0 B8R0.9 CCC(C)CCC(C)O D91466 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.9 CC[C@H](C)CCC(C)C T70586 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.9 C\C(CCC(C)C)=N/O D91366 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.3 C=C(CC)CCCC D90439 [1,0,0,0,0,0|2,0,0]=3 4 B7R0.3 C=CC(=O)OCCCl F20423 [1,0,0,0,0,0|1,0,2]=4 5 B7R0.3 CCC(=O)NCCO D90897 [1,0,0,0,0,0|2,0,0]=3 6 B7R0.3 CCCC[C@@H](Br)CC D88770 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.3 CCCC[C@@H](C)CC D91318 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.3 CCCNC(=O)CCl D95642 [1,0,0,0,0,0|2,0,0]=3 9 B7R0.3 CCCN[C@@H](C)CC D88748 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.3 CCCOC(=O)CN 77506 [1,0,0,0,0,0|1,0,0]=2 11 B7R0.3 CCC\C=C(/C)CC D91421 [1,0,0,0,0,0|2,0,0]=3 12 B7R0.3 COC(=O)NCCO AT13704 [1,0,0,0,0,0|3,0,0]=4 13 B7R0.4 CC(C)CSCCO D91112 [1,0,0,0,0,0|1,1,1]=4 14 B7R0.4 CCC#CC[C@H](C)O D90879 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.4 CCCCCC(C)C D91346 [1,0,0,0,0,0|1,0,1]=3 16 B7R0.4 CCCCC[C@H](C)Cl D89310 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.4 CCCCC[C@H](C)N E70476 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.4 CCCCC[C@H](C)O D97162 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.6 CC(=O)COC(C)=O D88372 [1,0,0,0,0,0|1,0,1]=3 20 B7R0.6 CC(=O)\C=C\C(C)C D91593 [1,0,0,0,0,0|1,0,1]=3 21 B7R0.6 CC(=O)\C=C\N(C)C S11427 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.6 CC(C)=CCC(C)C D89989 [1,0,0,0,0,0|2,0,0]=3 23 B7R0.6 CC(C)CCC(=O)Cl D91586 [1,0,0,0,0,0|2,0,0]=3 24 B7R0.6 CC(C)CCC(C)C D89815 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.6 CC(C)CC[C@H](C)Br 31370 [1,0,0,0,0,0|2,0,1]=4 26 B7R0.6 CC(C)CO[N+](=O)[O-] 35924 [1,0,0,0,0,0|2,0,0]=3 27 B7R0.6 CC(C)OCC(=O)O S10646 [1,0,0,0,0,0|3,0,0]=4 28 B9R0.23 CC(C)OC(=O)C(=O)CBr C11546 [0,1,0,0,0,0|3,0,0]=4 29 B9R0.23 COC(=O)[C@@H](N)CC(C)C FD21914 [0,1,0,0,0,0|2,0,0]=3 30 B9R0.24 C=CC(=O)OC[C@H](Br)CBr D88348 [0,1,0,0,0,0|1,0,2]=4 31 B9R0.48 C\C=C/C(=O)OCC(C)C D89387 [0,1,0,0,0,0|0,0,1]=2 32 B9R1.1 CCC1CCC(C)CC1 T72381 [0,0,0,1,0,0|2,0,1]=4 33 B9R1.10 CC1CCC(C)(C)CC1 T72861 [0,0,0,1,0,0|2,0,1]=4 34 B9R1.49 CN1CCCC(=O)CC1 25775 [0,0,0,1,0,0|2,0,0]=3 35 B9R1.69 C[C@H]1CCC(=O)N(C)C1 D90110 [0,0,0,1,0,0|2,0,0]=3 36 B7R0.2 CC[C@H](C)CC(C)C D89783 [0,0,0,0,1,0|1,0,1]=3 37 B7R0.2 C\C(CC(C)C)=N\O D91365 [0,0,0,0,1,0|3,0,0]=4 38 B9R0.1 C=CC(=O)OCCC(C)C D88346 [0,0,0,0,0,1|0,0,2]=3 39 B6R0.1 CCC[C@@H](C)CC D91320 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.1 CCC[C@@H](O)CC F16582 [2,0,0,0,0,0|0,0,2]=4 41 B6R0.1 CCNC(=O)CC D90484 [2,0,0,0,0,0|1,0,0]=3 42 B6R0.1 CCNC(=O)CCl 71051 [2,0,0,0,0,0|2,0,0]=4 43 B6R0.1 CCNC(=O)CN C15442 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.1 CCNC(=O)NC 81497 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.1 CCOC(=O)C=O D78103 [2,0,0,0,0,0|1,0,1]=4 46 B6R0.1 CCOC(=O)CBr D88162 [2,0,0,0,0,0|1,0,0]=3 47 B6R0.1 CCOC(=O)CF A10822 [2,0,0,0,0,0|1,0,0]=3 48 B6R0.1 CCOC(=O)NO 74124 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.1 CCSC(=O)CC D90578 [2,0,0,0,0,0|0,1,0]=3 50 B6R0.1 CC[S@](=O)CCCl D80955 [2,0,0,0,0,0|2,0,0]=4 51 B6R0.1 CNC(=O)CCN AT18765 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.1 COC(=O)CCN D87779 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.4 C=C(C)CCCC D91349 [2,0,0,0,0,0|2,0,0]=4 54 B6R0.4 C=CCCC(C)C D91308 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.4 CC(=O)NCCCl 57501 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.4 CC(C)OCCN AT12492 [2,0,0,0,0,0|1,0,1]=4 57 B6R0.4 CCC#CC(C)=O D90939 [2,0,0,0,0,0|1,0,1]=4 58 B6R0.4 CCCC=C(C)C T72209 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.4 CCCCC(=O)Br D92781 [2,0,0,0,0,0|2,0,0]=4 60 B6R0.4 CCCCC(C)C D91294 [2,0,0,0,0,0|0,0,1]=3 61 B6R0.4 CCCC[C@H](C)Br D88771 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.4 CCCC[C@H](C)Cl D89320 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.4 CCCC[C@H](C)N A12776 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.4 CCCC[C@H](C)O D97165 [2,0,0,0,0,0|1,0,1]=4 65 B6R0.4 CCCC[C@H](C)O D97166 [2,0,0,0,0,0|1,0,1]=4 66 B6R0.4 CCCSC(C)C D92018 [2,0,0,0,0,0|0,1,1]=4 67 B6R0.4 CCNC[C@H](C)O D90604 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.4 CNCCC(C)C D72652 [2,0,0,0,0,0|1,0,1]=4 69 B6R0.4 C\C=C\CC(C)C D91309 [2,0,0,0,0,0|0,0,1]=3 70 B6R0.6 CCCCOCC D88684 [2,0,0,0,0,0|2,0,0]=4 71 B6R0.6 CCCOCCC D91968 [2,0,0,0,0,0|0,0,1]=3 72 B6R0.6 CCCOCCN D88415 [2,0,0,0,0,0|1,0,1]=4 73 B6R0.6 CCCSCCC D91969 [2,0,0,0,0,0|0,1,1]=4 74 B6R0.6 CCC\C=C/CO D90941 [2,0,0,0,0,0|2,0,0]=4 75 B6R0.6 CC\C=C\CCC D90967 [2,0,0,0,0,0|1,0,0]=3 76 B6R0.6 C\C=C/CCCC D90859 [2,0,0,0,0,0|1,0,1]=4 77 B6R0.6 C\C=C\CCCC D90785 [2,0,0,0,0,0|1,0,1]=4 78 B8R0.1 C=CCOC(=O)OCC D89384 [1,1,0,0,0,0|0,0,2]=4 79 B8R0.1 CCCCC(=O)CCC T72667 [1,1,0,0,0,0|1,0,0]=3 80 B8R0.1 CCOC(=O)CCCCl D89301 [1,1,0,0,0,0|2,0,0]=4 81 B8R0.1 CCOC(=O)NCCO AT13708 [1,1,0,0,0,0|2,0,0]=4 82 B8R0.1 CC\C=C\C(=O)OCC D80177 [1,1,0,0,0,0|1,0,1]=4 83 B8R0.1 C\C=C\C(=O)CCCC T72492 [1,1,0,0,0,0|1,0,1]=4 84 B8R0.3 CCC[C@H](N)C(=O)OC C12608 [1,1,0,0,0,0|2,0,0]=4 85 B8R0.6 CCCCOC(=O)CCl D89195 [1,1,0,0,0,0|1,0,0]=3 86 B8R0.6 CCCCOC(=O)CF D90645 [1,1,0,0,0,0|1,0,0]=3 87 B8R0.6 CCCSCC(=O)OC 35926 [1,1,0,0,0,0|1,1,0]=4 88 B8R0.6 COCCOC(=O)CCl D89396 [1,1,0,0,0,0|1,0,0]=3 89 B8R0.8 C=C(C)C(=O)OCCC F18287 [1,1,0,0,0,0|0,0,1]=3 90 B8R0.8 CCCCC(=O)C(C)=O D90861 [1,1,0,0,0,0|1,0,1]=4 91 B8R0.8 CCCOC(=O)C(C)C D91081 [1,1,0,0,0,0|0,0,0]=2 92 B8R0.11 CCC\C=C(\C=O)CC D90438 [1,1,0,0,0,0|1,0,0]=3 93 B8R0.19 CCC(C)OC(C)CC D89852 [1,1,0,0,0,0|1,0,1]=4 94 B8R0.7 CCCCCCC(C)C D91311 [1,1,0,0,0,0|1,0,1]=4 95 B8R0.28 CC(C)CCC[C@H](C)N C10809 [1,1,0,0,0,0|1,0,1]=4 96 B8R0.28 CC(C)CCC[C@H](C)N F20422 [1,1,0,0,0,0|1,0,1]=4 97 B8R0.28 CC(C)CCC[C@H](C)O D91384 [1,1,0,0,0,0|1,0,1]=4 98 B8R0.28 CC(C)COCC(C)C D89882 [1,1,0,0,0,0|0,0,1]=3 99 B8R0.28 CC(C)CSCC(C)C D91079 [1,1,0,0,0,0|0,1,1]=4 100 B8R0.23 CC(C)CC(=O)C(=O)[O-] S10401 [1,1,0,0,0,0|2,0,0]=4 101 B8R0.23 CC(C)C[C@H](Cl)C(=O)O E72665 [1,1,0,0,0,0|2,0,0]=4 102 B8R0.23 CC(C)C[C@H](Cl)C(=O)O T70718 [1,1,0,0,0,0|2,0,0]=4 103 B8R0.23 CC(C)C[C@H](N)C(N)=O D75125 [1,1,0,0,0,0|2,0,0]=4 104 B8R0.23 CC(C)C[C@H](N)C(N)=O FD21909 [1,1,0,0,0,0|2,0,0]=4 105 B8R0.23 CC(C)[C@@H](N)CC(=O)O F53429 [1,1,0,0,0,0|2,0,0]=4 106 B8R0.2 COC(=O)C(N)C(C)O 33082 [0,1,0,0,1,0|2,0,0]=4 107 B8R0.2 COC(=O)[C@@H](Br)C(C)C 23267 [0,1,0,0,1,0|1,0,0]=3 108 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O D87823 [0,1,0,0,1,0|2,0,0]=4 109 B8R0.24 CC(C)(C)OC(=O)CCl A10916 [0,1,0,0,1,0|1,0,0]=3 110 B8R0.24 CCC(=O)O[Si](C)(C)C T71904 [0,1,0,0,1,0|0,1,0]=3 111 B8R0.24 C[Si](C)(C)OC(=O)CBr D88831 [0,1,0,0,1,0|1,1,0]=4 112 B8R0.34 CC[C@](C)(O)CC(C)C D89963 [0,1,0,0,1,0|0,0,2]=4 113 B10R0.57 C\C=C(\C)C(=O)OCC(C)C D88383 [0,1,0,0,0,1|1,0,1]=4 114 B10R0.98 CC(C)CCOC(=O)[C@H](C)O D91249 [0,1,0,0,0,1|0,0,0]=2 115 B10R0.84 CC(C)C\C=C(\C=O)C(C)C D77786 [0,2,0,0,0,0|1,0,0]=3 116 B10R0.93 CC(C)C(=O)OC(=O)C(C)C P20008 [0,2,0,0,0,0|0,0,1]=3 117 B10R0.93 CC(C)C(=O)[CH-]C(=O)C(C)C AT24976 [0,2,0,0,0,0|1,0,1]=4 118 B10R0.52 COC(=O)C[C@H](O)C(C)(C)C AC2418 [0,2,0,0,0,0|2,0,0]=4 119 B10R0.32 CCOC(=O)[C@@H](N)CC(C)C FD21859 [0,2,0,0,0,0|1,0,0]=3 120 B8R1.3 CN1CCC(=O)CC1 A51169 [1,0,0,1,0,0|2,0,0]=4 121 B8R1.22 O=C1CCCCCC1 D89253 [1,0,0,1,0,0|1,0,0]=3 122 B8R1.22 O=C1CCOCCO1 T70817 [1,0,0,1,0,0|1,0,0]=3 123 B8R1.38 CNC(=O)C1CCC1 D76479 [1,0,0,1,0,0|2,0,0]=4 124 B8R1.4 C[C@H]1CCC[C@@H](C)C1 D89772 [1,0,0,1,0,0|1,0,1]=4 125 B8R1.4 C[C@H]1CCC[C@H](C)C1 D89771 [1,0,0,1,0,0|1,0,1]=4 126 B8R1.7 CC(C)[C@@H]1CCCN1 P10190 [1,0,0,1,0,0|1,0,1]=4 127 B8R1.36 CCCNCC1CC1 Y11019 [1,0,0,1,0,0|1,0,1]=4 128 B8R1.23 CC(=O)N1CC(N)C1 H10230 [1,0,0,1,0,0|2,0,0]=4 129 B8R1.51 CC1=NC(C)(C)CO1 D92443 [1,0,0,1,0,0|1,0,0]=3 130 B8R1.18 C=C1C[C@H](C)OC1=O D91504 [0,0,0,1,1,0|0,0,2]=4 131 B10R1.55 CC(C)(C)[C@@H]1COC(=O)N1 AT13636 [0,1,0,1,0,0|2,0,0]=4 132 B10R2.335 O=S1OCC2(CC2)CO1 70423 [0,0,0,2,0,0|2,0,0]=4 133 B6R0.2 C=C(C)CC(C)C D89820 [1,0,0,0,1,0|1,0,0]=3 134 B6R0.2 CC(C)=CC(C)C T71140 [1,0,0,0,1,0|1,0,1]=4 135 B6R0.2 CC(C)CC(C)C D89716 [1,0,0,0,1,0|1,0,1]=4 136 B6R0.2 CC(C)C[C@H](C)N N12044 [1,0,0,0,1,0|1,0,1]=4 137 B6R0.2 CC(C)C[C@H](C)O D97159 [1,0,0,0,1,0|0,0,2]=4 138 B6R0.2 CC(C)C[C@H](C)O D97160 [1,0,0,0,1,0|0,0,2]=4 139 B6R0.2 CC(C)OC(=O)Cl D97724 [1,0,0,0,1,0|1,0,0]=3 140 B6R0.3 CCC(=O)C(C)C 29430 [0,0,0,0,2,0|0,0,0]=2 141 B6R0.3 CCC(=O)[C@H](C)S D91606 [0,0,0,0,2,0|1,0,0]=3 142 B6R0.3 CC[C@H](C)C(C)C D89715 [0,0,0,0,2,0|1,0,1]=4 143 B6R0.3 CN(C)C(=O)CI 71320 [0,0,0,0,2,0|2,0,0]=4 144 B6R0.3 COC(=N)C(C)C F19214 [0,0,0,0,2,0|2,0,0]=4 145 B6R0.3 C\C=C(/C)C(C)C T70959 [0,0,0,0,2,0|1,0,1]=4