0 B6R0.4 CCOCC(O)=O T37501 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.4 CN(C)NCCCl T32428 [0,0,0,0,0,0|4,0,0]=4 2 B6R0.4 COCCC(O)=O T20899 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.4 CSCCC(O)=O T5285 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.4 NC/C=C/C(O)=O T23414 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.4 NCCCC(O)=O T0508 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.4 NCCSC(N)=N T7543 [0,0,0,0,0,0|3,1,0]=4 7 B6R0.4 OC(=O)CCC#C T0580 [0,0,0,0,0,0|2,0,2]=4 8 B6R0.4 OC(=O)CCC=C T8032 [0,0,0,0,0,0|2,0,2]=4 9 B6R0.4 OC/C=C/C(O)=O T23473 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.4 [O-]C(=O)CCC#C T13893 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 C/C=C/C(O)=O T5301 [1,0,0,0,0,0|1,0,2]=4 12 B5R0.1 CC(C)=CCO T4747 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.1 CCCC([O-])=O T1393 [1,0,0,0,0,0|1,0,0]=2 14 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|1,0,0]=2 15 B5R0.1 CCSC(N)=N T22761 [1,0,0,0,0,0|2,1,0]=4 16 B5R0.1 CNCC(O)=O T6975 [1,0,0,0,0,0|2,0,0]=3 17 B5R0.1 C[C@@H](CCO)O T9257 [1,0,0,0,0,0|1,0,2]=4 18 B5R0.1 C[C@@H](O)CCO T19538 [1,0,0,0,0,0|1,0,2]=4 19 B5R0.1 NC(=O)CC#N T20453 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.1 NCCC(O)=O T0627 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.1 NCCP(O)=O TN2749 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.1 NCCS(O)=O T5225 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 NOCC(O)=O T29033 [1,0,0,0,0,0|3,0,0]=4 24 B5R0.1 NOCC(O)=O T5880 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.2 CCCSSC T39668 [1,0,0,0,0,0|1,1,0]=3 26 B7R0.2 CCC(C)CC(O)=O T19122 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.2 CCC(O)CC(O)=O T19121 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.2 NCC(O)CC(O)=O T0028 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,1,0,0,0,0|3,0,0]=4 31 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [0,1,0,0,0,0|3,0,0]=4 32 B7R0.3 CO/C=C/C(=O)OC TN6402 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.3 COC(=O)CCCN T22364 [0,1,0,0,0,0|2,0,0]=3 34 B7R0.4 NCCCCC(O)=O T5089 [0,1,0,0,0,0|2,0,0]=3 35 B7R0.4 OC(=O)COCCBr T14786 [0,1,0,0,0,0|2,0,0]=3 36 B7R0.5 CC/C=C(\C)C(O)=O T8052 [0,1,0,0,0,0|2,0,1]=4 37 B7R0.5 CCCC(=O)C(O)=O T13484 [0,1,0,0,0,0|2,0,0]=3 38 B7R0.5 CCCC(C)C(O)=O T5685 [0,1,0,0,0,0|2,0,0]=3 39 B7R0.5 CCCC(N)C(O)=O T11054 [0,1,0,0,0,0|2,0,0]=3 40 B7R0.5 CCC[C@H](N)C(O)=O T4788 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.5 CCOC(=O)C(C)=O T8030 [0,1,0,0,0,0|2,0,0]=3 42 B7R0.5 CNCC(N)C([O-])=O T33346 [0,1,0,0,0,0|3,0,0]=4 43 B7R0.5 CSC[C@H](N)C(O)=O T8072 [0,1,0,0,0,0|3,0,0]=4 44 B7R0.5 C[Se]C[C@H](N)C(O)=O T7727 [0,1,0,0,0,0|3,0,0]=4 45 B7R0.5 NC(CCS)C(O)=O T4863 [0,1,0,0,0,0|3,0,0]=4 46 B7R0.5 NCC[C@H](N)C(O)=O T7595 [0,1,0,0,0,0|3,0,0]=4 47 B7R0.5 N[C@@H](CCO)C(O)=O T4757 [0,1,0,0,0,0|3,0,0]=4 48 B7R0.5 N[C@@H](CCS)C(O)=O T19392 [0,1,0,0,0,0|3,0,0]=4 49 B7R0.5 N[C@@H](CNC)C(O)=O T22911 [0,1,0,0,0,0|3,0,0]=4 50 B7R0.6 CC(=O)CCC(O)=O T5551 [0,1,0,0,0,0|2,0,1]=4 51 B7R0.6 CC(=O)NCC(O)=O T4822 [0,1,0,0,0,0|2,0,1]=4 52 B7R0.6 CC(C)CCC(O)=O T19138 [0,1,0,0,0,0|2,0,0]=3 53 B7R0.8 CP(O)(=O)CCCN T23368 [0,1,0,0,0,0|3,0,0]=4 54 B7R0.8 CP([O-])(=O)OCCN T26380 [0,1,0,0,0,0|2,0,0]=3 55 B7R0.8 CS(=O)(=O)SCCN T19437 [0,1,0,0,0,0|2,1,0]=4 56 B7R0.8 NCCOP(O)(O)=O T4881 [0,1,0,0,0,0|3,0,0]=4 57 B7R0.8 NCCOP([O-])([O-])=O T34032 [0,1,0,0,0,0|3,0,0]=4 58 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,1,0,0|3,0,0]=4 59 B7R1.3 CC1CCOCO1 T21291 [0,0,0,1,0,0|2,0,1]=4 60 B7R1.3 NN1CCCCC1 T0533 [0,0,0,1,0,0|3,0,0]=4 61 B7R1.3 O=C1CCCCO1 T4821 [0,0,0,1,0,0|0,0,0]=1 62 B7R1.3 O=C1NCCC=C1 TN3081 [0,0,0,1,0,0|1,0,2]=4 63 B7R1.3 O=C1OCCCO1 T21150 [0,0,0,1,0,0|1,0,0]=2 64 B7R1.14 O=[S]1(=O)CCCN1 T8615 [0,0,0,1,0,0|3,0,0]=4 65 B7R1.18 OC(=O)C1CCN1 T8100 [0,0,0,1,0,0|3,0,0]=4 66 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,0,0,1,0,0|3,0,0]=4 67 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,1]=4 68 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 69 B4R0.1 COC(C)=N T24458 [2,0,0,0,0,0|1,0,0]=3 70 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|1,0,0]=3 71 B4R0.1 NC(=O)CI T8897 [2,0,0,0,0,0|2,0,0]=4 72 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|2,0,0]=4 73 B4R0.1 NCC(O)=O T2O2728 [2,0,0,0,0,0|2,0,0]=4 74 B4R0.1 NCC([O-])=O T4505 [2,0,0,0,0,0|2,0,0]=4 75 B4R0.1 NCC([O-])=O T4512 [2,0,0,0,0,0|2,0,0]=4 76 B4R0.1 OCC(O)=O T5985 [2,0,0,0,0,0|2,0,0]=4 77 B4R0.1 [O-]C(=O)CS T8530 [2,0,0,0,0,0|2,0,0]=4 78 B4R0.1 [O-]CC([O-])=O T2410 [2,0,0,0,0,0|2,0,0]=4 79 B4R0.2 CCNCC T31448 [2,0,0,0,0,0|1,0,1]=4 80 B4R0.2 CCNCC T9038 [2,0,0,0,0,0|1,0,1]=4 81 B4R0.2 CNCCO TN2779 [2,0,0,0,0,0|2,0,0]=4 82 B4R0.2 CSCC=C T5579 [2,0,0,0,0,0|1,0,1]=4 83 B6R0.1 COC(=O)CCN T8097 [1,1,0,0,0,0|1,0,0]=3 84 B6R0.1 NCC(=O)O[Ru]Cl T6454 [1,1,0,0,0,0|2,0,0]=4 85 B6R0.2 CC(=O)CC([O-])=O T13528 [1,1,0,0,0,0|1,0,1]=4 86 B6R0.2 CC(=O)CC([O-])=O T4854 [1,1,0,0,0,0|1,0,1]=4 87 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|1,0,0]=3 88 B6R0.2 CC(C)CC(O)=O T5609 [1,1,0,0,0,0|1,0,0]=3 89 B6R0.2 CC(C)OC([S-])=S T20111 [1,1,0,0,0,0|1,1,0]=4 90 B6R0.2 CC(CC(O)=O)N TN6756 [1,1,0,0,0,0|1,0,0]=3 91 B6R0.2 CC(O)CC(O)=O T4947 [1,1,0,0,0,0|1,0,0]=3 92 B6R0.2 CN(C)CC(O)=O T4120 [1,1,0,0,0,0|2,0,0]=4 93 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,1,0,0,0,0|1,0,0]=3 94 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,1,0,0,0,0|1,0,0]=3 95 B6R0.3 CC(CN)C(O)=O T4887 [1,1,0,0,0,0|2,0,0]=4 96 B6R0.3 CC(CO)C(O)=O T19619 [1,1,0,0,0,0|2,0,0]=4 97 B6R0.3 CC(CO)C([O-])=O T29401 [1,1,0,0,0,0|2,0,0]=4 98 B6R0.3 CCC(=O)C(O)=O T5060 [1,1,0,0,0,0|1,0,1]=4 99 B6R0.3 CCC(N)C(O)=O TN6936 [1,1,0,0,0,0|1,0,0]=3 100 B6R0.3 CCC(O)C([O-])=O T4738 [1,1,0,0,0,0|1,0,0]=3 101 B6R0.3 CC[C@@H](N)C(O)=O T19302 [1,1,0,0,0,0|1,0,0]=3 102 B6R0.3 CC[C@H](N)C(O)=O T5306 [1,1,0,0,0,0|1,0,0]=3 103 B6R0.3 C[C@@H](CN)C(O)=O T7357 [1,1,0,0,0,0|2,0,0]=4 104 B6R0.3 C[C@@H](CN)C(O)=O T7401 [1,1,0,0,0,0|2,0,0]=4 105 B6R0.3 NC(CO)C(O)=O T8363 [1,1,0,0,0,0|2,0,0]=4 106 B6R0.3 NC(CS)C(=O)O T8141 [1,1,0,0,0,0|2,0,0]=4 107 B6R0.3 NCC(N)C(O)=O T4755 [1,1,0,0,0,0|2,0,0]=4 108 B6R0.3 NC[C@H](N)C(O)=O T5978 [1,1,0,0,0,0|2,0,0]=4 109 B6R0.3 NC[C@H](N)C(O)=O T7335 [1,1,0,0,0,0|2,0,0]=4 110 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [1,1,0,0,0,0|2,0,0]=4 111 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [1,1,0,0,0,0|2,0,0]=4 112 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [1,1,0,0,0,0|2,0,0]=4 113 B6R0.3 N[C@@H](CS)C(O)=O T1547L [1,1,0,0,0,0|2,0,0]=4 114 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [1,1,0,0,0,0|2,0,0]=4 115 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [1,1,0,0,0,0|2,0,0]=4 116 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [1,1,0,0,0,0|2,0,0]=4 117 B6R0.3 N[C@H](CO)C(O)=O T8394 [1,1,0,0,0,0|2,0,0]=4 118 B6R0.3 N[C@H](CS)C(O)=O T10933 [1,1,0,0,0,0|2,0,0]=4 119 B6R0.3 O=C(O)[C@H](C)CO T19617 [1,1,0,0,0,0|2,0,0]=4 120 B6R0.3 OCC(O)C(O)=O T19289 [1,1,0,0,0,0|2,0,0]=4 121 B6R0.6 CC/C=C\CCO T22295 [1,1,0,0,0,0|2,0,0]=4 122 B6R0.6 CCC/C=C/C=O T8099 [1,1,0,0,0,0|1,0,0]=3 123 B6R0.6 CCC/C=C/CO TN5162 [1,1,0,0,0,0|1,0,0]=3 124 B6R0.6 CCCCCCO TN6891 [1,1,0,0,0,0|1,0,1]=4 125 B6R0.6 NCCOCCN T14009 [1,1,0,0,0,0|1,0,1]=4 126 B6R0.6 OCCOCCBr T14787 [1,1,0,0,0,0|1,0,1]=4 127 B6R0.6 OCCOCCO T21019 [1,1,0,0,0,0|1,0,1]=4 128 B8R0.2 C(=O)([C@@H](N)[C@H](CC)C)O T0063 [0,2,0,0,0,0|2,0,0]=4 129 B8R0.2 CCC(C)C(=O)C(O)=O T8264 [0,2,0,0,0,0|2,0,0]=4 130 B8R0.2 CC[C@@H](C)[C@H](C(O)=O)N T9143 [0,2,0,0,0,0|2,0,0]=4 131 B8R0.2 CC[C@@H](C)[C@H](N)C(O)=O T5219 [0,2,0,0,0,0|2,0,0]=4 132 B8R0.2 CC[C@H](C)[C@H](N)C(O)=O T30575 [0,2,0,0,0,0|2,0,0]=4 133 B8R0.5 CCCC(C)OC(N)=O T32052 [0,2,0,0,0,0|1,0,0]=3 134 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,2,0,0,0,0|1,0,1]=4 135 B8R0.19 CCC(C)CC(=O)CC TN3128 [0,2,0,0,0,0|1,0,0]=3 136 B8R0.23 CC(C)C(N)CC(O)=O T5569 [0,2,0,0,0,0|2,0,0]=4 137 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,2,0,0,0,0|2,0,0]=4 138 B8R0.23 CC(C)CC(N)C(O)=O T4772 [0,2,0,0,0,0|2,0,0]=4 139 B8R0.23 CC(C)C[C@@H](O)C(O)=O T19539 [0,2,0,0,0,0|2,0,0]=4 140 B8R0.23 CC(C)C[C@H](C(O)=O)N T9299 [0,2,0,0,0,0|2,0,0]=4 141 B8R0.23 CC(C)C[C@H](N)C(O)=O T3O2749 [0,2,0,0,0,0|2,0,0]=4 142 B8R0.23 CC(C)C[C@H](N)[13C](O)=O T32811 [0,2,0,0,0,0|2,0,0]=4 143 B8R0.23 CC(C)C[C@H](O)C(O)=O T5294 [0,2,0,0,0,0|2,0,0]=4 144 B8R0.8 C(=O)([C@@H](N)CCCN)O T0737 [0,2,0,0,0,0|2,0,0]=4 145 B8R0.8 CCCCC(C)C(O)=O T8080 [0,2,0,0,0,0|1,0,1]=4 146 B8R0.8 CCCCC(O)C(O)=O T5224 [0,2,0,0,0,0|2,0,0]=4 147 B8R0.8 CCCC[C@H](N)C(O)=O T4765 [0,2,0,0,0,0|2,0,0]=4 148 B8R0.8 CCCOC(=O)C(C)=C T20387 [0,2,0,0,0,0|0,0,0]=2 149 B8R0.8 COCCC(N)C(O)=O T33328 [0,2,0,0,0,0|2,0,0]=4 150 B8R0.8 CSCCC(=O)C([O-])=O T33519 [0,2,0,0,0,0|2,0,0]=4 151 B8R0.8 CSCCC(N)C(O)=O TJO2742 [0,2,0,0,0,0|2,0,0]=4 152 B8R0.8 CSCCC(O)C(O)=O T20705 [0,2,0,0,0,0|2,0,0]=4 153 B8R0.8 CSCCC(O)C([O-])=O T5082 [0,2,0,0,0,0|2,0,0]=4 154 B8R0.8 CSCC[C@H](N)C(O)=O T32390 [0,2,0,0,0,0|2,0,0]=4 155 B8R0.8 CSCC[C@H](N)C(O)=O T4844 [0,2,0,0,0,0|2,0,0]=4 156 B8R0.8 C[75Se]CC[C@H](N)C(O)=O T34608 [0,2,0,0,0,0|2,0,0]=4 157 B8R0.8 C[Se]CCC(N)C(O)=O T1658 [0,2,0,0,0,0|2,0,0]=4 158 B8R0.8 C[Se]CC[C@H](N)C(O)=O T5372 [0,2,0,0,0,0|2,0,0]=4 159 B8R0.8 NCCC[C@@H](N)C(O)=O T0551 [0,2,0,0,0,0|2,0,0]=4 160 B8R0.8 NCCC[C@H](N)C(O)=O T2O2701 [0,2,0,0,0,0|2,0,0]=4 161 B8R0.9 CN(CCC(C)=O)N=O T33708 [0,2,0,0,0,0|2,0,0]=4 162 B8R0.9 COC(=O)CCC(C)=O TN4548 [0,2,0,0,0,0|1,0,1]=4 163 B8R0.9 COC(C)COC(C)=O T20988 [0,2,0,0,0,0|0,0,0]=2 164 B8R0.7 CC(=O)NCCCCN T7508 [0,2,0,0,0,0|1,0,0]=3 165 B8R0.7 CCCCCCC(C)=O TN6693 [0,2,0,0,0,0|1,0,0]=3 166 B8R0.7 NCCCCCC(O)=O T0881 [0,2,0,0,0,0|2,0,0]=4 167 B8R0.7 NCCOCCC(O)=O T14222 [0,2,0,0,0,0|2,0,0]=4 168 B8R0.7 OC(=O)CCOCCBr T14783 [0,2,0,0,0,0|2,0,0]=4 169 B8R0.7 OCCOCCC(O)=O T15510 [0,2,0,0,0,0|2,0,0]=4 170 B8R0.28 CC(=O)CC/C=C(/C)C TN6832 [0,2,0,0,0,0|1,0,1]=4 171 B8R0.28 CC(=O)NCCC(O)=O T1373 [0,2,0,0,0,0|1,0,1]=4 172 B8R0.29 CC(C)(O)CCC([O-])=O T29058 [0,2,0,0,0,0|2,0,0]=4 173 B6R1.2 CC1=NCCN1 T21052 [1,0,0,1,0,0|2,0,0]=4 174 B6R1.2 CN1CCCC1 T8029 [1,0,0,1,0,0|2,0,0]=4 175 B6R1.2 N=C1CCCS1 T19958 [1,0,0,1,0,0|1,1,0]=4 176 B6R1.2 O=C1CCSC1 T37630 [1,0,0,1,0,0|1,0,0]=3 177 B6R1.2 O=C1NCCN1 T0630 [1,0,0,1,0,0|2,0,0]=4 178 B6R1.11 NC(=O)C1CO1 T31954 [1,0,0,1,0,0|2,0,0]=4 179 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,1,0,0|0,0,0]=2 180 B8R1.1 COC1CCC(=O)N1 TN4855 [0,1,0,1,0,0|2,0,0]=4 181 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,1,0,0|1,0,0]=3 182 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,1,0,1,0,0|0,0,2]=4 183 B8R1.4 CC1CCN=C(N)C1 T21700 [0,1,0,1,0,0|2,0,0]=4 184 B8R1.4 CC1CCOC(C)O1 T21290 [0,1,0,1,0,0|0,0,2]=4 185 B8R1.51 CC1(C)COC(N)=N1 T35183 [0,1,0,1,0,0|2,0,0]=4 186 B8R1.5 CC1CCCCC1=O T36789 [0,1,0,1,0,0|1,0,0]=3 187 B8R1.5 NC1CCCNC1=O T13495 [0,1,0,1,0,0|1,0,0]=3 188 B8R1.22 O=C1CCCCCN1 T20386 [0,1,0,1,0,0|1,0,0]=3 189 B8R1.22 O=C1NCCCCC1 T20195 [0,1,0,1,0,0|1,0,0]=3 190 B8R1.22 O=C1NCCCCC1 T32363 [0,1,0,1,0,0|1,0,0]=3 191 B8R1.7 OC(=O)[C@@H]1CCCN1 T2O2683 [0,1,0,1,0,0|2,0,0]=4 192 B8R1.7 OC(=O)[C@H]1CCCN1 T5302 [0,1,0,1,0,0|2,0,0]=4 193 B8R1.7 OC([C@H]1NCCC1)=O TN1593 [0,1,0,1,0,0|2,0,0]=4 194 B8R1.35 [O-][N+](=O)OCC1CO1 T31977 [0,1,0,1,0,0|2,0,0]=4 195 B8R1.78 NC1(CCC1)C(O)=O T22542 [0,1,0,1,0,0|2,0,0]=4