0 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [0,0,0,0,0,0|3,0,1]=4 1 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [0,0,0,0,0,0|0,0,0]=0 3 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [1,0,0,0,0,0|1,0,2]=4 4 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,0|2,0,0]=3 5 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [1,0,0,0,0,0|1,0,0]=2 6 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,0|2,0,0]=3 7 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [1,0,0,0,0,0|3,0,0]=4 8 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [1,0,0,0,0,0|2,0,1]=4 9 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [1,0,0,0,0,0|2,0,0]=3 10 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,0,0,0,0,0|2,0,0]=3 11 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [1,0,0,0,0,0|2,0,0]=3 12 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,1,0,0,0,0|2,0,0]=3 13 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,1,0,0,0,0|2,0,1]=4 14 B11R1.86 CC(C)CC1=C(C)N=CC=N1 HMDB0036174 [0,1,0,0,0,0|1,0,0]=2 15 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,1,0,0,0,0|1,0,0]=2 16 B9R0.4 CC(C)CC(=O)OCC=C HMDB0038036 [0,0,1,0,0,0|3,0,0]=4 17 B9R1.6 CC(=C)C1=CN=CC=N1 HMDB0037134 [0,0,0,0,1,0|1,0,2]=4 18 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,0,0,0,1,0|2,0,1]=4 19 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,0,0,0,1,0|1,0,1]=3 20 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,0,0,0,1,0|2,0,1]=4 21 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [0,0,0,0,1,0|1,0,0]=2 22 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [0,0,0,0,1,0|1,0,0]=2 23 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,1,0|2,0,0]=3 24 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,0,0,0,1,0|2,0,0]=3 25 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,1,0|2,0,1]=4 26 B9R1.13 CC(=O)CC1=CC=CO1 HMDB0032917 [0,0,0,0,1,0|2,0,1]=4 27 B9R1.13 CC(C)CC1=NC=CS1 HMDB0031862 [0,0,0,0,1,0|1,0,0]=2 28 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,1|2,0,1]=4 29 B11R1.91 CC(C)COC1=CN=CC=N1 HMDB0032381 [0,0,0,0,0,1|1,0,0]=2 30 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,0,0,0,0,1|2,0,1]=4 31 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,0,0,0,0,1|2,0,0]=3 32 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [1,0,1,0,0,0|2,0,0]=4 33 B8R0.4 CCC/C=C/C=C\CO HMDB0040151 [1,0,1,0,0,0|2,0,0]=4 34 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|0,0,0]=2 35 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [2,0,0,0,0,0|1,0,0]=3 36 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [2,0,0,0,0,0|2,0,0]=4 37 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [2,0,0,0,0,0|2,0,0]=4 38 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [2,0,0,0,0,0|2,0,0]=4 39 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [2,0,0,0,0,0|2,0,0]=4 40 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [2,0,0,0,0,0|2,0,0]=4 41 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [2,0,0,0,0,0|2,0,0]=4 42 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [2,0,0,0,0,0|2,0,0]=4 43 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [1,1,0,0,0,0|1,0,0]=3 44 B10R1.1 CCCC1=NC=C(C)N=C1 HMDB0040000 [1,1,0,0,0,0|1,0,0]=3 45 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [1,1,0,0,0,0|2,0,0]=4 46 B10R1.1 CCOC1=NC=C(C)N=C1 HMDB0040142 [1,1,0,0,0,0|2,0,0]=4 47 B10R1.4 CCCC1=C(C)N=CC=N1 HMDB0041252 [1,1,0,0,0,0|1,0,0]=3 48 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|1,0,0]=3 49 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|1,0,0]=3 50 B10R1.4 CCOC1=C(C)N=CC=N1 HMDB0031850 [1,1,0,0,0,0|2,0,0]=4 51 B10R1.10 CCOC1=CN=CC(C)=N1 HMDB0040144 [1,1,0,0,0,0|2,0,0]=4 52 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [1,1,0,0,0,0|2,0,0]=4 53 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [1,1,0,0,0,0|1,0,1]=4 54 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [1,1,0,0,0,0|1,0,0]=3 55 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [1,1,0,0,0,0|1,0,1]=4 56 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [1,1,0,0,0,0|0,0,0]=2 57 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,1,0,0,0,0|1,0,0]=3 58 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,1,0,0,0,0|1,0,0]=3 59 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [1,1,0,0,0,0|2,0,0]=4 60 B10R1.17 N#CCCC1=CC=CC=C1 HMDB0034236 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [1,1,0,0,0,0|1,0,1]=4 62 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [1,1,0,0,0,0|1,0,0]=3 63 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [1,1,0,0,0,0|2,0,0]=4 64 B10R1.13 CC(C)C1=CC=C(C)CC1 HMDB0036995 [0,1,0,0,1,0|1,0,1]=4 65 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [0,1,0,0,1,0|1,0,0]=3 66 B10R1.13 CC(C)C1=CCC(C)=CC1 HMDB0005806 [0,1,0,0,1,0|1,0,1]=4 67 B10R1.13 CC(C)C1=CCC(C)C=C1 HMDB0038150 [0,1,0,0,1,0|1,0,1]=4 68 B10R1.13 CC(C)C1=NC=C(C)N=C1 HMDB0037151 [0,1,0,0,1,0|1,0,0]=3 69 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [0,1,0,0,1,0|2,0,0]=4 70 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [0,1,0,0,1,0|1,0,0]=3 71 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,1,0,0,1,0|1,0,0]=3 72 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,1,0,0,1,0|1,0,0]=3 73 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [0,1,0,0,1,0|1,0,0]=3 74 B12R1.21 CN(C)CCC1=CC=C(O)C=C1 HMDB0004366 [0,1,0,0,0,1|2,0,0]=4 75 B12R1.27 CC(CCC1=CC=CC=C1)C=O HMDB0032415 [0,1,0,0,0,1|1,0,1]=4 76 B12R1.107 CC(C)OC(=O)C1=CC=CC=C1 HMDB0032038 [0,1,0,0,0,1|1,0,1]=4 77 B12R1.891 CC(C)(O)CCC1=CC=CC=C1 HMDB0031866 [0,1,0,0,0,1|1,0,0]=3 78 B12R1.49 CC(CC1=CC=C(C)C=C1)C=O HMDB0031856 [0,2,0,0,0,0|1,0,1]=4 79 B12R1.478 CC(C)C(C=O)C1=CC=CC=C1 HMDB0033562 [0,2,0,0,0,0|1,0,0]=3 80 B12R1.32 CCCC(O)CC1=CC=CC=C1 HMDB0031625 [0,2,0,0,0,0|2,0,0]=4 81 B12R1.118 COC(CC1=CC=CC=C1)OC HMDB0032615 [0,2,0,0,0,0|1,0,0]=3 82 B12R1.371 CC(CC1=CC=CC=C1C)C=O HMDB0040245 [0,2,0,0,0,0|1,0,1]=4 83 B12R1.75 COC1=NC=CN=C1CC(C)C HMDB0031860 [0,2,0,0,0,0|1,0,0]=3 84 B12R2.606 CC1CC2=C(C1)N=C(C)C=N2 HMDB0039832 [0,1,0,1,0,0|1,0,0]=3 85 B12R2.18 CC1C(O)CC2=CC=NC=C12 HMDB0030175 [0,1,0,1,0,0|1,0,0]=3 86 B8R0.8 C/C=C/CC(=C)C(C)C HMDB0037777 [0,0,1,0,1,0|1,0,1]=4 87 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [1,0,0,0,1,0|1,0,0]=3 88 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [1,0,0,0,1,0|1,0,0]=3 89 B8R1.8 CCOC1=NC=CS1 HMDB0041282 [1,0,0,0,1,0|2,0,0]=4 90 B8R1.8 COCC1=CC=CO1 HMDB0034247 [1,0,0,0,1,0|2,0,0]=4 91 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [1,0,0,0,1,0|2,0,0]=4 92 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [1,0,0,0,1,0|2,0,0]=4 93 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [0,0,0,0,2,0|1,0,0]=3 94 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [0,0,0,0,2,0|2,0,0]=4