0 B6R0.2 CC(=O)CC([O-])=O T13528 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.2 CC(=O)CC([O-])=O T4854 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.2 CC(C)=CC(O)=O T5305 [0,0,0,0,0,0|1,0,0]=1 3 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.2 CC(C)CC(O)=O T5609 [0,0,0,0,0,0|1,0,2]=3 5 B6R0.2 CC(C)OC([S-])=S T20111 [0,0,0,0,0,0|2,1,1]=4 6 B6R0.2 CC(C)SC(N)=N T23300 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.2 CC(CC(O)=O)N TN6756 [0,0,0,0,0,0|2,0,2]=4 8 B6R0.2 CC(O)CC(O)=O T4947 [0,0,0,0,0,0|2,0,2]=4 9 B6R0.2 CN(C)CC(O)=O T4120 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,0,0,0,0,0|2,0,2]=4 11 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.2 OC(=O)CC(O)=O T5291 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.2 [O-]C(=O)CC([O-])=O T28870 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 C/C=C/C(O)=O T5301 [1,0,0,0,0,0|1,0,0]=2 15 B5R0.1 CC(C)=CCO T4747 [1,0,0,0,0,0|0,0,2]=3 16 B5R0.1 CC(C)C=NO T4930 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.1 CCCC([O-])=O T1393 [1,0,0,0,0,0|1,0,2]=4 18 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.1 CN(C)CC=O T19099 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 CN(C)CC=O T19100 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.1 CNCC(O)=O T6975 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.1 ClC(Cl)=CC=C T31434 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [1,0,0,0,0,0|2,0,0]=3 24 B7R0.2 CCC(C)CC(O)=O T19122 [0,1,0,0,0,0|1,0,2]=4 25 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|1,0,1]=3 26 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,1,0,0,0,0|0,0,2]=3 27 B7R0.9 CC(C)(O)CC(O)=O T0613 [0,1,0,0,0,0|1,0,2]=4 28 B7R0.9 C[N+](C)(C)CC(O)=O T0019 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.9 C[N+](C)(C)CC([O-])=O T3243 [0,1,0,0,0,0|2,0,1]=4 30 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,1,0,0,0,0|1,0,1]=3 31 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,1,0,0,0,0|1,0,2]=4 32 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,1,0,0,0,0|1,0,2]=4 33 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,1,0,0,0,0|1,0,2]=4 34 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,1,0,0,0,0|1,0,2]=4 35 B7R0.16 OC(=O)C(=O)C(O)=O T25792 [0,1,0,0,0,0|3,0,0]=4 36 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,1,0,0|1,0,1]=3 37 B7R1.2 Cc1cc(N)no1 T0644 [0,0,0,1,0,0|2,0,1]=4 38 B7R1.2 O=C1CCC(=O)O1 T18723 [0,0,0,1,0,0|2,0,0]=3 39 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,1,0,0|2,0,1]=4 40 B5R0.5 CC(=C)C(N)=O TN7113 [0,0,0,0,1,0|1,0,1]=3 41 B5R0.5 CC(=O)C(O)=O T4804 [0,0,0,0,1,0|2,0,0]=3 42 B5R0.5 CC(=O)C([O-])=O T7717 [0,0,0,0,1,0|2,0,0]=3 43 B5R0.5 CC(O)C(O)=O TN6945 [0,0,0,0,1,0|2,0,1]=4 44 B5R0.5 CC(O)C([O-])=O T20574 [0,0,0,0,1,0|2,0,1]=4 45 B5R0.5 CC(O)C([O-])=O T32809 [0,0,0,0,1,0|2,0,1]=4 46 B5R0.5 CC(O)C([O-])=O T5220 [0,0,0,0,1,0|2,0,1]=4 47 B5R0.5 CN(C)C(C)=O T19439 [0,0,0,0,1,0|1,0,0]=2 48 B5R0.5 C[C@@H](N)C(O)=O T4811 [0,0,0,0,1,0|2,0,1]=4 49 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,0,0,0,1,0|2,0,1]=4 50 B5R0.5 C[C@H](N)C(O)=O TJO2729 [0,0,0,0,1,0|2,0,1]=4 51 B5R0.5 C[C@H](N)C(O)=O TN1003 [0,0,0,0,1,0|2,0,1]=4 52 B5R0.5 C[C@H](O)C(O)=O T4845 [0,0,0,0,1,0|2,0,1]=4 53 B5R0.5 C[C@H](O)C([O-])=O T4103 [0,0,0,0,1,0|2,0,1]=4 54 B5R0.5 NC(=O)C([O-])=O T19831 [0,0,0,0,1,0|3,0,0]=4 55 B5R0.5 O=C(O)[C@H](C)N T34103 [0,0,0,0,1,0|2,0,1]=4 56 B5R0.5 OC(=O)C(O)=O T2O2680 [0,0,0,0,1,0|3,0,0]=4 57 B5R0.5 OC(=O)C(O)=O T5064 [0,0,0,0,1,0|3,0,0]=4 58 B7R0.6 CC(=O)CCC(O)=O T5551 [0,0,0,0,0,1|2,0,1]=4 59 B7R0.6 CC(=O)NCC(O)=O T4822 [0,0,0,0,0,1|2,0,1]=4 60 B7R0.6 CC(C)CCC(O)=O T19138 [0,0,0,0,0,1|1,0,2]=4 61 B7R0.6 NC(=O)/C=C\C(O)=O T4905 [0,0,0,0,0,1|3,0,0]=4 62 B7R0.6 OC(=O)/C=C/C(O)=O T2769 [0,0,0,0,0,1|3,0,0]=4 63 B7R0.6 OC(=O)/C=C/C(O)=O T3763 [0,0,0,0,0,1|3,0,0]=4 64 B7R0.6 OC(=O)/C=C\C(O)=O T4913 [0,0,0,0,0,1|3,0,0]=4 65 B7R0.6 [O-]C(=O)/C=C/C([O-])=O T0001 [0,0,0,0,0,1|3,0,0]=4 66 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,0]=3 67 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 68 B4R0.1 CC(N)C=O T29820 [2,0,0,0,0,0|1,0,1]=4 69 B4R0.1 COC(C)=N T24458 [2,0,0,0,0,0|2,0,0]=4 70 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|2,0,0]=4 71 B4R0.1 OC(=O)C=O T16356 [2,0,0,0,0,0|2,0,0]=4 72 B4R0.1 OC(=O)C=O T4843 [2,0,0,0,0,0|2,0,0]=4 73 B6R0.3 C/C=C(/C)C(O)=O T3328 [1,1,0,0,0,0|1,0,0]=3 74 B6R0.3 C/C=C(\C)C(O)=O T5542 [1,1,0,0,0,0|1,0,0]=3 75 B6R0.3 CC(=O)C(/C)=N/O T2176 [1,1,0,0,0,0|2,0,0]=4 76 B6R0.3 CCC(=O)C(O)=O T5060 [1,1,0,0,0,0|1,0,1]=4 77 B6R0.4 CC(C)CCC=O T20931 [1,1,0,0,0,0|0,0,2]=4 78 B6R0.4 NC/C=C/C(O)=O T23414 [1,1,0,0,0,0|1,0,0]=3 79 B6R0.4 OC/C=C/C(O)=O T23473 [1,1,0,0,0,0|1,0,0]=3 80 B6R0.7 CC(C)(N)C(O)=O T4831 [0,1,0,0,1,0|1,0,1]=4 81 B6R0.7 CC(C)(O)C(O)=O T4787 [0,1,0,0,1,0|1,0,1]=4 82 B8R0.9 COC(=O)/C=C/C(O)=O T12095 [0,1,0,0,0,1|2,0,0]=4 83 B8R0.9 COC(=O)CCC(C)=O TN4548 [0,1,0,0,0,1|1,0,1]=4 84 B8R0.9 COC(C)COC(C)=O T20988 [0,1,0,0,0,1|0,0,2]=4 85 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,1,0,0,0,1|1,0,1]=4 86 B8R0.2 CCC(C)C(=O)C(O)=O T8264 [0,2,0,0,0,0|1,0,1]=4 87 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,2,0,0,0,0|1,0,1]=4 88 B8R0.16 CSC(SC)=C[N+]([O-])=O T1345 [0,2,0,0,0,0|2,0,0]=4 89 B8R0.19 CCC(C)CC(=O)CC TN3128 [0,2,0,0,0,0|0,0,2]=4 90 B8R0.19 COC(=O)CC(=O)OC T5695 [0,2,0,0,0,0|1,0,1]=4 91 B6R1.2 O=C1CCSC1 T37630 [1,0,0,1,0,0|1,0,1]=4 92 B8R1.3 Cc1cnc(C)cn1 T4801 [0,0,0,1,0,1|1,0,1]=4 93 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,1,0,0|1,0,1]=4 94 B8R1.1 COC1CCC(=O)N1 TN4855 [0,1,0,1,0,0|1,0,1]=4 95 B8R1.1 NCc1cc(=O)[nH]o1 T20657 [0,1,0,1,0,0|2,0,0]=4 96 B8R1.1 NCc1cc(=O)[nH]s1 T28965 [0,1,0,1,0,0|2,0,0]=4 97 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,1,0,0|0,0,2]=4 98 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,1,0,1,0,0|2,0,0]=4 99 B8R1.18 CC1=CC(=O)OC1=O TN6957 [0,1,0,1,0,0|1,0,1]=4 100 B8R1.18 CC1OC(C)=CC1=O T22309 [0,1,0,1,0,0|1,0,0]=3 101 B8R1.18 CN1CC(=O)NC1=N T0496 [0,1,0,1,0,0|2,0,0]=4 102 B8R1.18 CN1CC(=O)NC1=O T5236 [0,1,0,1,0,0|2,0,0]=4 103 B8R1.18 O=C1NC(CN1C)=O T28222 [0,1,0,1,0,0|2,0,0]=4 104 B8R0.28 CC(=O)CC/C=C(/C)C TN6832 [0,0,0,0,0,2|0,0,0]=2