0 B8R0.28 CC(=O)CCC=C(C)C D77716 [0,0,0,0,0,0|1,0,0]=1 1 B8R0.28 CC(=O)CCCC(=O)O TD8115 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.28 CC(=O)CCCC(C)C D81757 [0,0,0,0,0,0|1,0,2]=3 3 B8R0.28 CC(=O)CCOC(C)=O D84229 [0,0,0,0,0,0|1,0,1]=2 4 B8R0.28 CC(=O)NCCC(=O)O 50398 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.28 CC(=O)OCCN(C)C D88355 [0,0,0,0,0,0|1,0,1]=2 6 B8R0.28 CC(=O)OCOC(C)=O C16112 [0,0,0,0,0,0|2,0,0]=2 7 B8R0.28 CC(=O)SCCC(=O)O N12196 [0,0,0,0,0,0|2,1,1]=4 8 B8R0.28 CC(=O)\C=C\C=C(C)C 74345 [0,0,0,0,0,0|1,0,1]=2 9 B8R0.28 CN(C)CCCC(=O)O F14882 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.4 C=CCCOC(C)=O 74074 [1,0,0,0,0,0|0,0,2]=3 11 B7R0.4 CC(=O)OCCCCl 22019 [1,0,0,0,0,0|1,0,2]=4 12 B7R0.4 CCCCOC(N)=O D89279 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.4 CCCCSC(C)=O 79049 [1,0,0,0,0,0|0,1,2]=4 14 B7R0.4 C\C=C\C=C\C(=O)[O-] D92224 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.4 C\C=C\C=C\C(=O)[O-] D92225 [1,0,0,0,0,0|2,0,1]=4 16 B9R0.1 C=C(C)CCCC(=O)OC C74671 [0,1,0,0,0,0|1,0,2]=4 17 B9R0.1 C=CC(=O)OCCN(C)C D78266 [0,1,0,0,0,0|1,0,2]=4 18 B9R0.1 CC(C)=CCC[C@H](C)C=O D89853 [0,1,0,0,0,0|1,0,1]=3 19 B9R0.1 COC(=O)CCCC(C)=O AC8283 [0,1,0,0,0,0|2,0,1]=4 20 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 50435 [0,1,0,0,0,0|2,0,1]=4 21 B9R0.53 CC(=O)C[C@@H](C)CC(C)C D95694 [0,1,0,0,0,0|1,0,2]=4 22 B9R0.53 CC(=O)OC(C)OC(C)=O D90424 [0,1,0,0,0,0|2,0,0]=3 23 B9R0.53 CC(C)=CC(=O)C=C(C)C F12420 [0,1,0,0,0,0|2,0,1]=4 24 B9R0.56 CC(=O)OCC[N+](C)(C)C D81773 [0,1,0,0,0,0|1,0,1]=3 25 B9R0.56 CC(=O)OCC[N+](C)(C)C D88210 [0,1,0,0,0,0|1,0,1]=3 26 B9R0.56 CC(=O)SCC[N+](C)(C)C C93437 [0,1,0,0,0,0|1,1,1]=4 27 B9R1.35 CC(=O)C1=CC(C)=CS1 D71110 [0,0,0,1,0,0|2,0,1]=4 28 B9R1.35 CC(=O)C1=CC=C(C)O1 28464 [0,0,0,1,0,0|2,0,1]=4 29 B9R1.35 CC(=O)C1=CC=C(C)S1 23304 [0,0,0,1,0,0|2,0,1]=4 30 B9R1.35 CC(=O)C1=NC(C)=CS1 78610 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.35 CC(C)[C@@H]1CNC(=O)C1 P19175 [0,0,0,1,0,0|1,0,2]=4 32 B9R1.35 CC(C)[C@@H]1COC(=O)N1 33734 [0,0,0,1,0,0|1,0,2]=4 33 B9R1.35 CC(C)[C@@H]1COC(=O)N1 TD8068 [0,0,0,1,0,0|1,0,2]=4 34 B9R1.35 CC(C)[C@@H]1COC(=O)N1 W10689 [0,0,0,1,0,0|1,0,2]=4 35 B9R1.49 CN1CCCC(=O)CC1 34283 [0,0,0,1,0,0|2,0,1]=4 36 B9R1.49 CN1CCNC(=O)CC1 64338 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.53 CC(=O)O[C@H]1CC(=O)N1 33120 [0,0,0,1,0,0|2,0,0]=3 38 B9R1.66 CC1(C)CC(=O)CCN1 90148 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.66 CC1(C)CC(=O)CCO1 58123 [0,0,0,1,0,0|2,0,1]=4 40 B9R1.66 CC1(C)CCCC(=O)C1 F14897 [0,0,0,1,0,0|1,0,2]=4 41 B9R1.66 C[C@]1(O)CCOC(=O)C1 C76125 [0,0,0,1,0,0|1,0,2]=4 42 B7R0.6 C=C(C)CCC(=O)O 80208 [0,0,0,0,1,0|1,0,2]=4 43 B7R0.6 C=C(C)COC(C)=O D88456 [0,0,0,0,1,0|0,0,1]=2 44 B7R0.6 CC(=O)CCC(=O)O D70802 [0,0,0,0,1,0|2,0,1]=4 45 B7R0.6 CC(=O)CCC(=O)[O-] H10799 [0,0,0,0,1,0|2,0,1]=4 46 B7R0.6 CC(=O)CCC(C)=O D71099 [0,0,0,0,1,0|1,0,1]=3 47 B7R0.6 CC(=O)CCN(C)C D82201 [0,0,0,0,1,0|1,0,1]=3 48 B7R0.6 CC(=O)CNC(C)=O 83215 [0,0,0,0,1,0|2,0,0]=3 49 B7R0.6 CC(=O)NCC(=O)O AC8343 [0,0,0,0,1,0|3,0,0]=4 50 B7R0.6 CC(=O)NNC(C)=O D87230 [0,0,0,0,1,0|3,0,0]=4 51 B7R0.6 CC(=O)OCC(=O)Cl S12356 [0,0,0,0,1,0|2,0,0]=3 52 B7R0.6 CC(=O)OCC(=O)O D81772 [0,0,0,0,1,0|2,0,0]=3 53 B7R0.6 CC(=O)OCC(F)F F20444 [0,0,0,0,1,0|2,0,1]=4 54 B7R0.6 CC(=O)SCC(=O)O H12044 [0,0,0,0,1,0|2,1,0]=4 55 B7R0.6 CC(=O)\C=C\C(=O)O D82816 [0,0,0,0,1,0|2,0,1]=4 56 B7R0.6 CC(C)CCC(=O)O 28835 [0,0,0,0,1,0|1,0,2]=4 57 B7R0.6 CC(C)COC(=S)[S-] D97186 [0,0,0,0,1,0|1,1,1]=4 58 B7R0.6 CC(C)\C=C\C(=O)O D91297 [0,0,0,0,1,0|1,0,2]=4 59 B7R0.6 CN(C)CCC(=O)O 30383 [0,0,0,0,1,0|2,0,1]=4 60 B7R0.6 CN(C)CCC(=O)O 35949 [0,0,0,0,1,0|2,0,1]=4 61 B7R0.6 C[S+](C)CCC(=O)O 74954 [0,0,0,0,1,0|2,0,1]=4 62 B9R0.55 CC(=O)NCCCN(C)C AC5885 [0,0,0,0,0,1|2,0,1]=4 63 B6R0.4 C#CCOC(C)=O 36884 [2,0,0,0,0,0|0,0,2]=4 64 B6R0.4 C=CCCC(=O)O O12040 [2,0,0,0,0,0|2,0,0]=4 65 B6R0.4 C=CCOC(=O)Cl D87847 [2,0,0,0,0,0|1,0,0]=3 66 B6R0.4 C=CCOC(N)=O D97550 [2,0,0,0,0,0|1,0,0]=3 67 B6R0.4 CC(=O)OCCBr C10198 [2,0,0,0,0,0|1,0,1]=4 68 B6R0.4 CC(=O)OCCCl D88201 [2,0,0,0,0,0|1,0,1]=4 69 B6R0.4 CC(=O)OCCO D88371 [2,0,0,0,0,0|1,0,1]=4 70 B6R0.4 CC(C)=CCCBr F19983 [2,0,0,0,0,0|1,0,1]=4 71 B6R0.4 CCCNC(C)=O D97464 [2,0,0,0,0,0|1,0,1]=4 72 B6R0.4 CCCOC(N)=O F16337 [2,0,0,0,0,0|1,0,1]=4 73 B6R0.4 CCCSC(C)=O D92148 [2,0,0,0,0,0|0,1,1]=4 74 B6R0.4 CCOCC(C)C D93520 [2,0,0,0,0,0|0,0,2]=4 75 B6R0.4 CN(C)\C=C\C=O F17473 [2,0,0,0,0,0|1,0,1]=4 76 B6R0.4 COCCN(C)C A11162 [2,0,0,0,0,0|1,0,1]=4 77 B6R0.4 CO\C=C\C(C)=O D78013 [2,0,0,0,0,0|1,0,1]=4 78 B6R0.4 CO\C=C\C(C)=O F50213 [2,0,0,0,0,0|1,0,1]=4 79 B6R0.4 CSCCC(C)=O D91573 [2,0,0,0,0,0|1,0,1]=4 80 B6R0.4 CSCOC(C)=O D88428 [2,0,0,0,0,0|1,0,0]=3 81 B6R0.4 C\C=C\CC(=O)O D92067 [2,0,0,0,0,0|1,0,0]=3 82 B6R0.6 C\C=C\C=C\C=O D90909 [2,0,0,0,0,0|1,0,1]=4 83 B8R0.5 CCOC(=O)C=C(C)C O11780 [1,1,0,0,0,0|0,0,2]=4 84 B8R0.6 CCCCOC(=O)CN F52077 [1,1,0,0,0,0|0,0,2]=4 85 B8R0.6 CCCCOC(=O)CO D70201 [1,1,0,0,0,0|0,0,2]=4 86 B8R0.6 C\C=C\C=C\C(=O)OC H10763 [1,1,0,0,0,0|1,0,1]=4 87 B8R0.7 CC(=O)OCCCCBr F16811 [1,1,0,0,0,0|0,0,2]=4 88 B8R0.7 CC(=O)OCCCCCl H10679 [1,1,0,0,0,0|0,0,2]=4 89 B8R0.7 CSCCCOC(C)=O D91595 [1,1,0,0,0,0|0,0,2]=4 90 B8R0.9 CC(=O)OCC(=O)CCl D88398 [1,1,0,0,0,0|1,0,1]=4 91 B8R0.9 COC(=O)CCC(C)=O H11992 [1,1,0,0,0,0|2,0,0]=4 92 B8R0.21 CC(C)(S)CCOC=O D70907 [1,1,0,0,0,0|0,0,2]=4 93 B8R0.23 CC(=O)C(=O)CC(C)C D84272 [0,1,0,0,1,0|1,0,1]=4 94 B8R0.23 CC(=O)CC(=O)C(C)C 76315 [0,1,0,0,1,0|0,0,1]=3 95 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 67749 [0,1,0,0,1,0|2,0,0]=4 96 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl T70869 [0,1,0,0,1,0|2,0,0]=4 97 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 50550 [0,1,0,0,1,0|2,0,0]=4 98 B8R0.23 CC(=O)O[C@@H](C)C(=O)O D88540 [0,1,0,0,1,0|2,0,0]=4 99 B8R0.29 CC(=O)OC[Si](C)(C)C D88457 [0,1,0,0,1,0|0,1,0]=3 100 B10R0.98 CC(=O)OCC[C@H](Cl)C(C)=O F10298 [0,1,0,0,0,1|1,0,1]=4 101 B10R0.3 CC(C)=CCC[C@H](C)CC=O D89409 [0,2,0,0,0,0|1,0,1]=4 102 B10R0.3 CC(C)=CCC[C@H](C)CC=O P50009 [0,2,0,0,0,0|1,0,1]=4 103 B10R0.3 CC(C)=CCC\C(C)=C/CO D70365 [0,2,0,0,0,0|1,0,1]=4 104 B10R0.3 CC(C)=CCC\C(C)=C\C#N D90734 [0,2,0,0,0,0|2,0,0]=4 105 B10R0.3 CC(C)=CCC\C(C)=C\C=O 43638 [0,2,0,0,0,0|1,0,0]=3 106 B10R0.3 CC(C)=CCC\C(C)=C\CCl D94748 [0,2,0,0,0,0|2,0,0]=4 107 B8R1.4 CN1CCOC(=O)C1 70849 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.7 NC(=O)C1CC=CC1 O11713 [1,0,0,1,0,0|2,0,0]=4 109 B8R1.7 O=C(O)C1CC=CC1 68357 [1,0,0,1,0,0|2,0,0]=4 110 B8R1.19 CC1(C)CCOC1=O 20702 [1,0,0,1,0,0|0,0,2]=4 111 B8R1.22 O=C1CCCCCO1 D70255 [1,0,0,1,0,0|0,0,2]=4 112 B8R1.3 CC1=NNC(=O)CC1 20181 [0,0,0,1,1,0|2,0,0]=4 113 B8R1.3 CC1CCC(=O)CC1 P20542 [0,0,0,1,1,0|0,0,2]=4 114 B8R1.3 CN1CCC(=O)CC1 67677 [0,0,0,1,1,0|1,0,1]=4 115 B8R1.3 O=C1CCC(=O)CC1 F11265 [0,0,0,1,1,0|1,0,1]=4 116 B8R1.3 O=C1COC(=O)CO1 F20408 [0,0,0,1,1,0|2,0,0]=4 117 B8R1.51 CC1(C)CNC(=O)C1 30628 [0,0,0,1,1,0|1,0,1]=4 118 B10R1.54 CC(=O)O[C@@H]1C=C[C@H](O)C1 62220 [0,0,0,1,0,1|1,0,1]=4 119 B6R0.2 CC(=O)NC(C)=O D97387 [0,0,0,0,2,0|2,0,0]=4 120 B6R0.2 CC(=O)NC(C)C N12028 [0,0,0,0,2,0|1,0,1]=4 121 B6R0.2 CC(=O)O[C@H](C)Br 39292 [0,0,0,0,2,0|1,0,1]=4 122 B6R0.2 CC(=O)SC(C)=O T70772 [0,0,0,0,2,0|1,1,0]=4 123 B6R0.2 CC(=O)[CH-]C(C)=O D78375 [0,0,0,0,2,0|1,0,1]=4 124 B6R0.2 CC(=O)[CH-]C(C)=O D82020 [0,0,0,0,2,0|1,0,1]=4 125 B6R0.2 CC(=O)[CH-]C(C)=O D82093 [0,0,0,0,2,0|1,0,1]=4 126 B6R0.2 CC(=O)[CH-]C(C)=O D82100 [0,0,0,0,2,0|1,0,1]=4 127 B6R0.2 CC(=O)[CH-]C(C)=O D88949 [0,0,0,0,2,0|1,0,1]=4 128 B6R0.2 CC(=O)\C=C(/C)[O-] E70001 [0,0,0,0,2,0|1,0,0]=3 129 B6R0.2 CC(=O)\C=C(\C)N A11050 [0,0,0,0,2,0|1,0,0]=3 130 B6R0.2 CC(=O)\C=C(\C)[O-] AC1284 [0,0,0,0,2,0|1,0,0]=3 131 B6R0.2 CC(=O)\C=C(\C)[O-] D70887 [0,0,0,0,2,0|1,0,0]=3 132 B6R0.2 CC(=O)\C=C(\C)[O-] D80380 [0,0,0,0,2,0|1,0,0]=3 133 B6R0.2 CC(=O)\C=C(\C)[O-] D91066 [0,0,0,0,2,0|1,0,0]=3 134 B6R0.2 CC(=O)\C=C(\C)[O-] D92375 [0,0,0,0,2,0|1,0,0]=3 135 B6R0.2 CC(=O)\C=C(\C)[O-] H10683 [0,0,0,0,2,0|1,0,0]=3 136 B6R0.2 CC(=O)\C=C(\C)[O-] H10696 [0,0,0,0,2,0|1,0,0]=3 137 B6R0.2 CC(=O)\C=C(\C)[O-] H11255 [0,0,0,0,2,0|1,0,0]=3 138 B6R0.2 CC(=O)\C=C(\C)[O-] H11309 [0,0,0,0,2,0|1,0,0]=3 139 B6R0.2 CC(=O)\C=C(\C)[O-] T70257 [0,0,0,0,2,0|1,0,0]=3 140 B6R0.2 CC(C)=CC(=O)O D78089 [0,0,0,0,2,0|1,0,0]=3 141 B6R0.2 CC(C)CC(=O)O D78213 [0,0,0,0,2,0|1,0,1]=4 142 B6R0.2 CC(C)OC(N)=O D81825 [0,0,0,0,2,0|1,0,1]=4 143 B6R0.2 CN(C)CC(=O)Cl A50815 [0,0,0,0,2,0|2,0,0]=4 144 B6R0.2 CN(C)CC(=O)O 28781 [0,0,0,0,2,0|2,0,0]=4 145 B6R0.2 CN(C)CC(=O)O 73674 [0,0,0,0,2,0|2,0,0]=4