0 B4R0.1 CC(=O)C=O T19536 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.1 CC(=O)NO T1592 [0,0,0,0,0,0|3,0,0]=3 2 B4R0.1 CC(O)CO T5619 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.1 CNC(=N)N T21215 [0,0,0,0,0,0|3,0,0]=3 4 B4R0.1 CNC(=N)N T4904 [0,0,0,0,0,0|3,0,0]=3 5 B4R0.1 COC(N)=O T2151 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 CSC(=N)N T22419 [0,0,0,0,0,0|3,0,0]=3 7 B4R0.1 C\N=[N+](\C)[O-] T13565 [0,0,0,0,0,0|3,0,1]=4 8 B4R0.1 N=C(N)NN T0358 [0,0,0,0,0,0|4,0,0]=4 9 B4R0.1 NC(=O)NO T0676 [0,0,0,0,0,0|3,0,0]=3 10 B4R0.1 NCC(=O)O T2O2728 [0,0,0,0,0,0|1,0,0]=1 11 B4R0.1 NCC(=O)[O-] T4505 [0,0,0,0,0,0|1,0,1]=2 12 B4R0.1 NCC(=O)[O-] T4512 [0,0,0,0,0,0|1,0,1]=2 13 B4R0.1 NCC(N)=O T3127 [0,0,0,0,0,0|2,0,0]=2 14 B4R0.1 NNC(N)=O T1732 [0,0,0,0,0,0|3,0,0]=3 15 B4R0.1 O=C(O)CO T5985 [0,0,0,0,0,0|1,0,0]=1 16 B4R0.1 O=C([O-])CS T8530 [0,0,0,0,0,0|1,0,1]=2 17 B4R0.1 O=C([O-])C[O-] T2410 [0,0,0,0,0,0|1,0,1]=2 18 B4R0.1 O=CC(=O)O T16356 [0,0,0,0,0,0|1,0,1]=2 19 B4R0.1 O=CC(=O)O T4843 [0,0,0,0,0,0|1,0,1]=2 20 B3R0.1 NCCO T22327 [1,0,0,0,0,0|1,0,1]=3 21 B3R0.1 NCCS T1080 [1,0,0,0,0,0|1,1,1]=4 22 B3R0.1 NCCS T6460 [1,0,0,0,0,0|1,1,1]=4 23 B3R0.2 CC(=O)[O-] T8129 [1,0,0,0,0,0|0,0,1]=2 24 B3R0.2 CC(=O)[S-] T22402 [1,0,0,0,0,0|0,1,0]=2 25 B3R0.2 CC(N)=O T7445 [1,0,0,0,0,0|1,0,0]=2 26 B3R0.2 CN(C)C T4827 [1,0,0,0,0,0|3,0,0]=4 27 B3R0.2 CS(C)=O T0341 [1,0,0,0,0,0|2,0,0]=3 28 B3R0.2 N=C(N)N T0415 [1,0,0,0,0,0|3,0,0]=4 29 B3R0.2 NC(N)=O T0738 [1,0,0,0,0,0|2,0,0]=3 30 B3R0.2 O=C([O-])[O-] T3249 [1,0,0,0,0,0|1,0,1]=3 31 B3R0.2 O=C([O-])[O-] T8131 [1,0,0,0,0,0|1,0,1]=3 32 B3R0.2 O[AlH3](O)O T13545 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.1 CC(C)=CCO T4747 [0,1,0,0,0,0|2,0,1]=4 34 B5R0.1 CCCC(=O)[O-] T1393 [0,1,0,0,0,0|0,0,1]=2 35 B5R0.1 CCOC(N)=O T0051 [0,1,0,0,0,0|1,0,0]=2 36 B5R0.1 CCSC(=N)N T22761 [0,1,0,0,0,0|2,0,0]=3 37 B5R0.1 CNCC(=O)O T6975 [0,1,0,0,0,0|0,0,0]=1 38 B5R0.1 C[C@@H](O)CCO T19538 [0,1,0,0,0,0|1,0,1]=3 39 B5R0.1 C\C=C\C(=O)O T5301 [0,1,0,0,0,0|0,0,1]=2 40 B5R0.1 NCCC(=O)O T0627 [0,1,0,0,0,0|0,0,0]=1 41 B5R0.1 NCCS(=O)O T5225 [0,1,0,0,0,0|1,0,0]=2 42 B5R0.1 NOCC(=O)O T5880 [0,1,0,0,0,0|1,0,0]=2 43 B5R0.3 CCC(C)C=O T5090 [0,1,0,0,0,0|1,0,1]=3 44 B5R0.3 O=C(O[Na])O[Na] T22426 [0,1,0,0,0,0|2,0,0]=3 45 B5R0.3 O=CC(O)CO T4918 [0,1,0,0,0,0|1,0,1]=3 46 B5R0.3 OCC(O)CO T4776 [0,1,0,0,0,0|1,0,2]=4 47 B5R0.3 OCC(S)CS T0781 [0,1,0,0,0,0|1,1,1]=4 48 B5R0.5 CC(=O)C(=O)O T4804 [0,1,0,0,0,0|0,0,1]=2 49 B5R0.5 CC(=O)C(=O)[O-] T7717 [0,1,0,0,0,0|0,0,2]=3 50 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,1,0,0,0,0|0,0,0]=1 51 B5R0.5 C[C@@H](O)C(=O)O T10943 [0,1,0,0,0,0|0,0,0]=1 52 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [0,1,0,0,0,0|0,0,1]=2 53 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,1,0,0,0,0|1,0,1]=3 54 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,1,0,0,0,0|0,0,0]=1 55 B5R0.5 C[C@H](N)C(=O)O TN1003 [0,1,0,0,0,0|0,0,0]=1 56 B5R0.5 C[C@H](O)C(=O)O T4845 [0,1,0,0,0,0|0,0,0]=1 57 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [0,1,0,0,0,0|0,0,1]=2 58 B5R0.5 O=C(O)C(=O)O T2O2680 [0,1,0,0,0,0|1,0,1]=3 59 B5R0.5 O=C(O)C(=O)O T5064 [0,1,0,0,0,0|1,0,1]=3 60 B5R0.5 O=C([O-])C(Cl)Cl T3604 [0,1,0,0,0,0|1,0,1]=3 61 B5R1.3 ClCC1CO1 T6344 [0,0,0,1,0,0|2,0,1]=4 62 B5R1.3 ClCC1CO1 T6666 [0,0,0,1,0,0|2,0,1]=4 63 B2R0.1 CNC T5309 [2,0,0,0,0,0|1,0,1]=4 64 B2R0.1 CON T21320 [2,0,0,0,0,0|2,0,0]=4 65 B2R0.1 NC=O T4767 [2,0,0,0,0,0|1,0,0]=3 66 B2R0.1 O=C[O-] T5300 [2,0,0,0,0,0|0,0,1]=3 67 B2R0.1 O=[Si]=O T0422 [2,0,0,0,0,0|0,1,1]=4 68 B4R0.3 O=P([O-])([O-])O T8127 [1,1,0,0,0,0|2,0,0]=4 69 B6R0.1 COC(=O)CCN T8097 [0,2,0,0,0,0|0,0,0]=2 70 B6R0.1 N#CCC(=O)NN T0704 [0,2,0,0,0,0|1,0,1]=4 71 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,2,0,0,0,0|1,0,0]=3 72 B6R0.2 CC(=O)CC(=O)[O-] T4854 [0,2,0,0,0,0|0,0,1]=3 73 B6R0.2 CC(C)=CC(=O)O T5305 [0,2,0,0,0,0|0,0,1]=3 74 B6R0.2 CC(C)CC(=O)O T5609 [0,2,0,0,0,0|0,0,0]=2 75 B6R0.2 CC(C)CC(N)=O T0361 [0,2,0,0,0,0|1,0,0]=3 76 B6R0.2 CC(C)SC(=N)N T23300 [0,2,0,0,0,0|2,0,0]=4 77 B6R0.2 CC(O)CC(=O)O T4947 [0,2,0,0,0,0|0,0,0]=2 78 B6R0.2 CN(C)CC(=O)O T4120 [0,2,0,0,0,0|0,0,0]=2 79 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,2,0,0,0,0|0,0,0]=2 80 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,2,0,0,0,0|0,0,0]=2 81 B6R0.2 O=C(O)CC(=O)O T5291 [0,2,0,0,0,0|0,0,1]=3 82 B6R0.3 CC(=O)\C(C)=N\O T2176 [0,2,0,0,0,0|1,0,1]=4 83 B6R0.3 CC(CN)C(=O)O T4887 [0,2,0,0,0,0|0,0,0]=2 84 B6R0.3 CC(CO)C(=O)O T19619 [0,2,0,0,0,0|0,0,0]=2 85 B6R0.3 CCC(=O)C(=O)O T5060 [0,2,0,0,0,0|0,0,0]=2 86 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,2,0,0,0,0|0,0,1]=3 87 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,2,0,0,0,0|0,0,0]=2 88 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,2,0,0,0,0|0,0,0]=2 89 B6R0.3 CN(N=O)C(N)=O T4169 [0,2,0,0,0,0|2,0,0]=4 90 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,2,0,0,0,0|0,0,0]=2 91 B6R0.3 C\C=C(/C)C(=O)O T5542 [0,2,0,0,0,0|0,0,1]=3 92 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,2,0,0,0,0|0,0,1]=3 93 B6R0.3 NC(CO)C(=O)O T8363 [0,2,0,0,0,0|0,0,0]=2 94 B6R0.3 NC(CS)C(=O)O T8141 [0,2,0,0,0,0|0,0,0]=2 95 B6R0.3 NCC(N)C(=O)O T4755 [0,2,0,0,0,0|0,0,0]=2 96 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,2,0,0,0,0|0,0,0]=2 97 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,2,0,0,0,0|0,0,0]=2 98 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,2,0,0,0,0|0,0,0]=2 99 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,2,0,0,0,0|0,0,0]=2 100 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,2,0,0,0,0|0,0,0]=2 101 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,2,0,0,0,0|0,0,0]=2 102 B6R0.3 O=C(O)C(=O)CBr T5882 [0,2,0,0,0,0|0,0,1]=3 103 B6R0.4 C#CCCC(=O)O T0580 [0,2,0,0,0,0|0,0,0]=2 104 B6R0.4 C#CCCC(=O)[O-] T13893 [0,2,0,0,0,0|0,0,1]=3 105 B6R0.4 CSCCC(=O)O T5285 [0,2,0,0,0,0|0,0,0]=2 106 B6R0.4 N=C(N)SCCN T7543 [0,2,0,0,0,0|2,0,0]=4 107 B6R0.4 NCCCC(=O)O T0508 [0,2,0,0,0,0|0,0,0]=2 108 B6R0.4 NC\C=C\C(=O)O T23414 [0,2,0,0,0,0|0,0,1]=3 109 B6R0.4 O=C(O)\C=C\CO T23473 [0,2,0,0,0,0|0,0,1]=3 110 B6R0.4 O=CNCC(=O)O T4741 [0,2,0,0,0,0|0,0,1]=3 111 B6R0.5 NCCP(=O)(O)O T4703 [0,2,0,0,0,0|1,0,0]=3 112 B6R0.5 NCCS(=O)(=O)O T0022 [0,2,0,0,0,0|1,0,0]=3 113 B6R0.5 O=S(=O)([O-])CCO T5303 [0,2,0,0,0,0|1,0,1]=4 114 B6R0.5 O=S(=O)([O-])CCS T1414 [0,2,0,0,0,0|1,0,1]=4 115 B6R0.7 CC(C)(N)C(=O)O T4831 [0,2,0,0,0,0|0,0,0]=2 116 B6R0.7 CC(C)(O)C(=O)O T4787 [0,2,0,0,0,0|0,0,0]=2 117 B6R1.2 O=C1NCCN1 T0630 [0,1,0,1,0,0|1,0,0]=3