1,0,1,0,0|0,0,0]=2 110 B9R1.125 CCC1(C)COC(=O)C1 C13717 [0,1,0,1,0,0|2,0,0]=4 111 B9R1.138 CC1(C)COC(=O)C1=O C01125 [0,1,0,1,0,0|1,0,1]=4 112 B9R1.138 CC1(C)COC(=O)[C@@H]1O C01012 [0,1,0,1,0,0|1,0,0]=3