0 B8R0.7 CC(=O)NCCCCN T7508 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.7 CCCCCCC(C)=O TN6693 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.7 CS(=O)CCCN=C=S T15544 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.7 NCCCCCC(O)=O T0881 [0,0,0,0,0,0|2,0,0]=2 4 B8R0.7 NCCCCNC(N)=N T4808 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.7 NCCCCNC(N)=N T4808L [0,0,0,0,0,0|4,0,0]=4 6 B8R0.7 NCCOCCC(O)=O T14222 [0,0,0,0,0,0|3,0,0]=3 7 B8R0.7 OC(=O)CCOCC#C T16583 [0,0,0,0,0,0|2,0,2]=4 8 B8R0.7 OC(=O)CCOCCBr T14783 [0,0,0,0,0,0|3,0,0]=3 9 B8R0.7 OCCOCCC(O)=O T15510 [0,0,0,0,0,0|3,0,0]=3 10 B7R0.1 CCCCCCCO TN6893 [1,0,0,0,0,0|0,0,2]=3 11 B7R0.1 CCCSSCCC TN6758 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.1 CNCCOCCO T32120 [1,0,0,0,0,0|3,0,0]=4 13 B7R0.1 COCCOCCBr T18161 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.1 COCCOCCN T15842 [1,0,0,0,0,0|3,0,0]=4 15 B7R0.4 NCCCCC(O)=O T5089 [1,0,0,0,0,0|2,0,0]=3 16 B7R0.4 OC(=O)COCCBr T14786 [1,0,0,0,0,0|3,0,0]=4 17 B9R0.1 CN[C@H](C)CCC=C(C)C T27155 [0,1,0,0,0,0|2,0,1]=4 18 B9R0.1 COC(=O)CCCC(O)=O T4764 [0,1,0,0,0,0|2,0,1]=4 19 B9R0.2 CC(=O)NCCCCCN T5222 [0,1,0,0,0,0|1,0,0]=2 20 B9R0.2 CCCCC/C=C/C(O)=O T5261 [0,1,0,0,0,0|1,0,1]=3 21 B9R0.2 CCCCCCCC(C)=O T29360 [0,1,0,0,0,0|0,0,0]=1 22 B9R0.2 CCCCCCCC(C)O TN6692 [0,1,0,0,0,0|0,0,2]=3 23 B9R0.2 CCCCCCCC(O)=O T3946 [0,1,0,0,0,0|1,0,0]=2 24 B9R0.2 CCCCCNCC(N)=O T24465 [0,1,0,0,0,0|1,0,0]=2 25 B9R0.2 CCCCCNCC(N)=O T50055 [0,1,0,0,0,0|1,0,0]=2 26 B9R0.2 CNCCOCCC(O)=O T16047 [0,1,0,0,0,0|2,0,0]=3 27 B9R0.2 COCCOCCC(O)=O T15841 [0,1,0,0,0,0|2,0,0]=3 28 B9R0.2 CS(=O)CCCCN=C=S TQ0207 [0,1,0,0,0,0|2,0,1]=4 29 B9R0.2 C[S@](CCCCN=C=S)=O T8281 [0,1,0,0,0,0|2,0,1]=4 30 B9R0.2 NCCSSCCC(O)=O T14258 [0,1,0,0,0,0|3,0,0]=4 31 B9R0.2 NOCCCCCC(O)=O T18489 [0,1,0,0,0,0|2,0,0]=3 32 B9R0.2 OC(=O)CCCCCC#C T17345 [0,1,0,0,0,0|1,0,1]=3 33 B9R0.4 NCCC[C@@H](N)CC(O)=O T29260 [0,1,0,0,0,0|2,0,0]=3 34 B9R0.46 COC(=O)CCOCCO T15511 [0,1,0,0,0,0|2,0,0]=3 35 B9R0.47 CCCCCC(C)C(O)=O T8008 [0,1,0,0,0,0|1,0,0]=2 36 B9R0.47 CCSCC[C@@H](C(O)=O)N T20128 [0,1,0,0,0,0|2,0,0]=3 37 B9R0.47 NCCCCC(N)C(O)=O T19290 [0,1,0,0,0,0|2,0,0]=3 38 B9R0.47 NCCCC[C@@H](N)C(O)=O T21054 [0,1,0,0,0,0|2,0,0]=3 39 B9R0.47 NCCCC[C@@H](N)C(O)=O T33065 [0,1,0,0,0,0|2,0,0]=3 40 B9R0.47 NCCCC[C@H](N)C(N)=O T32814 [0,1,0,0,0,0|2,0,0]=3 41 B9R0.47 NCCCC[C@H](N)C(O)=O T21053 [0,1,0,0,0,0|2,0,0]=3 42 B9R0.47 NCCCC[C@H](N)C(O)=O T21055 [0,1,0,0,0,0|2,0,0]=3 43 B9R0.47 NCCCC[C@H](N)C(O)=O T2A2498 [0,1,0,0,0,0|2,0,0]=3 44 B9R0.47 NCCCC[C@H](N)C(O)=O T2A2498L2 [0,1,0,0,0,0|2,0,0]=3 45 B9R0.47 NCCCC[C@H](N)C(O)=O T32815 [0,1,0,0,0,0|2,0,0]=3 46 B9R0.47 NCCCC[C@H](N)C(O)=O T32819 [0,1,0,0,0,0|2,0,0]=3 47 B9R0.47 NCCCC[C@H](N)C(O)=O T33047 [0,1,0,0,0,0|2,0,0]=3 48 B9R0.47 NCCCC[C@H](N)C(O)=O T33050 [0,1,0,0,0,0|2,0,0]=3 49 B9R0.47 NCCCC[C@H](N)C(O)=O T33051 [0,1,0,0,0,0|2,0,0]=3 50 B9R0.47 NCCCC[C@H](N)C(O)=O T33054 [0,1,0,0,0,0|2,0,0]=3 51 B9R0.47 NCCCC[C@H](N)C(O)=O T33056 [0,1,0,0,0,0|2,0,0]=3 52 B9R0.47 NCCCC[C@H](N)C(O)=O T33057 [0,1,0,0,0,0|2,0,0]=3 53 B9R0.47 NCCCC[C@H](N)C(O)=O T33060 [0,1,0,0,0,0|2,0,0]=3 54 B9R0.47 NCCCC[C@H](N)C(O)=O T33061 [0,1,0,0,0,0|2,0,0]=3 55 B9R0.47 NCCCC[C@H](N)C(O)=O T33063 [0,1,0,0,0,0|2,0,0]=3 56 B9R0.47 NCCCC[C@H](N)C(O)=O T33089 [0,1,0,0,0,0|2,0,0]=3 57 B9R0.47 NCCCC[C@H](N)C(O)=O T8071 [0,1,0,0,0,0|2,0,0]=3 58 B9R0.47 NCCCC[C@H]([NH3+])C(O)=O T2A2498L [0,1,0,0,0,0|2,0,0]=3 59 B9R0.47 NCCOC[C@H](N)C(O)=O T11795 [0,1,0,0,0,0|3,0,0]=4 60 B9R0.47 NCC[Se]C[C@H](N)C(O)=O T26183 [0,1,0,0,0,0|3,0,0]=4 61 B9R0.47 N[C@@H](CCCCN)C(O)=O T24153 [0,1,0,0,0,0|2,0,0]=3 62 B9R0.47 N[C@@H](CCCCN)C(O)=O T2A2498L3 [0,1,0,0,0,0|2,0,0]=3 63 B9R0.47 N[C@@H](CSCCN)C(O)=O T34844 [0,1,0,0,0,0|3,0,0]=4 64 B9R0.55 CC(=O)NCCCC(O)=O T4728 [0,1,0,0,0,0|2,0,1]=4 65 B9R0.55 CC(=O)OCCCC(O)=O T23605 [0,1,0,0,0,0|2,0,1]=4 66 B9R0.55 OC(=O)CCCCC(O)=O T2228 [0,1,0,0,0,0|2,0,1]=4 67 B9R0.55 OC(=O)CCCCC(O)=O T7146 [0,1,0,0,0,0|2,0,1]=4 68 B9R1.6 OC(=O)C1CCCCC1 T5563 [0,0,0,1,0,0|1,0,0]=2 69 B9R1.6 OC(=O)C1CCCCN1 T4819 [0,0,0,1,0,0|2,0,0]=3 70 B9R1.6 OC(=O)C1CCNCC1 T22348 [0,0,0,1,0,0|2,0,0]=3 71 B9R1.6 OC(=O)[C@@H]1CCCCN1 T4762 [0,0,0,1,0,0|2,0,0]=3 72 B9R1.6 OC(=O)[C@H]1CCCCN1 T13634 [0,0,0,1,0,0|2,0,0]=3 73 B9R1.6 OC(=O)[C@H]1CCCNC1 T20114 [0,0,0,1,0,0|2,0,0]=3 74 B9R1.6 OC([C@@H]1CCCNC1)=O T22482 [0,0,0,1,0,0|2,0,0]=3 75 B9R1.6 [O-][N+](=O)C1CCCCC1 T20405 [0,0,0,1,0,0|2,0,0]=3 76 B9R1.41 CN1CCC[C@H]1C(O)=O T40569 [0,0,0,1,0,0|2,0,0]=3 77 B9R1.41 NC1CCCC1C(O)=O T27023 [0,0,0,1,0,0|2,0,0]=3 78 B6R0.6 CCC/C=C/C=O T8099 [2,0,0,0,0,0|0,0,2]=4 79 B6R0.6 CCCCCCO TN6891 [2,0,0,0,0,0|0,0,1]=3 80 B6R0.6 NCCCCCN T4895 [2,0,0,0,0,0|2,0,0]=4 81 B6R0.4 CCOCC(O)=O T37501 [2,0,0,0,0,0|2,0,0]=4 82 B6R0.4 COCCC(O)=O T20899 [2,0,0,0,0,0|2,0,0]=4 83 B6R0.4 CSCCC(O)=O T5285 [2,0,0,0,0,0|2,0,0]=4 84 B6R0.4 NCCCC(O)=O T0508 [2,0,0,0,0,0|2,0,0]=4 85 B8R0.4 NCCCCCCCN T7998 [1,1,0,0,0,0|1,0,1]=4 86 B8R0.6 CCCCCC(O)CC TN1267 [1,1,0,0,0,0|0,0,1]=3 87 B8R0.5 CCCC(C)OC(N)=O T32052 [1,1,0,0,0,0|2,0,0]=4 88 B8R0.5 CCOC(=O)CC(C)=O T15254 [1,1,0,0,0,0|1,0,1]=4 89 B8R0.8 C(=O)([C@@H](N)CCCN)O T0737 [1,1,0,0,0,0|2,0,0]=4 90 B8R0.8 CCCCC(C)C(O)=O T8080 [1,1,0,0,0,0|1,0,0]=3 91 B8R0.8 CCCCC(O)C(O)=O T5224 [1,1,0,0,0,0|1,0,0]=3 92 B8R0.8 CCCC[C@H](N)C(O)=O T4765 [1,1,0,0,0,0|1,0,0]=3 93 B8R0.8 COCCC(N)C(O)=O T33328 [1,1,0,0,0,0|2,0,0]=4 94 B8R0.8 CSCCC(N)C(O)=O TJO2742 [1,1,0,0,0,0|2,0,0]=4 95 B8R0.8 CSCCC(O)C(O)=O T20705 [1,1,0,0,0,0|2,0,0]=4 96 B8R0.8 CSCCC(O)C([O-])=O T5082 [1,1,0,0,0,0|2,0,0]=4 97 B8R0.8 CSCC[C@H](N)C(O)=O T32390 [1,1,0,0,0,0|2,0,0]=4 98 B8R0.8 CSCC[C@H](N)C(O)=O T4844 [1,1,0,0,0,0|2,0,0]=4 99 B8R0.8 C[75Se]CC[C@H](N)C(O)=O T34608 [1,1,0,0,0,0|2,0,0]=4 100 B8R0.8 C[Se]CCC(N)C(O)=O T1658 [1,1,0,0,0,0|2,0,0]=4 101 B8R0.8 C[Se]CC[C@H](N)C(O)=O T5372 [1,1,0,0,0,0|2,0,0]=4 102 B8R0.8 NCCC[C@@H](N)C(O)=O T0551 [1,1,0,0,0,0|2,0,0]=4 103 B8R0.8 NCCC[C@H](N)C(O)=O T2O2701 [1,1,0,0,0,0|2,0,0]=4 104 B8R0.9 COC(=O)CCC(C)=O TN4548 [1,1,0,0,0,0|1,0,1]=4 105 B8R0.9 COC(C)COC(C)=O T20988 [1,1,0,0,0,0|2,0,0]=4 106 B8R0.28 CC(=O)CC/C=C(/C)C TN6832 [1,1,0,0,0,0|0,0,2]=4 107 B8R0.28 CC(C)CCCC(C)N T22389 [1,1,0,0,0,0|1,0,1]=4 108 B10R0.3 CC(CCO)CCC=C(C)C T3240 [0,2,0,0,0,0|1,0,1]=4 109 B10R0.3 C[C@@H](CCO)CCC=C(C)C T8266 [0,2,0,0,0,0|1,0,1]=4 110 B10R0.3 C[C@H](CCO)CCC=C(C)C TN4931 [0,2,0,0,0,0|1,0,1]=4 111 B10R0.59 COC(=O)CCCC(=O)OC T20909 [0,2,0,0,0,0|1,0,1]=4 112 B10R0.82 NCC(O)CCC(N)C(O)=O T4937 [0,2,0,0,0,0|2,0,0]=4 113 B10R0.82 NC[C@H](O)CC[C@H](N)C(O)=O T19394 [0,2,0,0,0,0|2,0,0]=4 114 B10R0.4 C(CCCCC)CCC(C)C T29356 [0,2,0,0,0,0|1,0,1]=4 115 B10R0.4 CC(=O)CCCCCCC=C T29489 [0,2,0,0,0,0|0,0,0]=2 116 B10R0.4 CCCCCCCCC(C)C T31326 [0,2,0,0,0,0|1,0,1]=4 117 B10R0.4 CCCCCCCCC(O)=O T3947 [0,2,0,0,0,0|1,0,0]=3 118 B10R0.4 CCCCCCCC[C@@H](C)Br T31325 [0,2,0,0,0,0|1,0,1]=4 119 B10R0.4 CCCCCCCC[C@@H](C)O T31300 [0,2,0,0,0,0|0,0,2]=4 120 B10R0.4 CCCCCCCOC(C)=O TN6701 [0,2,0,0,0,0|0,0,0]=2 121 B10R0.4 NCCCCCCCC(O)=O T8102 [0,2,0,0,0,0|1,0,0]=3 122 B10R0.4 NCCOCCOCC(O)=O T15459 [0,2,0,0,0,0|2,0,0]=4 123 B10R0.4 O=S(CCCCCN=C=S)C T26605 [0,2,0,0,0,0|1,0,1]=4 124 B10R0.4 OCCOCCOCC(O)=O T15521 [0,2,0,0,0,0|2,0,0]=4 125 B10R0.6 CCCCCC(CC(O)=O)O T9719 [0,2,0,0,0,0|1,0,0]=3 126 B10R0.22 OP(O)(=O)CCCCCCBr T14056 [0,2,0,0,0,0|2,0,0]=4 127 B10R0.55 COC(=O)CCCCC(O)=O T33475 [0,2,0,0,0,0|1,0,1]=4 128 B10R0.74 CCCCCCCC(=O)OC TN6890 [0,2,0,0,0,0|0,0,0]=2 129 B10R0.74 CCCCCCC[C@@H](C)CC T31327 [0,2,0,0,0,0|1,0,1]=4 130 B10R0.74 ICC(=O)NCCCCC#C T15543 [0,2,0,0,0,0|0,0,2]=4 131 B10R0.75 C(=O)([C@@H](N)CSCCCO)O T1481 [0,2,0,0,0,0|2,0,0]=4 132 B10R0.75 CCCCCCC(N)C(O)=O T9493 [0,2,0,0,0,0|1,0,0]=3 133 B10R0.75 CCCCCCC(O)C(O)=O T7481 [0,2,0,0,0,0|1,0,0]=3 134 B10R0.75 NCCCSC[C@H](N)C(O)=O T29988 [0,2,0,0,0,0|2,0,0]=4 135 B10R0.75 NCCC[Se]C[C@H](N)C(O)=O T34606 [0,2,0,0,0,0|2,0,0]=4 136 B10R0.75 N[C@@H](CCSCCO)C(O)=O T34636 [0,2,0,0,0,0|2,0,0]=4 137 B10R0.78 CCCCC(C)CCC(O)=O T8089 [0,2,0,0,0,0|1,0,0]=3 138 B10R0.97 CC(C)CCNCCC(C)C T20517 [0,2,0,0,0,0|1,0,1]=4 139 B10R0.97 OC(=O)CCCCCC(O)=O T4795 [0,2,0,0,0,0|1,0,1]=4 140 B10R0.15 C[N+](C)(C)CCCCC([O-])=O T19274 [0,2,0,0,0,0|2,0,0]=4 141 B10R0.1 CCCCCCC(Cl)CCC T29433 [0,2,0,0,0,0|1,0,1]=4 142 B10R0.1 CCCCCC[C@H](C)CCC T31329 [0,2,0,0,0,0|1,0,1]=4 143 B10R0.1 CCCCCC[C@H](O)CCC T21104 [0,2,0,0,0,0|0,0,2]=4 144 B10R0.83 NCCCC[C@H](N)C(=O)CCl T33052 [0,2,0,0,0,0|1,0,0]=3 145 B10R0.83 NCCCC[C@H](N)C(=O)NO T33055 [0,2,0,0,0,0|2,0,0]=4 146 B8R1.5 CC1CCCCC1=O T36789 [1,0,0,1,0,0|0,0,0]=2 147 B8R1.5 NC1CCCNC1=O T13495 [1,0,0,1,0,0|2,0,0]=4 148 B8R1.22 O=C1CCCCCN1 T20386 [1,0,0,1,0,0|1,0,0]=3 149 B8R1.22 O=C1NCCCCC1 T20195 [1,0,0,1,0,0|1,0,0]=3 150 B8R1.22 O=C1NCCCCC1 T32363 [1,0,0,1,0,0|1,0,0]=3 151 B8R1.1 CCC1CCC(=O)O1 T8098 [1,0,0,1,0,0|1,0,0]=3 152 B8R1.1 COC1CCC(=O)N1 TN4855 [1,0,0,1,0,0|2,0,0]=4 153 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [1,0,0,1,0,0|1,0,0]=3 154 B8R1.4 CC1CCCC(C)N1 T1007 [1,0,0,1,0,0|1,0,1]=4 155 B8R1.4 CC1CCN=C(N)C1 T21700 [1,0,0,1,0,0|2,0,0]=4 156 B8R1.7 OC(=O)[C@@H]1CCCN1 T2O2683 [1,0,0,1,0,0|2,0,0]=4 157 B8R1.7 OC(=O)[C@H]1CCCN1 T5302 [1,0,0,1,0,0|2,0,0]=4 158 B8R1.7 OC([C@H]1NCCC1)=O TN1593 [1,0,0,1,0,0|2,0,0]=4 159 B10R1.13 OC1CCC(CC1)C(O)=O T19135 [0,1,0,1,0,0|1,0,0]=3 160 B10R1.13 O[C@H]1CC[C@@H](CC1)C(O)=O T8091 [0,1,0,1,0,0|1,0,0]=3 161 B10R1.194 CC1C(O)OCC1C(C)=O T25170 [0,1,0,1,0,0|1,0,0]=3 162 B10R1.61 ON1CCCCC1C(O)=O T19458 [0,1,0,1,0,0|2,0,0]=4 163 B10R1.15 COC(=O)C1CCCCC1 T22366 [0,1,0,1,0,0|0,0,0]=2 164 B10R1.128 C[N+]1(C)CCC[C@H]1C([O-])=O T23398 [0,1,0,1,0,0|2,0,0]=4 165 B10R1.128 C[N+]1(C)CCC[C@H]1C([O-])=O T5769 [0,1,0,1,0,0|2,0,0]=4 166 B10R1.128 C[N+]1(CCC[C@H]1C(=O)O)C T3251 [0,1,0,1,0,0|2,0,0]=4 167 B10R2.71 O=C1CC2CCC(C1)N2 T1702 [0,0,0,2,0,0|1,0,0]=3