0 B6R0.1 COC(=O)CCN T8097 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.1 O[C@@H](CC#N)C=C T25275 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.1 CCCC([O-])=O T1393 [1,0,0,0,0,0|1,0,2]=4 3 B5R0.1 CNCC(O)=O T6975 [1,0,0,0,0,0|2,0,1]=4 4 B5R0.1 C[C@@H](CCO)O T9257 [1,0,0,0,0,0|1,0,0]=2 5 B5R0.1 C[C@@H](O)CCO T19538 [1,0,0,0,0,0|1,0,0]=2 6 B5R0.1 NCCC(O)=O T0627 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.1 NCCP(O)=O TN2749 [1,0,0,0,0,0|3,0,0]=4 8 B5R0.1 NCCS(O)=O T5225 [1,0,0,0,0,0|3,0,0]=4 9 B5R0.2 CCCSSC T39668 [1,0,0,0,0,0|2,0,0]=3 10 B5R0.2 NCCCCN T22213 [1,0,0,0,0,0|2,0,0]=3 11 B5R0.3 CC(CCl)CCl T31230 [1,0,0,0,0,0|3,0,0]=4 12 B5R0.3 CCC(C)C=O T5090 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.3 CCC(O)C=C TN6958 [1,0,0,0,0,0|0,0,2]=3 14 B5R0.3 NC[C@@H](O)CCl T21259 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.3 OCC(O)C=O T4918 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.3 OCC(O)CO T4776 [1,0,0,0,0,0|2,0,0]=3 17 B5R0.3 OCC(S)CS T0781 [1,0,0,0,0,0|2,1,0]=4 18 B7R0.2 CC(C)C[C@H](N)C=O T25675 [0,1,0,0,0,0|2,0,1]=4 19 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,1,0,0,0,0|2,0,0]=3 20 B7R0.2 CCC(C)CC(O)=O T19122 [0,1,0,0,0,0|2,0,1]=4 21 B7R0.2 CCC(O)CC(O)=O T19121 [0,1,0,0,0,0|1,0,1]=3 22 B7R0.2 NCC(O)CC(O)=O T0028 [0,1,0,0,0,0|2,0,1]=4 23 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,1,0,0,0,0|2,0,1]=4 24 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [0,1,0,0,0,0|2,0,1]=4 25 B7R0.3 COC(=O)CCCN T22364 [0,1,0,0,0,0|1,0,2]=4 26 B7R0.5 CCCC(C)C(O)=O T5685 [0,1,0,0,0,0|2,0,1]=4 27 B7R0.5 CCCC(N)C(O)=O T11054 [0,1,0,0,0,0|2,0,1]=4 28 B7R0.5 CCC[C@H](N)C(O)=O T4788 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.10 CCC(O)C(=O)CC T20376 [0,1,0,0,0,0|0,0,1]=2 30 B7R0.10 OC[C@@H](O)[C@@H](O)C=O T19828 [0,1,0,0,0,0|2,0,1]=4 31 B7R0.10 OC[C@@H](O)[C@H](O)CO T10942 [0,1,0,0,0,0|2,0,0]=3 32 B7R0.10 OC[C@H](O)[C@@H](O)CO T5218 [0,1,0,0,0,0|2,0,0]=3 33 B7R0.10 OC[C@H](O)[C@H](O)C=O T20229 [0,1,0,0,0,0|2,0,1]=4 34 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,1,0,0,0,0|2,0,0]=3 35 B7R0.10 O[C@@H](CS)[C@@H](O)CS T20224 [0,1,0,0,0,0|2,0,0]=3 36 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,1,0,0,0,0|2,0,0]=3 37 B7R0.10 O[C@@H](CS)[C@H](O)CS T19299 [0,1,0,0,0,0|2,0,0]=3 38 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,1,0,0|2,0,1]=4 39 B7R1.3 CC1CCOCO1 T21291 [0,0,0,1,0,0|3,0,0]=4 40 B7R1.3 NN1CCCCC1 T0533 [0,0,0,1,0,0|2,0,0]=3 41 B7R1.3 O=C1CCCCO1 T4821 [0,0,0,1,0,0|1,0,2]=4 42 B7R1.4 CC1OCCC1=O T8050 [0,0,0,1,0,0|1,0,2]=4 43 B7R1.4 CN1CCCC1=O T5851 [0,0,0,1,0,0|1,0,2]=4 44 B4R0.1 CC(N)CO T27792 [2,0,0,0,0,0|2,0,0]=4 45 B4R0.1 C[C@H](O)CO T12810 [2,0,0,0,0,0|1,0,0]=3 46 B4R0.2 CCNCC T31448 [2,0,0,0,0,0|1,0,0]=3 47 B4R0.2 CCNCC T9038 [2,0,0,0,0,0|1,0,0]=3 48 B4R0.2 CNCCO TN2779 [2,0,0,0,0,0|1,0,0]=3 49 B4R0.2 OCCCO T40585 [2,0,0,0,0,0|1,0,0]=3 50 B6R0.2 CC(C)CC(O)=O T5609 [1,1,0,0,0,0|1,0,1]=4 51 B6R0.2 CC(CC(O)=O)N TN6756 [1,1,0,0,0,0|1,0,1]=4 52 B6R0.2 CC(O)CC(O)=O T4947 [1,1,0,0,0,0|1,0,1]=4 53 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,1,0,0,0,0|1,0,1]=4 54 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,1,0,0,0,0|1,0,1]=4 55 B6R0.3 CCC(N)C(O)=O TN6936 [1,1,0,0,0,0|1,0,1]=4 56 B6R0.3 CC[C@@H](N)C(O)=O T19302 [1,1,0,0,0,0|1,0,1]=4 57 B6R0.3 CC[C@H](N)C(O)=O T5306 [1,1,0,0,0,0|1,0,1]=4 58 B6R0.4 CC(C)CCC=O T20931 [1,1,0,0,0,0|1,0,1]=4 59 B6R0.4 CCOCC(O)=O T37501 [1,1,0,0,0,0|1,0,1]=4 60 B6R0.4 COCCC(O)=O T20899 [1,1,0,0,0,0|1,0,1]=4 61 B6R0.4 CSCCC(O)=O T5285 [1,1,0,0,0,0|1,0,1]=4 62 B6R0.4 NCCCC(O)=O T0508 [1,1,0,0,0,0|1,0,1]=4 63 B6R0.6 CC/C=C\CCO T22295 [1,1,0,0,0,0|0,0,2]=4 64 B6R0.6 CCC/C=C/CO TN5162 [1,1,0,0,0,0|0,0,2]=4 65 B6R0.6 CCCCCCO TN6891 [1,1,0,0,0,0|0,0,0]=2 66 B6R0.6 CCCCN=C=S TN6757 [1,1,0,0,0,0|1,0,1]=4 67 B6R0.6 ClCCCCC#N T20456 [1,1,0,0,0,0|1,0,1]=4 68 B6R0.6 ClCCNCCCl T0565 [1,1,0,0,0,0|2,0,0]=4 69 B6R0.6 NCCCCCN T4895 [1,1,0,0,0,0|1,0,0]=3 70 B6R0.6 NCCOCCN T14009 [1,1,0,0,0,0|2,0,0]=4 71 B6R0.6 OCCOCCBr T14787 [1,1,0,0,0,0|2,0,0]=4 72 B6R0.6 OCCOCCO T21019 [1,1,0,0,0,0|2,0,0]=4 73 B6R0.9 CCN(CC)C=O T20367 [1,1,0,0,0,0|1,0,1]=4 74 B6R0.9 CCN(CC)N=O T35455 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.5 CCOC(=O)CC(C)O T19314 [0,2,0,0,0,0|0,0,2]=4 76 B8R0.19 CCC(C)CC(=O)CC TN3128 [0,2,0,0,0,0|1,0,0]=3 77 B8R0.23 CC(C)C[C@@H](O)C(O)=O T19539 [0,2,0,0,0,0|1,0,1]=4 78 B8R0.23 CC(C)C[C@H](O)C(O)=O T5294 [0,2,0,0,0,0|1,0,1]=4 79 B8R0.24 CP(O)(=O)C[C@H](O)CN T26991 [0,2,0,0,0,0|2,0,0]=4 80 B8R0.3 OC[C@@H](O)[C@@H](O)CC=O T4818 [0,2,0,0,0,0|1,0,1]=4 81 B8R0.6 CCCCCC(O)CC TN1267 [0,2,0,0,0,0|0,0,0]=2 82 B8R0.6 NCCCCC(N)CS T33070 [0,2,0,0,0,0|2,0,0]=4 83 B8R0.8 CCCCC(O)C(O)=O T5224 [0,2,0,0,0,0|1,0,1]=4 84 B8R0.8 CSCCC(O)C(O)=O T20705 [0,2,0,0,0,0|1,0,1]=4 85 B8R0.8 CSCCC(O)C([O-])=O T5082 [0,2,0,0,0,0|1,0,1]=4 86 B8R0.11 CCN(CC)CCCO T40709 [0,2,0,0,0,0|2,0,0]=4 87 B8R0.25 CCP(O)(=O)CCCN T22647 [0,2,0,0,0,0|1,0,0]=3 88 B8R0.30 CCCS(=O)(=O)CCC T31522 [0,2,0,0,0,0|1,0,1]=4 89 B8R0.30 CCOP(O)(=O)OCC T7192 [0,2,0,0,0,0|2,0,0]=4 90 B8R0.13 C[C@](O)(CO)[C@H](O)CO TN2379 [0,2,0,0,0,0|2,0,0]=4 91 B6R1.2 CN1CCCC1 T8029 [1,0,0,1,0,0|2,0,0]=4 92 B6R1.1 C1CSCSC1 T19081 [1,0,0,1,0,0|2,0,0]=4 93 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,1,0,0|0,0,1]=3 94 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,1,0,0|0,0,2]=4 95 B8R1.1 OC[C@H]1CC[C@H](O)C1 TN2950 [0,1,0,1,0,0|0,0,0]=2 96 B8R1.4 CC1CCCC(C)N1 T1007 [0,1,0,1,0,0|1,0,0]=3 97 B8R1.4 CC1CCN=C(N)C1 T21700 [0,1,0,1,0,0|1,0,1]=4 98 B8R1.4 CC1CCOC(C)O1 T21290 [0,1,0,1,0,0|2,0,0]=4 99 B8R1.3 OC1COC(O)CO1 T4748 [0,1,0,1,0,0|2,0,0]=4 100 B8R1.5 CC1CCCCC1=O T36789 [0,1,0,1,0,0|0,0,2]=4 101 B8R1.5 N[C@@H]1CCCC[C@H]1N T0164 [0,1,0,1,0,0|1,0,0]=3 102 B8R1.5 O[C@@H]1CCCC[C@H]1O T4763 [0,1,0,1,0,0|0,0,0]=2 103 B8R1.5 O[C@H]1CCCC[C@H]1O TN6922 [0,1,0,1,0,0|0,0,0]=2 104 B8R1.22 O=C1CCCCCN1 T20386 [0,1,0,1,0,0|0,0,2]=4 105 B8R1.22 O=C1NCCCCC1 T20195 [0,1,0,1,0,0|0,0,2]=4 106 B8R1.22 O=C1NCCCCC1 T32363 [0,1,0,1,0,0|0,0,2]=4