0 B5R0.3 C=CC(=O)C=C T31538 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 CCC(C)C=O T5090 [0,0,0,0,0,0|0,0,2]=2 2 B5R0.3 CCC(O)C=C TN6958 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.3 CNC(=S)NC T40615 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.3 OCC(O)C=O T4918 [0,0,0,0,0,0|2,0,2]=4 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|1,0,1]=3 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|2,0,0]=3 11 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 CSC(N)=N T22419 [1,0,0,0,0,0|3,0,0]=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|2,0,1]=4 18 B4R0.1 NCC([O-])=O T4505 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 NCC([O-])=O T4512 [1,0,0,0,0,0|2,0,1]=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|2,0,0]=3 22 B4R0.1 OC(=O)C=O T4843 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 OCC(O)=O T5985 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 [O-]C(=O)CS T8530 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 [O-]CC([O-])=O T2410 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 CSCC=C T5579 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,1,0,0,0,0|0,0,0]=1 28 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,1,0,0,0,0|0,0,0]=1 29 B6R0.3 CC(=O)C(/C)=N/O T2176 [0,1,0,0,0,0|1,0,1]=3 30 B6R0.3 CC(CN)C(O)=O T4887 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.3 CC(CO)C(O)=O T19619 [0,1,0,0,0,0|1,0,2]=4 32 B6R0.3 CC(CO)C([O-])=O T29401 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.3 CCC(=O)C(O)=O T5060 [0,1,0,0,0,0|1,0,1]=3 34 B6R0.3 CCC(N)C(O)=O TN6936 [0,1,0,0,0,0|1,0,2]=4 35 B6R0.3 CCC(O)C([O-])=O T4738 [0,1,0,0,0,0|1,0,2]=4 36 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.3 CN(N=O)C(N)=O T4169 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,1,0,0,0,0|1,0,2]=4 40 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,1,0,0,0,0|1,0,2]=4 41 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,1,0,0,0,0|1,0,2]=4 42 B6R0.3 OC(=O)C(=O)CBr T5882 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.3 OCC(=O)C(O)=O T19365 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.9 CCN(CC)C=O T20367 [0,1,0,0,0,0|1,0,1]=3 45 B6R0.9 CCN(CC)N=O T35455 [0,1,0,0,0,0|2,0,1]=4 46 B6R1.2 CC1=NCCN1 T21052 [0,0,0,1,0,0|3,0,0]=4 47 B6R1.2 C[c-]1cccc1 T20558 [0,0,0,1,0,0|1,0,2]=4 48 B6R1.2 Cc1cn[nH]c1 T0765 [0,0,0,1,0,0|2,0,0]=3 49 B6R1.2 Cn1ccnc1 T0575 [0,0,0,1,0,0|2,0,1]=4 50 B3R0.2 CC(N)=S T35367 [2,0,0,0,0,0|1,1,0]=4 51 B3R0.2 CC([O-])=O T23377 [2,0,0,0,0,0|1,0,0]=3 52 B3R0.2 CC([O-])=O T35375 [2,0,0,0,0,0|1,0,0]=3 53 B3R0.2 CC([O-])=O T8129 [2,0,0,0,0,0|1,0,0]=3 54 B3R0.2 CC([O-])C T19372 [2,0,0,0,0,0|0,0,2]=4 55 B3R0.2 CC([S-])=O T22402 [2,0,0,0,0,0|1,0,0]=3 56 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|1,0,1]=4 57 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 58 B3R0.2 NC(N)=O T20188 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.1 C/C=C/C(O)=O T5301 [1,1,0,0,0,0|1,0,0]=3 60 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|0,0,1]=3 61 B5R0.1 CC(C)C=NO T4930 [1,1,0,0,0,0|0,0,2]=4 62 B5R0.1 CCCC([O-])=O T1393 [1,1,0,0,0,0|1,0,1]=4 63 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.1 CN(C)CC=O T19099 [1,1,0,0,0,0|1,0,0]=3 65 B5R0.1 CN(C)CC=O T19100 [1,1,0,0,0,0|1,0,0]=3 66 B5R0.1 CNCC(O)=O T6975 [1,1,0,0,0,0|1,0,1]=4 67 B5R0.1 NCCC(O)=O T0627 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.5 CC(=C)C(N)=O TN7113 [1,1,0,0,0,0|0,0,0]=2 70 B5R0.5 CC(=O)C(O)=O T4804 [1,1,0,0,0,0|1,0,0]=3 71 B5R0.5 CC(=O)C([O-])=O T7717 [1,1,0,0,0,0|1,0,0]=3 72 B5R0.5 CC(O)C(O)=O TN6945 [1,1,0,0,0,0|1,0,1]=4 73 B5R0.5 CC(O)C([O-])=O T20574 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.5 CC(O)C([O-])=O T32809 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.5 CC(O)C([O-])=O T5220 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.5 CN(C)C(C)=O T19439 [1,1,0,0,0,0|1,0,0]=3 77 B5R0.5 C[C@@H](N)C(O)=O T4811 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.5 C[C@@H](O)C(O)=O T10943 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.5 C[C@H](N)C(O)=O TJO2729 [1,1,0,0,0,0|1,0,1]=4 80 B5R0.5 C[C@H](N)C(O)=O TN1003 [1,1,0,0,0,0|1,0,1]=4 81 B5R0.5 C[C@H](O)C(O)=O T4845 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.5 C[C@H](O)C([O-])=O T4103 [1,1,0,0,0,0|1,0,1]=4 83 B5R0.5 NC(=O)C([O-])=O T19831 [1,1,0,0,0,0|2,0,0]=4 84 B5R0.5 O=C(O)[C@H](C)N T34103 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.5 OC(=O)C(O)=O T2O2680 [1,1,0,0,0,0|2,0,0]=4 86 B5R0.5 OC(=O)C(O)=O T5064 [1,1,0,0,0,0|2,0,0]=4 87 B7R0.2 CCC(C)CC(O)=O T19122 [0,2,0,0,0,0|0,0,2]=4 88 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|2,0,0]=4 89 B7R0.5 CC(CC=C)C(O)=O T8058 [0,2,0,0,0,0|0,0,2]=4 90 B7R0.5 CC/C=C(\C)C(O)=O T8052 [0,2,0,0,0,0|0,0,0]=2 91 B7R0.5 CCCC(=O)C(O)=O T13484 [0,2,0,0,0,0|1,0,1]=4 92 B7R0.5 CCCC(C)C(O)=O T5685 [0,2,0,0,0,0|0,0,2]=4 93 B7R0.5 CCOC(=O)C(C)=O T8030 [0,2,0,0,0,0|1,0,1]=4 94 B7R0.10 C/C(=N\O)/C(/C)=N/O T20408 [0,2,0,0,0,0|1,0,1]=4 95 B7R0.13 CCC(C)(O)C(O)=O T5550 [0,2,0,0,0,0|0,0,2]=4 96 B7R0.13 CC[C@@](C)(N)C(O)=O T20589 [0,2,0,0,0,0|0,0,2]=4 97 B7R0.15 CCC(CC)C(O)=O T8027 [0,2,0,0,0,0|0,0,2]=4 98 B7R0.16 CC(C(O)=O)C(O)=O T4817 [0,2,0,0,0,0|1,0,1]=4 99 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,2,0,0,0,0|1,0,1]=4 100 B7R0.16 OC(=O)C(=O)C(O)=O T25792 [0,2,0,0,0,0|2,0,0]=4 101 B5R1.1 C1CC=CO1 T0654 [1,0,0,1,0,0|0,0,2]=4 102 B5R1.1 c1cc[cH-]c1 T20786 [1,0,0,1,0,0|1,0,1]=4 103 B5R1.1 c1cn[nH]c1 T4842 [1,0,0,1,0,0|2,0,0]=4 104 B5R1.1 c1cnoc1 T7500 [1,0,0,1,0,0|1,0,1]=4 105 B7R1.1 COc1ccoc1 TN2959 [0,1,0,1,0,0|0,0,2]=4 106 B7R1.2 C=C1OC(=O)C=C1 TN2420 [0,1,0,1,0,0|0,0,2]=4 107 B7R1.2 CC1=CCC(=O)O1 T7995 [0,1,0,1,0,0|0,0,0]=2 108 B7R1.2 O=C1CCC(=O)O1 T18723 [0,1,0,1,0,0|1,0,1]=4 109 B7R1.2 O=C1NC(=O)C=C1 T4820 [0,1,0,1,0,0|1,0,1]=4 110 B7R1.3 Cc1ccccn1 T21323 [0,1,0,1,0,0|1,0,1]=4 111 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|0,0,2]=4 112 B7R1.4 CC1OCCC1=O T8050 [0,1,0,1,0,0|0,0,2]=4 113 B7R1.4 CN1CCCC1=O T5851 [0,1,0,1,0,0|1,0,1]=4 114 B7R1.4 Cn1sccc1=O T19774 [0,1,0,1,0,0|1,0,1]=4 115 B7R1.4 Cn1sccc1=O T28029 [0,1,0,1,0,0|1,0,1]=4 116 B7R1.15 [O-]c1cc(=O)c1=O T13777 [0,1,0,1,0,0|1,0,1]=4 117 B7R1.18 OC(=O)C1CCN1 T8100 [0,1,0,1,0,0|1,0,1]=4 118 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,1,0,1,0,0|1,0,1]=4