0 B5R0.2 CCCSSC T39668 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.2 NCCCCN T22213 [0,0,0,0,0,0|3,0,1]=4 2 B4R0.2 CCNCC T31448 [1,0,0,0,0,0|2,0,1]=4 3 B4R0.2 CCNCC T9038 [1,0,0,0,0,0|2,0,1]=4 4 B4R0.2 CNCCO TN2779 [1,0,0,0,0,0|1,0,1]=3 5 B4R0.2 CSCC=C T5579 [1,0,0,0,0,0|0,0,1]=2 6 B4R0.2 CSSSC T8034 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.2 NCCC#N T13475 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.2 OCCCO T40585 [1,0,0,0,0,0|0,1,2]=4 9 B6R0.1 O[C@@H](CC#N)C=C T25275 [0,1,0,0,0,0|3,0,0]=4 10 B6R0.4 CC(C)CCC=O T20931 [0,1,0,0,0,0|1,0,0]=2 11 B6R0.4 CCOCC(O)=O T37501 [0,1,0,0,0,0|2,0,0]=3 12 B6R0.4 COCCC(O)=O T20899 [0,1,0,0,0,0|0,1,0]=2 13 B6R0.4 CSCCC(O)=O T5285 [0,1,0,0,0,0|0,0,0]=1 14 B6R0.4 NCCCC(O)=O T0508 [0,1,0,0,0,0|2,0,0]=3 15 B6R0.4 OC(=O)CCC#C T0580 [0,1,0,0,0,0|1,0,1]=3 16 B6R0.4 OC(=O)CCC=C T8032 [0,1,0,0,0,0|1,0,1]=3 17 B6R0.4 OC(=O)CNC=O T4741 [0,1,0,0,0,0|3,0,0]=4 18 B6R0.4 [O-]C(=O)CCC#C T13893 [0,1,0,0,0,0|1,0,1]=3 19 B6R0.6 CCC/C=C/C=O T8099 [0,1,0,0,0,0|1,0,1]=3 20 B6R0.6 CCC/C=C/CO TN5162 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.6 CCCCCCO TN6891 [0,1,0,0,0,0|1,0,2]=4 22 B6R0.6 CCCCN=C=S TN6757 [0,1,0,0,0,0|1,1,1]=4 23 B6R0.6 ClCCCCC#N T20456 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.6 NCCCCCN T4895 [0,1,0,0,0,0|2,0,1]=4 25 B6R1.1 C1CSCSC1 T19081 [0,0,0,1,0,0|0,1,1]=3 26 B6R1.2 CN1CCCC1 T8029 [0,0,0,1,0,0|2,0,1]=4 27 B6R1.2 N=C1CCCS1 T19958 [0,0,0,1,0,0|3,0,0]=4 28 B6R1.2 O=C1CCSC1 T37630 [0,0,0,1,0,0|0,0,0]=1 29 B6R1.2 O=C1NCCN1 T0630 [0,0,0,1,0,0|3,0,0]=4 30 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,1]=4 31 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,0,0]=3 32 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,0,0]=3 33 B5R0.1 C/C=C/C(O)=O T5301 [1,1,0,0,0,0|0,0,2]=4 34 B5R0.1 CCCC([O-])=O T1393 [1,1,0,0,0,0|0,0,0]=2 35 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,0]=3 36 B5R0.1 CCSC(N)=N T22761 [1,1,0,0,0,0|2,0,0]=4 37 B5R0.1 CN(C)CC=O T19099 [1,1,0,0,0,0|1,0,0]=3 38 B5R0.1 CN(C)CC=O T19100 [1,1,0,0,0,0|1,0,0]=3 39 B5R0.1 CNCC(O)=O T6975 [1,1,0,0,0,0|1,0,0]=3 40 B5R0.1 C[C@@H](CCO)O T9257 [1,1,0,0,0,0|0,0,2]=4 41 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,0,2]=4 42 B5R0.1 NC(=O)CC#N T20453 [1,1,0,0,0,0|1,0,1]=4 43 B5R0.1 NCCC(O)=O T0627 [1,1,0,0,0,0|1,0,0]=3 44 B5R0.1 NCCP(O)=O TN2749 [1,1,0,0,0,0|2,0,0]=4 45 B5R0.1 NCCS(O)=O T5225 [1,1,0,0,0,0|2,0,0]=4 46 B5R0.1 NOCC(O)=O T29033 [1,1,0,0,0,0|1,1,0]=4 47 B5R0.1 NOCC(O)=O T5880 [1,1,0,0,0,0|1,1,0]=4 48 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,0]=2 49 B5R0.3 CCC(O)C=C TN6958 [1,1,0,0,0,0|1,0,0]=3 50 B5R0.3 OCC(O)C=O T4918 [1,1,0,0,0,0|0,1,0]=3 51 B5R0.3 OCC(S)CS T0781 [1,1,0,0,0,0|0,0,2]=4 52 B7R0.2 CC(C)C[C@H](N)C=O T25675 [0,2,0,0,0,0|1,0,0]=3 53 B7R0.2 CCC(C)CC(O)=O T19122 [0,2,0,0,0,0|1,0,0]=3 54 B7R0.2 CCC(O)CC(O)=O T19121 [0,2,0,0,0,0|1,0,0]=3 55 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|0,1,1]=4 56 B7R0.2 NCC(O)CC(O)=O T0028 [0,2,0,0,0,0|2,0,0]=4 57 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,2,0,0,0,0|2,0,0]=4 58 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [0,2,0,0,0,0|2,0,0]=4 59 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|2,0,0]=4 60 B7R0.5 C#CCC(C(=O)O)N T20129 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.5 CC(CC=C)C(O)=O T8058 [0,2,0,0,0,0|1,0,1]=4 62 B7R0.5 CCCC(=O)C(O)=O T13484 [0,2,0,0,0,0|1,0,1]=4 63 B7R0.5 CCCC(C)C(O)=O T5685 [0,2,0,0,0,0|1,0,0]=3 64 B7R0.5 CCCC(N)C(O)=O T11054 [0,2,0,0,0,0|1,0,0]=3 65 B7R0.5 CCC[C@H](N)C(O)=O T4788 [0,2,0,0,0,0|1,0,0]=3 66 B7R0.5 CNCC(N)C([O-])=O T33346 [0,2,0,0,0,0|1,0,0]=3 67 B7R0.5 CSC[C@H](N)C(O)=O T8072 [0,2,0,0,0,0|0,0,0]=2 68 B7R0.5 C[Se]C[C@H](N)C(O)=O T7727 [0,2,0,0,0,0|0,1,0]=3 69 B7R0.5 NC(CC=C)C(O)=O T25052 [0,2,0,0,0,0|1,0,1]=4 70 B7R0.5 NC(CCS)C(O)=O T4863 [0,2,0,0,0,0|2,0,0]=4 71 B7R0.5 NCC[C@H](N)C(O)=O T7595 [0,2,0,0,0,0|2,0,0]=4 72 B7R0.5 N[C@@H](CC#N)C(O)=O T13576 [0,2,0,0,0,0|2,0,0]=4 73 B7R0.5 N[C@@H](CC=C)C(O)=O T37190 [0,2,0,0,0,0|1,0,1]=4 74 B7R0.5 N[C@@H](CCO)C(O)=O T4757 [0,2,0,0,0,0|2,0,0]=4 75 B7R0.5 N[C@@H](CCS)C(O)=O T19392 [0,2,0,0,0,0|2,0,0]=4 76 B7R0.5 N[C@@H](CNC)C(O)=O T22911 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.5 N[C@@H](CSS)C(O)=O T26269 [0,2,0,0,0,0|1,0,0]=3 78 B7R0.10 OC[C@@H](O)[C@@H](O)C=O T19828 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.10 OC[C@H](O)[C@H](O)C=O T20229 [0,2,0,0,0,0|2,0,0]=4 80 B7R0.4 NCCCCC(O)=O T5089 [0,2,0,0,0,0|1,0,0]=3 81 B7R0.4 OC(=O)COCCBr T14786 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.6 CC(=O)CCC(O)=O T5551 [0,2,0,0,0,0|1,0,0]=3 83 B7R0.6 CC(=O)NCC(O)=O T4822 [0,2,0,0,0,0|2,0,0]=4 84 B7R0.6 CC(C)CCC(O)=O T19138 [0,2,0,0,0,0|1,0,0]=3 85 B7R0.6 OC(=O)CCC(O)=O T2719 [0,2,0,0,0,0|2,0,0]=4 86 B7R0.6 OC(=O)CC[N+]([O-])=O T3009 [0,2,0,0,0,0|2,0,0]=4 87 B7R0.6 [O-]C(=O)CCC([O-])=O T8073 [0,2,0,0,0,0|2,0,0]=4 88 B7R0.1 C=CCSSCC=C TN1576 [0,2,0,0,0,0|2,0,0]=4 89 B7R0.1 CSCCCN=C=S T7873 [0,2,0,0,0,0|0,1,1]=4 90 B5R1.1 C1CC=CO1 T0654 [1,0,0,1,0,0|0,0,2]=4 91 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,1,0]=4 92 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,1,0]=4 93 B5R1.3 N#CC1CC1 T0536 [1,0,0,1,0,0|1,0,1]=4 94 B7R1.2 CC1=CCC(=O)O1 T7995 [0,1,0,1,0,0|1,0,1]=4 95 B7R1.2 O=C1CCC(=O)O1 T18723 [0,1,0,1,0,0|2,0,0]=4 96 B7R1.2 OC1CCC(=O)N1 TN3117 [0,1,0,1,0,0|2,0,0]=4 97 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|1,0,0]=3 98 B7R1.3 O=C1NCCC=C1 TN3081 [0,1,0,1,0,0|1,0,1]=4 99 B7R1.3 O=C1OCCCO1 T21150 [0,1,0,1,0,0|2,0,0]=4 100 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|1,0,1]=4 101 B7R1.4 CC1OCCC1=O T8050 [0,1,0,1,0,0|0,1,0]=3 102 B7R1.4 CN1CCCC1=O T5851 [0,1,0,1,0,0|1,0,0]=3 103 B7R1.4 Cn1sccc1=O T19774 [0,1,0,1,0,0|0,0,2]=4 104 B7R1.4 Cn1sccc1=O T28029 [0,1,0,1,0,0|0,0,2]=4 105 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|2,0,0]=4 106 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|1,1,0]=4 107 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|2,0,0]=4 108 B7R1.4 [C@H]1(N)CONC1=O T0710 [0,1,0,1,0,0|1,1,0]=4 109 B7R1.18 OC(=O)C1CCN1 T8100 [0,1,0,1,0,0|2,0,0]=4 110 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,1,0,1,0,0|2,0,0]=4