0 B8R0.7 CC(=O)OCCCCCl 13100 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.7 CCCCCCB(O)O 29486 [0,0,0,0,0,0|1,0,3]=4 2 B8R0.7 CCCCCCC(C)=O 26418 [0,0,0,0,0,0|1,0,2]=3 3 B8R0.7 CCCCCCC(C)O 21480 [0,0,0,0,0,0|1,0,3]=4 4 B8R0.7 CCCCCC[C@@H](C)O 6072 [0,0,0,0,0,0|1,0,3]=4 5 B8R0.7 CCCCCC[C@H](C)O 17259 [0,0,0,0,0,0|1,0,3]=4 6 B8R0.7 CCCCCC[C@H](C)O 6073 [0,0,0,0,0,0|1,0,3]=4 7 B8R0.7 COCCOCC(=O)Cl 36078 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.7 COCCOCC(=O)O 31986 [0,0,0,0,0,0|2,0,1]=3 9 B8R0.7 NCCCCCC(=O)O 35821 [0,0,0,0,0,0|1,0,2]=3 10 B8R0.7 O=C(O)CCCCCBr 3777 [0,0,0,0,0,0|1,0,2]=3 11 B7R0.1 CCCCC#CCO 13065 [1,0,0,0,0,0|0,0,3]=4 12 B7R0.1 CCCC\C=C\CO 18918 [1,0,0,0,0,0|0,0,1]=2 13 B7R0.4 C#CCCCC(=O)O 35033 [1,0,0,0,0,0|0,0,3]=4 14 B7R0.4 CC(=O)CCCCCl 29051 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.4 CCCCCB(O)O 27260 [1,0,0,0,0,0|1,0,2]=4 16 B7R0.4 CCCCCC(=O)Cl 21359 [1,0,0,0,0,0|1,0,1]=3 17 B7R0.4 CCCCCC(C)O 3094 [1,0,0,0,0,0|1,0,2]=4 18 B7R0.4 CCCCC[C@@H](C)O 6739 [1,0,0,0,0,0|1,0,2]=4 19 B7R0.4 CCCCC[C@H](C)O 6736 [1,0,0,0,0,0|1,0,2]=4 20 B7R0.4 CCC\C=C\B(O)O 4013 [1,0,0,0,0,0|1,0,1]=3 21 B7R0.4 CCC\C=C\C(C)=O 18920 [1,0,0,0,0,0|1,0,0]=2 22 B7R0.4 CCO\C=C\C(=O)O 20958 [1,0,0,0,0,0|1,0,0]=2 23 B7R0.4 COCCOC(=O)Cl 12774 [1,0,0,0,0,0|3,0,0]=4 24 B7R0.4 COC\C=C\B(O)O 26165 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.4 C\C=C\C=C\C(=O)[O-] 26113 [1,0,0,0,0,0|0,0,3]=4 26 B7R0.4 NCCCCC(=O)O 18964 [1,0,0,0,0,0|1,0,1]=3 27 B7R0.4 NCCCCC(=O)O 31880 [1,0,0,0,0,0|1,0,1]=3 28 B7R0.4 O=C(Cl)CCCCBr 36169 [1,0,0,0,0,0|2,0,1]=4 29 B7R0.4 O=C(Cl)CCCCCl 10919 [1,0,0,0,0,0|2,0,1]=4 30 B7R0.4 O=C(O)CCCCBr 3843 [1,0,0,0,0,0|1,0,1]=3 31 B9R0.2 CC(=O)OCCCCCCl 3676 [0,1,0,0,0,0|2,0,1]=4 32 B9R0.2 CCCCCCCC(=O)[O-] 12870 [0,1,0,0,0,0|0,0,3]=4 33 B9R0.4 CSCC[C@H](N)CC(=O)O 30081 [0,1,0,0,0,0|1,0,2]=4 34 B9R0.46 COC(=O)CCCCCBr 16910 [0,1,0,0,0,0|1,0,2]=4 35 B9R0.47 C=C(F)C(=O)OCCCC 32379 [0,1,0,0,0,0|3,0,0]=4 36 B9R0.47 NCCCCC(N)C(=O)O 12390 [0,1,0,0,0,0|1,0,2]=4 37 B9R0.47 NCCCCC(N)C(=O)O 12448 [0,1,0,0,0,0|1,0,2]=4 38 B9R0.47 NCCCC[C@@H](N)C(=O)O 13028 [0,1,0,0,0,0|1,0,2]=4 39 B9R0.47 NCCCC[C@@H](N)C(=O)O 17982 [0,1,0,0,0,0|1,0,2]=4 40 B9R0.47 NCCCC[C@@H](N)C(=O)O 6286 [0,1,0,0,0,0|1,0,2]=4 41 B9R0.47 NCCCC[C@H](N)C(=O)O 23203 [0,1,0,0,0,0|1,0,2]=4 42 B9R0.47 NCCCC[C@H](N)C(=O)O 36140 [0,1,0,0,0,0|1,0,2]=4 43 B9R0.47 NCCCC[C@H](N)C(=O)O 36361 [0,1,0,0,0,0|1,0,2]=4 44 B9R0.47 NCCCC[C@H](N)C(=O)O 7967 [0,1,0,0,0,0|1,0,2]=4 45 B9R0.47 N[C@@H](CCCCO)C(=O)O 29947 [0,1,0,0,0,0|1,0,2]=4 46 B9R0.48 CCOC(=O)\C=C\C(=O)[O-] 26661 [0,1,0,0,0,0|1,0,2]=4 47 B9R0.48 CCOC(=O)\C=C\C(C)=O 18129 [0,1,0,0,0,0|2,0,1]=4 48 B9R1.2 CCC1=CC=CC(O)=C1 10772 [0,0,0,1,0,0|1,0,2]=4 49 B9R1.6 CC(=O)N1CCCCC1 7729 [0,0,0,1,0,0|2,0,1]=4 50 B9R1.6 CC(N)C1=CCCCC1 36006 [0,0,0,1,0,0|2,0,1]=4 51 B9R1.6 NC(=O)C1CCCCN1 11795 [0,0,0,1,0,0|2,0,1]=4 52 B9R1.6 O=C(Cl)C1CCCCC1 35229 [0,0,0,1,0,0|1,0,2]=4 53 B9R1.6 O=C(O)C1=CCCCO1 19588 [0,0,0,1,0,0|1,0,0]=2 54 B9R1.6 O=C(O)C1CCCCC1 10570 [0,0,0,1,0,0|0,0,2]=3 55 B9R1.6 O=C(O)C1CCCCN1 7628 [0,0,0,1,0,0|1,0,1]=3 56 B9R1.6 O=C(O)C1CCCCN1 7717 [0,0,0,1,0,0|1,0,1]=3 57 B9R1.6 O=C(O)C1CCCCO1 19589 [0,0,0,1,0,0|1,0,1]=3 58 B9R1.6 O=C(O)C1CCCNC1 6793 [0,0,0,1,0,0|1,0,2]=4 59 B9R1.6 O=C(O)C1CCCOC1 19540 [0,0,0,1,0,0|1,0,2]=4 60 B9R1.6 O=C(O)C1CCNCC1 7718 [0,0,0,1,0,0|1,0,2]=4 61 B9R1.6 O=C(O)C1CCOCC1 9730 [0,0,0,1,0,0|1,0,2]=4 62 B9R1.6 O=C(O)C1CNCCN1 8582 [0,0,0,1,0,0|2,0,1]=4 63 B9R1.6 O=C(O)C1CSCCN1 11027 [0,0,0,1,0,0|2,0,1]=4 64 B9R1.6 O=C(O)N1CCCCC1 6791 [0,0,0,1,0,0|1,0,1]=3 65 B9R1.6 O=C(O)[C@@H]1CCCCN1 5567 [0,0,0,1,0,0|1,0,1]=3 66 B9R1.6 O=C(O)[C@@H]1CCCNC1 5658 [0,0,0,1,0,0|1,0,2]=4 67 B9R1.6 O=C(O)[C@@H]1CNCCN1 13115 [0,0,0,1,0,0|2,0,1]=4 68 B9R1.6 O=C(O)[C@@H]1CNCCN1 15229 [0,0,0,1,0,0|2,0,1]=4 69 B9R1.6 O=C(O)[C@H]1CCCCN1 5635 [0,0,0,1,0,0|1,0,1]=3 70 B9R1.6 O=C(O)[C@H]1CCCNC1 5657 [0,0,0,1,0,0|1,0,2]=4 71 B9R1.6 O=C(O)[C@H]1CNCCN1 13117 [0,0,0,1,0,0|2,0,1]=4 72 B9R1.6 O=C(O)[C@H]1CNCCN1 6078 [0,0,0,1,0,0|2,0,1]=4 73 B9R1.6 O=C(O)[C@H]1COCCN1 27275 [0,0,0,1,0,0|2,0,1]=4 74 B9R1.6 OB(O)C1=CCCCC1 18423 [0,0,0,1,0,0|1,0,1]=3 75 B9R1.13 O=C(Cl)OC1CCCC1 25250 [0,0,0,1,0,0|2,0,1]=4 76 B9R1.13 O=C(O)CC1CCCO1 15380 [0,0,0,1,0,0|1,0,2]=4 77 B9R1.13 O=C(O)C[C@@H]1CCCN1 15697 [0,0,0,1,0,0|1,0,2]=4 78 B9R1.41 CC1=C(C(=O)O)C=NO1 8652 [0,0,0,1,0,0|2,0,1]=4 79 B9R1.41 CC1=CSC=C1C(=O)O 24253 [0,0,0,1,0,0|1,0,2]=4 80 B9R1.41 CC1=NOC=C1C(=O)O 10465 [0,0,0,1,0,0|2,0,1]=4 81 B9R1.41 CC1=NSC=C1C(=O)O 24648 [0,0,0,1,0,0|2,0,1]=4 82 B9R1.41 CN1C=CC=C1C(=O)O 9181 [0,0,0,1,0,0|1,0,2]=4 83 B9R1.41 CN1C=NC=C1C(=O)O 20954 [0,0,0,1,0,0|2,0,1]=4 84 B9R1.41 CN1N=CC=C1C(=O)O 16306 [0,0,0,1,0,0|2,0,1]=4 85 B9R1.41 CN1N=NC=C1C(=O)O 34499 [0,0,0,1,0,0|3,0,0]=4 86 B9R1.41 NC1=C(C(=O)O)CCC1 19543 [0,0,0,1,0,0|1,0,2]=4 87 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O 23256 [0,0,0,1,0,0|1,0,2]=4 88 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 19520 [0,0,0,1,0,0|1,0,2]=4 89 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 23258 [0,0,0,1,0,0|1,0,2]=4 90 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 23259 [0,0,0,1,0,0|1,0,2]=4 91 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 27193 [0,0,0,1,0,0|1,0,2]=4 92 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O 23257 [0,0,0,1,0,0|1,0,2]=4 93 B6R0.6 CCCCCC=O 3077 [2,0,0,0,0,0|0,0,1]=3 94 B6R0.6 CCC\C=C\CO 18917 [2,0,0,0,0,0|0,0,1]=3 95 B6R0.6 O=CCCCCCl 27418 [2,0,0,0,0,0|1,0,1]=4 96 B6R0.4 C#CCCC(=O)O 32190 [2,0,0,0,0,0|0,0,2]=4 97 B6R0.4 C=CCCC(=O)O 20009 [2,0,0,0,0,0|0,0,2]=4 98 B6R0.4 CC(=O)CCCCl 17207 [2,0,0,0,0,0|2,0,0]=4 99 B6R0.4 CCCCB(O)O 1765 [2,0,0,0,0,0|1,0,1]=4 100 B6R0.4 CCCCC(=O)Cl 21358 [2,0,0,0,0,0|1,0,0]=3 101 B6R0.4 CCCCC(=O)[O-] 27064 [2,0,0,0,0,0|0,0,1]=3 102 B6R0.4 CCCC[C@@H](C)O 6730 [2,0,0,0,0,0|1,0,1]=4 103 B6R0.4 CCCC[C@H](C)O 6732 [2,0,0,0,0,0|1,0,1]=4 104 B6R0.4 CCNCC(=O)O 23122 [2,0,0,0,0,0|1,0,0]=3 105 B6R0.4 CC\C=C\C(C)=O 32068 [2,0,0,0,0,0|1,0,0]=3 106 B6R0.4 CO\C=C\C(C)=O 28206 [2,0,0,0,0,0|2,0,0]=4 107 B6R0.4 O=C(Cl)CCCCl 32347 [2,0,0,0,0,0|2,0,0]=4 108 B6R0.4 O=C(O)CCCBr 3754 [2,0,0,0,0,0|1,0,0]=3 109 B6R0.4 O=C(O)CCCS 36247 [2,0,0,0,0,0|1,0,0]=3 110 B8R0.1 C=COC(=O)CCCC 13121 [1,1,0,0,0,0|2,0,0]=4 111 B8R0.4 CCCCC\C=C\CO 18916 [1,1,0,0,0,0|0,0,1]=3 112 B8R0.6 C=CC(=O)OCCCC 21089 [1,1,0,0,0,0|2,0,0]=4 113 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [1,1,0,0,0,0|2,0,0]=4 114 B8R0.8 CCCC[C@@H](N)C(=O)O 27353 [1,1,0,0,0,0|0,0,1]=3 115 B8R0.8 CCCC[C@H](N)C(=O)O 21410 [1,1,0,0,0,0|0,0,1]=3 116 B8R0.8 CSCCC(N)C(=O)O 20205 [1,1,0,0,0,0|1,0,1]=4 117 B8R0.8 CSCC[C@H](N)C(=O)O 14349 [1,1,0,0,0,0|1,0,1]=4 118 B8R0.8 CSCC[C@H](N)C(=O)O 18503 [1,1,0,0,0,0|1,0,1]=4 119 B8R0.8 C[Se]CC[C@H](N)C(=O)O 13834 [1,1,0,0,0,0|1,0,1]=4 120 B8R0.8 NCCCC(N)C(=O)O 36401 [1,1,0,0,0,0|1,0,1]=4 121 B8R0.8 NCCC[C@@H](N)C(=O)O 12441 [1,1,0,0,0,0|1,0,1]=4 122 B8R0.8 NCCC[C@H](N)C(=O)O 13024 [1,1,0,0,0,0|1,0,1]=4 123 B8R0.8 NCCC[C@H](N)C(=O)O 21979 [1,1,0,0,0,0|1,0,1]=4 124 B8R0.28 CC(C)CCCC(=O)O 36049 [1,1,0,0,0,0|0,0,1]=3 125 B8R0.28 CN(C)CCCC(=O)O 35953 [1,1,0,0,0,0|1,0,1]=4 126 B8R0.28 O=C(O)\C=C\CC(=O)O 35121 [1,1,0,0,0,0|1,0,1]=4 127 B10R0.98 CC(C)CCC[C@H](N)C(=O)O 29990 [0,2,0,0,0,0|0,0,2]=4 128 B10R0.4 C=CCCCCCCC(=O)O 27146 [0,2,0,0,0,0|0,0,2]=4 129 B10R0.4 NCCCCCCCC(=O)O 13165 [0,2,0,0,0,0|0,0,2]=4 130 B10R0.4 NCCOCCOCC(=O)O 33692 [0,2,0,0,0,0|1,0,1]=4 131 B10R0.6 NCCCC[C@H](N)CC(=O)O 30079 [0,2,0,0,0,0|0,0,2]=4 132 B10R0.74 CCCCCC#CC(=O)OC 45055 [0,2,0,0,0,0|0,0,2]=4 133 B10R0.75 CNCCCCC(N)C(=O)O 27554 [0,2,0,0,0,0|0,0,2]=4 134 B10R0.81 CCCCC(N)C(O)C(=O)O 24556 [0,2,0,0,0,0|0,0,2]=4 135 B10R0.81 CCCC[C@@H](N)[C@@H](O)C(=O)O 24511 [0,2,0,0,0,0|0,0,2]=4 136 B10R0.81 CCCC[C@@H](N)[C@H](O)C(=O)O 24509 [0,2,0,0,0,0|0,0,2]=4 137 B10R0.81 CCCC[C@H](N)[C@@H](O)C(=O)O 24565 [0,2,0,0,0,0|0,0,2]=4 138 B8R1.2 O=CC1CCCCC1 3082 [1,0,0,1,0,0|0,0,2]=4 139 B8R1.2 O=CC1CCCCN1 18309 [1,0,0,1,0,0|1,0,1]=4 140 B8R1.2 O=CC1CCCCN1 6773 [1,0,0,1,0,0|1,0,1]=4 141 B8R1.2 O=CN1CCCCC1 7728 [1,0,0,1,0,0|1,0,1]=4 142 B8R1.2 OCC1CCC=CO1 9703 [1,0,0,1,0,0|1,0,1]=4 143 B8R1.5 CC1CCCCC1=O 15725 [1,0,0,1,0,0|0,0,2]=4 144 B8R1.22 O=C1CCCCCC1 15555 [1,0,0,1,0,0|0,0,2]=4 145 B8R1.22 O=C1CCCCCN1 32271 [1,0,0,1,0,0|1,0,1]=4 146 B8R1.22 O=C1CCCCCO1 15924 [1,0,0,1,0,0|1,0,1]=4 147 B8R1.1 O=C1C=C[C@@H](CO)O1 7063 [1,0,0,1,0,0|1,0,0]=3 148 B8R1.1 O=C1CCC(CO)O1 21691 [1,0,0,1,0,0|1,0,1]=4 149 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [1,0,0,1,0,0|1,0,1]=4 150 B8R1.1 O=C1CC[C@H](CO)O1 21692 [1,0,0,1,0,0|1,0,1]=4 151 B8R1.1 O=C1OCC(CO)O1 36276 [1,0,0,1,0,0|2,0,0]=4 152 B8R1.7 CC(=O)C1CCCC1 16480 [1,0,0,1,0,0|1,0,1]=4 153 B8R1.7 O=C(Cl)C1CCCC1 13237 [1,0,0,1,0,0|1,0,1]=4 154 B8R1.7 O=C(O)C1CCCC1 14153 [1,0,0,1,0,0|0,0,1]=3 155 B8R1.7 O=C(O)C1CCCN1 20613 [1,0,0,1,0,0|1,0,1]=4 156 B8R1.7 O=C(O)C1CCCO1 7088 [1,0,0,1,0,0|1,0,1]=4 157 B8R1.7 O=C(O)C1CCNC1 10439 [1,0,0,1,0,0|1,0,1]=4 158 B8R1.7 O=C(O)C1CCNC1 16223 [1,0,0,1,0,0|1,0,1]=4 159 B8R1.7 O=C(O)C1CCOC1 22077 [1,0,0,1,0,0|1,0,1]=4 160 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [1,0,0,1,0,0|1,0,1]=4 161 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [1,0,0,1,0,0|1,0,1]=4 162 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [1,0,0,1,0,0|1,0,1]=4 163 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [1,0,0,1,0,0|1,0,1]=4 164 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [1,0,0,1,0,0|1,0,1]=4 165 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [1,0,0,1,0,0|1,0,1]=4 166 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [1,0,0,1,0,0|1,0,1]=4 167 B8R1.7 OB(O)C1=CCCC1 27230 [1,0,0,1,0,0|1,0,1]=4 168 B10R1.13 C[C@H]1CC[C@H](C(=O)O)CC1 2493 [0,1,0,1,0,0|0,0,2]=4 169 B10R1.13 NC1CCC(C(=O)O)CC1 23274 [0,1,0,1,0,0|0,0,2]=4 170 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 21310 [0,1,0,1,0,0|0,0,2]=4 171 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 14085 [0,1,0,1,0,0|0,0,2]=4 172 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 4022 [0,1,0,1,0,0|0,0,2]=4 173 B10R1.18 O=C(O)CC1CCNCC1 30432 [0,1,0,1,0,0|0,0,2]=4 174 B10R1.18 O=C(O)CC1CCOCC1 9729 [0,1,0,1,0,0|0,0,2]=4 175 B10R1.18 O=C(O)CN1CCOCC1 10332 [0,1,0,1,0,0|1,0,1]=4 176 B10R1.61 CC(=O)N1CCCCC1=O 23360 [0,1,0,1,0,0|2,0,0]=4 177 B10R1.61 CN1CCCCC1C(=O)O 8006 [0,1,0,1,0,0|0,0,2]=4 178 B10R1.61 NC1=C(C(=O)O)CCCC1 19544 [0,1,0,1,0,0|0,0,0]=2 179 B10R1.15 COC(=O)C1=CCCCC1 11031 [0,1,0,1,0,0|0,0,0]=2 180 B10R1.15 COC(=O)C1CCCCC1 11146 [0,1,0,1,0,0|0,0,2]=4 181 B10R1.15 COC(=O)C1CCCCN1 9441 [0,1,0,1,0,0|1,0,1]=4 182 B10R1.15 COC(=O)C1CCCCO1 19541 [0,1,0,1,0,0|1,0,1]=4 183 B10R1.15 COC(=O)[C@H]1CCCCN1 24184 [0,1,0,1,0,0|1,0,1]=4 184 B10R1.15 N#C[C@H](O)C1=CCCCC1 17480 [0,1,0,1,0,0|1,0,1]=4 185 B10R1.113 C[C@@H]1CCN[C@@H](C(=O)O)C1 35803 [0,1,0,1,0,0|1,0,1]=4 186 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 21565 [0,1,0,1,0,0|0,0,2]=4 187 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 21587 [0,1,0,1,0,0|0,0,2]=4 188 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 21566 [0,1,0,1,0,0|0,0,2]=4 189 B10R1.113 O=C(O)[C@@H]1C[C@@H](O)CCN1 20831 [0,1,0,1,0,0|1,0,1]=4 190 B10R1.113 O=C(O)[C@H]1C[C@@H](O)CCN1 16279 [0,1,0,1,0,0|1,0,1]=4 191 B10R1.363 NC1(C(=O)O)CCCCC1 13882 [0,1,0,1,0,0|0,0,2]=4