0 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [0,0,0,0,0,0|3,0,0]=3 1 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [0,0,0,0,0,0|3,0,0]=3 2 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [0,0,0,0,0,0|4,0,0]=4 3 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [0,0,0,0,0,0|0,0,0]=0 4 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [1,0,0,0,0,0|1,0,0]=2 5 B7R1.3 CC1=CC=CCC1 HMDB0031532 [1,0,0,0,0,0|1,0,2]=4 6 B7R1.3 CC1=CCCC=C1 HMDB0032395 [1,0,0,0,0,0|1,0,2]=4 7 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [1,0,0,0,0,0|3,0,0]=4 8 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [1,0,0,0,0,0|0,1,0]=2 9 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [0,1,0,0,0,0|1,0,1]=3 10 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [0,1,0,0,0,0|3,0,0]=4 11 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [0,1,0,0,0,0|1,0,0]=2 12 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [0,1,0,0,0,0|2,0,1]=4 13 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,1,0,0,0,0|2,0,0]=3 14 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,1,0,0,0,0|2,0,0]=3 15 B9R1.3 OC1=C(Br)C=CC=C1Br HMDB0032080 [0,1,0,0,0,0|2,0,0]=3 16 B9R1.69 CC1=C(N)C=C(N)C=C1 HMDB0041799 [0,1,0,0,0,0|2,0,0]=3 17 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,1,0,0,0,0|1,0,0]=2 18 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [0,1,0,0,0,0|1,0,0]=2 19 B9R1.69 OC1=C(Br)C=C(Br)C=C1 HMDB0032079 [0,1,0,0,0,0|2,0,0]=3 20 B9R1.69 OC1=CC(=N)C=CC1=O HMDB0031713 [0,1,0,0,0,0|1,0,0]=2 21 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,0,1,0,0,0|2,0,0]=3 22 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [0,0,0,0,1,0|3,0,0]=4 23 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [0,0,0,0,1,0|3,0,0]=4 24 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [0,0,0,0,1,0|2,1,0]=4 25 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [0,0,0,0,1,0|2,1,0]=4 26 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [0,0,0,0,1,0|3,0,0]=4 27 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [0,0,0,0,1,0|3,0,0]=4 28 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [0,0,0,0,1,0|3,0,0]=4 29 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [0,0,0,0,1,0|1,0,1]=3 30 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,0,0,0,1,0|3,0,0]=4 31 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [0,0,0,0,1,0|2,1,0]=4 32 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [0,0,0,0,1,0|2,1,0]=4 33 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,0,0,0,1,0|3,0,0]=4 34 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [1,0,1,0,0,0|0,0,2]=4 35 B6R1.1 C1=CN=CC=N1 HMDB0034176 [2,0,0,0,0,0|2,0,0]=4 36 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [2,0,0,0,0,0|0,0,1]=3 37 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [2,0,0,0,0,0|0,0,1]=3 38 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [2,0,0,0,0,0|0,0,1]=3 39 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,1,1,0,0,0|2,0,0]=4 40 B8R0.28 OC(=O)C/C=C/C(O)=O HMDB0000620 [0,1,1,0,0,0|1,0,1]=4 41 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,1,0,0,0,0|1,0,0]=3 42 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [1,1,0,0,0,0|1,0,0]=3 43 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,1,0,0,0,0|2,0,0]=4 44 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [1,1,0,0,0,0|0,0,0]=2 45 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [1,1,0,0,0,0|2,0,0]=4 46 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [1,1,0,0,0,0|0,1,0]=3 47 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [1,1,0,0,0,0|1,0,0]=3 48 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,1,0,0,0,0|0,1,0]=3 49 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [1,1,0,0,0,0|1,1,0]=4 50 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [1,1,0,0,0,0|1,0,0]=3 51 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,1,0,0,0,0|0,1,0]=3 52 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [1,1,0,0,0,0|0,0,0]=2 53 B8R1.5 OC1=CC=COC1=O HMDB0032994 [1,1,0,0,0,0|1,0,0]=3 54 B8R1.50 OC1=C(O)C(=O)C=C1 HMDB0039437 [0,1,0,0,1,0|0,0,1]=3 55 B10R1.2 CCC1=C(O)C(O)=CC=C1 HMDB0040177 [0,2,0,0,0,0|1,0,0]=3 56 B10R1.8 CCC1=CC(O)=CC(C)=C1 HMDB0038985 [0,2,0,0,0,0|1,0,0]=3 57 B10R1.30 CCC1=C(O)C=CC(C)=C1 HMDB0038988 [0,2,0,0,0,0|2,0,0]=4 58 B10R1.30 CCC1=CC(O)=CC=C1C HMDB0038986 [0,2,0,0,0,0|1,0,0]=3 59 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,2,0,0,0,0|1,0,0]=3 60 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [0,2,0,0,0,0|0,0,1]=3 61 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [0,2,0,0,0,0|2,0,0]=4 62 B10R1.172 COC1=CC(C=O)=CC=C1 HMDB0031459 [0,2,0,0,0,0|0,0,1]=3 63 B10R1.172 COC1=CC(OC)=CC=C1 HMDB0029672 [0,2,0,0,0,0|0,0,0]=2 64 B10R1.176 CCC1=CC(O)=C(O)C=C1 HMDB0040174 [0,2,0,0,0,0|1,0,0]=3 65 B10R1.176 CCC1=CC=C(O)C(C)=C1 HMDB0038984 [0,2,0,0,0,0|2,0,0]=4 66 B10R1.176 OCC1=CC(=O)C(O)=CO1 HMDB0032923 [0,2,0,0,0,0|1,0,1]=4 67 B10R1.22 CC1=CC(C)=C(O)C(C)=C1 HMDB0032544 [0,2,0,0,0,0|2,0,0]=4 68 B10R1.22 CC1=CC(O)=CC(C)=C1O HMDB0032137 [0,2,0,0,0,0|1,0,0]=3 69 B10R1.22 OC1=C(Br)C=C(Br)C=C1Br HMDB0029642 [0,2,0,0,0,0|2,0,0]=4 70 B10R1.119 CC1=C(C)C(O)=C(C)C=C1 HMDB0029667 [0,2,0,0,0,0|1,0,0]=3 71 B10R1.119 CC1=C(O)C(=O)C(O)=CO1 HMDB0032988 [0,2,0,0,0,0|1,0,0]=3 72 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [0,2,0,0,0,0|2,0,0]=4 73 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [0,2,0,0,0,0|1,0,0]=3 74 B10R1.25 CCC1=C(O)C=C(C)C=C1 HMDB0038987 [0,2,0,0,0,0|1,0,0]=3 75 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,2,0,0,0,0|2,0,0]=4 76 B10R1.118 OC1=NC(Cl)=C(Cl)C=C1Cl HMDB0039853 [0,2,0,0,0,0|2,0,0]=4 77 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [0,0,1,1,0,0|0,0,2]=4 78 B6R1.2 CC1=CC=CN1 HMDB0033114 [1,0,0,0,1,0|2,0,0]=4 79 B6R1.2 CC1=CC=CS1 HMDB0033118 [1,0,0,0,1,0|2,0,0]=4 80 B6R1.2 CC1=CSC=C1 HMDB0033119 [1,0,0,0,1,0|2,0,0]=4 81 B6R1.2 CN1C=CC=C1 HMDB0033113 [1,0,0,0,1,0|2,0,0]=4 82 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,1,0|1,1,0]=4