0 B5R0.1 C/C=C/C(O)=O T5301 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 CC(C)=CCO T4747 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 CCCC([O-])=O T1393 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 CCOC(N)=O T0051 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.1 CCSC(N)=N T22761 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.1 CN(C)CC=O T19099 [0,0,0,0,0,0|4,0,0]=4 6 B5R0.1 CN(C)CC=O T19100 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.1 CNCC(O)=O T6975 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.1 C[C@@H](CCO)O T9257 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.1 C[C@@H](O)CCO T19538 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.1 NC(=O)CC#N T20453 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.1 NCCC(O)=O T0627 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.1 NCCP(O)=O TN2749 [0,0,0,0,0,0|4,0,0]=4 13 B5R0.1 NCCS(O)=O T5225 [0,0,0,0,0,0|4,0,0]=4 14 B5R0.1 NOCC(O)=O T29033 [0,0,0,0,0,0|2,1,0]=3 15 B5R0.1 NOCC(O)=O T5880 [0,0,0,0,0,0|2,1,0]=3 16 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [0,0,0,0,0,0|3,0,1]=4 17 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|0,1,1]=3 18 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|1,1,0]=3 19 B4R0.1 CC(N)CO T27792 [1,0,0,0,0,0|1,1,1]=4 20 B4R0.1 CNC(N)=N T4904 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 CNC([S-])=S T20178 [1,0,0,0,0,0|2,1,0]=4 22 B4R0.1 COC(C)=N T24458 [1,0,0,0,0,0|1,1,0]=3 23 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|1,1,0]=3 24 B4R0.1 CSC(N)=N T22419 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 C[C@H](O)CO T12810 [1,0,0,0,0,0|0,1,2]=4 26 B4R0.1 N(C(N)=N)C T21215 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 NC(=O)CI T8897 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 NC(=O)NO T0676 [1,0,0,0,0,0|2,1,0]=4 29 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.1 NCC(O)=O T2O2728 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 NCC([O-])=O T4505 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 NCC([O-])=O T4512 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.1 NNC(N)=O T1732 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.1 OC(=O)C=O T16356 [1,0,0,0,0,0|1,1,1]=4 35 B4R0.1 OC(=O)C=O T4843 [1,0,0,0,0,0|1,1,1]=4 36 B4R0.1 OCC(O)=O T5985 [1,0,0,0,0,0|1,1,0]=3 37 B4R0.1 [O-]C(=O)CS T8530 [1,0,0,0,0,0|1,0,0]=2 38 B4R0.1 [O-]CC([O-])=O T2410 [1,0,0,0,0,0|1,1,0]=3 39 B4R0.2 CCNCC T31448 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.2 CCNCC T9038 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.2 CNCCO TN2779 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.2 CSCC=C T5579 [1,0,0,0,0,0|0,0,1]=2 43 B4R0.2 CSSSC T8034 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,1,0,0,0,0|3,0,0]=4 46 B6R0.1 NNC(=O)CC#N T0704 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.2 CC(=O)CC([O-])=O T13528 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.2 CC(=O)CC([O-])=O T4854 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.2 CC(C)=CC(O)=O T5305 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.2 CC(C)CC(N)=O T0361 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.2 CC(C)CC(O)=O T5609 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.2 CC(CC(O)=O)N TN6756 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.2 CC(O)CC(O)=O T4947 [0,1,0,0,0,0|2,0,0]=3 54 B6R0.2 CN(C)CC(O)=O T4120 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.2 OC(=O)CC(O)=O T5291 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.2 [O-]C(=O)CC([O-])=O T28870 [0,1,0,0,0,0|3,0,0]=4 59 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.3 CC(=O)C(/C)=N/O T2176 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 CC(CN)C(O)=O T4887 [0,1,0,0,0,0|3,0,0]=4 63 B6R0.3 CC(CO)C(O)=O T19619 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.3 CC(CO)C([O-])=O T29401 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.3 CCC(=O)C(O)=O T5060 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.3 CCC(N)C(O)=O TN6936 [0,1,0,0,0,0|2,0,0]=3 67 B6R0.3 CCC(O)C([O-])=O T4738 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,1,0,0,0,0|2,0,0]=3 69 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,1,0,0,0,0|2,0,0]=3 70 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,1,0,0,0,0|3,0,0]=4 72 B6R0.3 NC(CO)C(O)=O T8363 [0,1,0,0,0,0|3,0,0]=4 73 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|3,0,0]=4 74 B6R0.3 NCC(N)C(O)=O T4755 [0,1,0,0,0,0|3,0,0]=4 75 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,1,0,0,0,0|3,0,0]=4 77 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,1,0,0,0,0|3,0,0]=4 78 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,1,0,0,0,0|3,0,0]=4 79 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,1,0,0,0,0|3,0,0]=4 80 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,1,0,0,0,0|3,0,0]=4 81 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,1,0,0,0,0|3,0,0]=4 82 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,1,0,0,0,0|3,0,0]=4 83 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,1,0,0,0,0|3,0,0]=4 84 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,1,0,0,0,0|3,0,0]=4 85 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,1,0,0,0,0|3,0,0]=4 86 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,1,0,0,0,0|3,0,0]=4 87 B6R0.3 OCC(O)C(O)=O T19289 [0,1,0,0,0,0|3,0,0]=4 88 B6R0.4 CCOCC(O)=O T37501 [0,1,0,0,0,0|1,1,0]=3 89 B6R0.4 COCCC(O)=O T20899 [0,1,0,0,0,0|1,1,0]=3 90 B6R0.4 CSCCC(O)=O T5285 [0,1,0,0,0,0|1,0,0]=2 91 B6R0.4 NC/C=C/C(O)=O T23414 [0,1,0,0,0,0|2,0,1]=4 92 B6R0.4 NCCCC(O)=O T0508 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.4 OC(=O)CCC#C T0580 [0,1,0,0,0,0|2,0,1]=4 94 B6R0.4 OC(=O)CCC=C T8032 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.4 OC(=O)CNC=O T4741 [0,1,0,0,0,0|2,0,1]=4 96 B6R0.4 OC/C=C/C(O)=O T23473 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.4 [O-]C(=O)CCC#C T13893 [0,1,0,0,0,0|2,0,1]=4 98 B6R1.2 CC1=NCCN1 T21052 [0,0,0,1,0,0|3,0,0]=4 99 B6R1.2 CN1CCCC1 T8029 [0,0,0,1,0,0|3,0,0]=4 100 B6R1.2 N=C1CCCS1 T19958 [0,0,0,1,0,0|2,1,0]=4 101 B6R1.2 O=C1CCSC1 T37630 [0,0,0,1,0,0|0,0,0]=1 102 B6R1.2 O=C1NCCN1 T0630 [0,0,0,1,0,0|3,0,0]=4 103 B6R1.11 NC(=O)C1CO1 T31954 [0,0,0,1,0,0|1,1,0]=3 104 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,0,1]=4 105 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,0,1]=4 106 B3R0.2 CC(N)=S T35367 [2,0,0,0,0,0|1,0,1]=4 107 B3R0.2 CC([O-])=O T23377 [2,0,0,0,0,0|0,1,0]=3 108 B3R0.2 CC([O-])=O T35375 [2,0,0,0,0,0|0,1,0]=3 109 B3R0.2 CC([O-])=O T8129 [2,0,0,0,0,0|0,1,0]=3 110 B3R0.2 CC([O-])C T19372 [2,0,0,0,0,0|0,0,2]=4 111 B3R0.2 CC([S-])=O T22402 [2,0,0,0,0,0|0,0,1]=3 112 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|2,0,0]=4 113 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 114 B3R0.2 NC(N)=O T20188 [2,0,0,0,0,0|2,0,0]=4 115 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,1]=3 116 B5R0.3 CNC(=S)NC T40615 [1,1,0,0,0,0|1,1,0]=4 117 B5R0.3 OCC(S)CS T0781 [1,1,0,0,0,0|0,1,1]=4 118 B5R0.5 CC(=C)C(N)=O TN7113 [1,1,0,0,0,0|1,0,1]=4 119 B5R0.5 CC(=O)C(O)=O T4804 [1,1,0,0,0,0|0,1,1]=4 120 B5R0.5 CC(=O)C([O-])=O T7717 [1,1,0,0,0,0|0,1,1]=4 121 B5R0.5 CC(O)C(C)O T19094 [1,1,0,0,0,0|0,0,2]=4 122 B5R0.5 CC(O)C(O)=O TN6945 [1,1,0,0,0,0|1,0,0]=3 123 B5R0.5 CC(O)C([O-])=O T20574 [1,1,0,0,0,0|1,0,0]=3 124 B5R0.5 CC(O)C([O-])=O T32809 [1,1,0,0,0,0|1,0,0]=3 125 B5R0.5 CC(O)C([O-])=O T5220 [1,1,0,0,0,0|1,0,0]=3 126 B5R0.5 CN(C)C(C)=O T19439 [1,1,0,0,0,0|1,0,0]=3 127 B5R0.5 C[C@@H](N)C(O)=O T4811 [1,1,0,0,0,0|1,0,0]=3 128 B5R0.5 C[C@@H](O)C(O)=O T10943 [1,1,0,0,0,0|1,0,0]=3 129 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,0,2]=4 130 B5R0.5 C[C@H](N)C(O)=O TJO2729 [1,1,0,0,0,0|1,0,0]=3 131 B5R0.5 C[C@H](N)C(O)=O TN1003 [1,1,0,0,0,0|1,0,0]=3 132 B5R0.5 C[C@H](O)C(O)=O T4845 [1,1,0,0,0,0|1,0,0]=3 133 B5R0.5 C[C@H](O)C([O-])=O T4103 [1,1,0,0,0,0|1,0,0]=3 134 B5R0.5 O=C(O)[C@H](C)N T34103 [1,1,0,0,0,0|1,0,0]=3 135 B5R0.5 OC(=O)C(Cl)Br T9288 [1,1,0,0,0,0|2,0,0]=4 136 B5R0.5 [O-]C(=O)C(Cl)Cl T3604 [1,1,0,0,0,0|2,0,0]=4 137 B5R0.2 CCCSSC T39668 [1,1,0,0,0,0|0,0,1]=3 138 B7R0.2 CCC(C)CC(O)=O T19122 [0,2,0,0,0,0|2,0,0]=4 139 B7R0.2 CCC(O)CC(O)=O T19121 [0,2,0,0,0,0|2,0,0]=4 140 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|0,1,0]=3 141 B7R0.2 NCC(O)CC(O)=O T0028 [0,2,0,0,0,0|2,0,0]=4 142 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [0,2,0,0,0,0|2,0,0]=4 144 B7R0.3 CO/C=C/C(=O)OC TN6402 [0,2,0,0,0,0|0,1,1]=4 145 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|1,0,0]=3 146 B7R0.5 CC/C=C(\C)C(O)=O T8052 [0,2,0,0,0,0|1,0,1]=4 147 B7R0.5 CCCC(=O)C(O)=O T13484 [0,2,0,0,0,0|1,0,1]=4 148 B7R0.5 CCCC(C)C(O)=O T5685 [0,2,0,0,0,0|1,0,1]=4 149 B7R0.5 CCCC(N)C(O)=O T11054 [0,2,0,0,0,0|2,0,0]=4 150 B7R0.5 CCC[C@H](N)C(O)=O T4788 [0,2,0,0,0,0|2,0,0]=4 151 B7R0.5 CCOC(=O)C(C)=O T8030 [0,2,0,0,0,0|0,1,1]=4 152 B7R0.5 CNCC(N)C([O-])=O T33346 [0,2,0,0,0,0|2,0,0]=4 153 B7R0.5 CSC[C@H](N)C(O)=O T8072 [0,2,0,0,0,0|1,0,0]=3 154 B7R0.5 C[Se]C[C@H](N)C(O)=O T7727 [0,2,0,0,0,0|1,1,0]=4 155 B7R0.5 NC(CCS)C(O)=O T4863 [0,2,0,0,0,0|2,0,0]=4 156 B7R0.5 NCC[C@H](N)C(O)=O T7595 [0,2,0,0,0,0|2,0,0]=4 157 B7R0.5 N[C@@H](CCO)C(O)=O T4757 [0,2,0,0,0,0|2,0,0]=4 158 B7R0.5 N[C@@H](CCS)C(O)=O T19392 [0,2,0,0,0,0|2,0,0]=4 159 B7R0.5 N[C@@H](CNC)C(O)=O T22911 [0,2,0,0,0,0|2,0,0]=4 160 B7R0.5 N[C@@H](CSS)C(O)=O T26269 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.10 CCC(O)C(=O)CC T20376 [0,2,0,0,0,0|1,0,0]=3 162 B7R0.10 [C@@H](C(=O)OC)(CS)N T1547 [0,2,0,0,0,0|2,0,0]=4 163 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,2,0,0,0,0|1,0,0]=3 164 B7R0.9 CC(C)(O)CC(O)=O T0613 [0,2,0,0,0,0|2,0,0]=4 165 B7R0.9 C[N+](C)(C)CC(O)=O T0019 [0,2,0,0,0,0|2,0,0]=4 166 B7R0.9 C[N+](C)(C)CC([O-])=O T3243 [0,2,0,0,0,0|2,0,0]=4 167 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,2,0,0,0,0|2,0,0]=4 168 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,2,0,0,0,0|2,0,0]=4 169 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,2,0,0,0,0|2,0,0]=4 170 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [0,2,0,0,0,0|2,0,0]=4 171 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [0,2,0,0,0,0|2,0,0]=4 172 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [0,2,0,0,0,0|2,0,0]=4 173 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,2,0,0,0,0|2,0,0]=4 174 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [0,2,0,0,0,0|2,0,0]=4 175 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [0,2,0,0,0,0|2,0,0]=4 176 B7R0.13 CCC(C)(O)C(O)=O T5550 [0,2,0,0,0,0|2,0,0]=4 177 B7R0.13 CC[C@@](C)(N)C(O)=O T20589 [0,2,0,0,0,0|2,0,0]=4 178 B7R0.15 CCC(CC)C(O)=O T8027 [0,2,0,0,0,0|2,0,0]=4 179 B7R0.4 NCCCCC(O)=O T5089 [0,2,0,0,0,0|2,0,0]=4 180 B7R0.4 OC(=O)COCCBr T14786 [0,2,0,0,0,0|1,1,0]=4 181 B7R0.6 CC(=O)CCC(O)=O T5551 [0,2,0,0,0,0|1,0,1]=4 182 B7R0.6 CC(=O)NCC(O)=O T4822 [0,2,0,0,0,0|2,0,0]=4 183 B7R0.6 CC(C)CCC(O)=O T19138 [0,2,0,0,0,0|2,0,0]=4 184 B7R0.8 CP(O)(=O)CCCN T23368 [0,2,0,0,0,0|2,0,0]=4 185 B5R1.1 C1CC=CO1 T0654 [1,0,0,1,0,0|0,1,1]=4 186 B7R1.2 CC1=CCC(=O)O1 T7995 [0,1,0,1,0,0|2,0,0]=4 187 B7R1.2 O=C1CCC(=O)O1 T18723 [0,1,0,1,0,0|2,0,0]=4 188 B7R1.2 OC1CCC(=O)N1 TN3117 [0,1,0,1,0,0|2,0,0]=4 189 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|1,0,0]=3 190 B7R1.3 O=C1NCCC=C1 TN3081 [0,1,0,1,0,0|1,0,1]=4 191 B7R1.3 O=C1OCCCO1 T21150 [0,1,0,1,0,0|2,0,0]=4 192 B7R1.4 CC1OCCC1=O T8050 [0,1,0,1,0,0|0,1,0]=3 193 B7R1.4 CN1CCCC1=O T5851 [0,1,0,1,0,0|1,0,0]=3 194 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|2,0,0]=4 195 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|1,1,0]=4 196 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|2,0,0]=4 197 B7R1.4 [C@H]1(N)CONC1=O T0710 [0,1,0,1,0,0|1,1,0]=4 198 B7R1.18 OC(=O)C1CCN1 T8100 [0,1,0,1,0,0|2,0,0]=4 199 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,1,0,1,0,0|2,0,0]=4 200 B7R1.19 NC1(CC1)C(O)=O T4752 [0,1,0,1,0,0|2,0,0]=4