0 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [0,0,0,0,0,0|3,0,0]=3 1 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [0,0,0,0,0,0|3,0,0]=3 2 B8R1.8 COCC1=CC=CO1 HMDB0034247 [0,0,0,0,0,0|4,0,0]=4 3 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [0,0,0,0,0,0|4,0,0]=4 4 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [0,0,0,0,0,0|2,0,0]=2 5 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,0,0,0,0,0|2,0,0]=3 6 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,0,0,0,0,0|2,0,0]=3 7 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,0,0,0,0,0|0,1,0]=2 8 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,0,0,0,0,0|0,0,0]=1 9 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,0,0,0,0,0|3,0,0]=4 10 B7R1.1 CSC1=CSC=C1 HMDB0032939 [1,0,0,0,0,0|1,0,0]=2 11 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,0,0,0,0,0|3,0,0]=4 12 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,0,0,0,0,0|3,0,0]=4 13 B7R1.1 OCC1=CSC=C1 HMDB0041504 [1,0,0,0,0,0|1,0,0]=2 14 B7R1.1 SCC1=CC=CO1 HMDB0032915 [1,0,0,0,0,0|3,0,0]=4 15 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,0,0,0|3,0,0]=4 16 B9R1.7 CCCC1=CN=C(C)O1 HMDB0037860 [0,1,0,0,0,0|3,0,0]=4 17 B9R1.7 CCCC1=COC(C)=N1 HMDB0037853 [0,1,0,0,0,0|2,1,0]=4 18 B9R1.12 CCCCC1=CC=CO1 HMDB0040272 [0,1,0,0,0,0|3,0,0]=4 19 B9R1.12 CCCCC1=CN=CO1 HMDB0038289 [0,1,0,0,0,0|3,0,0]=4 20 B9R1.12 CCCCC1=COC=N1 HMDB0038288 [0,1,0,0,0,0|2,1,0]=4 21 B9R1.12 CCOCC1=CC=CO1 HMDB0040445 [0,1,0,0,0,0|3,0,0]=4 22 B9R1.12 CCSCC1=CC=CO1 HMDB0039875 [0,1,0,0,0,0|3,0,0]=4 23 B9R1.33 CC1=C(CCO)SC=N1 HMDB0032985 [0,1,0,0,0,0|3,0,0]=4 24 B7R0.1 CCCC/C=C/C=C HMDB0040966 [0,0,1,0,0,0|2,0,1]=4 25 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [0,0,1,0,0,0|3,0,0]=4 26 B9R2.3 S1C=CC2=C1SC=C2 HMDB0029716 [0,0,0,1,0,0|1,0,2]=4 27 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [0,0,0,0,0,1|2,0,0]=3 28 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [0,0,0,0,0,1|2,0,0]=3 29 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [0,0,0,0,0,1|3,0,0]=4 30 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [0,0,0,0,0,1|1,0,2]=4 31 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [0,0,0,0,0,1|2,0,0]=3 32 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [0,0,0,0,0,1|2,0,0]=3 33 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [0,0,0,0,0,1|2,0,0]=3 34 B6R0.6 CC/C=C\CC=O HMDB0031498 [1,0,1,0,0,0|2,0,0]=4 35 B6R0.6 CCC/C=C\C=O HMDB0040264 [1,0,1,0,0,0|1,1,0]=4 36 B6R0.6 CCC=CCC=O HMDB0031497 [1,0,1,0,0,0|2,0,0]=4 37 B6R0.6 CCCC=CC=O HMDB0031496 [1,0,1,0,0,0|1,1,0]=4 38 B6R0.1 CCC(=O)/C=C/C HMDB0035239 [1,0,1,0,0,0|2,0,0]=4 39 B6R1.2 CC1=CC=CN1 HMDB0033114 [2,0,0,0,0,0|2,0,0]=4 40 B6R1.2 CC1=CC=CS1 HMDB0033118 [2,0,0,0,0,0|2,0,0]=4 41 B6R1.2 CC1=CN=CS1 HMDB0033117 [2,0,0,0,0,0|2,0,0]=4 42 B6R1.2 CC1=CSC=C1 HMDB0033119 [2,0,0,0,0,0|0,0,0]=2 43 B6R1.2 CC1=CSC=N1 HMDB0033116 [2,0,0,0,0,0|1,0,0]=3 44 B6R1.2 CN1C=CC=C1 HMDB0033113 [2,0,0,0,0,0|2,0,0]=4 45 B6R1.2 S=C1SSC=C1 HMDB0035702 [2,0,0,0,0,0|2,0,0]=4 46 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [0,1,1,0,0,0|2,0,0]=4 47 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [1,1,0,0,0,0|2,0,0]=4 48 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [1,1,0,0,0,0|2,0,0]=4 49 B8R1.1 CCC1=CN=C(C)O1 HMDB0037859 [1,1,0,0,0,0|2,0,0]=4 50 B8R1.1 CCC1=CN=C(C)S1 HMDB0040096 [1,1,0,0,0,0|2,0,0]=4 51 B8R1.1 CCC1=COC(C)=N1 HMDB0037838 [1,1,0,0,0,0|1,1,0]=4 52 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [1,1,0,0,0,0|1,0,0]=3 53 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [1,1,0,0,0,0|0,0,1]=3 54 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [1,1,0,0,0,0|2,0,0]=4 55 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [1,1,0,0,0,0|2,0,0]=4 56 B8R1.11 CCC1=C(C)N=CO1 HMDB0037863 [1,1,0,0,0,0|2,0,0]=4 57 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [1,1,0,0,0,0|2,0,0]=4 58 B8R1.11 CCC1=C(C)SC=N1 HMDB0040062 [1,1,0,0,0,0|1,0,0]=3 59 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [1,1,0,0,0,0|1,1,0]=4 60 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [0,1,0,0,0,1|2,0,0]=4 61 B10R1.1 CCCC1=NC=C(C)N=C1 HMDB0040000 [0,1,0,0,0,1|2,0,0]=4 62 B10R1.4 CCCC1=C(C)N=CC=N1 HMDB0041252 [0,1,0,0,0,1|2,0,0]=4 63 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,1,0,0,0,1|2,0,0]=4 64 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [0,1,0,0,0,1|2,0,0]=4 65 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,1,0,0,0,1|2,0,0]=4 66 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,1,0,0,0,1|2,0,0]=4 67 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,1,0,0,0,1|1,0,1]=4 68 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [0,1,0,0,0,1|2,0,0]=4 69 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,1,0,0,0,1|2,0,0]=4 70 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,1,0,0,0,1|2,0,0]=4 71 B10R1.17 N#CCCC1=CC=CC=C1 HMDB0034236 [0,1,0,0,0,1|1,0,1]=4 72 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [0,1,0,0,0,1|2,0,0]=4 73 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [0,1,0,0,0,1|2,0,0]=4 74 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [0,1,0,0,0,1|2,0,0]=4 75 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [0,1,0,0,0,1|2,0,0]=4 76 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [0,1,0,0,0,1|2,0,0]=4 77 B10R1.16 CCCCC1=CSC(C)=N1 HMDB0040103 [0,2,0,0,0,0|2,0,0]=4 78 B10R1.96 CCCC1=CSC(CC)=N1 HMDB0040104 [0,2,0,0,0,0|2,0,0]=4 79 B10R1.130 CCCC1=C(C)SC(C)=N1 HMDB0040072 [0,2,0,0,0,0|2,0,0]=4 80 B10R1.29 CCCCC1=C(C)SC=N1 HMDB0040063 [0,2,0,0,0,0|2,0,0]=4 81 B10R1.66 CN(C)CCC1=CN=CN1 HMDB0033438 [0,2,0,0,0,0|2,0,0]=4 82 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [0,0,1,1,0,0|1,0,1]=4 83 B10R2.32 CC1=C2SCCC2=CO1 HMDB0032922 [0,1,0,1,0,0|1,1,0]=4