0 B6R1.2 CC1=CC=CN1 HMDB0033114 [0,0,0,0,0,0|1,0,1]=2 1 B6R1.2 CC1=CC=CS1 HMDB0033118 [0,0,0,0,0,0|2,0,0]=2 2 B6R1.2 CC1=CCCS1 HMDB0033565 [0,0,0,0,0,0|2,0,1]=3 3 B6R1.2 CC1=CN=CS1 HMDB0033117 [0,0,0,0,0,0|2,0,0]=2 4 B6R1.2 CC1=COCC1 HMDB0040584 [0,0,0,0,0,0|1,1,1]=3 5 B6R1.2 CC1=CSC=C1 HMDB0033119 [0,0,0,0,0,0|1,0,0]=1 6 B6R1.2 CC1=CSC=N1 HMDB0033116 [0,0,0,0,0,0|0,0,0]=0 7 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,0,0,0|2,0,1]=3 8 B6R1.2 CC1CC=CS1 HMDB0033564 [0,0,0,0,0,0|2,0,2]=4 9 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,0,0,0|2,0,2]=4 10 B6R1.2 CC1CNC=C1 HMDB0033529 [0,0,0,0,0,0|2,0,2]=4 11 B6R1.2 CC1COC=C1 HMDB0037788 [0,0,0,0,0,0|1,1,2]=4 12 B6R1.2 CN1C=CC=C1 HMDB0033113 [0,0,0,0,0,0|3,0,0]=3 13 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,0,0,0|2,0,2]=4 14 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,0,0,0|3,0,1]=4 15 B6R1.2 S=C1SSC=C1 HMDB0035702 [0,0,0,0,0,0|3,0,0]=3 16 B6R1.2 SC1=CC=CS1 HMDB0029720 [0,0,0,0,0,0|3,0,0]=3 17 B5R1.1 C1CC=CS1 HMDB0033875 [1,0,0,0,0,0|1,0,1]=3 18 B5R1.1 N1C=CC=C1 HMDB0035924 [1,0,0,0,0,0|1,0,1]=3 19 B5R1.1 S1C=CC=C1 HMDB0029718 [1,0,0,0,0,0|1,0,0]=2 20 B5R1.1 S1C=CN=C1 HMDB0029713 [1,0,0,0,0,0|0,0,0]=1 21 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [0,1,0,0,0,0|2,0,1]=4 22 B7R1.1 CCC1=CC=CO1 HMDB0040587 [0,1,0,0,0,0|2,0,0]=3 23 B7R1.1 CCC1=CC=CS1 HMDB0035384 [0,1,0,0,0,0|2,0,0]=3 24 B7R1.1 CCC1=COC=C1 HMDB0040588 [0,1,0,0,0,0|1,1,0]=3 25 B7R1.1 CCC1=CSC=C1 HMDB0035385 [0,1,0,0,0,0|1,0,0]=2 26 B7R1.1 CCC1=NC=CS1 HMDB0040036 [0,1,0,0,0,0|2,0,0]=3 27 B7R1.1 CSC1=CSC=C1 HMDB0032939 [0,1,0,0,0,0|1,0,0]=2 28 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [0,1,0,0,0,0|1,0,2]=4 29 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [0,1,0,0,0,0|2,0,1]=4 30 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,1,0,0,0,0|2,0,1]=4 31 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,1,0,0,0,0|2,0,0]=3 32 B7R1.1 OCC1=CC=CS1 HMDB0032993 [0,1,0,0,0,0|2,0,0]=3 33 B7R1.1 OCC1=CSC=C1 HMDB0041504 [0,1,0,0,0,0|1,0,0]=2 34 B7R1.1 SCC1=CC=CO1 HMDB0032915 [0,1,0,0,0,0|2,0,0]=3 35 B7R1.1 SCC1=CC=CS1 HMDB0031853 [0,1,0,0,0,0|2,0,0]=3 36 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,0,0,0|2,0,1]=4 37 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [0,1,0,0,0,0|1,1,0]=3 38 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [0,1,0,0,0,0|1,0,0]=2 39 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [0,1,0,0,0,0|2,0,0]=3 40 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [0,1,0,0,0,0|2,0,0]=3 41 B7R1.2 CC1=CC(S)CS1 HMDB0039791 [0,1,0,0,0,0|2,0,1]=4 42 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [0,1,0,0,0,0|1,0,1]=3 43 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [0,1,0,0,0,0|2,0,0]=3 44 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [0,1,0,0,0,0|2,0,0]=3 45 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [0,1,0,0,0,0|2,0,0]=3 46 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [0,1,0,0,0,0|2,0,0]=3 47 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [0,1,0,0,0,0|0,1,0]=2 48 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [0,1,0,0,0,0|0,0,0]=1 49 B7R1.2 CC1CC(S)=CS1 HMDB0039796 [0,1,0,0,0,0|2,0,1]=4 50 B7R1.2 CC1CN=C(C)N1 HMDB0037787 [0,1,0,0,0,0|2,0,1]=4 51 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,1,0,0,0,0|2,0,1]=4 52 B7R1.2 CC1OCC(C)=N1 HMDB0040518 [0,1,0,0,0,0|0,1,2]=4 53 B7R1.2 CC1SCC(C)=N1 HMDB0040331 [0,1,0,0,0,0|0,0,2]=3 54 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [0,1,0,0,0,0|2,0,1]=4 55 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,1,0,0,0,0|1,0,0]=2 56 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [0,1,0,0,0,0|0,1,0]=2 57 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [0,1,0,0,0,0|0,0,0]=1 58 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [0,1,0,0,0,0|2,0,0]=3 59 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [0,1,0,0,0,0|2,0,0]=3 60 B7R1.4 CC1=C(S)CCO1 HMDB0040580 [0,1,0,0,0,0|2,0,1]=4 61 B7R1.4 CC1=C(S)CCS1 HMDB0039792 [0,1,0,0,0,0|2,0,1]=4 62 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,0,0,0|2,0,1]=4 63 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,1,0,0,0,0|1,0,0]=2 64 B5R0.1 CC(=C)CCO HMDB0030126 [0,0,1,0,0,0|1,1,1]=4 65 B5R0.1 CC(=O)CC=C HMDB0031606 [0,0,1,0,0,0|2,0,1]=4 66 B5R0.1 CC(=O)CCS HMDB0041015 [0,0,1,0,0,0|2,0,1]=4 67 B5R0.1 CC(=O)OC=C HMDB0031209 [0,0,1,0,0,0|3,0,0]=4 68 B5R0.1 CC(C)=CC=O HMDB0012157 [0,0,1,0,0,0|1,1,1]=4 69 B5R0.1 CC(C)=CCO HMDB0030124 [0,0,1,0,0,0|3,0,0]=4 70 B5R0.1 CC(C)=CCS HMDB0031529 [0,0,1,0,0,0|1,0,2]=4 71 B5R0.1 CSCC(C)=O HMDB0040170 [0,0,1,0,0,0|1,0,2]=4 72 B5R0.2 C=C/C=C\C=O HMDB0031597 [0,0,1,0,0,0|2,0,1]=4 73 B5R0.2 CC/C=C/SC HMDB0038892 [0,0,1,0,0,0|1,0,2]=4 74 B5R0.2 CC/C=C\C=O HMDB0031601 [0,0,1,0,0,0|2,0,1]=4 75 B5R0.2 CCSSC=C HMDB0033052 [0,0,1,0,0,0|2,0,1]=4 76 B5R0.2 CSS/C=C\C HMDB0041391 [0,0,1,0,0,0|2,0,0]=3 77 B5R0.2 C[Se]S/C=C/C HMDB0030880 [0,0,1,0,0,0|2,0,0]=3 78 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,0,1,0,0,0|1,1,1]=4 79 B5R0.3 C/C=C(\C)CO HMDB0034465 [0,0,1,0,0,0|3,0,0]=4 80 B5R0.3 CC/C(C)=C/S HMDB0040347 [0,0,1,0,0,0|1,0,1]=3 81 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [0,0,0,0,0,1|2,0,0]=3 82 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,0,0,0,0,1|2,0,0]=3 83 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,0,0,0,0,1|2,0,0]=3 84 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [0,0,0,0,0,1|1,0,0]=2 85 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [0,0,0,0,0,1|3,0,0]=4 86 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,1,0,0,0|1,0,0]=3 87 B4R0.1 CC(=O)CS HMDB0030025 [1,0,1,0,0,0|1,0,1]=4 88 B4R0.1 CSC(C)=O HMDB0031189 [1,0,1,0,0,0|1,0,1]=4 89 B4R0.1 NC(=O)C=C HMDB0032161 [1,0,1,0,0,0|1,0,1]=4 90 B4R0.1 OC(=O)C=C HMDB0031647 [1,0,1,0,0,0|2,0,0]=4 91 B4R0.2 C/C=C/SO HMDB0031636 [1,0,1,0,0,0|1,0,0]=3 92 B4R0.2 C/C=C\C=O HMDB0034233 [1,0,1,0,0,0|1,0,0]=3 93 B4R0.2 C/C=C\CO HMDB0033858 [1,0,1,0,0,0|1,0,1]=4 94 B4R0.2 C=CSC=C HMDB0033922 [1,0,1,0,0,0|1,0,0]=3 95 B4R0.2 CSCC=C HMDB0031653 [1,0,1,0,0,0|2,0,0]=4 96 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,1,0,0,0|2,0,0]=4 97 B6R0.1 C/C=N\N(C)C=O HMDB0033952 [0,1,1,0,0,0|2,0,0]=4 98 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,1,1,0,0,0|1,1,0]=4 99 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,1,1,0,0,0|1,1,0]=4 100 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [0,1,1,0,0,0|2,0,0]=4 101 B6R0.6 C/C=C/CCC=O HMDB0040271 [0,1,1,0,0,0|2,0,0]=4 102 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [0,1,1,0,0,0|1,0,0]=3 103 B6R0.6 C/C=C\CCC=O HMDB0033549 [0,1,1,0,0,0|2,0,0]=4 104 B6R0.6 CC/C=C\CC=O HMDB0031498 [0,1,1,0,0,0|2,0,0]=4 105 B6R0.6 CCC=CCC=O HMDB0031497 [0,1,1,0,0,0|2,0,0]=4 106 B6R0.6 CCCS/C=C/C HMDB0040244 [0,1,1,0,0,0|1,0,1]=4 107 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [0,1,0,0,0,1|1,0,0]=3 108 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [0,1,0,0,0,1|1,0,0]=3 109 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [0,1,0,0,0,1|2,0,0]=4 110 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [0,1,0,0,0,1|1,0,0]=3 111 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [0,1,0,0,0,1|2,0,0]=4 112 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [0,1,0,0,0,1|1,0,0]=3 113 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [0,1,0,0,0,1|2,0,0]=4 114 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [0,1,0,0,0,1|2,0,0]=4 115 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [0,1,0,0,0,1|1,0,0]=3 116 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [0,1,0,0,0,1|1,0,0]=3 117 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [0,1,0,0,0,1|2,0,0]=4 118 B8R1.3 CC1=CN=C(C)C=N1 HMDB0035289 [0,1,0,0,0,1|1,0,0]=3 119 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [0,1,0,0,0,1|1,0,0]=3 120 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [0,1,0,0,0,1|1,0,0]=3 121 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [0,1,0,0,0,1|1,0,0]=3 122 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [0,1,0,0,0,1|1,0,0]=3 123 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [0,1,0,0,0,1|2,0,0]=4 124 B8R1.1 CC1=CC=C(CS)O1 HMDB0039800 [0,2,0,0,0,0|2,0,0]=4 125 B8R1.1 CC1=CC=C(O1)C=O HMDB0033002 [0,2,0,0,0,0|2,0,0]=4 126 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [0,2,0,0,0,0|2,0,0]=4 127 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,2,0,0,0,0|2,0,0]=4 128 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,2,0,0,0,0|2,0,0]=4 129 B8R1.1 CCC1=CN=C(C)O1 HMDB0037859 [0,2,0,0,0,0|2,0,0]=4 130 B8R1.1 CCC1=CN=C(C)S1 HMDB0040096 [0,2,0,0,0,0|2,0,0]=4 131 B8R1.1 CCC1=COC(C)=N1 HMDB0037838 [0,2,0,0,0,0|0,1,0]=3 132 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [0,2,0,0,0,0|0,0,0]=2 133 B8R1.1 CCC1=NC(C)=CO1 HMDB0037837 [0,2,0,0,0,0|0,1,0]=3 134 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [0,2,0,0,0,0|0,0,0]=2 135 B8R1.1 CCC1=NC=C(C)O1 HMDB0037858 [0,2,0,0,0,0|2,0,0]=4 136 B8R1.1 COC1=CN=C(C)S1 HMDB0037178 [0,2,0,0,0,0|2,0,0]=4 137 B8R1.1 CSC1=CC=C(C)O1 HMDB0041566 [0,2,0,0,0,0|2,0,0]=4 138 B8R1.1 CSC1=CC=C(C)S1 HMDB0040259 [0,2,0,0,0,0|2,0,0]=4 139 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [0,2,0,0,0,0|1,0,1]=4 140 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [0,2,0,0,0,0|2,0,0]=4 141 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [0,2,0,0,0,0|2,0,0]=4 142 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [0,2,0,0,0,0|1,0,0]=3 143 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [0,2,0,0,0,0|2,0,0]=4 144 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [0,2,0,0,0,0|2,0,0]=4 145 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [0,2,0,0,0,0|2,0,0]=4 146 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [0,2,0,0,0,0|2,0,0]=4 147 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [0,2,0,0,0,0|2,0,0]=4 148 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [0,2,0,0,0,0|2,0,0]=4 149 B8R1.8 CCOC1=NC=CS1 HMDB0041282 [0,2,0,0,0,0|2,0,0]=4 150 B8R1.8 COCC1=CC=CO1 HMDB0034247 [0,2,0,0,0,0|2,0,0]=4 151 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [0,2,0,0,0,0|2,0,0]=4 152 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [0,2,0,0,0,0|1,0,0]=3 153 B8R1.11 CC1=C(SC=N1)C=C HMDB0031858 [0,2,0,0,0,0|0,0,0]=2 154 B8R1.11 CCC1=C(C)N=CO1 HMDB0037863 [0,2,0,0,0,0|0,1,0]=3 155 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [0,2,0,0,0,0|0,0,0]=2 156 B8R1.11 CCC1=C(C)SC=N1 HMDB0040062 [0,2,0,0,0,0|0,0,0]=2 157 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [0,2,0,0,0,0|1,1,0]=4 158 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,2,0,0,0,0|1,1,0]=4 159 B8R1.18 CC1=CC(S)=C(C)O1 HMDB0040197 [0,2,0,0,0,0|2,0,0]=4 160 B8R1.18 CC1=NC(C)=C(C)O1 HMDB0040148 [0,2,0,0,0,0|0,1,0]=3 161 B8R1.18 CC1=NC(C)=C(C)S1 HMDB0033155 [0,2,0,0,0,0|0,0,0]=2 162 B8R1.18 CC1SC(C)C(C)=N1 HMDB0038973 [0,2,0,0,0,0|0,0,2]=4 163 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,2,0,0,0,0|1,0,1]=4