0 B5R0.3 C=CC(=O)C=C T31538 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.3 CCC(C)C=O T5090 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 CCC(O)C=C TN6958 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.3 CNC(=S)NC T40615 [0,0,0,0,0,0|2,1,1]=4 4 B5R0.3 [Na]OC(=O)O[Na] T22426 [0,0,0,0,0,0|3,0,0]=3 5 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|1,0,0]=2 6 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|2,0,0]=3 7 B4R0.1 CC(N)C=O T29820 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 CNC(N)=N T4904 [1,0,0,0,0,0|3,0,0]=4 9 B4R0.1 CNC([S-])=S T20178 [1,0,0,0,0,0|2,1,0]=4 10 B4R0.1 COC(C)=N T24458 [1,0,0,0,0,0|1,0,1]=3 11 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|1,0,0]=2 12 B4R0.1 CSC(N)=N T22419 [1,0,0,0,0,0|2,1,0]=4 13 B4R0.1 N(C(N)=N)C T21215 [1,0,0,0,0,0|3,0,0]=4 14 B4R0.1 NC(=O)CI T8897 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 NC(=O)NO T0676 [1,0,0,0,0,0|3,0,0]=4 16 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 NCC(O)=O T2O2728 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 NCC([O-])=O T4505 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.1 NCC([O-])=O T4512 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.1 NNC(N)=O T1732 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 OC(=O)C=O T16356 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 OC(=O)C=O T4843 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.1 OCC(O)=O T5985 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 [O-]C(=O)CS T8530 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 [O-]CC([O-])=O T2410 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.2 CSCC=C T5579 [1,0,0,0,0,0|0,1,1]=3 27 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|0,0,2]=3 28 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,1,0,0,0,0|3,0,0]=4 30 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,1,0,0,0,0|3,0,0]=4 31 B6R0.3 CCC(=O)C(O)=O T5060 [0,1,0,0,0,0|2,0,0]=3 32 B6R0.3 OC(=O)C(=O)CBr T5882 [0,1,0,0,0,0|3,0,0]=4 33 B6R0.3 OCC(=O)C(O)=O T19365 [0,1,0,0,0,0|3,0,0]=4 34 B6R1.2 O=C1CCSC1 T37630 [0,0,0,1,0,0|2,0,1]=4 35 B6R1.2 O=C1NCCN1 T0630 [0,0,0,1,0,0|2,0,1]=4 36 B3R0.2 CC(N)=S T35367 [2,0,0,0,0,0|1,1,0]=4 37 B3R0.2 CC([O-])=O T23377 [2,0,0,0,0,0|1,0,0]=3 38 B3R0.2 CC([O-])=O T35375 [2,0,0,0,0,0|1,0,0]=3 39 B3R0.2 CC([O-])=O T8129 [2,0,0,0,0,0|1,0,0]=3 40 B3R0.2 CC([S-])=O T22402 [2,0,0,0,0,0|1,0,0]=3 41 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 42 B3R0.2 NC(N)=O T20188 [2,0,0,0,0,0|2,0,0]=4 43 B5R0.1 C/C=C/C(O)=O T5301 [1,1,0,0,0,0|0,0,0]=2 44 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|1,0,1]=4 45 B5R0.1 CCCC([O-])=O T1393 [1,1,0,0,0,0|2,0,0]=4 46 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,0]=3 47 B5R0.1 CNCC(O)=O T6975 [1,1,0,0,0,0|0,0,2]=4 48 B5R0.1 ClC(Cl)=CC=C T31434 [1,1,0,0,0,0|2,0,0]=4 49 B5R0.1 NCCC(O)=O T0627 [1,1,0,0,0,0|0,0,2]=4 50 B5R0.1 NOCC(O)=O T29033 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.1 NOCC(O)=O T5880 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [1,1,0,0,0,0|0,0,1]=3 53 B5R0.5 CC(=C)C(N)=O TN7113 [1,1,0,0,0,0|1,0,0]=3 54 B5R0.5 CC(=O)C(O)=O T4804 [1,1,0,0,0,0|0,0,1]=3 55 B5R0.5 CC(=O)C([O-])=O T7717 [1,1,0,0,0,0|1,0,0]=3 56 B5R0.5 CC(O)C(O)=O TN6945 [1,1,0,0,0,0|0,0,2]=4 57 B5R0.5 CC(O)C([O-])=O T20574 [1,1,0,0,0,0|2,0,0]=4 58 B5R0.5 CC(O)C([O-])=O T32809 [1,1,0,0,0,0|2,0,0]=4 59 B5R0.5 CC(O)C([O-])=O T5220 [1,1,0,0,0,0|2,0,0]=4 60 B5R0.5 CN(C)C(C)=O T19439 [1,1,0,0,0,0|1,0,1]=4 61 B5R0.5 C[C@@H](N)C(O)=O T4811 [1,1,0,0,0,0|0,0,2]=4 62 B5R0.5 C[C@@H](O)C(O)=O T10943 [1,1,0,0,0,0|0,0,2]=4 63 B5R0.5 C[C@H](N)C(O)=O TJO2729 [1,1,0,0,0,0|0,0,2]=4 64 B5R0.5 C[C@H](N)C(O)=O TN1003 [1,1,0,0,0,0|0,0,2]=4 65 B5R0.5 C[C@H](O)C(O)=O T4845 [1,1,0,0,0,0|0,0,2]=4 66 B5R0.5 C[C@H](O)C([O-])=O T4103 [1,1,0,0,0,0|2,0,0]=4 67 B5R0.5 NC(=O)C([O-])=O T19831 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.5 O=C(O)[C@H](C)N T34103 [1,1,0,0,0,0|0,0,2]=4 69 B5R0.5 OC(=O)C(Cl)Br T9288 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.5 OC(=O)C(O)=O T2O2680 [1,1,0,0,0,0|1,0,0]=3 71 B5R0.5 OC(=O)C(O)=O T5064 [1,1,0,0,0,0|1,0,0]=3 72 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|0,0,1]=3 73 B7R0.3 CO/C=C/C(=O)OC TN6402 [0,2,0,0,0,0|0,0,0]=2 74 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|0,0,2]=4 75 B7R0.5 CCCC(=O)C(O)=O T13484 [0,2,0,0,0,0|2,0,0]=4 76 B7R0.5 CCOC(=O)C(C)=O T8030 [0,2,0,0,0,0|0,0,1]=3 77 B7R0.10 COC(=O)C(=C)C#N T24442 [0,2,0,0,0,0|0,0,0]=2 78 B7R0.10 [C@@H](C(=O)OC)(CS)N T1547 [0,2,0,0,0,0|0,0,2]=4 79 B7R0.10 [Li]OC(=O)C(=O)CO T19364 [0,2,0,0,0,0|1,0,1]=4 80 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,2,0,0,0,0|2,0,0]=4 81 B5R1.1 C1CC=CO1 T0654 [1,0,0,1,0,0|0,0,1]=3 82 B5R1.1 c1cc[cH-]c1 T20786 [1,0,0,1,0,0|1,0,1]=4 83 B5R1.1 c1cn[nH]c1 T4842 [1,0,0,1,0,0|2,0,0]=4 84 B5R1.1 c1cnoc1 T7500 [1,0,0,1,0,0|1,0,0]=3 85 B7R1.1 COc1ccoc1 TN2959 [0,1,0,1,0,0|0,0,1]=3 86 B7R1.2 C=C1OC(=O)C=C1 TN2420 [0,1,0,1,0,0|0,0,1]=3 87 B7R1.2 CC1=CCC(=O)O1 T7995 [0,1,0,1,0,0|0,0,1]=3 88 B7R1.2 Cc1cc(N)no1 T0644 [0,1,0,1,0,0|2,0,0]=4 89 B7R1.2 Cn1ccc(N)n1 T3295 [0,1,0,1,0,0|2,0,0]=4 90 B7R1.2 O=C1CCC(=O)O1 T18723 [0,1,0,1,0,0|2,0,0]=4 91 B7R1.2 O=C1NC(=O)C=C1 T4820 [0,1,0,1,0,0|1,0,1]=4 92 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|0,0,2]=4 93 B7R1.3 O=C1NCCC=C1 TN3081 [0,1,0,1,0,0|1,0,0]=3 94 B7R1.3 O=C1OCCCO1 T21150 [0,1,0,1,0,0|0,0,2]=4 95 B7R1.3 O=c1cccc[nH]1 T4805 [0,1,0,1,0,0|1,0,1]=4 96 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|0,0,0]=2 97 B7R1.4 Cn1ccnc1S T0840 [0,1,0,1,0,0|1,1,0]=4 98 B7R1.4 Cn1sccc1=O T19774 [0,1,0,1,0,0|1,0,0]=3 99 B7R1.4 Cn1sccc1=O T28029 [0,1,0,1,0,0|1,0,0]=3 100 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|1,0,1]=4 101 B7R1.4 [C@H]1(N)CONC1=O T0710 [0,1,0,1,0,0|1,0,1]=4 102 B7R1.15 [O-]c1cc(=O)c1=O T13777 [0,1,0,1,0,0|2,0,0]=4