0 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,0,0,0,0,0|1,0,0]=1 1 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [0,0,0,0,0,0|0,1,0]=1 2 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [0,0,0,0,0,0|0,0,0]=0 3 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [0,0,0,0,0,0|2,1,0]=3 4 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [0,0,0,0,0,0|2,0,0]=2 5 B7R1.4 CC1=C(S)CCO1 HMDB0040580 [0,0,0,0,0,0|2,1,1]=4 6 B7R1.4 CC1=C(S)CCS1 HMDB0039792 [0,0,0,0,0,0|2,0,1]=3 7 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,0,0,0,0,0|3,0,1]=4 8 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,0,0,0,0,0|3,0,0]=3 9 B7R1.4 CC1SCCC1=O HMDB0038556 [0,0,0,0,0,0|2,0,2]=4 10 B6R1.2 CC1=CC=CN1 HMDB0033114 [1,0,0,0,0,0|1,0,1]=3 11 B6R1.2 CC1=CC=CS1 HMDB0033118 [1,0,0,0,0,0|1,0,0]=2 12 B6R1.2 CC1=CCCS1 HMDB0033565 [1,0,0,0,0,0|1,0,1]=3 13 B6R1.2 CC1=CN=CS1 HMDB0033117 [1,0,0,0,0,0|0,0,0]=1 14 B6R1.2 CC1=COCC1 HMDB0040584 [1,0,0,0,0,0|1,1,1]=4 15 B6R1.2 CC1=CSC=C1 HMDB0033119 [1,0,0,0,0,0|1,0,0]=2 16 B6R1.2 CC1=CSC=N1 HMDB0033116 [1,0,0,0,0,0|0,0,0]=1 17 B6R1.2 CC1=NCCS1 HMDB0029555 [1,0,0,0,0,0|2,0,1]=4 18 B6R1.2 CC1CC=CS1 HMDB0033564 [1,0,0,0,0,0|1,0,2]=4 19 B6R1.2 CN1C=CC=C1 HMDB0033113 [1,0,0,0,0,0|3,0,0]=4 20 B6R1.2 S=C1SSC=C1 HMDB0035702 [1,0,0,0,0,0|3,0,0]=4 21 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,0,0|2,0,0]=3 22 B8R1.11 CC1=C(SC=N1)C=C HMDB0031858 [0,1,0,0,0,0|0,0,1]=2 23 B8R1.11 CCC1=C(C)N=CO1 HMDB0037863 [0,1,0,0,0,0|0,1,0]=2 24 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [0,1,0,0,0,0|0,0,0]=1 25 B8R1.11 CCC1=C(C)SC=N1 HMDB0040062 [0,1,0,0,0,0|0,0,0]=1 26 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [0,1,0,0,0,0|1,1,0]=3 27 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,1,0,0,0,0|1,1,0]=3 28 B8R1.18 CC1=CC(S)=C(C)O1 HMDB0040197 [0,1,0,0,0,0|2,1,0]=4 29 B8R1.18 CC1=NC(C)=C(C)O1 HMDB0040148 [0,1,0,0,0,0|0,1,0]=2 30 B8R1.18 CC1=NC(C)=C(C)S1 HMDB0033155 [0,1,0,0,0,0|0,0,0]=1 31 B8R1.18 CC1OC(C)C(C)=N1 HMDB0031199 [0,1,0,0,0,0|0,1,2]=4 32 B8R1.18 CC1SC(C)C(C)=N1 HMDB0038973 [0,1,0,0,0,0|0,0,2]=3 33 B8R1.50 CC1=C(O)C(=O)CS1 HMDB0033548 [0,1,0,0,0,0|2,0,1]=4 34 B8R1.50 CC1=C(S)C(=O)CS1 HMDB0039828 [0,1,0,0,0,0|2,0,1]=4 35 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,1,0,0,0,0|3,0,0]=4 36 B6R0.1 C/C=N\N(C)C=O HMDB0033952 [0,0,1,0,0,0|3,0,0]=4 37 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,0,1,0,0,0|3,0,0]=4 38 B6R0.3 CSC(C)C(C)=O HMDB0041558 [0,0,1,0,0,0|1,0,2]=4 39 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [0,0,1,0,0,0|3,0,0]=4 40 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [0,0,1,0,0,0|3,0,0]=4 41 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [0,0,0,0,0,1|1,0,0]=2 42 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [0,0,0,0,0,1|2,0,0]=3 43 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [0,0,0,0,0,1|3,0,0]=4 44 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [0,0,0,0,0,1|1,0,0]=2 45 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [0,0,0,0,0,1|3,0,0]=4 46 B5R0.1 CC(C)=CC=O HMDB0012157 [1,0,1,0,0,0|1,1,0]=4 47 B5R0.1 CC(C)=CCS HMDB0031529 [1,0,1,0,0,0|1,0,1]=4 48 B5R0.2 CC/C=C/SC HMDB0038892 [1,0,1,0,0,0|1,0,1]=4 49 B5R0.2 CSS/C=C\C HMDB0041391 [1,0,1,0,0,0|1,0,0]=3 50 B5R0.2 C[Se]S/C=C/C HMDB0030880 [1,0,1,0,0,0|1,0,0]=3 51 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,0,1,0,0,0|0,1,0]=3 52 B5R0.3 C/C=C(\C)CO HMDB0034465 [1,0,1,0,0,0|0,1,1]=4 53 B5R0.3 CC/C(C)=C/S HMDB0040347 [1,0,1,0,0,0|0,0,1]=3 54 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,0,1,0,0,0|0,1,0]=3 55 B5R0.5 CC(O)C(C)=C HMDB0039779 [1,0,1,0,0,0|0,1,1]=4 56 B5R0.5 CC(S)C(C)=O HMDB0031982 [1,0,1,0,0,0|1,0,1]=4 57 B5R1.1 C1CC=CS1 HMDB0033875 [2,0,0,0,0,0|1,0,1]=4 58 B5R1.1 N1C=CC=C1 HMDB0035924 [2,0,0,0,0,0|1,0,1]=4 59 B5R1.1 S1C=CC=C1 HMDB0029718 [2,0,0,0,0,0|1,0,0]=3 60 B5R1.1 S1C=CN=C1 HMDB0029713 [2,0,0,0,0,0|0,0,0]=2 61 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [0,1,1,0,0,0|1,1,0]=4 62 B7R0.1 C/C=C\SS/C=C\C HMDB0041390 [0,1,1,0,0,0|2,0,0]=4 63 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,1,0,0,0,0|1,0,1]=4 64 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,1,0,0,0,0|1,1,0]=4 65 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,1,0,0,0,0|1,0,0]=3 66 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,1,0,0,0,0|1,1,0]=4 67 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,1,0,0,0,0|1,0,0]=3 68 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,1,0,0,0,0|2,0,0]=4 69 B7R1.1 CSC1=CSC=C1 HMDB0032939 [1,1,0,0,0,0|1,0,0]=3 70 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,1,0,0,0,0|1,0,1]=4 71 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,1,0,0,0,0|1,1,0]=4 72 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,1,0,0,0,0|1,0,0]=3 73 B7R1.1 OCC1=CSC=C1 HMDB0041504 [1,1,0,0,0,0|1,0,0]=3 74 B7R1.1 SCC1=CC=CO1 HMDB0032915 [1,1,0,0,0,0|1,1,0]=4 75 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,1,0,0,0,0|1,0,0]=3 76 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [1,1,0,0,0,0|1,1,0]=4 77 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [1,1,0,0,0,0|1,0,0]=3 78 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [1,1,0,0,0,0|1,1,0]=4 79 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [1,1,0,0,0,0|1,0,0]=3 80 B7R1.2 CC1=CC(S)CS1 HMDB0039791 [1,1,0,0,0,0|1,0,1]=4 81 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [1,1,0,0,0,0|1,0,1]=4 82 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [1,1,0,0,0,0|1,1,0]=4 83 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [1,1,0,0,0,0|1,0,0]=3 84 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [1,1,0,0,0,0|0,1,0]=3 85 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [1,1,0,0,0,0|0,0,0]=2 86 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [1,1,0,0,0,0|0,1,0]=3 87 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [1,1,0,0,0,0|0,0,0]=2 88 B7R1.2 CC1SCC(C)=N1 HMDB0040331 [1,1,0,0,0,0|0,0,2]=4 89 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,1,0,0,0,1|2,0,0]=4 90 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,1,0,0,0,1|2,0,0]=4 91 B9R1.15 CC1=C(C=C)N=CC=N1 HMDB0039989 [0,1,0,0,0,1|1,0,1]=4 92 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [0,1,0,0,0,1|1,0,0]=3 93 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [0,1,0,0,0,1|1,0,0]=3 94 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,1,0,0,0,1|2,0,0]=4 95 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [0,1,0,0,0,1|1,0,0]=3 96 B9R1.22 CC1=NC(C)=C(S1)C=C HMDB0037285 [0,2,0,0,0,0|0,0,1]=3 97 B9R1.22 CCC1=C(C)N=C(C)O1 HMDB0037867 [0,2,0,0,0,0|0,1,0]=3 98 B9R1.22 CCC1=C(C)N=C(C)S1 HMDB0040070 [0,2,0,0,0,0|0,0,0]=2 99 B9R1.22 CCC1=C(C)OC(C)=N1 HMDB0037866 [0,2,0,0,0,0|0,1,0]=3 100 B9R1.22 CCC1=C(C)SC(C)=N1 HMDB0040069 [0,2,0,0,0,0|0,0,0]=2 101 B9R1.22 CSC1=C(C)OC(C)=C1 HMDB0040198 [0,2,0,0,0,0|1,1,0]=4 102 B9R1.33 CC1=C(CCO)SC=N1 HMDB0032985 [0,2,0,0,0,0|0,0,0]=2 103 B9R1.33 CSSC1=C(C)OC=C1 HMDB0040199 [0,2,0,0,0,0|1,1,0]=4 104 B9R1.41 CC(=O)C1=C(C)C=CO1 HMDB0034877 [0,2,0,0,0,0|1,1,0]=4 105 B9R1.41 CC(=O)C1=C(C)C=CS1 HMDB0041502 [0,2,0,0,0,0|1,0,0]=3 106 B9R1.23 CCC1=NC(C)=C(C)O1 HMDB0037865 [0,2,0,0,0,0|0,1,0]=3 107 B9R1.23 CCC1=NC(C)=C(C)S1 HMDB0040068 [0,2,0,0,0,0|0,0,0]=2 108 B9R1.23 CCC1SC(C)C(C)=N1 HMDB0037176 [0,2,0,0,0,0|0,0,2]=4 109 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,0,1,1,0,0|2,0,0]=4 110 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [0,0,1,1,0,0|2,0,0]=4 111 B5R1.4 C[C@H]1S[C@H]1C HMDB0039807 [0,0,0,0,2,0|0,0,2]=4