0 B7R1.4 CC1=C(C)SC=C1 C16125 [0,0,0,0,0,0|1,0,3]=4 1 B7R1.4 CN1CCNC1=S 79553 [0,0,0,0,0,0|3,1,0]=4 2 B7R1.4 CN1SC=CC1=O F21330 [0,0,0,0,0,0|1,0,2]=3 3 B7R1.4 ClC1CCOC1Cl D89753 [0,0,0,0,0,0|2,1,1]=4 4 B7R1.4 O[C@H]1CCC[C@@H]1O F52991 [0,0,0,0,0,0|2,0,2]=4 5 B6R1.2 C=C1CCCC1 D91403 [1,0,0,0,0,0|2,0,0]=3 6 B6R1.2 CC1=CCCC1 A10734 [1,0,0,0,0,0|1,0,1]=3 7 B6R1.2 CC1OCCO1 D91291 [1,0,0,0,0,0|1,1,0]=3 8 B6R1.2 C[C@H]1CCCN1 W10111 [1,0,0,0,0,0|1,0,1]=3 9 B6R1.2 C[C@H]1COCO1 D91404 [1,0,0,0,0,0|1,1,1]=4 10 B6R1.2 NC1=NCCS1 D88358 [1,0,0,0,0,0|2,0,1]=4 11 B6R1.2 O=C1CCCS1 W15445 [1,0,0,0,0,0|2,0,0]=3 12 B6R1.2 OC1CCCC1 25002 [1,0,0,0,0,0|1,0,2]=4 13 B6R1.2 O[C@H]1CCNC1 O12064 [1,0,0,0,0,0|1,0,2]=4 14 B6R1.2 [Mg+]C1CCCC1 FD10627 [1,0,0,0,0,0|2,0,1]=4 15 B8R1.11 CN1CCC[C@@H]1CN 37196 [0,1,0,0,0,0|3,0,0]=4 16 B8R1.18 CC1=C[C@@H](O)CC1=O E71687 [0,1,0,0,0,0|1,0,1]=3 17 B8R1.19 CC1(C)OC=CC1=O D87811 [0,1,0,0,0,0|0,1,2]=4 18 B8R1.50 O=C1CCC(=O)C1I 97934 [0,1,0,0,0,0|2,0,0]=3 19 B6R0.1 C#CCC(=O)OC D81977 [0,0,1,0,0,0|2,0,1]=4 20 B6R0.1 CCC[C@@H](C)CC D91320 [0,0,1,0,0,0|2,0,1]=4 21 B6R0.1 CCC[C@@H](O)CC F16582 [0,0,1,0,0,0|1,0,2]=4 22 B6R0.1 CCNC(=O)CC D90484 [0,0,1,0,0,0|2,0,0]=3 23 B6R0.1 CCNC(=O)CCl 71051 [0,0,1,0,0,0|3,0,0]=4 24 B6R0.1 CCNC(=O)CN C15442 [0,0,1,0,0,0|3,0,0]=4 25 B6R0.1 CCNC(=O)NC 81497 [0,0,1,0,0,0|3,0,0]=4 26 B6R0.1 CCOC(=O)C=O D78103 [0,0,1,0,0,0|1,1,1]=4 27 B6R0.1 CCOC(=O)CBr D88162 [0,0,1,0,0,0|3,0,0]=4 28 B6R0.1 CCOC(=O)CF A10822 [0,0,1,0,0,0|3,0,0]=4 29 B6R0.1 CCSC(=O)CC D90578 [0,0,1,0,0,0|2,0,0]=3 30 B6R0.1 CC[C@H](C)CCO D91364 [0,0,1,0,0,0|1,1,1]=4 31 B6R0.1 CC[C@H](C)CCO T72450 [0,0,1,0,0,0|1,1,1]=4 32 B6R0.1 CC[S@](=O)CCCl D80955 [0,0,1,0,0,0|2,0,0]=3 33 B6R0.1 CC\C=C(/C)C=O D91397 [0,0,1,0,0,0|1,0,1]=3 34 B6R0.1 CNC(=O)CCN AT18765 [0,0,1,0,0,0|2,0,0]=3 35 B6R0.1 COC(=O)CC=O D87670 [0,0,1,0,0,0|1,1,1]=4 36 B6R0.1 COC(=O)CCN D87779 [0,0,1,0,0,0|2,0,0]=3 37 B6R0.3 C=C(C)C(=O)NC AB9741 [0,0,1,0,0,0|2,0,1]=4 38 B6R0.3 C=C(C)[C@@H](C)CC T70795 [0,0,1,0,0,0|2,0,0]=3 39 B6R0.3 CCC(=O)C(C)C 29430 [0,0,1,0,0,0|1,0,0]=2 40 B6R0.3 CCC(=O)[C@H](C)S D91606 [0,0,1,0,0,0|0,0,0]=1 41 B6R0.3 CCC(C)C(C)O D91394 [0,0,1,0,0,0|1,0,2]=4 42 B6R0.3 CC[C@H](C)C(C)=O 29434 [0,0,1,0,0,0|1,0,0]=2 43 B6R0.3 CC[C@H](C)C(C)C D89715 [0,0,1,0,0,0|2,0,1]=4 44 B6R0.3 CC[C@H](Cl)C(=O)O T70777 [0,0,1,0,0,0|3,0,0]=4 45 B6R0.3 CC[C@H](Cl)C(=O)O T71033 [0,0,1,0,0,0|3,0,0]=4 46 B6R0.3 CC[C@H](N)C(=O)O 25311 [0,0,1,0,0,0|3,0,0]=4 47 B6R0.3 CC[C@H](N)C(N)=O 51886 [0,0,1,0,0,0|3,0,0]=4 48 B6R0.3 CC[C@H](N)C(N)=O I10148 [0,0,1,0,0,0|3,0,0]=4 49 B6R0.3 CC[C@H](O)C(=O)[O-] D90908 [0,0,1,0,0,0|3,0,0]=4 50 B6R0.3 CC[C@H](S)C(C)=O D91570 [0,0,1,0,0,0|2,0,0]=3 51 B6R0.3 CN(C)C(=O)CI 71320 [0,0,1,0,0,0|3,0,0]=4 52 B6R0.3 CN[C@@H](C)C(=O)O AT16587 [0,0,1,0,0,0|2,0,0]=3 53 B6R0.3 CN[C@@H](C)C(=O)O FD21048 [0,0,1,0,0,0|2,0,0]=3 54 B6R0.3 CN[C@@H](C)C(C)C D77563 [0,0,1,0,0,0|2,0,1]=4 55 B6R0.3 COC(=N)C(C)C F19214 [0,0,1,0,0,0|3,0,0]=4 56 B6R0.3 CS[C@@H](C)C(C)=O D91444 [0,0,1,0,0,0|0,0,0]=1 57 B6R0.3 C\C=C(/C)C(C)C T70959 [0,0,1,0,0,0|2,0,1]=4 58 B6R0.3 C\C=C(\C)C(C)=O D91447 [0,0,1,0,0,0|1,0,1]=3 59 B6R0.6 C#CCCCCC 75208 [0,0,1,0,0,0|2,0,1]=4 60 B6R0.6 C=CCCCCC D90784 [0,0,1,0,0,0|2,0,0]=3 61 B6R0.6 C=CCC\C=C\C T71838 [0,0,1,0,0,0|2,0,1]=4 62 B6R0.6 C=CCSCCC F13976 [0,0,1,0,0,0|3,0,0]=4 63 B6R0.6 CCCCCC#N D90798 [0,0,1,0,0,0|2,0,1]=4 64 B6R0.6 CCCCCCN D91063 [0,0,1,0,0,0|2,0,1]=4 65 B6R0.6 CCCCCC[Mg+] D78455 [0,0,1,0,0,0|2,0,1]=4 66 B6R0.6 CCCCCNN AC4196 [0,0,1,0,0,0|3,0,0]=4 67 B6R0.6 CCCCCSC D88262 [0,0,1,0,0,0|3,0,0]=4 68 B6R0.6 CCCCOCC D88684 [0,0,1,0,0,0|1,1,1]=4 69 B6R0.6 CCCC\C=C\I AT25371 [0,0,1,0,0,0|2,0,1]=4 70 B6R0.6 C\C=C/CCCC D90859 [0,0,1,0,0,0|2,0,1]=4 71 B6R0.6 C\C=C\CCCC D90785 [0,0,1,0,0,0|2,0,1]=4 72 B8R1.4 CC1CCOC(C)O1 D89707 [0,0,0,0,0,1|1,1,1]=4 73 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [0,0,0,0,0,1|1,0,0]=2 74 B8R1.4 C[C@H]1CCC[C@@H](C)C1 D89772 [0,0,0,0,0,1|2,0,1]=4 75 B8R1.4 C[C@H]1CCC[C@H](C)C1 D89771 [0,0,0,0,0,1|2,0,1]=4 76 B8R1.5 CN1CCNCC1=O F11605 [0,0,0,0,0,1|2,0,0]=3 77 B8R1.5 C[C@@H]1CCCC[C@@H]1O D91322 [0,0,0,0,0,1|1,0,2]=4 78 B8R1.5 C[C@H]1CCCC[C@@H]1C D89703 [0,0,0,0,0,1|2,0,1]=4 79 B8R1.5 C[C@H]1CCCC[C@@H]1O T72898 [0,0,0,0,0,1|1,0,2]=4 80 B8R1.5 O=C1CCNC[C@@H]1Br D88110 [0,0,0,0,0,1|2,0,0]=3 81 B8R1.5 O=C1CCOC[C@@H]1Cl F13568 [0,0,0,0,0,1|1,1,0]=3 82 B5R0.1 CC(=O)CCN 89829 [1,0,1,0,0,0|1,0,0]=3 83 B5R0.1 CC(C)CCS D91090 [1,0,1,0,0,0|1,0,1]=4 84 B5R0.1 CCC=C(C)C D91353 [1,0,1,0,0,0|1,0,1]=4 85 B5R0.1 CCOC(C)C D90509 [1,0,1,0,0,0|0,1,1]=4 86 B5R0.1 CCSC(C)C D90463 [1,0,1,0,0,0|0,0,1]=3 87 B5R0.1 CNOC(C)=O T70513 [1,0,1,0,0,0|2,0,0]=4 88 B5R0.1 C\C=C\C(C)C D91327 [1,0,1,0,0,0|1,0,1]=4 89 B5R0.1 NC(=O)CCCl S12033 [1,0,1,0,0,0|2,0,0]=4 90 B5R0.2 C=CCOCC D88369 [1,0,1,0,0,0|0,1,1]=4 91 B5R0.2 C=COCCC A10930 [1,0,1,0,0,0|2,0,0]=4 92 B5R0.2 CCCCC#N 28441 [1,0,1,0,0,0|1,0,1]=4 93 B5R0.2 CCCCCI D91072 [1,0,1,0,0,0|1,0,1]=4 94 B5R0.2 CCCCOC D91343 [1,0,1,0,0,0|2,0,0]=4 95 B5R0.2 CCCCSC T71148 [1,0,1,0,0,0|1,0,1]=4 96 B5R0.2 CCCC[NH2+]C D91287 [1,0,1,0,0,0|2,0,0]=4 97 B5R0.2 CCCOCC D90426 [1,0,1,0,0,0|0,1,1]=4 98 B5R0.2 CCCSCC H10827 [1,0,1,0,0,0|0,0,1]=3 99 B5R0.2 CCCSSC D91531 [1,0,1,0,0,0|1,0,1]=4 100 B5R0.2 CCOCCBr D95434 [1,0,1,0,0,0|1,1,0]=4 101 B5R0.2 CCOCC[NH3+] D90462 [1,0,1,0,0,0|1,1,0]=4 102 B5R0.2 CC\C=C/CC D90855 [1,0,1,0,0,0|1,0,1]=4 103 B5R0.2 CC\C=C/CO 23141 [1,0,1,0,0,0|0,1,1]=4 104 B5R0.2 CC\C=C\CC D82999 [1,0,1,0,0,0|1,0,1]=4 105 B5R0.2 CSCCC=O A10691 [1,0,1,0,0,0|0,0,0]=2 106 B5R0.2 C\C=C\CCC D90853 [1,0,1,0,0,0|1,0,1]=4 107 B5R0.2 SCCCCS D88698 [1,0,1,0,0,0|1,0,1]=4 108 B5R0.3 C=C[C@@H](C)CC D91359 [1,0,1,0,0,0|1,0,0]=3 109 B5R0.3 CC[C@H](C)CCl D89366 [1,0,1,0,0,0|1,0,1]=4 110 B5R0.3 CC[C@H](C)OC D88882 [1,0,1,0,0,0|0,1,1]=4 111 B5R0.3 CC[C@H](S)CS D89045 [1,0,1,0,0,0|0,1,1]=4 112 B5R0.3 COC(=O)CF F11448 [1,0,1,0,0,0|2,0,0]=4 113 B5R0.3 COC(C)OC D89692 [1,0,1,0,0,0|1,1,0]=4 114 B5R0.3 C\C=C(/C)C=O D92433 [1,0,1,0,0,0|0,0,2]=4 115 B5R0.3 C\C=C(/C)CC D91312 [1,0,1,0,0,0|1,0,1]=4 116 B5R0.3 C\C=C(\C)CC T73073 [1,0,1,0,0,0|1,0,1]=4 117 B5R0.5 C=C(C)C(C)=O D87596 [1,0,1,0,0,0|0,0,2]=4 118 B5R0.5 C=C(C)C(C)C D89792 [1,0,1,0,0,0|1,0,0]=3 119 B5R0.5 CC(=O)[C@H](C)O D93492 [1,0,1,0,0,0|0,1,0]=3 120 B5R0.5 CC(C)=C(C)C D89701 [1,0,1,0,0,0|1,0,1]=4 121 B5R0.5 CC(C)C(=O)Br D91083 [1,0,1,0,0,0|1,0,0]=3 122 B5R0.5 C[C@H](N)C(N)=O FD21068 [1,0,1,0,0,0|2,0,0]=4 123 B5R0.5 C[C@H](O)C(N)=O D91225 [1,0,1,0,0,0|1,1,0]=4 124 B7R0.3 C=C(CC)CCCC D90439 [0,1,1,0,0,0|2,0,0]=4 125 B7R0.3 CCC(=O)NCCO D90897 [0,1,1,0,0,0|0,1,0]=3 126 B7R0.3 CCCNC(=O)CCl D95642 [0,1,1,0,0,0|2,0,0]=4 127 B7R0.3 CCCOC(=O)CN 77506 [0,1,1,0,0,0|2,0,0]=4 128 B7R0.3 CCC\C=C(/C)CC D91421 [0,1,1,0,0,0|2,0,0]=4 129 B7R0.3 CCO\C=C(/C)C=O F11738 [0,1,1,0,0,0|0,1,1]=4 130 B7R0.3 COC(=O)NCCO AT13704 [0,1,1,0,0,0|1,1,0]=4 131 B7R0.3 [C-]#[N+]CCC(=O)OC D87661 [0,1,1,0,0,0|2,0,0]=4 132 B7R0.5 CCCC(=O)N(C)C C13351 [0,1,1,0,0,0|2,0,0]=4 133 B7R0.5 CCC[C@H](C)C(C)=O T72174 [0,1,1,0,0,0|1,0,0]=3 134 B7R0.5 CCC[C@H](N)C(=O)O 69024 [0,1,1,0,0,0|2,0,0]=4 135 B7R0.5 CCOC(=O)[C@H](C)Cl D89296 [0,1,1,0,0,0|2,0,0]=4 136 B7R0.5 CCOC(=O)[C@H](C)F AT11652 [0,1,1,0,0,0|2,0,0]=4 137 B7R0.5 CCOC(=O)[C@H](C)N D87947 [0,1,1,0,0,0|2,0,0]=4 138 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [0,1,1,0,0,0|0,1,0]=3 139 B7R0.5 C[C@@H](CCCl)C(=O)Cl AC1921 [0,1,1,0,0,0|2,0,0]=4 140 B7R0.7 CCOC(=O)CC#N C90336 [0,1,1,0,0,0|1,0,1]=4 141 B7R0.7 CCSC(=O)SCC T71137 [0,1,1,0,0,0|2,0,0]=4 142 B7R0.7 O=C(CCO)CCO 20750 [0,1,1,0,0,0|0,1,0]=3 143 B7R0.10 CC[C@H](N)C(=O)OC F19412 [0,1,1,0,0,0|2,0,0]=4 144 B7R0.10 COC(=O)[C@@H](N)CS FD3055 [0,1,1,0,0,0|1,0,0]=3 145 B7R0.13 CNC(C)(C)C(=O)O AT16596 [0,1,1,0,0,0|2,0,0]=4 146 B7R0.14 CNC(=O)C(C)(C)C AC9083 [0,1,1,0,0,0|2,0,0]=4 147 B7R0.15 CN[C@@H](CO)C(=O)O F10793 [0,1,1,0,0,0|2,0,0]=4 148 B7R0.16 C[C@H](Br)C(=O)N(C)C FD10631 [0,1,1,0,0,0|2,0,0]=4 149 B7R0.1 C=CCCCCCC D91846 [0,1,1,0,0,0|2,0,0]=4 150 B7R0.1 C=CCSSCCC D88487 [0,1,1,0,0,0|2,0,0]=4 151 B7R0.1 CCCCCON=O D88264 [0,1,1,0,0,0|2,0,0]=4 152 B7R0.1 CCCCSCCO T71016 [0,1,1,0,0,0|1,0,1]=4 153 B7R0.1 CC\C=C\CCC=O D90892 [0,1,1,0,0,0|1,0,0]=3 154 B7R0.1 C\C=C\CCCCC D91810 [0,1,1,0,0,0|2,0,0]=4 155 B7R0.4 C=C(C)CCCCC D91350 [0,1,1,0,0,0|2,0,0]=4 156 B7R0.4 CCOCCC(=O)O F11739 [0,1,1,0,0,0|0,1,0]=3 157 B7R0.4 CCOCCC(C)=O D90475 [0,1,1,0,0,0|0,1,0]=3 158 B7R0.4 NCCCCC(=O)O T70410 [0,1,1,0,0,0|2,0,0]=4 159 B7R0.4 O=C(O)CCCCO C72352 [0,1,1,0,0,0|2,0,0]=4 160 B7R1.1 CCC1=CCCC1 T72078 [1,1,0,0,0,0|1,0,1]=4 161 B7R1.1 CNC1CCCC1 35688 [1,1,0,0,0,0|1,0,1]=4 162 B7R1.1 NC[C@H]1CCCO1 S10918 [1,1,0,0,0,0|0,1,1]=4 163 B7R1.1 O=C[C@H]1CCNC1 D87588 [1,1,0,0,0,0|1,0,1]=4 164 B7R1.1 OC[C@H]1CCCN1 11149 [1,1,0,0,0,0|1,0,1]=4 165 B7R1.2 CC1CCC(C)O1 D89954 [1,1,0,0,0,0|0,1,1]=4 166 B7R1.2 CC1CCC(O)C1 D76706 [1,1,0,0,0,0|1,0,1]=4 167 B7R1.14 CC1(C)OCCO1 D89708 [1,1,0,0,0,0|1,1,0]=4 168 B9R1.3 C[C@H]1CNCC(=O)N1C C91374 [0,1,0,0,0,1|2,0,0]=4 169 B9R1.34 CC1CC(=O)CC(C)O1 20473 [0,1,0,0,0,1|0,1,0]=3 170 B9R1.15 COC1=CCCCC1=O F13444 [0,1,0,0,0,1|1,0,1]=4 171 B9R1.22 CCN1C[C@@H](N)CC1=O AT19107 [0,2,0,0,0,0|2,0,0]=4 172 B9R1.37 CC1CC(C)C(=O)C1=O D95710 [0,2,0,0,0,0|1,0,1]=4 173 B7R1.3 C[C@@H]1C=CCCC1 D91429 [0,0,1,1,0,0|2,0,0]=4 174 B7R1.12 CC1CC1C(=O)Cl 79530 [0,0,1,1,0,0|2,0,0]=4 175 B7R1.12 CC1CC1C(=O)O 79585 [0,0,1,1,0,0|2,0,0]=4 176 B7R1.12 CC1CC1C(N)=O CS1530 [0,0,1,1,0,0|2,0,0]=4 177 B7R1.19 CC(=O)C1(C)CC1 AT13304 [0,0,1,1,0,0|1,0,0]=3 178 B7R1.24 C1=CCCCCC1 D89286 [0,0,1,1,0,0|2,0,0]=4 179 B9R2.39 O=C1C[C@@H]2CC[C@H]1C2 44298 [0,0,0,1,0,1|1,0,0]=3 180 B9R1.49 CN1CCCC(=O)CC1 25775 [0,0,0,0,0,2|2,0,0]=4