0 B7R0.10 CCC(=O)\C(C)=N\O D86364 [0,0,0,0,0,0|1,1,2]=4 1 B7R0.10 CCC(C)C(C)CC D89816 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.10 CC[C@@H](C)[C@@H](N)CO 28877 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.10 OC(CCl)C(O)CCl D90188 [0,0,0,0,0,0|3,1,0]=4 4 B7R0.10 OCC(Br)C(Br)CO F16799 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.10 O[C@@H](CS)[C@@H](O)CS D97824 [0,0,0,0,0,0|2,2,0]=4 6 B7R0.10 O[C@H](CCl)[C@@H](O)CCl D90186 [0,0,0,0,0,0|3,1,0]=4 7 B6R0.1 C#CC[C@@H](O)CC D90880 [1,0,0,0,0,0|1,1,1]=4 8 B6R0.1 C#C[C@@H](O)CCC D90806 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.1 C=CC[C@@H](C)CC D91307 [1,0,0,0,0,0|1,0,2]=4 10 B6R0.1 CCC[C@@H](C)CC D91320 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.1 CCC[C@@H](O)CC F16582 [1,0,0,0,0,0|1,1,0]=3 12 B6R0.1 CCC[C@H](N)CO A10465 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.1 CCC[C@H](N)CO A10469 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.1 CCC\C(N)=N\O F10437 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.1 CCO[C@@H](Cl)CCl D89636 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.1 CC[C@H](C)CCO D91364 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.1 CC[C@H](C)CCO T72450 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.1 CC[S@](=O)CCCl D80955 [1,0,0,0,0,0|2,1,0]=4 19 B6R0.1 COC[C@H](C)OC D90270 [1,0,0,0,0,0|3,0,0]=4 20 B6R0.1 C[C@H](CO)CCN T71428 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.1 C\C=C\[C@@H](C)CC D91310 [1,0,0,0,0,0|1,0,2]=4 22 B6R0.1 ClC[C@@H](Cl)CCBr D88839 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.3 C=C(C)[C@@H](C)CC T70795 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.3 CC(O)C(O)CO D88714 [1,0,0,0,0,0|1,1,0]=3 25 B6R0.3 CCC(=O)C(C)C 29430 [1,0,0,0,0,0|0,1,1]=3 26 B6R0.3 CCC(=O)[C@H](C)S D91606 [1,0,0,0,0,0|0,2,1]=4 27 B6R0.3 CCC(C)C(C)O D91394 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.3 CC[C@H](C)C(C)=O 29434 [1,0,0,0,0,0|1,0,2]=4 29 B6R0.3 CC[C@H](C)C(C)C D89715 [1,0,0,0,0,0|1,0,0]=2 30 B6R0.3 CC[C@H](Cl)C(=O)O T70777 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.3 CC[C@H](Cl)C(=O)O T71033 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.3 CC[C@H](N)C(=O)O 25311 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.3 CC[C@H](S)C(C)=O D91570 [1,0,0,0,0,0|0,0,2]=3 34 B6R0.3 CN[C@@H](C)C(C)C D77563 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.3 COC(=N)C(C)C F19214 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.3 C\C=C(/C)C(C)C T70959 [1,0,0,0,0,0|1,0,2]=4 37 B8R0.3 CCCC(=O)[C@@H](C)CC D91475 [0,1,0,0,0,0|1,1,1]=4 38 B8R0.13 CCC(C)C(C)(O)CC D89962 [0,1,0,0,0,0|1,1,0]=3 39 B8R1.5 C[C@@H]1CCCC[C@@H]1O D91322 [0,0,0,1,0,0|1,1,0]=3 40 B8R1.5 C[C@H]1CCCC[C@@H]1C D89703 [0,0,0,1,0,0|2,0,0]=3 41 B8R1.5 C[C@H]1CCCC[C@@H]1O T72898 [0,0,0,1,0,0|1,1,0]=3 42 B8R1.5 Cl[C@H]1CCCC[C@@H]1Cl D90017 [0,0,0,1,0,0|3,0,0]=4 43 B8R1.5 N[C@H]1CCCC[C@H]1N C10627 [0,0,0,1,0,0|3,0,0]=4 44 B8R1.5 O=C1CCOC[C@@H]1Cl F13568 [0,0,0,1,0,0|1,1,1]=4 45 B8R1.5 O[C@H]1CCCC[C@H]1O D73189 [0,0,0,1,0,0|2,1,0]=4 46 B8R1.11 CN1CCC[C@@H]1CN 37196 [0,0,0,1,0,0|3,0,0]=4 47 B8R0.19 CCC(C)CC(O)CC D91467 [0,0,0,0,0,1|1,1,0]=3 48 B8R0.19 CCC(C)OC(C)CC D89852 [0,0,0,0,0,1|2,0,0]=3 49 B8R0.19 CCC(C)SC(C)CC F11357 [0,0,0,0,0,1|2,0,0]=3 50 B8R0.19 CC[C@H](O)C[C@@H](O)CC D97167 [0,0,0,0,0,1|2,1,0]=4 51 B5R0.1 C#CCC(C)C D91298 [2,0,0,0,0,0|0,0,2]=4 52 B5R0.1 C#CC[C@H](C)O F16209 [2,0,0,0,0,0|0,0,2]=4 53 B5R0.1 CC#CC(C)C D91299 [2,0,0,0,0,0|0,0,2]=4 54 B5R0.1 CC(C)CCCl D89213 [2,0,0,0,0,0|1,0,0]=3 55 B5R0.1 CC(C)CCI D91070 [2,0,0,0,0,0|1,0,0]=3 56 B5R0.1 CC(C)CCN D91075 [2,0,0,0,0,0|1,0,0]=3 57 B5R0.1 CC(C)CCS D91090 [2,0,0,0,0,0|1,0,0]=3 58 B5R0.1 CCC=C(C)C D91353 [2,0,0,0,0,0|0,0,2]=4 59 B5R0.1 CCOC(C)C D90509 [2,0,0,0,0,0|1,0,0]=3 60 B5R0.1 CCSC(C)C D90463 [2,0,0,0,0,0|1,0,0]=3 61 B5R0.1 CN(C)CCCl D88148 [2,0,0,0,0,0|2,0,0]=4 62 B5R0.1 CN(C)CCO A11060 [2,0,0,0,0,0|2,0,0]=4 63 B5R0.1 COC[C@H](C)N 88101 [2,0,0,0,0,0|2,0,0]=4 64 B5R0.1 COC[C@H](C)O E72455 [2,0,0,0,0,0|1,0,0]=3 65 B5R0.1 C[C@H](O)CCN C80087 [2,0,0,0,0,0|1,0,0]=3 66 B5R0.1 C\C=C\C(C)C D91327 [2,0,0,0,0,0|0,0,2]=4 67 B5R0.2 CC#CCCO D92016 [2,0,0,0,0,0|0,0,2]=4 68 B5R0.2 CCCCC#N 28441 [2,0,0,0,0,0|1,0,1]=4 69 B5R0.2 CCCCCI D91072 [2,0,0,0,0,0|1,0,0]=3 70 B5R0.2 CCCCOC D91343 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.2 CCCCSC T71148 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.2 CCCC[NH2+]C D91287 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.2 CCCOCC D90426 [2,0,0,0,0,0|2,0,0]=4 74 B5R0.2 CCCSCC H10827 [2,0,0,0,0,0|2,0,0]=4 75 B5R0.2 CCC\C=N/O D88680 [2,0,0,0,0,0|1,0,1]=4 76 B5R0.2 CCOCCBr D95434 [2,0,0,0,0,0|2,0,0]=4 77 B5R0.2 CCOCC[NH3+] D90462 [2,0,0,0,0,0|2,0,0]=4 78 B5R0.2 CC\C=C/CO 23141 [2,0,0,0,0,0|0,0,2]=4 79 B5R0.2 N#CCCCO D77639 [2,0,0,0,0,0|1,0,1]=4 80 B5R0.2 SCCCCS D88698 [2,0,0,0,0,0|1,1,0]=4 81 B5R0.3 C=C[C@@H](C)CC D91359 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.3 CC[C@H](C)CCl D89366 [2,0,0,0,0,0|1,0,0]=3 83 B5R0.3 CC[C@H](C)OC D88882 [2,0,0,0,0,0|2,0,0]=4 84 B5R0.3 CC[C@H](Cl)CCl D89631 [2,0,0,0,0,0|2,0,0]=4 85 B5R0.3 CC[C@H](S)CS D89045 [2,0,0,0,0,0|0,1,0]=3 86 B5R0.3 C[C@@H](CO)CBr D76160 [2,0,0,0,0,0|1,0,0]=3 87 B5R0.5 C=C(C)C(C)C D89792 [2,0,0,0,0,0|1,0,1]=4 88 B5R0.5 CC(=O)[C@H](C)O D93492 [2,0,0,0,0,0|0,1,1]=4 89 B5R0.5 CC(Cl)C(C)Cl D89633 [2,0,0,0,0,0|2,0,0]=4 90 B7R0.2 CC[C@H](C)CC(C)C D89783 [1,1,0,0,0,0|1,0,0]=3 91 B7R0.2 C\C(CC(C)C)=N\O D91365 [1,1,0,0,0,0|1,0,1]=4 92 B7R0.3 CCC(=O)NCCO D90897 [1,1,0,0,0,0|0,1,1]=4 93 B7R0.3 CCCC[C@@H](Br)CC D88770 [1,1,0,0,0,0|2,0,0]=4 94 B7R0.3 CCCC[C@@H](C)CC D91318 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.3 CCCN[C@@H](C)CC D88748 [1,1,0,0,0,0|1,0,0]=3 96 B7R0.3 CCC\C=C(/C)CC D91421 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.3 CC[C@H](C)CCCO T71938 [1,1,0,0,0,0|1,0,0]=3 98 B7R0.3 CC\C=C\[C@@H](C)CC T71711 [1,1,0,0,0,0|1,0,1]=4 99 B7R0.3 CSCC[C@H](N)CO A10464 [1,1,0,0,0,0|1,0,0]=3 100 B7R0.3 CSCC[C@H](N)CO F11073 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.5 CC(C)N(C)CCO F20570 [1,1,0,0,0,0|2,0,0]=4 102 B7R0.5 CCC[C@H](C)C(C)=O T72174 [1,1,0,0,0,0|0,0,2]=4 103 B7R0.5 CCC[C@H](C)C(C)C T71099 [1,1,0,0,0,0|1,0,0]=3 104 B7R0.5 CCC[C@H](N)C(=O)O 69024 [1,1,0,0,0,0|1,0,1]=4 105 B7R0.5 CCC[C@H](O)C(C)C D91474 [1,1,0,0,0,0|1,1,0]=4 106 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [1,1,0,0,0,0|1,0,1]=4 107 B7R0.7 CCCC(C)CCC D91347 [1,1,0,0,0,0|1,0,0]=3 108 B7R0.7 O=C(CCO)CCO 20750 [1,1,0,0,0,0|0,1,1]=4 109 B7R0.12 CCCC(OC)OC A11051 [1,1,0,0,0,0|2,0,0]=4 110 B7R0.12 CCN(CC)CCO D88192 [1,1,0,0,0,0|2,0,0]=4 111 B7R0.12 CCN(CC)CCO D97833 [1,1,0,0,0,0|2,0,0]=4 112 B7R0.14 CC(C)(C)[C@@H](N)CO AT12980 [1,1,0,0,0,0|2,0,0]=4 113 B7R0.15 CCC(CC)C(C)C T72698 [1,1,0,0,0,0|1,0,0]=3 114 B9R0.29 CC[C@H](C)[C@H](NC)C(=O)O AT16720 [0,2,0,0,0,0|1,0,1]=4 115 B7R1.1 CNC1CCCC1 35688 [1,0,0,1,0,0|2,0,0]=4 116 B7R1.1 NC[C@H]1CCCO1 S10918 [1,0,0,1,0,0|2,0,0]=4 117 B7R1.1 OC[C@H]1CCCN1 11149 [1,0,0,1,0,0|1,0,0]=3 118 B7R1.2 CC1=N[C@@H](C)CO1 81835 [1,0,0,1,0,0|1,0,1]=4 119 B7R1.2 CC1CCC(C)O1 D89954 [1,0,0,1,0,0|2,0,0]=4 120 B7R1.2 CC1CCC(O)C1 D76706 [1,0,0,1,0,0|1,0,0]=3 121 B7R1.3 C[C@@H]1C=CCCC1 D91429 [1,0,0,1,0,0|1,0,1]=4 122 B7R1.3 C[C@@H]1CC=CCC1 D91581 [1,0,0,1,0,0|1,0,1]=4 123 B7R1.3 C[C@H]1CCOCO1 D91290 [1,0,0,1,0,0|2,0,0]=4 124 B7R1.3 ClC1CCNCC1 F14708 [1,0,0,1,0,0|2,0,0]=4 125 B7R1.3 FC1CCCCC1 H10408 [1,0,0,1,0,0|2,0,0]=4 126 B7R1.3 F[C@H]1CCCNC1 P18988 [1,0,0,1,0,0|2,0,0]=4 127 B7R1.3 NC1CCCCC1 D89563 [1,0,0,1,0,0|2,0,0]=4 128 B7R1.3 N[C@H]1CCCNC1 C13585 [1,0,0,1,0,0|2,0,0]=4 129 B7R1.4 ClC1CCOC1Cl D89753 [1,0,0,1,0,0|2,0,0]=4 130 B7R1.4 O[C@H]1CCC[C@@H]1O F52991 [1,0,0,1,0,0|1,0,0]=3 131 B7R1.4 O[C@H]1COC[C@H]1O P15622 [1,0,0,1,0,0|2,0,0]=4 132 B7R1.6 CNCC1CCC1 F20091 [1,0,0,1,0,0|2,0,0]=4 133 B7R1.25 CC1(CN)COC1 59848 [1,0,0,1,0,0|2,0,0]=4 134 B7R1.25 NCC1(O)CCC1 F53390 [1,0,0,1,0,0|2,0,0]=4 135 B9R1.2 CCC1CCCC(C)C1 D90512 [0,0,0,1,0,1|2,0,0]=4 136 B9R1.2 CCC1CCCC(O)C1 AC6164 [0,0,0,1,0,1|1,1,0]=4 137 B9R1.69 CC1CCC(O)CC1C F20428 [0,0,0,1,0,1|1,1,0]=4 138 B9R1.3 CC1CCCC(C)C1O D89887 [0,1,0,1,0,0|1,1,0]=4 139 B9R1.3 OC1CCCC(O)C1O D89358 [0,1,0,1,0,0|1,1,0]=4 140 B9R2.39 NC1CC2CCC1C2 AT24386 [0,0,0,2,0,0|2,0,0]=4 141 B9R2.39 N[C@H]1C[C@H]2CC[C@@H]1C2 28297 [0,0,0,2,0,0|2,0,0]=4 142 B9R2.39 OC1CC2CCC1C2 AT23095 [0,0,0,2,0,0|1,1,0]=4 143 B9R2.39 O[C@H]1C[C@@H]2CC[C@H]1C2 D73283 [0,0,0,2,0,0|1,1,0]=4 144 B9R2.3 C1C[C@@H]2CNC[C@@H]2C1 H11457 [0,0,0,2,0,0|2,0,0]=4