0 B7R1.2 C=C1OC(=O)C=C1 TN2420 [0,0,0,0,0,0|1,0,2]=3 1 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,0,0,0|1,0,1]=2 2 B7R1.2 O=C1CCC(=O)O1 T18723 [0,0,0,0,0,0|0,0,0]=0 3 B7R1.2 O=C1NC(=O)C=C1 T4820 [0,0,0,0,0,0|1,0,2]=3 4 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,0,0,0|1,0,2]=3 5 B6R1.2 N=C1CCCS1 T19958 [1,0,0,0,0,0|1,1,1]=4 6 B6R1.2 O=C1CCSC1 T37630 [1,0,0,0,0,0|2,0,0]=3 7 B6R1.2 O=C1NCCN1 T0630 [1,0,0,0,0,0|2,0,1]=4 8 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,0,0,0|1,0,1]=3 9 B8R1.1 COC1CCC(=O)N1 TN4855 [0,1,0,0,0,0|1,0,2]=4 10 B8R1.1 Cc1ccc(C=O)o1 TCP2934 [0,1,0,0,0,0|1,0,2]=4 11 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,0,0,0|1,0,2]=4 12 B8R1.18 C=C1CC(=O)OC1=O T5321 [0,1,0,0,0,0|0,0,1]=2 13 B8R1.18 CC1=CC(=O)OC1=O TN6957 [0,1,0,0,0,0|0,0,2]=3 14 B8R1.18 CC1OC(C)=CC1=O T22309 [0,1,0,0,0,0|3,0,0]=4 15 B8R1.18 CN1CC(=O)NC1=N T0496 [0,1,0,0,0,0|3,0,0]=4 16 B8R1.18 CN1CC(=O)NC1=O T5236 [0,1,0,0,0,0|2,0,0]=3 17 B8R1.18 NN1CC(=O)NC1=O T0668 [0,1,0,0,0,0|2,0,0]=3 18 B8R1.18 O=C1NC(=O)C(=O)N1 T20548 [0,1,0,0,0,0|2,0,1]=4 19 B8R1.18 O=C1NC(CN1C)=O T28222 [0,1,0,0,0,0|2,0,0]=3 20 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,0,1,0,0,0|3,0,0]=4 21 B6R0.2 CC(=O)CC([O-])=O T13528 [0,0,1,0,0,0|2,0,0]=3 22 B6R0.2 CC(=O)CC([O-])=O T4854 [0,0,1,0,0,0|2,0,0]=3 23 B6R0.2 CC(C)=CC(O)=O T5305 [0,0,1,0,0,0|3,0,0]=4 24 B6R0.2 OC(=O)CC(O)=O T5291 [0,0,1,0,0,0|3,0,0]=4 25 B6R0.2 [O-]C(=O)CC([O-])=O T28870 [0,0,1,0,0,0|3,0,0]=4 26 B6R0.4 CC(C)CCC=O T20931 [0,0,1,0,0,0|2,0,1]=4 27 B6R0.4 CCOCC(O)=O T37501 [0,0,1,0,0,0|2,0,1]=4 28 B6R0.4 COCCC(O)=O T20899 [0,0,1,0,0,0|2,0,0]=3 29 B6R0.4 CSCCC(O)=O T5285 [0,0,1,0,0,0|2,0,0]=3 30 B6R0.4 NCCCC(O)=O T0508 [0,0,1,0,0,0|1,0,1]=3 31 B6R0.4 OC(=O)CCC#C T0580 [0,0,1,0,0,0|1,0,1]=3 32 B6R0.4 OC(=O)CCC=C T8032 [0,0,1,0,0,0|1,0,0]=2 33 B6R0.4 OC(=O)CNC=O T4741 [0,0,1,0,0,0|1,0,0]=2 34 B6R0.4 [O-]C(=O)CCC#C T13893 [0,0,1,0,0,0|1,0,2]=4 35 B8R1.3 O=c1ccc(=O)[nH][nH]1 T20781 [0,0,0,0,0,1|1,0,2]=4 36 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,0,0,0,0,1|1,0,2]=4 37 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,0,0,0,0,1|1,0,0]=2 38 B8R1.4 O=c1cc[nH]c(=O)[nH]1 T0069 [0,0,0,0,0,1|1,0,2]=4 39 B5R0.1 C/C=C/C(O)=O T5301 [1,0,1,0,0,0|1,0,1]=4 40 B5R0.1 CCCC([O-])=O T1393 [1,0,1,0,0,0|0,0,2]=4 41 B5R0.1 CCOC(N)=O T0051 [1,0,1,0,0,0|1,0,1]=4 42 B5R0.1 CNCC(O)=O T6975 [1,0,1,0,0,0|1,0,1]=4 43 B5R0.1 NCCC(O)=O T0627 [1,0,1,0,0,0|1,0,0]=3 44 B5R0.1 NCCP(O)=O TN2749 [1,0,1,0,0,0|2,0,0]=4 45 B5R0.1 NCCS(O)=O T5225 [1,0,1,0,0,0|2,0,0]=4 46 B5R0.1 NOCC(O)=O T29033 [1,0,1,0,0,0|2,0,0]=4 47 B5R0.1 NOCC(O)=O T5880 [1,0,1,0,0,0|2,0,0]=4 48 B5R0.3 CCC(C)C=O T5090 [1,0,1,0,0,0|1,0,1]=4 49 B5R1.1 C1CC=CO1 T0654 [2,0,0,0,0,0|0,0,2]=4 50 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,1,0,0,0|2,0,0]=4 51 B7R0.9 CC(=O)OP([O-])([O-])=O T5213 [0,1,1,0,0,0|2,0,0]=4 52 B7R0.4 NCCCCC(O)=O T5089 [0,1,1,0,0,0|1,0,1]=4 53 B7R0.4 OC(=O)COCCBr T14786 [0,1,1,0,0,0|1,0,1]=4 54 B7R0.6 CC(=O)CCC(O)=O T5551 [0,1,1,0,0,0|0,0,0]=2 55 B7R0.6 CC(=O)NCC(O)=O T4822 [0,1,1,0,0,0|1,0,0]=3 56 B7R0.6 CC(C)CCC(O)=O T19138 [0,1,1,0,0,0|1,0,1]=4 57 B7R0.6 NC(=N)NCC(O)=O T4238 [0,1,1,0,0,0|2,0,0]=4 58 B7R0.6 NC(=O)/C=C\C(O)=O T4905 [0,1,1,0,0,0|0,0,2]=4 59 B7R0.6 OC(=O)/C=C/C(O)=O T2769 [0,1,1,0,0,0|0,0,2]=4 60 B7R0.6 OC(=O)/C=C/C(O)=O T3763 [0,1,1,0,0,0|0,0,2]=4 61 B7R0.6 OC(=O)/C=C\C(O)=O T4913 [0,1,1,0,0,0|0,0,2]=4 62 B7R0.6 OC(=O)CCC(O)=O T2719 [0,1,1,0,0,0|0,0,0]=2 63 B7R0.6 OC(=O)CC[N+]([O-])=O T3009 [0,1,1,0,0,0|1,0,0]=3 64 B7R0.6 [O-]C(=O)CCC([O-])=O T8073 [0,1,1,0,0,0|0,0,1]=3 65 B7R1.4 C=C1CCOC1=O T5320 [1,1,0,0,0,0|0,0,2]=4 66 B7R1.4 CC1OCCC1=O T8050 [1,1,0,0,0,0|2,0,0]=4 67 B7R1.4 CN1CCCC1=O T5851 [1,1,0,0,0,0|1,0,1]=4 68 B7R1.4 NC1CCSC1=O T5968 [1,1,0,0,0,0|0,1,1]=4 69 B7R1.4 N[C@@H]1CONC1=O T1589 [1,1,0,0,0,0|2,0,0]=4 70 B7R1.4 N[C@H]1CCSC1=O T19393 [1,1,0,0,0,0|0,1,1]=4 71 B7R1.4 [C@H]1(N)CONC1=O T0710 [1,1,0,0,0,0|2,0,0]=4 72 B7R1.15 [O-]c1cc(=O)c1=O T13777 [0,1,0,0,1,0|0,0,2]=4 73 B9R1.69 C[C@@H]1NC(=O)CNC1=O T13629 [0,1,0,0,0,1|2,0,0]=4 74 B9R1.35 C(=O)([C@H]1NC(=O)CC1)O T0507 [0,2,0,0,0,0|1,0,1]=4 75 B9R1.35 O=C(O)C1CCC(N1)=O T9371 [0,2,0,0,0,0|1,0,1]=4 76 B9R1.35 OC(=O)[C@@H]1CCC(=O)N1 T31268 [0,2,0,0,0,0|1,0,1]=4 77 B9R1.35 OC(=O)[C@H]1CCC(=O)N1 T4814 [0,2,0,0,0,0|1,0,1]=4 78 B9R1.38 CC1(C)OC(=O)NC1=O T1234 [0,2,0,0,0,0|2,0,0]=4 79 B7R1.3 O=C1CCCCO1 T4821 [0,0,1,1,0,0|1,0,1]=4 80 B7R1.18 OC(=O)C1CCN1 T8100 [0,0,1,1,0,0|1,0,1]=4 81 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,0,1,1,0,0|1,0,1]=4 82 B9R2.25 NC1=NC(=O)N2CC12 T15566 [0,0,0,1,0,1|2,0,0]=4 83 B5R0.5 CC(=C)C(N)=O TN7113 [0,0,1,0,1,0|2,0,0]=4 84 B5R0.5 CC(=O)C(O)=O T4804 [0,0,1,0,1,0|1,0,0]=3 85 B5R0.5 CC(=O)C([O-])=O T7717 [0,0,1,0,1,0|1,0,0]=3 86 B5R0.5 CN(C)C(C)=O T19439 [0,0,1,0,1,0|2,0,0]=4 87 B5R0.5 NC(=O)C([O-])=O T19831 [0,0,1,0,1,0|2,0,0]=4 88 B5R0.5 OC(=O)C(O)=O T2O2680 [0,0,1,0,1,0|2,0,0]=4 89 B5R0.5 OC(=O)C(O)=O T5064 [0,0,1,0,1,0|2,0,0]=4