0 B6R0.1 COC(=O)CCN T8097 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.1 N#CCC(=O)NN T0704 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.1 CCCC(=O)[O-] T1393 [1,0,0,0,0,0|1,0,1]=3 3 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|3,0,0]=4 4 B5R0.1 CNCC(=O)O T6975 [1,0,0,0,0,0|1,0,0]=2 5 B5R0.1 C\C=C\C(=O)O T5301 [1,0,0,0,0,0|1,0,1]=3 6 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|2,0,0]=3 7 B5R0.1 NCCS(=O)O T5225 [1,0,0,0,0,0|3,0,0]=4 8 B5R0.1 NOCC(=O)O T5880 [1,0,0,0,0,0|1,1,0]=3 9 B5R0.3 O=C(O[Na])O[Na] T22426 [1,0,0,0,0,0|2,1,0]=4 10 B7R0.2 CC(=O)CC(=O)O[Na] T13528 [0,1,0,0,0,0|2,0,0]=3 11 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|1,0,0]=2 12 B7R0.3 COC(=O)CCCN T22364 [0,1,0,0,0,0|1,0,0]=2 13 B7R0.5 CCCC(=O)C(=O)O T13484 [0,1,0,0,0,0|3,0,0]=4 14 B7R0.10 COC(=O)[C@@H](N)CS T1547 [0,1,0,0,0,0|2,0,0]=3 15 B7R1.3 O=C1CCCCO1 T4821 [0,0,0,1,0,0|1,0,0]=2 16 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|0,1,1]=4 17 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|1,1,0]=4 18 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|1,0,0]=3 19 B4R0.1 CSC(=N)N T22419 [2,0,0,0,0,0|2,0,0]=4 20 B4R0.1 NCC(=O)O T2O2728 [2,0,0,0,0,0|1,0,0]=3 21 B4R0.1 NCC(=O)[O-] T4505 [2,0,0,0,0,0|1,0,1]=4 22 B4R0.1 NCC(=O)[O-] T4512 [2,0,0,0,0,0|1,0,1]=4 23 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|2,0,0]=4 24 B4R0.1 O=C(O)CO T5985 [2,0,0,0,0,0|0,1,0]=3 25 B4R0.1 O=C([O-])CS T8530 [2,0,0,0,0,0|0,0,1]=3 26 B4R0.1 O=C([O-])C[O-] T2410 [2,0,0,0,0,0|0,1,1]=4 27 B4R0.1 O=CC(=O)O T16356 [2,0,0,0,0,0|0,1,1]=4 28 B4R0.1 O=CC(=O)O T4843 [2,0,0,0,0,0|0,1,1]=4 29 B4R0.2 CSSSC T8034 [2,0,0,0,0,0|1,1,0]=4 30 B6R0.2 CC(=O)CC(=O)[O-] T4854 [1,1,0,0,0,0|1,0,1]=4 31 B6R0.2 CC(C)=CC(=O)O T5305 [1,1,0,0,0,0|1,0,1]=4 32 B6R0.2 CC(C)CC(=O)O T5609 [1,1,0,0,0,0|1,0,0]=3 33 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|2,0,0]=4 34 B6R0.2 CC(O)CC(=O)O T4947 [1,1,0,0,0,0|1,0,0]=3 35 B6R0.2 CN(C)CC(=O)O T4120 [1,1,0,0,0,0|1,0,0]=3 36 B6R0.2 C[C@@H](O)CC(=O)O T5248 [1,1,0,0,0,0|1,0,0]=3 37 B6R0.2 C[C@H](O)CC(=O)O T13979 [1,1,0,0,0,0|1,0,0]=3 38 B6R0.2 O=C(O)CC(=O)O T5291 [1,1,0,0,0,0|2,0,0]=4 39 B6R0.3 CC(CN)C(=O)O T4887 [1,1,0,0,0,0|2,0,0]=4 40 B6R0.3 CC(CO)C(=O)O T19619 [1,1,0,0,0,0|2,0,0]=4 41 B6R0.3 CCC(=O)C(=O)O T5060 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.3 CCC(O)C(=O)[O-] T4738 [1,1,0,0,0,0|1,0,1]=4 43 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,1,0,0,0,0|1,0,0]=3 44 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,1,0,0,0,0|1,0,0]=3 45 B6R0.3 C[C@@H](CN)C(=O)O T7357 [1,1,0,0,0,0|2,0,0]=4 46 B6R0.3 C\C=C(/C)C(=O)O T5542 [1,1,0,0,0,0|1,0,1]=4 47 B6R0.3 C\C=C(\C)C(=O)O T3328 [1,1,0,0,0,0|1,0,1]=4 48 B6R0.3 NC(CO)C(=O)O T8363 [1,1,0,0,0,0|2,0,0]=4 49 B6R0.3 NC(CS)C(=O)O T8141 [1,1,0,0,0,0|2,0,0]=4 50 B6R0.3 NCC(N)C(=O)O T4755 [1,1,0,0,0,0|2,0,0]=4 51 B6R0.3 NC[C@H](N)C(=O)O T5978 [1,1,0,0,0,0|2,0,0]=4 52 B6R0.3 NC[C@H](N)C(=O)O T7335 [1,1,0,0,0,0|2,0,0]=4 53 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [1,1,0,0,0,0|2,0,0]=4 54 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [1,1,0,0,0,0|2,0,0]=4 55 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [1,1,0,0,0,0|2,0,0]=4 56 B6R0.3 N[C@H](CO)C(=O)O T8394 [1,1,0,0,0,0|2,0,0]=4 57 B6R0.4 C#CCCC(=O)O T0580 [1,1,0,0,0,0|1,0,1]=4 58 B6R0.4 CSCCC(=O)O T5285 [1,1,0,0,0,0|0,0,0]=2 59 B6R0.4 NCCCC(=O)O T0508 [1,1,0,0,0,0|1,0,0]=3 60 B6R0.4 NC\C=C\C(=O)O T23414 [1,1,0,0,0,0|1,0,1]=4 61 B6R0.4 O=C(O)\C=C\CO T23473 [1,1,0,0,0,0|1,0,1]=4 62 B6R0.4 O=CNCC(=O)O T4741 [1,1,0,0,0,0|1,0,1]=4 63 B6R0.6 COCCCCO T7022 [1,1,0,0,0,0|1,0,1]=4 64 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,2,0,0,0,0|2,0,0]=4 65 B8R0.5 CCOC(=O)CC(=O)[O-] T22328 [0,2,0,0,0,0|2,0,0]=4 66 B8R0.19 COC(=O)CC(=O)OC T5695 [0,2,0,0,0,0|0,1,0]=3 67 B8R1.11 CCN1CCCC1=O T13823 [0,1,0,1,0,0|2,0,0]=4