0 B8R1.1 CCC1=NNC(=S)O1 AT18826 [0,0,0,0,0,0|2,1,1]=4 1 B8R1.1 CC[C@H]1CSC(C)=N1 D91374 [0,0,0,0,0,0|3,0,0]=3 2 B8R1.1 CN1CC[C@H](CN)C1 P15271 [0,0,0,0,0,0|4,0,0]=4 3 B8R1.1 CN[C@H]1CCN(C)C1 P10055 [0,0,0,0,0,0|4,0,0]=4 4 B8R1.1 O=C1C[C@H](CO)CN1 D84364 [0,0,0,0,0,0|3,0,0]=3 5 B7R1.1 CCC1=CCCC1 T72078 [1,0,0,0,0,0|1,0,2]=4 6 B7R1.1 CNC1CCCC1 35688 [1,0,0,0,0,0|2,0,1]=4 7 B7R1.1 CN[C@H]1CCNC1 C14693 [1,0,0,0,0,0|3,0,0]=4 8 B7R1.1 NC[C@H]1CCCO1 S10918 [1,0,0,0,0,0|1,0,1]=3 9 B7R1.1 OC[C@H]1CCCN1 11149 [1,0,0,0,0,0|2,0,1]=4 10 B7R1.2 CC1=CC(=O)OC1 C16080 [1,0,0,0,0,0|2,0,1]=4 11 B7R1.2 CC1=CCC(=O)O1 D88375 [1,0,0,0,0,0|0,0,2]=3 12 B7R1.2 CC1=N[C@@H](C)CO1 81835 [1,0,0,0,0,0|3,0,0]=4 13 B7R1.2 CC1CCC(C)O1 D89954 [1,0,0,0,0,0|1,0,1]=3 14 B7R1.2 CC1CCC(O)C1 D76706 [1,0,0,0,0,0|1,0,2]=4 15 B9R1.7 COC[C@H]1COC(=O)O1 D91503 [0,1,0,0,0,0|1,0,0]=2 16 B9R1.7 COC[C@H]1COC(=O)O1 D91506 [0,1,0,0,0,0|1,0,0]=2 17 B9R1.7 O=S1OCC(CCCl)O1 D77405 [0,1,0,0,0,0|2,0,0]=3 18 B9R1.21 CCC1=CC=C(C=O)O1 F14735 [0,1,0,0,0,0|0,0,3]=4 19 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 81442 [0,1,0,0,0,0|1,0,0]=2 20 B7R0.2 CC[C@H](C)CC(C)C D89783 [0,0,1,0,0,0|2,0,1]=4 21 B7R0.2 CC[C@H](C)OC(=O)Cl F11295 [0,0,1,0,0,0|1,0,0]=2 22 B7R0.3 C=C(CC)CCCC D90439 [0,0,1,0,0,0|2,0,0]=3 23 B7R0.3 C=CC(=O)OCCCl F20423 [0,0,1,0,0,0|1,0,2]=4 24 B7R0.3 CCC(=O)NCCO D90897 [0,0,1,0,0,0|2,0,0]=3 25 B7R0.3 CCCC[C@@H](Br)CC D88770 [0,0,1,0,0,0|2,0,1]=4 26 B7R0.3 CCCC[C@@H](C)CC D91318 [0,0,1,0,0,0|2,0,1]=4 27 B7R0.3 CCCNC(=O)CCl D95642 [0,0,1,0,0,0|2,0,0]=3 28 B7R0.3 CCCN[C@@H](C)CC D88748 [0,0,1,0,0,0|2,0,1]=4 29 B7R0.3 CCCOC(=O)CN 77506 [0,0,1,0,0,0|1,0,0]=2 30 B7R0.3 CCC\C=C(/C)CC D91421 [0,0,1,0,0,0|2,0,0]=3 31 B7R0.3 CC[C@H](C)CCCO T71938 [0,0,1,0,0,0|1,0,2]=4 32 B7R0.3 COC(=O)NCCO AT13704 [0,0,1,0,0,0|3,0,0]=4 33 B7R0.4 C=C(C)CCCCC D91350 [0,0,1,0,0,0|2,0,0]=3 34 B7R0.4 C=CCSCC(=O)O W18604 [0,0,1,0,0,0|1,0,2]=4 35 B7R0.4 CC(=O)NCCCO W12709 [0,0,1,0,0,0|3,0,0]=4 36 B7R0.4 CCCC#CC(=O)O D90924 [0,0,1,0,0,0|0,0,2]=3 37 B7R0.4 CCCCCC(C)C D91346 [0,0,1,0,0,0|2,0,1]=4 38 B7R0.4 CCCCC[C@H](C)Cl D89310 [0,0,1,0,0,0|2,0,1]=4 39 B7R0.4 CCCCC[C@H](C)N E70476 [0,0,1,0,0,0|2,0,1]=4 40 B7R0.4 CCCCC[C@H](C)O D97162 [0,0,1,0,0,0|1,0,1]=3 41 B7R0.4 CCOCCC(=O)O F11739 [0,0,1,0,0,0|1,0,0]=2 42 B7R0.4 CCOCCC(C)=O D90475 [0,0,1,0,0,0|2,0,0]=3 43 B7R0.4 COCCOC(=O)Cl D89328 [0,0,1,0,0,0|3,0,0]=4 44 B7R0.4 NCCCCC(=O)O T70410 [0,0,1,0,0,0|1,0,0]=2 45 B7R0.4 O=C(O)CCCCO C72352 [0,0,1,0,0,0|1,0,0]=2 46 B7R0.12 C=CCN(CC)CC D89806 [0,0,1,0,0,0|3,0,0]=4 47 B9R2.39 NC1CC2CCC1C2 AT24386 [0,0,0,1,0,0|2,0,1]=4 48 B9R2.39 N[C@H]1C[C@H]2CC[C@@H]1C2 28297 [0,0,0,1,0,0|2,0,1]=4 49 B9R2.39 O=C1C[C@@H]2CC[C@H]1C2 44298 [0,0,0,1,0,0|1,0,0]=2 50 B9R2.39 OC1CC2CCC1C2 AT23095 [0,0,0,1,0,0|1,0,2]=4 51 B9R2.39 O[C@H]1C[C@@H]2CC[C@H]1C2 D73283 [0,0,0,1,0,0|1,0,2]=4 52 B7R1.10 C=C1CC(CN)C1 AT20250 [0,0,0,0,1,0|3,0,0]=4 53 B9R1.1 CCC1CCC(C)CC1 T72381 [0,0,0,0,0,1|2,0,1]=4 54 B9R1.1 CCC1CCC(N)CC1 AT14233 [0,0,0,0,0,1|2,0,1]=4 55 B9R1.1 CNC1CCC(=O)CC1 25123 [0,0,0,0,0,1|2,0,0]=3 56 B9R1.2 CCC1CCCC(C)C1 D90512 [0,0,0,0,0,1|2,0,1]=4 57 B9R1.2 CCC1CCCC(O)C1 AC6164 [0,0,0,0,0,1|1,0,2]=4 58 B6R0.1 C#CC[C@@H](O)CC D90880 [1,0,1,0,0,0|0,0,2]=4 59 B6R0.1 C=CC[C@@H](C)CC D91307 [1,0,1,0,0,0|1,0,1]=4 60 B6R0.1 CCC[C@@H](C)CC D91320 [1,0,1,0,0,0|1,0,1]=4 61 B6R0.1 CCC[C@@H](O)CC F16582 [1,0,1,0,0,0|0,0,1]=3 62 B6R0.1 CCNC(=O)CC D90484 [1,0,1,0,0,0|1,0,0]=3 63 B6R0.1 CCNC(=O)CCl 71051 [1,0,1,0,0,0|2,0,0]=4 64 B6R0.1 CCNC(=O)CN C15442 [1,0,1,0,0,0|2,0,0]=4 65 B6R0.1 CCNC(=O)NC 81497 [1,0,1,0,0,0|2,0,0]=4 66 B6R0.1 CCOC(=O)C=O D78103 [1,0,1,0,0,0|1,0,1]=4 67 B6R0.1 CCOC(=O)CBr D88162 [1,0,1,0,0,0|1,0,0]=3 68 B6R0.1 CCOC(=O)CF A10822 [1,0,1,0,0,0|1,0,0]=3 69 B6R0.1 CCOC(=O)NO 74124 [1,0,1,0,0,0|2,0,0]=4 70 B6R0.1 CCSC(=O)CC D90578 [1,0,1,0,0,0|0,1,0]=3 71 B6R0.1 CC[C@H](C)CCO D91364 [1,0,1,0,0,0|1,0,1]=4 72 B6R0.1 CC[C@H](C)CCO T72450 [1,0,1,0,0,0|1,0,1]=4 73 B6R0.1 CC[S@](=O)CCCl D80955 [1,0,1,0,0,0|2,0,0]=4 74 B6R0.1 CNC(=O)CCN AT18765 [1,0,1,0,0,0|2,0,0]=4 75 B6R0.1 COC(=O)CCN D87779 [1,0,1,0,0,0|2,0,0]=4 76 B6R0.1 C\C=C\[C@@H](C)CC D91310 [1,0,1,0,0,0|1,0,0]=3 77 B6R0.2 C=C(C)CC(C)C D89820 [1,0,1,0,0,0|2,0,0]=4 78 B6R0.2 CC(C)=CC(C)C T71140 [1,0,1,0,0,0|2,0,0]=4 79 B6R0.2 CC(C)OC(=O)Cl D97724 [1,0,1,0,0,0|1,0,0]=3 80 B6R0.4 C=C(C)CCCC D91349 [1,0,1,0,0,0|2,0,0]=4 81 B6R0.4 C=CCCC(C)C D91308 [1,0,1,0,0,0|2,0,0]=4 82 B6R0.4 CC(=O)NCCCl 57501 [1,0,1,0,0,0|2,0,0]=4 83 B6R0.4 CCC#CC(C)=O D90939 [1,0,1,0,0,0|1,0,1]=4 84 B6R0.4 CCCC=C(C)C T72209 [1,0,1,0,0,0|2,0,0]=4 85 B6R0.4 CCCCC(=O)Br D92781 [1,0,1,0,0,0|1,0,0]=3 86 B6R0.4 CCCC[C@H](C)O D97165 [1,0,1,0,0,0|1,0,1]=4 87 B6R0.4 CCCC[C@H](C)O D97166 [1,0,1,0,0,0|1,0,1]=4 88 B6R0.4 CSCCC(=O)Cl D91387 [1,0,1,0,0,0|2,0,0]=4 89 B6R0.6 C#CCCCCC 75208 [1,0,1,0,0,0|1,0,1]=4 90 B6R0.6 C=CCCCCC D90784 [1,0,1,0,0,0|1,0,0]=3 91 B6R0.6 C=CCSCCC F13976 [1,0,1,0,0,0|2,0,0]=4 92 B6R0.6 CCCCCC#N D90798 [1,0,1,0,0,0|1,0,1]=4 93 B6R0.6 CCCCCCN D91063 [1,0,1,0,0,0|1,0,1]=4 94 B6R0.6 CCCCCC[Mg+] D78455 [1,0,1,0,0,0|1,0,1]=4 95 B6R0.6 CCCCCNN AC4196 [1,0,1,0,0,0|2,0,0]=4 96 B6R0.6 CCCCCSC D88262 [1,0,1,0,0,0|2,0,0]=4 97 B6R0.6 CCCCOCC D88684 [1,0,1,0,0,0|2,0,0]=4 98 B6R0.6 CCCC\C=C\I AT25371 [1,0,1,0,0,0|1,0,1]=4 99 B6R0.6 CCCOCCC D91968 [1,0,1,0,0,0|0,0,1]=3 100 B6R0.6 CCCOCCN D88415 [1,0,1,0,0,0|1,0,1]=4 101 B6R0.6 CCCSCCC D91969 [1,0,1,0,0,0|0,1,1]=4 102 B6R0.6 CCCSCCO D92003 [1,0,1,0,0,0|1,0,1]=4 103 B6R0.6 CCC\C=C/CO D90941 [1,0,1,0,0,0|2,0,0]=4 104 B6R0.6 CC\C=C\CCC D90967 [1,0,1,0,0,0|1,0,0]=3 105 B6R0.6 C\C=C/CCCC D90859 [1,0,1,0,0,0|1,0,1]=4 106 B6R0.6 C\C=C\CCCC D90785 [1,0,1,0,0,0|1,0,1]=4 107 B6R0.9 CC=C(CC)CC D90447 [1,0,1,0,0,0|1,0,1]=4 108 B6R0.9 CCC(CC)CC D90425 [1,0,1,0,0,0|1,0,1]=4 109 B6R0.9 CCC(CC)NC F11986 [1,0,1,0,0,0|1,0,1]=4 110 B6R0.9 CC[C@@H](CO)OC D91512 [1,0,1,0,0,0|1,0,1]=4 111 B6R1.2 C=C1CCCC1 D91403 [2,0,0,0,0,0|2,0,0]=4 112 B6R1.2 CC1=CCCC1 A10734 [2,0,0,0,0,0|2,0,0]=4 113 B6R1.2 CC1OCCO1 D91291 [2,0,0,0,0,0|1,0,1]=4 114 B6R1.2 C[C@H]1CCCN1 W10111 [2,0,0,0,0,0|1,0,1]=4 115 B6R1.2 C[C@H]1COCO1 D91404 [2,0,0,0,0,0|1,0,1]=4 116 B6R1.2 O=C1CCCS1 W15445 [2,0,0,0,0,0|0,1,0]=3 117 B8R0.5 C=C(C)C[C@@H](C)CCC D89821 [0,1,1,0,0,0|2,0,0]=4 118 B8R0.16 C=C[C@H](CC)OC(C)=O D88448 [0,1,1,0,0,0|0,0,1]=3 119 B8R0.19 CCC(C)OC(C)CC D89852 [0,1,1,0,0,0|1,0,1]=4 120 B8R0.23 CC(=O)N[C@@H](C)C(C)=O 59332 [0,1,1,0,0,0|1,0,1]=4 121 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl T71024 [0,1,1,0,0,0|1,0,1]=4 122 B8R0.34 C=C(C)CC(C)(C)CC T72550 [0,1,1,0,0,0|2,0,0]=4 123 B8R0.1 C=CCOC(=O)OCC D89384 [0,1,1,0,0,0|0,0,2]=4 124 B8R0.1 CCCCC(=O)CCC T72667 [0,1,1,0,0,0|1,0,0]=3 125 B8R0.1 CCCC[C@@H](O)CCC D91820 [0,1,1,0,0,0|1,0,1]=4 126 B8R0.1 CCC[C@H](C)COC=O D90641 [0,1,1,0,0,0|2,0,0]=4 127 B8R0.1 CCOC(=O)CCCCl D89301 [0,1,1,0,0,0|2,0,0]=4 128 B8R0.1 CCOC(=O)NCCO AT13708 [0,1,1,0,0,0|2,0,0]=4 129 B8R0.1 CC\C=C\C(=O)OCC D80177 [0,1,1,0,0,0|1,0,1]=4 130 B8R0.1 C\C=C\C(=O)CCCC T72492 [0,1,1,0,0,0|1,0,1]=4 131 B8R0.3 CCC[C@H](N)C(=O)OC C12608 [0,1,1,0,0,0|2,0,0]=4 132 B8R0.6 CCCCOC(=O)CCl D89195 [0,1,1,0,0,0|1,0,0]=3 133 B8R0.6 CCCCOC(=O)CF D90645 [0,1,1,0,0,0|1,0,0]=3 134 B8R0.6 CCCSCC(=O)OC 35926 [0,1,1,0,0,0|1,1,0]=4 135 B8R0.6 COCCOC(=O)CCl D89396 [0,1,1,0,0,0|1,0,0]=3 136 B8R0.8 C=C(C)C(=O)OCCC F18287 [0,1,1,0,0,0|0,0,1]=3 137 B8R0.8 CCCCC(=O)C(C)=O D90861 [0,1,1,0,0,0|1,0,1]=4 138 B8R0.8 CCCOC(=O)C(C)C D91081 [0,1,1,0,0,0|0,0,0]=2 139 B8R0.11 CCC\C=C(\C=O)CC D90438 [0,1,1,0,0,0|1,0,0]=3 140 B8R0.25 CCCC[C@@](C)(O)CC D91413 [0,1,1,0,0,0|1,0,1]=4 141 B8R0.7 C=CCOCCC(=O)O D88301 [0,1,1,0,0,0|0,0,2]=4 142 B8R0.7 CC(=O)NCCCCN H12005 [0,1,1,0,0,0|2,0,0]=4 143 B8R0.7 CCCCCO[N+](=O)[O-] D88263 [0,1,1,0,0,0|1,0,1]=4 144 B8R0.7 CCCC\C=C\C(C)=O D91847 [0,1,1,0,0,0|1,0,1]=4 145 B8R0.7 CCC\C=C/CC(=O)O D90865 [0,1,1,0,0,0|0,0,1]=3 146 B8R0.7 NCCCNCC(=O)O D88391 [0,1,1,0,0,0|1,0,0]=3 147 B8R0.28 CC(=O)CCOC(C)C D91116 [0,1,1,0,0,0|2,0,0]=4 148 B8R0.28 CC(C)CCCC(=O)O D91448 [0,1,1,0,0,0|0,0,0]=2 149 B8R0.28 CC(C)CCC[C@H](C)O D91384 [0,1,1,0,0,0|1,0,1]=4 150 B8R0.22 CCC[C@@H](CC=O)SC A10718 [0,1,1,0,0,0|2,0,0]=4 151 B8R1.7 CC(C)[C@@H]1CCCN1 P10190 [1,1,0,0,0,0|1,0,1]=4 152 B8R1.8 CNC[C@H]1CCOC1 P10682 [1,1,0,0,0,0|2,0,0]=4 153 B8R1.8 COC[C@H]1CCCN1 11151 [1,1,0,0,0,0|1,0,1]=4 154 B8R1.18 C=C1C[C@H](C)OC1=O D91504 [1,1,0,0,0,0|0,0,1]=3 155 B10R1.95 CCN[C@H]1CCS(=O)(=O)C1 AT13052 [0,2,0,0,0,0|2,0,0]=4 156 B10R1.34 O=C1O[C@@H](CO)[C@@H](O)[C@@H]1O H10214 [0,2,0,0,0,0|1,0,0]=3 157 B10R1.34 O=C1O[C@H](CO)[C@H](O)[C@@H]1O C14063 [0,2,0,0,0,0|1,0,0]=3 158 B10R1.55 CC(C)(C)[C@@H]1COC(=O)N1 AT13636 [0,2,0,0,0,0|2,0,0]=4 159 B10R1.55 O=C1CC[C@@H](C(F)(F)F)N1 W19233 [0,2,0,0,0,0|2,0,0]=4 160 B8R1.4 CC1CCOC(C)O1 D89707 [0,0,1,1,0,0|0,0,2]=4 161 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [0,0,1,1,0,0|1,0,0]=3 162 B8R1.3 CN1CCC(=O)CC1 A51169 [0,0,1,1,0,0|2,0,0]=4 163 B8R1.3 C[C@H]1CC[C@@H](O)CC1 D91323 [0,0,1,1,0,0|1,0,1]=4 164 B8R1.3 NC1CCC(O)CC1 AB1056 [0,0,1,1,0,0|1,0,1]=4 165 B8R1.3 N[C@H]1CC[C@@H](O)CC1 N11961 [0,0,1,1,0,0|1,0,1]=4 166 B8R1.5 C[C@@H]1CCCC[C@@H]1O D91322 [0,0,1,1,0,0|1,0,1]=4 167 B8R1.5 C[C@H]1CCCC[C@@H]1O T72898 [0,0,1,1,0,0|1,0,1]=4 168 B8R1.22 O=C1CCCCCC1 D89253 [0,0,1,1,0,0|1,0,0]=3 169 B8R1.22 O=C1CCOCCO1 T70817 [0,0,1,1,0,0|1,0,0]=3 170 B8R1.38 CNC(=O)C1CCC1 D76479 [0,0,1,1,0,0|2,0,0]=4 171 B8R2.34 C1CC2CCC1C2 D91724 [1,0,0,1,0,0|1,0,1]=4 172 B8R2.34 C1OC2CNC1C2 P17264 [1,0,0,1,0,0|1,0,1]=4 173 B10R2.178 O=C1CC[C@@H]2CO[C@H]1O2 AT22559 [0,0,0,1,0,1|1,0,0]=3 174 B10R2.335 O=S1OCC2(CC2)CO1 70423 [0,0,0,1,0,1|2,0,0]=4 175 B10R2.71 O=C1CC2CCC(C1)N2 39147 [0,0,0,1,0,1|1,0,0]=3 176 B10R2.71 O=C1C[C@@H]2CC[C@H](C1)N2 78450 [0,0,0,1,0,1|1,0,0]=3 177 B6R0.3 C=C(C)[C@@H](C)CC T70795 [0,0,1,0,1,0|1,0,0]=3 178 B6R0.3 CCC(C)C(C)O D91394 [0,0,1,0,1,0|0,0,2]=4 179 B6R0.3 CC[C@H](C)C(C)=O 29434 [0,0,1,0,1,0|0,0,0]=2 180 B6R0.3 CC[C@H](C)C(C)C D89715 [0,0,1,0,1,0|1,0,1]=4 181 B6R0.3 CC[C@H](Cl)C(=O)O T70777 [0,0,1,0,1,0|2,0,0]=4 182 B6R0.3 CC[C@H](Cl)C(=O)O T71033 [0,0,1,0,1,0|2,0,0]=4 183 B6R0.3 CC[C@H](N)C(=O)O 25311 [0,0,1,0,1,0|2,0,0]=4 184 B6R0.3 CC[C@H](N)C(N)=O 51886 [0,0,1,0,1,0|2,0,0]=4 185 B6R0.3 CC[C@H](N)C(N)=O I10148 [0,0,1,0,1,0|2,0,0]=4 186 B6R0.3 CC[C@H](O)C(=O)[O-] D90908 [0,0,1,0,1,0|2,0,0]=4 187 B6R0.3 CC[C@H](S)C(C)=O D91570 [0,0,1,0,1,0|1,0,0]=3 188 B6R0.3 CN[C@@H](C)C(=O)O AT16587 [0,0,1,0,1,0|2,0,0]=4 189 B6R0.3 CN[C@@H](C)C(=O)O FD21048 [0,0,1,0,1,0|2,0,0]=4 190 B6R0.3 CS[C@@H](C)C(C)=O D91444 [0,0,1,0,1,0|1,0,0]=3 191 B6R0.3 C\C=C(\C)C(C)=O D91447 [0,0,1,0,1,0|0,0,2]=4