0 B8R0.6 C=CC(=O)OCCCC 21089 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.6 CCCSCC(=O)OC 28955 [0,0,0,0,0,0|1,0,1]=2 2 B8R0.6 COC(=O)CCCCN 31883 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.1 CCCC\C=C\CO 18918 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.3 C=CCOC(=O)OC 26330 [1,0,0,0,0,0|1,0,2]=4 5 B7R0.3 COC(=O)CCC#N 12831 [1,0,0,0,0,0|1,0,2]=4 6 B7R0.3 COC(=O)CCC=O 29717 [1,0,0,0,0,0|1,0,2]=4 7 B7R0.3 COC(=O)\C=C\CBr 26000 [1,0,0,0,0,0|1,0,0]=2 8 B7R0.3 COC(=O)\C=C\CBr 26406 [1,0,0,0,0,0|1,0,0]=2 9 B7R0.3 CO\C=C\C(=O)OC 26434 [1,0,0,0,0,0|1,0,0]=2 10 B7R0.4 CC(=O)CCCCCl 29051 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.4 CC(=O)O\C=C\CBr 28187 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.4 CCCCCC(=O)Cl 21359 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.4 CCC\C=C\B(O)O 4013 [1,0,0,0,0,0|1,0,1]=3 14 B7R0.4 CCC\C=C\C(C)=O 18920 [1,0,0,0,0,0|0,0,0]=1 15 B7R0.4 CCO\C=C\C(=O)O 20958 [1,0,0,0,0,0|1,0,0]=2 16 B7R0.4 COC\C=C\B(O)O 26165 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.4 C\C=C\C=C\C(=O)[O-] 26113 [1,0,0,0,0,0|0,0,3]=4 18 B7R0.4 NCCCCC(=O)O 18964 [1,0,0,0,0,0|1,0,2]=4 19 B7R0.4 NCCCCC(=O)O 31880 [1,0,0,0,0,0|1,0,2]=4 20 B7R0.4 O=C(O)CCCCBr 3843 [1,0,0,0,0,0|1,0,2]=4 21 B9R0.5 CCCCCC(=O)OCC 15737 [0,1,0,0,0,0|0,0,2]=3 22 B9R0.5 CCOC(=O)CCCCBr 3955 [0,1,0,0,0,0|1,0,2]=4 23 B9R0.5 CCOC(=O)CCCCN 31885 [0,1,0,0,0,0|1,0,2]=4 24 B9R0.5 CCO\C=C\C(=O)OCC 12909 [0,1,0,0,0,0|1,0,0]=2 25 B9R0.5 CCO\C=C\C(=O)OCC 27595 [0,1,0,0,0,0|1,0,0]=2 26 B9R0.8 COC(=O)[C@@H](N)CCCN 18996 [0,1,0,0,0,0|1,0,2]=4 27 B9R0.8 COC(=O)[C@@H](N)CCSC 14925 [0,1,0,0,0,0|1,0,2]=4 28 B9R0.24 COC(=O)\C=C\C(=O)OC 21799 [0,1,0,0,0,0|1,0,1]=3 29 B9R0.34 CCOC(=O)\C=C(/C)NC 12807 [0,1,0,0,0,0|3,0,0]=4 30 B9R0.34 COCC(=O)CC(=O)OC 10473 [0,1,0,0,0,0|1,0,1]=3 31 B9R0.46 COC(=O)CCCCCBr 16910 [0,1,0,0,0,0|0,0,2]=3 32 B9R1.2 COC1=NC(C)=NC=C1 19887 [0,0,0,1,0,0|2,0,1]=4 33 B9R1.5 CN1CCCCCC1=O 36383 [0,0,0,1,0,0|1,0,2]=4 34 B9R1.11 COC(=O)C1=CC=CN1 9141 [0,0,0,1,0,0|1,0,2]=4 35 B9R1.11 COC(=O)C1=CC=CO1 7090 [0,0,0,1,0,0|1,0,2]=4 36 B9R1.11 COC(=O)C1=CC=CS1 19955 [0,0,0,1,0,0|1,0,2]=4 37 B9R1.11 COC(=O)C1=CCCC1 2487 [0,0,0,1,0,0|0,0,0]=1 38 B9R1.11 COC(=O)C1=CN=CS1 17249 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.11 COC(=O)C1=CNC=C1 22507 [0,0,0,1,0,0|1,0,2]=4 40 B9R1.11 COC(=O)C1=CNC=N1 16142 [0,0,0,1,0,0|2,0,1]=4 41 B9R1.11 COC(=O)C1=CNN=N1 19241 [0,0,0,1,0,0|3,0,0]=4 42 B9R1.11 COC(=O)C1=CSC=N1 15784 [0,0,0,1,0,0|2,0,1]=4 43 B9R1.11 COC(=O)C1=NNC=C1 14332 [0,0,0,1,0,0|2,0,1]=4 44 B9R1.11 COC(=O)C1CCCO1 2380 [0,0,0,1,0,0|1,0,1]=3 45 B9R1.11 COC(=O)C1CCNC1 18897 [0,0,0,1,0,0|1,0,2]=4 46 B9R1.11 COC(=O)[C@@H]1CCCN1 10887 [0,0,0,1,0,0|1,0,1]=3 47 B9R1.11 COC(=O)[C@@H]1CCNC1 20164 [0,0,0,1,0,0|1,0,2]=4 48 B9R1.11 COC(=O)[C@H]1CCCN1 10888 [0,0,0,1,0,0|1,0,1]=3 49 B9R1.21 COC1C=CC(OC)O1 6933 [0,0,0,1,0,0|1,0,2]=4 50 B9R1.80 COC(=O)CNC1CC1 30154 [0,0,0,1,0,0|1,0,1]=3 51 B6R0.6 CCCCCC=O 3077 [2,0,0,0,0,0|0,0,2]=4 52 B6R0.6 CCC\C=C\CO 18917 [2,0,0,0,0,0|0,0,1]=3 53 B6R0.6 C\C=C\C=C\CO 13747 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.1 CC#CC(=O)OC 12783 [2,0,0,0,0,0|0,0,2]=4 55 B6R0.1 CNCC(=O)OC 10901 [2,0,0,0,0,0|1,0,0]=3 56 B6R0.1 COC(=O)CCBr 19970 [2,0,0,0,0,0|1,0,0]=3 57 B6R0.1 COC(=O)CCN 10900 [2,0,0,0,0,0|1,0,0]=3 58 B6R0.1 COC(=O)NC=O 23790 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.1 COC(=O)\C=C\F 12658 [2,0,0,0,0,0|1,0,0]=3 60 B6R0.1 COC(=O)\C=C\I 11669 [2,0,0,0,0,0|1,0,0]=3 61 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.4 CC(=O)CCCCl 17207 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.4 CC(=O)NCCN 19141 [2,0,0,0,0,0|2,0,0]=4 64 B6R0.4 CC(=O)OCCBr 19081 [2,0,0,0,0,0|2,0,0]=4 65 B6R0.4 CCCCC(=O)Cl 21358 [2,0,0,0,0,0|1,0,1]=4 66 B6R0.4 CCCCC(=O)[O-] 27064 [2,0,0,0,0,0|0,0,2]=4 67 B6R0.4 CCNCC(=O)O 23122 [2,0,0,0,0,0|1,0,1]=4 68 B6R0.4 CC\C=C\C(C)=O 32068 [2,0,0,0,0,0|0,0,0]=2 69 B6R0.4 CO\C=C\C(C)=O 28206 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.4 O=C(O)CCCBr 3754 [2,0,0,0,0,0|1,0,1]=4 71 B6R0.4 O=C(O)CCCS 36247 [2,0,0,0,0,0|1,0,1]=4 72 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [1,1,0,0,0,0|0,0,1]=3 73 B8R0.3 CCOC(=O)C(=O)CC 24313 [1,1,0,0,0,0|2,0,0]=4 74 B8R0.19 CCC(=O)CC(=O)CC 21961 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.19 CCC(=O)CC(=O)OC 18684 [1,1,0,0,0,0|0,0,1]=3 76 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [1,1,0,0,0,0|0,0,1]=3 77 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [1,1,0,0,0,0|0,0,1]=3 78 B8R0.19 COC(=O)CC(=O)CCl 11042 [1,1,0,0,0,0|1,0,1]=4 79 B8R0.19 COC(=O)CC(O)CCl 21114 [1,1,0,0,0,0|1,0,1]=4 80 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [1,1,0,0,0,0|1,0,1]=4 81 B8R0.19 COC(=O)OC(=O)OC 13758 [1,1,0,0,0,0|2,0,0]=4 82 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [1,1,0,0,0,0|1,0,0]=3 83 B8R0.5 CCOC(=O)CC(C)=O 14160 [1,1,0,0,0,0|1,0,1]=4 84 B8R0.5 CCOC(=O)\C=C(/C)N 12589 [1,1,0,0,0,0|2,0,0]=4 85 B8R0.5 CCOC(=O)\C=C(\C)N 12804 [1,1,0,0,0,0|2,0,0]=4 86 B8R0.28 CC(C)CCCC(=O)O 36049 [1,1,0,0,0,0|0,0,2]=4 87 B8R0.28 O=C(O)\C=C\CC(=O)O 35121 [1,1,0,0,0,0|1,0,1]=4 88 B10R0.44 COC(=O)\C=C(/C)NC(C)=O 25558 [0,2,0,0,0,0|1,0,1]=4 89 B10R0.1 CCOC(=O)CCCCCBr 3953 [0,2,0,0,0,0|0,0,2]=4 90 B10R0.2 CCN\C(C)=C\C(=O)OCC 12808 [0,2,0,0,0,0|1,0,0]=3 91 B10R0.2 CCOC(=O)CC(=O)OCC 23745 [0,2,0,0,0,0|1,0,1]=4 92 B10R0.19 CCCCC(=O)C(=O)OCC 18138 [0,2,0,0,0,0|0,0,1]=3 93 B10R0.19 CCO\C=C(/C)C(=O)OCC 27412 [0,2,0,0,0,0|1,0,0]=3 94 B10R0.83 COC(=O)[C@@H](N)CCCCN 18979 [0,2,0,0,0,0|0,0,2]=4 95 B10R0.34 CCOC(=O)\C=C(\CBr)OC 15228 [0,2,0,0,0,0|2,0,0]=4 96 B10R0.74 CCCCCC#CC(=O)OC 45055 [0,2,0,0,0,0|0,0,2]=4 97 B8R1.1 COC1=CC(=O)NC1 26246 [1,0,0,1,0,0|2,0,0]=4 98 B8R1.1 O=C1C[C@H](CF)CO1 29192 [1,0,0,1,0,0|1,0,1]=4 99 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [1,0,0,1,0,0|2,0,0]=4 100 B8R1.1 O=C1N[C@H](CO)CO1 26420 [1,0,0,1,0,0|2,0,0]=4 101 B8R1.1 O=C1OCC(CO)O1 36276 [1,0,0,1,0,0|2,0,0]=4 102 B8R1.38 COC(=O)C1CCC1 23839 [1,0,0,1,0,0|0,0,1]=3 103 B8R1.38 COC(=O)C1CCN1 23978 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.38 COC(=O)C1CNC1 18800 [1,0,0,1,0,0|1,0,1]=4 105 B8R1.38 COC(=O)C1CNC1 23516 [1,0,0,1,0,0|1,0,1]=4 106 B8R1.7 CC(=O)C1CCCC1 16480 [1,0,0,1,0,0|0,0,2]=4 107 B8R1.7 O=C(O)C1CCCC1 14153 [1,0,0,1,0,0|0,0,2]=4 108 B8R1.7 O=C(O)C1CCCN1 20613 [1,0,0,1,0,0|1,0,1]=4 109 B8R1.7 O=C(O)C1CCCO1 7088 [1,0,0,1,0,0|1,0,1]=4 110 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [1,0,0,1,0,0|1,0,1]=4 111 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [1,0,0,1,0,0|1,0,1]=4 112 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [1,0,0,1,0,0|1,0,1]=4 113 B8R1.7 OB(O)C1=CCCC1 27230 [1,0,0,1,0,0|1,0,1]=4 114 B10R1.14 COC(=O)C1=CN(C)C=C1 25789 [0,1,0,1,0,0|1,0,1]=4 115 B10R1.14 COC(=O)C1=CN(C)N=C1 23709 [0,1,0,1,0,0|2,0,0]=4 116 B10R1.14 COC(=O)C1=COC(C)=N1 11666 [0,1,0,1,0,0|1,0,1]=4 117 B10R1.14 COC(=O)C1=NN(C)C=C1 23715 [0,1,0,1,0,0|1,0,1]=4 118 B10R1.14 COC(=O)C1=NN(C)N=C1 19254 [0,1,0,1,0,0|2,0,0]=4 119 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 14917 [0,1,0,1,0,0|1,0,1]=4 120 B10R1.14 COC(=O)c1cnc(C)o1 23889 [0,1,0,1,0,0|1,0,1]=4 121 B10R1.11 CCOC(=O)C1CCCN1 15638 [0,1,0,1,0,0|1,0,1]=4 122 B10R1.11 CCOC(=O)C1CCCO1 7091 [0,1,0,1,0,0|1,0,1]=4 123 B10R1.11 CCOC(=O)[C@H]1CCCN1 45085 [0,1,0,1,0,0|1,0,1]=4 124 B10R1.130 CCCC1=CC(=O)OC1O 31789 [0,1,0,1,0,0|0,0,0]=2 125 B10R1.245 COC1=C(C)NC=CC1=O 36249 [0,1,0,1,0,0|1,0,1]=4 126 B10R1.15 COC(=O)C1=CCCCC1 11031 [0,1,0,1,0,0|0,0,0]=2 127 B10R1.15 COC(=O)C1CCCCC1 11146 [0,1,0,1,0,0|0,0,2]=4 128 B10R1.15 COC(=O)C1CCCCN1 9441 [0,1,0,1,0,0|0,0,2]=4 129 B10R1.15 COC(=O)C1CCCCO1 19541 [0,1,0,1,0,0|0,0,2]=4 130 B10R1.15 COC(=O)C1CCCNC1 11756 [0,1,0,1,0,0|0,0,2]=4 131 B10R1.15 COC(=O)C1CCNCC1 7745 [0,1,0,1,0,0|0,0,2]=4 132 B10R1.15 COC(=O)C1CCOCC1 9715 [0,1,0,1,0,0|0,0,2]=4 133 B10R1.15 COC(=O)N1CCNCC1 45137 [0,1,0,1,0,0|1,0,1]=4 134 B10R1.15 COC(=O)[C@H]1CCCCN1 24184 [0,1,0,1,0,0|0,0,2]=4 135 B10R1.411 COC(=O)C1(N)CCCC1 13876 [0,1,0,1,0,0|0,0,2]=4 136 B10R1.3 CCC1=CC=C(OC)C=C1 25322 [0,1,0,1,0,0|1,0,1]=4 137 B10R1.149 COC(=O)C1=C(C)C=CS1 10098 [0,1,0,1,0,0|0,0,2]=4 138 B10R1.149 COC(=O)C1=C(C)N=CS1 9931 [0,1,0,1,0,0|1,0,1]=4 139 B10R1.149 COC(=O)C1=C(C)SC=C1 15770 [0,1,0,1,0,0|0,0,2]=4 140 B10R1.149 COC(=O)C1=CC=CN1C 12438 [0,1,0,1,0,0|0,0,2]=4 141 B10R1.149 COC(=O)C1=CN=CN1C 9004 [0,1,0,1,0,0|1,0,1]=4 142 B10R1.149 COC(=O)C1=CN=NN1C 19255 [0,1,0,1,0,0|2,0,0]=4 143 B10R1.149 COC(=O)C1=NC=CN1C 23746 [0,1,0,1,0,0|1,0,1]=4 144 B10R1.149 COC(=O)C1CCCC1O 17158 [0,1,0,1,0,0|0,0,2]=4 145 B10R1.149 COC(=O)C1CSCC1=O 15771 [0,1,0,1,0,0|1,0,1]=4