0 B7R0.7 CCCC(C)CCC D91347 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.7 CCOC(=O)CC#N C90336 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.7 CCOS(=O)OCC D95289 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.7 CCO[Si](C)OCC D90057 [0,0,0,0,0,0|3,1,0]=4 4 B7R0.7 CCSC(=O)SCC T71137 [0,0,0,0,0,0|2,1,0]=3 5 B7R0.7 O=C(CCO)CCO 20750 [0,0,0,0,0,0|2,1,0]=3 6 B6R0.1 C#CCC(=O)OC D81977 [1,0,0,0,0,0|1,0,1]=3 7 B6R0.1 CCC[C@@H](C)CC D91320 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.1 CCC[C@@H](O)CC F16582 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.1 CCNC(=O)CC D90484 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.1 CCNC(=O)CCl 71051 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.1 CCNC(=O)CN C15442 [1,0,0,0,0,0|2,0,0]=3 12 B6R0.1 CCNC(=O)NC 81497 [1,0,0,0,0,0|2,0,0]=3 13 B6R0.1 CCOC(=O)C=O D78103 [1,0,0,0,0,0|0,1,1]=3 14 B6R0.1 CCOC(=O)CBr D88162 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.1 CCOC(=O)CF A10822 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.1 CCOC(=O)NO 74124 [1,0,0,0,0,0|1,1,0]=3 17 B6R0.1 CCO[C@@H](Cl)CCl D89636 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.1 CCSC(=O)CC D90578 [1,0,0,0,0,0|0,1,0]=2 19 B6R0.1 CC[C@H](C)CCO D91364 [1,0,0,0,0,0|1,1,1]=4 20 B6R0.1 CC[C@H](C)CCO T72450 [1,0,0,0,0,0|1,1,1]=4 21 B6R0.1 CC[S@](=O)CCCl D80955 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.1 CNC(=O)CCN AT18765 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.1 COC(=O)CC=O D87670 [1,0,0,0,0,0|0,1,1]=3 24 B6R0.1 COC(=O)CCN D87779 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.6 CCC#CCCBr D86950 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.6 CCCCCCN D91063 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.6 CCCCCC[Mg+] D78455 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.6 CCCCOCC D88684 [1,0,0,0,0,0|1,0,1]=3 29 B6R0.6 CCCOCCC D91968 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.6 CCCOCCN D88415 [1,0,0,0,0,0|3,0,0]=4 31 B6R0.6 CCCSCCC D91969 [1,0,0,0,0,0|3,0,0]=4 32 B6R0.6 CCCSCCO D92003 [1,0,0,0,0,0|2,1,0]=4 33 B6R0.6 CCC\C=C/CO D90941 [1,0,0,0,0,0|1,1,1]=4 34 B6R0.6 CC\C=C\CCC D90967 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.6 SCCOCCS AT13657 [1,0,0,0,0,0|3,0,0]=4 36 B8R0.1 C=CCOC(=O)OCC D89384 [0,1,0,0,0,0|1,0,1]=3 37 B8R0.1 CCCCC(=O)CCC T72667 [0,1,0,0,0,0|2,0,0]=3 38 B8R0.1 CCOC(=O)CCCCl D89301 [0,1,0,0,0,0|1,0,0]=2 39 B8R0.1 CCOC(=O)NCCO AT13708 [0,1,0,0,0,0|0,1,0]=2 40 B8R0.1 CCOC(=O)\C=N\NC E72500 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.1 CC\C=C\C(=O)OCC D80177 [0,1,0,0,0,0|1,0,1]=3 42 B8R0.1 C\C=C\C(=O)CCCC T72492 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.3 CCCC(=O)[C@@H](C)CC D91475 [0,1,0,0,0,0|2,0,0]=3 44 B8R0.3 CCOC(=O)N(C)CC D93778 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.3 CCOC(=O)N(C)N=O F16700 [0,1,0,0,0,0|2,1,0]=4 46 B8R0.3 CCOC(=O)[C@@H](N)CS F20749 [0,1,0,0,0,0|0,0,0]=1 47 B8R0.3 CCOC(=O)\C(N)=N\O 72421 [0,1,0,0,0,0|1,1,1]=4 48 B8R0.5 CCCC(=O)NC(C)C D84298 [0,1,0,0,0,0|2,0,0]=3 49 B8R0.5 CCCC(=O)OC(C)C D88682 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.5 CCOC(=O)CC(=N)N 71446 [0,1,0,0,0,0|1,0,1]=3 51 B8R0.5 C\C=C\C(=O)OC(C)C L10146 [0,1,0,0,0,0|1,0,2]=4 52 B8R0.30 CCOS(=O)(=O)CCO 76905 [0,1,0,0,0,0|1,1,0]=3 53 B8R1.4 CC1CCOC(C)O1 D89707 [0,0,0,1,0,0|1,1,1]=4 54 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [0,0,0,1,0,0|2,0,0]=3 55 B8R1.22 O=C1CCCCCC1 D89253 [0,0,0,1,0,0|2,0,0]=3 56 B8R1.22 O=C1CCOCCO1 T70817 [0,0,0,1,0,0|0,1,0]=2 57 B5R0.1 CC(=O)CCN 89829 [2,0,0,0,0,0|1,0,0]=3 58 B5R0.1 CC(C)CCS D91090 [2,0,0,0,0,0|1,0,1]=4 59 B5R0.1 CCC=C(C)C D91353 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 CCOC(C)=S 28959 [2,0,0,0,0,0|0,1,0]=3 61 B5R0.1 CCOC(C)C D90509 [2,0,0,0,0,0|1,0,1]=4 62 B5R0.1 CNOC(C)=O T70513 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.1 NC(=O)CCCl S12033 [2,0,0,0,0,0|2,0,0]=4 64 B5R0.1 NOCC(=O)O AT14480 [2,0,0,0,0,0|2,0,0]=4 65 B5R0.2 C=CCOCC D88369 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.2 CCC#CCC D90867 [2,0,0,0,0,0|1,0,1]=4 67 B5R0.2 CCCCCI D91072 [2,0,0,0,0,0|1,0,1]=4 68 B5R0.2 CCCCOC D91343 [2,0,0,0,0,0|1,0,1]=4 69 B5R0.2 CCCOCC D90426 [2,0,0,0,0,0|0,0,1]=3 70 B5R0.2 CCCSCC H10827 [2,0,0,0,0,0|0,1,1]=4 71 B5R0.2 CCOCCBr D95434 [2,0,0,0,0,0|1,0,0]=3 72 B5R0.2 CCOCC[NH3+] D90462 [2,0,0,0,0,0|1,0,0]=3 73 B5R0.2 CCO\C=C/Br 71052 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.2 CC[Se][Se]CC T71152 [2,0,0,0,0,0|1,1,0]=4 75 B5R0.2 CC\C=C/CC D90855 [2,0,0,0,0,0|1,0,0]=3 76 B5R0.2 CC\C=C/CO 23141 [2,0,0,0,0,0|0,1,1]=4 77 B5R0.2 CC\C=C\CC D82999 [2,0,0,0,0,0|1,0,0]=3 78 B5R0.2 C\C=C/OCC D90589 [2,0,0,0,0,0|0,0,1]=3 79 B5R0.2 C\C=C\CCC D90853 [2,0,0,0,0,0|1,0,1]=4 80 B5R0.2 SCCCCS D88698 [2,0,0,0,0,0|1,0,1]=4 81 B5R0.3 CC[C@H](C)OC D88882 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.3 CC[C@H](S)CS D89045 [2,0,0,0,0,0|0,1,1]=4 83 B5R0.3 COC(=O)CF F11448 [2,0,0,0,0,0|1,0,0]=3 84 B5R0.3 C\C=C(/C)CC D91312 [2,0,0,0,0,0|1,0,1]=4 85 B5R0.3 C\C=C(\C)CC T73073 [2,0,0,0,0,0|1,0,1]=4 86 B7R0.3 C=C(CC)CCCC D90439 [1,1,0,0,0,0|2,0,0]=4 87 B7R0.3 C=CC(=O)OCCCl F20423 [1,1,0,0,0,0|0,0,2]=4 88 B7R0.3 CCC(=O)NCCO D90897 [1,1,0,0,0,0|0,1,0]=3 89 B7R0.3 CCCNC(=O)CCl D95642 [1,1,0,0,0,0|2,0,0]=4 90 B7R0.3 CCCOC(=O)CN 77506 [1,1,0,0,0,0|1,0,0]=3 91 B7R0.3 CCC\C=C(/C)CC D91421 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.3 COC(=O)NCCO AT13704 [1,1,0,0,0,0|0,1,0]=3 93 B7R0.3 C\C=C\CC(=O)OC D92089 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.3 [C-]#[N+]CCC(=O)OC D87661 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.5 CCCC(=O)N(C)C C13351 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.5 CCOC(=O)C(Cl)Cl F16295 [1,1,0,0,0,0|1,0,0]=3 97 B7R0.5 CCOC(=O)[C@H](C)Cl D89296 [1,1,0,0,0,0|0,0,0]=2 98 B7R0.5 CCOC(=O)[C@H](C)F AT11652 [1,1,0,0,0,0|0,0,0]=2 99 B7R0.5 CCOC(=O)[C@H](C)N D87947 [1,1,0,0,0,0|0,0,0]=2 100 B7R0.10 C=C[C@H](O)C(=O)OC T72662 [1,1,0,0,0,0|1,0,1]=4 101 B7R0.10 CCN(C)C(=O)CBr W10395 [1,1,0,0,0,0|2,0,0]=4 102 B7R0.10 CC[C@H](N)C(=O)OC F19412 [1,1,0,0,0,0|1,0,0]=3 103 B7R0.10 CN[C@@H](C)C(=O)OC C10941 [1,1,0,0,0,0|2,0,0]=4 104 B7R0.10 COC(=O)[C@@H](N)CS FD3055 [1,1,0,0,0,0|0,0,0]=2 105 B7R0.1 CCCOCCCN D92070 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.1 CCC\C=C/CCC D91812 [1,1,0,0,0,0|2,0,0]=4 107 B7R0.1 CCC\C=C\CCC D91813 [1,1,0,0,0,0|2,0,0]=4 108 B7R0.1 CC\C=C/CCCC T71802 [1,1,0,0,0,0|2,0,0]=4 109 B7R0.1 CC\C=C/CCCO D90956 [1,1,0,0,0,0|1,1,0]=4 110 B7R0.1 CC\C=C\CCC=O D90892 [1,1,0,0,0,0|1,1,0]=4 111 B7R0.1 CC\C=C\CCCC D91811 [1,1,0,0,0,0|2,0,0]=4 112 B9R0.4 CCCOC(=O)CC(C)=O D88333 [0,2,0,0,0,0|0,1,1]=4 113 B9R0.5 CCCCCC(=O)CCC D91706 [0,2,0,0,0,0|2,0,0]=4 114 B9R0.18 C=CCOC(=O)NCCN H11912 [0,2,0,0,0,0|1,0,1]=4 115 B9R0.18 CCCOS(=O)OCCC D89746 [0,2,0,0,0,0|2,0,0]=4 116 B9R0.18 O=C(OCCCl)OCCCl D89189 [0,2,0,0,0,0|1,0,0]=3 117 B9R0.34 CCCC(=O)O[C@@H](C)CC D89025 [0,2,0,0,0,0|1,0,0]=3 118 B9R0.35 CCOC(=N)C(=O)OCC 12459 [0,2,0,0,0,0|1,0,1]=4 119 B9R0.6 CCOC(=O)C(Br)C(C)Br D90090 [0,2,0,0,0,0|1,0,0]=3 120 B9R0.6 CCOC(=O)[C@@H](N)C(C)=O 25217 [0,2,0,0,0,0|0,1,1]=4 121 B9R0.23 CC(C)OC(=O)C(=O)CBr C11546 [0,2,0,0,0,0|1,0,1]=4 122 B9R0.37 CCOC(=O)C(CC)CC F16749 [0,2,0,0,0,0|1,0,0]=3 123 B9R0.44 CC(C)(C)OC(=O)CCO F53482 [0,2,0,0,0,0|0,1,0]=3 124 B9R0.44 CCOC(=O)CC(C)(C)C 11857 [0,2,0,0,0,0|1,0,0]=3 125 B9R0.44 [C-]#[N+]CC(=O)OC(C)(C)C D86355 [0,2,0,0,0,0|2,0,0]=4 126 B7R1.1 CCC1=CCCC1 T72078 [1,0,0,1,0,0|2,0,0]=4 127 B7R1.1 CCC1=NCCN1 D90467 [1,0,0,1,0,0|2,0,0]=4 128 B7R1.2 CC1=CCC(=O)O1 D88375 [1,0,0,1,0,0|0,0,2]=4 129 B7R1.2 CC1CCC(C)O1 D89954 [1,0,0,1,0,0|1,0,1]=4 130 B7R1.7 CCOC[C@H]1CO1 S11916 [1,0,0,1,0,0|0,1,1]=4 131 B7R1.24 C1=CCCCCC1 D89286 [1,0,0,1,0,0|2,0,0]=4 132 B7R1.24 C1CCCOCC1 D90874 [1,0,0,1,0,0|1,0,1]=4 133 B9R1.22 CCN1C[C@@H](N)CC1=O AT19107 [0,1,0,1,0,0|2,0,0]=4 134 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 81442 [0,1,0,1,0,0|0,1,0]=3 135 B9R1.33 NCCN1CCNC1=O A10417 [0,1,0,1,0,0|2,0,0]=4 136 B9R1.33 O=C1OCCN1CCO W16065 [0,1,0,1,0,0|0,1,0]=3 137 B9R1.49 CN1CCCC(=O)CC1 25775 [0,1,0,1,0,0|2,0,0]=4 138 B9R1.73 CCOC(=O)C1CNC1 D87600 [0,1,0,1,0,0|1,0,0]=3 139 B9R1.100 NCCNC(=O)C1CC1 A50620 [0,1,0,1,0,0|2,0,0]=4 140 B9R1.183 CCOC(=O)C1CC1F D86741 [0,1,0,1,0,0|1,0,0]=3 141 B9R1.34 CC1CC(=O)CC(C)O1 20473 [0,1,0,1,0,0|1,1,0]=4 142 B9R2.39 O=C1C[C@@H]2CC[C@H]1C2 44298 [0,0,0,2,0,0|2,0,0]=4 143 B9R2.87 O=C(C1CC1)C2CC2 D88137 [0,0,0,2,0,0|2,0,0]=4