0 B7R0.4 C/C=C/C=C/C(O)=O T8019 [0,0,0,0,0,0|0,0,2]=2 1 B7R0.4 C/C=C/C=C/C([O-])=O T4807 [0,0,0,0,0,0|0,0,3]=3 2 B7R0.4 NCCCCC(O)=O T5089 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.4 OC(=O)COCCBr T14786 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.4 CCOCC(O)=O T37501 [1,0,0,0,0,0|1,0,1]=3 5 B6R0.4 COCCC(O)=O T20899 [1,0,0,0,0,0|1,0,1]=3 6 B6R0.4 CSCCC(O)=O T5285 [1,0,0,0,0,0|1,0,1]=3 7 B6R0.4 NC/C=C/C(O)=O T23414 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.4 NCCCC(O)=O T0508 [1,0,0,0,0,0|1,0,1]=3 9 B6R0.4 OC(=O)CCC#C T0580 [1,0,0,0,0,0|0,0,3]=4 10 B6R0.4 OC(=O)CCC=C T8032 [1,0,0,0,0,0|0,0,3]=4 11 B6R0.4 OC/C=C/C(O)=O T23473 [1,0,0,0,0,0|1,0,0]=2 12 B6R0.6 CC/C=C\CCO T22295 [1,0,0,0,0,0|0,0,3]=4 13 B6R0.6 CCC/C=C/C=O T8099 [1,0,0,0,0,0|0,0,0]=1 14 B6R0.6 CCC/C=C/CO TN5162 [1,0,0,0,0,0|0,0,1]=2 15 B6R0.6 CCCCCCO TN6891 [1,0,0,0,0,0|0,0,3]=4 16 B8R0.5 CCCC(C)OC(N)=O T32052 [0,1,0,0,0,0|2,0,1]=4 17 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,1,0,0,0,0|2,0,1]=4 18 B8R0.5 CCOC(=O)CC(O)=O T4773 [0,1,0,0,0,0|1,0,1]=3 19 B8R0.5 CCOC(=O)CC([O-])=O T22328 [0,1,0,0,0,0|1,0,2]=4 20 B8R0.7 CC(=O)NCCCCN T7508 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.7 CCCCCCC(C)=O TN6693 [0,1,0,0,0,0|1,0,2]=4 22 B8R0.7 NCCCCCC(O)=O T0881 [0,1,0,0,0,0|0,0,2]=3 23 B8R0.7 NCCOCCC(O)=O T14222 [0,1,0,0,0,0|1,0,2]=4 24 B8R0.7 OC(=O)CCOCCBr T14783 [0,1,0,0,0,0|1,0,2]=4 25 B8R0.7 OCCOCCC(O)=O T15510 [0,1,0,0,0,0|1,0,2]=4 26 B8R0.8 C(=O)([C@@H](N)CCCN)O T0737 [0,1,0,0,0,0|1,0,2]=4 27 B8R0.8 CCCCC(C)C(O)=O T8080 [0,1,0,0,0,0|0,0,2]=3 28 B8R0.8 CCCCC(O)C(O)=O T5224 [0,1,0,0,0,0|0,0,2]=3 29 B8R0.8 CCCC[C@H](N)C(O)=O T4765 [0,1,0,0,0,0|0,0,2]=3 30 B8R0.8 CCCOC(=O)C(C)=C T20387 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.8 COCCC(N)C(O)=O T33328 [0,1,0,0,0,0|1,0,2]=4 32 B8R0.8 CSCCC(=O)C([O-])=O T33519 [0,1,0,0,0,0|1,0,2]=4 33 B8R0.8 CSCCC(N)C(O)=O TJO2742 [0,1,0,0,0,0|1,0,2]=4 34 B8R0.8 CSCCC(O)C(O)=O T20705 [0,1,0,0,0,0|1,0,2]=4 35 B8R0.8 CSCC[C@H](N)C(O)=O T32390 [0,1,0,0,0,0|1,0,2]=4 36 B8R0.8 CSCC[C@H](N)C(O)=O T4844 [0,1,0,0,0,0|1,0,2]=4 37 B8R0.8 C[75Se]CC[C@H](N)C(O)=O T34608 [0,1,0,0,0,0|1,0,2]=4 38 B8R0.8 C[Se]CCC(N)C(O)=O T1658 [0,1,0,0,0,0|1,0,2]=4 39 B8R0.8 C[Se]CC[C@H](N)C(O)=O T5372 [0,1,0,0,0,0|1,0,2]=4 40 B8R0.8 NCCC[C@@H](N)C(O)=O T0551 [0,1,0,0,0,0|1,0,2]=4 41 B8R0.8 NCCC[C@H](N)C(O)=O T2O2701 [0,1,0,0,0,0|1,0,2]=4 42 B8R0.9 COC(=O)/C=C/C(O)=O T12095 [0,1,0,0,0,0|1,0,1]=3 43 B8R0.28 NC(=N)S/C=C\C(O)=O T23556 [0,1,0,0,0,0|2,0,1]=4 44 B8R1.1 CCC1CCC(=O)O1 T8098 [0,0,0,1,0,0|0,0,2]=3 45 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,0,0,1,0,0|0,0,0]=1 46 B8R1.4 Cc1cccc(O)c1 T33229 [0,0,0,1,0,0|1,0,2]=4 47 B8R1.7 C1[C@@H](NCS1)C(=O)O T21115 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.7 OC(=O)C1CSCN1 T0221 [0,0,0,1,0,0|2,0,1]=4 49 B8R1.7 OC(=O)[C@@H]1CCCN1 T2O2683 [0,0,0,1,0,0|1,0,1]=3 50 B8R1.7 OC(=O)[C@@H]1CSCN1 T4292 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.7 OC(=O)[C@H]1CCCN1 T5302 [0,0,0,1,0,0|1,0,1]=3 52 B8R1.7 OC(=O)c1cc[nH]n1 T7842 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.7 OC(=O)c1ccc[nH]1 T4716 [0,0,0,1,0,0|1,0,2]=4 54 B8R1.7 OC(=O)c1ccco1 T5544 [0,0,0,1,0,0|1,0,2]=4 55 B8R1.7 OC(=O)c1ccoc1 T5277 [0,0,0,1,0,0|1,0,2]=4 56 B8R1.7 OC(=O)c1cnsc1 T4675 [0,0,0,1,0,0|2,0,1]=4 57 B8R1.7 OC([C@H]1NCCC1)=O TN1593 [0,0,0,1,0,0|1,0,1]=3 58 B8R1.22 O=C1CCCCCN1 T20386 [0,0,0,1,0,0|1,0,2]=4 59 B8R1.22 O=C1NCCCCC1 T20195 [0,0,0,1,0,0|1,0,2]=4 60 B8R1.22 O=C1NCCCCC1 T32363 [0,0,0,1,0,0|1,0,2]=4 61 B5R0.1 C/C=C/C(O)=O T5301 [2,0,0,0,0,0|0,0,0]=2 62 B5R0.1 CCCC([O-])=O T1393 [2,0,0,0,0,0|0,0,1]=3 63 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|2,0,0]=4 64 B5R0.1 CNCC(O)=O T6975 [2,0,0,0,0,0|1,0,0]=3 65 B5R0.1 NCCC(O)=O T0627 [2,0,0,0,0,0|1,0,0]=3 66 B5R0.1 NCCP(O)=O TN2749 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.1 NCCS(O)=O T5225 [2,0,0,0,0,0|2,0,0]=4 68 B5R0.1 NOCC(O)=O T29033 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 NOCC(O)=O T5880 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [2,0,0,0,0,0|1,0,1]=4 71 B7R0.2 CCC(C)CC(O)=O T19122 [1,1,0,0,0,0|0,0,1]=3 72 B7R0.2 CCC(O)CC(O)=O T19121 [1,1,0,0,0,0|0,0,1]=3 73 B7R0.2 NCC(O)CC(O)=O T0028 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.3 CO/C=C/C(=O)OC TN6402 [1,1,0,0,0,0|1,0,0]=3 77 B7R0.3 COC(=O)CCCN T22364 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.5 CC/C=C(\C)C(O)=O T8052 [1,1,0,0,0,0|0,0,0]=2 79 B7R0.5 CCCC(=O)C(O)=O T13484 [1,1,0,0,0,0|0,0,0]=2 80 B7R0.5 CCCC(C)C(O)=O T5685 [1,1,0,0,0,0|0,0,1]=3 81 B7R0.5 CCCC(N)C(O)=O T11054 [1,1,0,0,0,0|0,0,1]=3 82 B7R0.5 CCC[C@H](N)C(O)=O T4788 [1,1,0,0,0,0|0,0,1]=3 83 B7R0.5 CCOC(=O)C(C)=O T8030 [1,1,0,0,0,0|2,0,0]=4 84 B7R0.5 CSC[C@H](N)C(O)=O T8072 [1,1,0,0,0,0|1,0,1]=4 85 B7R0.5 C[Se]C[C@H](N)C(O)=O T7727 [1,1,0,0,0,0|1,0,1]=4 86 B7R0.5 NC(CCS)C(O)=O T4863 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.5 NCC[C@H](N)C(O)=O T7595 [1,1,0,0,0,0|1,0,1]=4 88 B7R0.5 N[C@@H](CCO)C(O)=O T4757 [1,1,0,0,0,0|1,0,1]=4 89 B7R0.5 N[C@@H](CCS)C(O)=O T19392 [1,1,0,0,0,0|1,0,1]=4 90 B7R0.5 N[C@@H](CNC)C(O)=O T22911 [1,1,0,0,0,0|1,0,1]=4 91 B7R0.6 CC(=O)CCC(O)=O T5551 [1,1,0,0,0,0|0,0,2]=4 92 B7R0.6 CC(C)CCC(O)=O T19138 [1,1,0,0,0,0|0,0,1]=3 93 B7R0.6 NC(=O)/C=C\C(O)=O T4905 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.6 OC(=O)/C=C/C(O)=O T2769 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.6 OC(=O)/C=C/C(O)=O T3763 [1,1,0,0,0,0|1,0,1]=4 96 B7R0.6 OC(=O)/C=C\C(O)=O T4913 [1,1,0,0,0,0|1,0,1]=4 97 B9R0.4 NCCC[C@@H](N)CC(O)=O T29260 [0,2,0,0,0,0|0,0,2]=4 98 B9R0.24 COC(=O)/C=C/C(=O)OC T0492 [0,2,0,0,0,0|1,0,1]=4 99 B9R0.47 CCCCCC(C)C(O)=O T8008 [0,2,0,0,0,0|0,0,2]=4 100 B9R0.47 CCSCC[C@@H](C(O)=O)N T20128 [0,2,0,0,0,0|0,0,2]=4 101 B9R0.47 NCCCCC(N)C(O)=O T19290 [0,2,0,0,0,0|0,0,2]=4 102 B9R0.47 NCCCC[C@@H](N)C(O)=O T21054 [0,2,0,0,0,0|0,0,2]=4 103 B9R0.47 NCCCC[C@@H](N)C(O)=O T33065 [0,2,0,0,0,0|0,0,2]=4 104 B9R0.47 NCCCC[C@H](N)C(O)=O T21053 [0,2,0,0,0,0|0,0,2]=4 105 B9R0.47 NCCCC[C@H](N)C(O)=O T21055 [0,2,0,0,0,0|0,0,2]=4 106 B9R0.47 NCCCC[C@H](N)C(O)=O T2A2498 [0,2,0,0,0,0|0,0,2]=4 107 B9R0.47 NCCCC[C@H](N)C(O)=O T2A2498L2 [0,2,0,0,0,0|0,0,2]=4 108 B9R0.47 NCCCC[C@H](N)C(O)=O T32815 [0,2,0,0,0,0|0,0,2]=4 109 B9R0.47 NCCCC[C@H](N)C(O)=O T32819 [0,2,0,0,0,0|0,0,2]=4 110 B9R0.47 NCCCC[C@H](N)C(O)=O T33047 [0,2,0,0,0,0|0,0,2]=4 111 B9R0.47 NCCCC[C@H](N)C(O)=O T33050 [0,2,0,0,0,0|0,0,2]=4 112 B9R0.47 NCCCC[C@H](N)C(O)=O T33051 [0,2,0,0,0,0|0,0,2]=4 113 B9R0.47 NCCCC[C@H](N)C(O)=O T33054 [0,2,0,0,0,0|0,0,2]=4 114 B9R0.47 NCCCC[C@H](N)C(O)=O T33056 [0,2,0,0,0,0|0,0,2]=4 115 B9R0.47 NCCCC[C@H](N)C(O)=O T33057 [0,2,0,0,0,0|0,0,2]=4 116 B9R0.47 NCCCC[C@H](N)C(O)=O T33060 [0,2,0,0,0,0|0,0,2]=4 117 B9R0.47 NCCCC[C@H](N)C(O)=O T33061 [0,2,0,0,0,0|0,0,2]=4 118 B9R0.47 NCCCC[C@H](N)C(O)=O T33063 [0,2,0,0,0,0|0,0,2]=4 119 B9R0.47 NCCCC[C@H](N)C(O)=O T33089 [0,2,0,0,0,0|0,0,2]=4 120 B9R0.47 NCCCC[C@H](N)C(O)=O T8071 [0,2,0,0,0,0|0,0,2]=4 121 B9R0.47 NCCCC[C@H]([NH3+])C(O)=O T2A2498L [0,2,0,0,0,0|0,0,2]=4 122 B9R0.47 N[C@@H](CCCCN)C(O)=O T24153 [0,2,0,0,0,0|0,0,2]=4 123 B9R0.47 N[C@@H](CCCCN)C(O)=O T2A2498L3 [0,2,0,0,0,0|0,0,2]=4 124 B9R0.2 C/C=C/C=C/C=C/C(O)=O T33059 [0,2,0,0,0,0|0,0,2]=4 125 B9R0.2 CCCCC/C=C/C(O)=O T5261 [0,2,0,0,0,0|0,0,0]=2 126 B9R0.2 CCCCCCCC(O)=O T3946 [0,2,0,0,0,0|0,0,2]=4 127 B9R0.2 CNCCOCCC(O)=O T16047 [0,2,0,0,0,0|0,0,2]=4 128 B9R0.2 COCCOCCC(O)=O T15841 [0,2,0,0,0,0|0,0,2]=4 129 B9R0.2 NOCCCCCC(O)=O T18489 [0,2,0,0,0,0|0,0,2]=4 130 B9R0.2 OC(=O)CCCCCC#C T17345 [0,2,0,0,0,0|0,0,2]=4 131 B9R0.48 CCOC(=O)/C=C/C(O)=O TN6813 [0,2,0,0,0,0|0,0,1]=3 132 B9R0.55 OC(=O)C/C=C/CC(O)=O T5246 [0,2,0,0,0,0|1,0,1]=4 133 B7R1.2 C=C1OC(=O)C=C1 TN2420 [1,0,0,1,0,0|0,0,2]=4 134 B7R1.2 CC1=CCC(=O)O1 T7995 [1,0,0,1,0,0|0,0,2]=4 135 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,1,0,0|0,0,1]=3 136 B7R1.3 O=C1NCCC=C1 TN3081 [1,0,0,1,0,0|1,0,0]=3 137 B7R1.3 O=C1OCCCO1 T21150 [1,0,0,1,0,0|1,0,0]=3 138 B7R1.18 OC(=O)C1CCN1 T8100 [1,0,0,1,0,0|1,0,1]=4 139 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [1,0,0,1,0,0|1,0,1]=4 140 B7R1.4 Cn1sccc1=O T19774 [1,0,0,1,0,0|2,0,0]=4 141 B7R1.4 Cn1sccc1=O T28029 [1,0,0,1,0,0|2,0,0]=4 142 B9R1.41 CN1CCC[C@H]1C(O)=O T40569 [0,1,0,1,0,0|0,0,2]=4 143 B9R1.41 NC1CCCC1C(O)=O T27023 [0,1,0,1,0,0|0,0,2]=4 144 B9R1.1 CCc1ccc(O)cc1 T5883 [0,1,0,1,0,0|1,0,1]=4 145 B9R1.2 CCc1cccc(O)c1 T21170 [0,1,0,1,0,0|1,0,1]=4 146 B9R1.3 Cc1occc(=O)c1O T5545 [0,1,0,1,0,0|1,0,1]=4 147 B9R1.11 ONC(=O)C1=CCCC1 T25175 [0,1,0,1,0,0|0,0,0]=2 148 B9R1.21 OCc1ccc(C=O)o1 T2943 [0,1,0,1,0,0|1,0,1]=4 149 B9R1.6 OC(=O)C1=CCCNC1 T7557 [0,1,0,1,0,0|0,0,0]=2 150 B9R1.6 OC(=O)C1=CCCNC1 TN1717 [0,1,0,1,0,0|0,0,0]=2 151 B9R1.6 OC(=O)C1=CCNCC1 T11684 [0,1,0,1,0,0|0,0,0]=2 152 B9R1.6 OC(=O)C1CCCCC1 T5563 [0,1,0,1,0,0|0,0,2]=4 153 B9R1.6 OC(=O)C1CCCCN1 T4819 [0,1,0,1,0,0|0,0,2]=4 154 B9R1.6 OC(=O)C1CCNCC1 T22348 [0,1,0,1,0,0|0,0,2]=4 155 B9R1.6 OC(=O)[C@@H]1CCCCN1 T4762 [0,1,0,1,0,0|0,0,2]=4 156 B9R1.6 OC(=O)[C@H]1CCCCN1 T13634 [0,1,0,1,0,0|0,0,2]=4 157 B9R1.6 OC(=O)[C@H]1CCCNC1 T20114 [0,1,0,1,0,0|0,0,2]=4 158 B9R1.6 OC([C@@H]1CCCNC1)=O T22482 [0,1,0,1,0,0|0,0,2]=4 159 B9R1.35 OC1CCC(=C1)C(O)=O T24146 [0,1,0,1,0,0|0,0,0]=2 160 B9R1.35 O[C@@H]1CN[C@@H](C1)C(O)=O T37512 [0,1,0,1,0,0|1,0,1]=4 161 B9R1.35 O[C@H]1CN[C@@H](C1)C(O)=O T2A2476 [0,1,0,1,0,0|1,0,1]=4 162 B9R1.35 O[C@H]1CN[C@H](C1)C(O)=O T4712 [0,1,0,1,0,0|1,0,1]=4 163 B9R1.163 NC1(CCCC1)C(O)=O T9626 [0,1,0,1,0,0|0,0,2]=4