0 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,0,0,0,0,0|2,0,0]=2 1 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,0,0,0,0,0|2,0,2]=4 2 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [0,0,0,0,0,0|1,0,0]=1 3 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,0,0,0,0,0|0,0,0]=0 4 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,0,0,0,0,0|1,1,0]=2 5 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,0,0,0,0,0|3,0,0]=3 6 B9R1.6 CC(=C)C1=CN=CC=N1 HMDB0037134 [1,0,0,0,0,0|2,0,0]=3 7 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [1,0,0,0,0,0|1,0,0]=2 8 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [1,0,0,0,0,0|2,0,0]=3 9 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [1,0,0,0,0,0|0,0,0]=1 10 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,0,0,0,0,0|1,0,0]=2 11 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [1,0,0,0,0,0|2,0,1]=4 12 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [1,0,0,0,0,0|2,0,1]=4 13 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,0,0,0,0,0|1,0,2]=4 14 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,0,0,0,0,0|1,1,1]=4 15 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [1,0,0,0,0,0|1,0,0]=2 16 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [1,0,0,0,0,0|0,0,0]=1 17 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [1,0,0,0,0,0|2,0,0]=3 18 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [1,0,0,0,0,0|2,0,1]=4 19 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,0|1,1,1]=4 20 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [1,0,0,0,0,0|2,1,0]=4 21 B11R1.7 COP(O)(=O)C1=CC=CC=C1 HMDB0031868 [0,1,0,0,0,0|2,0,0]=3 22 B11R1.12 C/C=C(/C=O)C1=CC=CC=C1 HMDB0031619 [0,1,0,0,0,0|2,0,0]=3 23 B11R1.12 COC(OC)C1=CC=CC=C1 HMDB0041326 [0,1,0,0,0,0|1,0,2]=4 24 B11R1.16 CCOC(=O)C1=CC=CC=C1 HMDB0033967 [0,1,0,0,0,0|1,0,0]=2 25 B11R1.22 COC(=O)C1=CC=C(O)C=C1 HMDB0032572 [0,1,0,0,0,0|1,0,0]=2 26 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [0,1,0,0,0,0|3,0,0]=4 27 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 HMDB0035243 [0,1,0,0,0,0|2,0,0]=3 28 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,1,0,0,0,0|1,0,0]=2 29 B11R1.222 COC(=O)C1=CC=CC=C1O HMDB0034172 [0,1,0,0,0,0|1,0,0]=2 30 B11R2.1 O=C1NSC2=CC=CC=C12 HMDB0034413 [0,0,0,1,0,0|3,0,0]=4 31 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,0,0,1,0,0|1,0,0]=2 32 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,0,0,0,1,0|1,0,1]=3 33 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [0,0,0,0,1,0|2,0,0]=3 34 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [0,0,0,0,1,0|2,0,0]=3 35 B9R1.11 CCC(=O)C1=NC=CS1 HMDB0037168 [0,0,0,0,1,0|2,0,0]=3 36 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,0,0,0,1,0|1,0,0]=2 37 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,0,0,0,1,0|1,0,0]=2 38 B9R1.11 CSC(=O)C1=CC=CO1 HMDB0037762 [0,0,0,0,1,0|1,1,0]=3 39 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,0,0,0,0,1|1,0,0]=2 40 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [1,0,1,0,0,0|0,0,1]=3 41 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [1,0,1,0,0,0|1,0,1]=4 42 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|1,0,1]=4 43 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [2,0,0,0,0,0|1,0,1]=4 44 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|0,0,1]=3 45 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [2,0,0,0,0,0|1,0,1]=4 46 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [2,0,0,0,0,0|1,0,0]=3 47 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [2,0,0,0,0,0|1,0,0]=3 48 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [2,0,0,0,0,0|1,1,0]=4 49 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [2,0,0,0,0,0|1,1,0]=4 50 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [1,1,0,0,0,0|2,0,0]=4 51 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [1,1,0,0,0,0|1,0,0]=3 52 B10R1.13 CC(=O)C1=NC=C(C)C=C1 HMDB0040222 [1,1,0,0,0,0|2,0,0]=4 53 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [1,1,0,0,0,0|1,0,0]=3 54 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [1,1,0,0,0,0|1,0,0]=3 55 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [1,1,0,0,0,0|1,0,0]=3 56 B10R1.61 CC(=O)C1=CC=NC=C1C HMDB0040224 [1,1,0,0,0,0|2,0,0]=4 57 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [1,1,0,0,0,0|1,0,0]=3 58 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [1,1,0,0,0,0|2,0,0]=4 59 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [1,1,0,0,0,0|2,0,0]=4 60 B10R1.113 CC(=O)C1=CC=NC(C)=C1 HMDB0040223 [1,1,0,0,0,0|2,0,0]=4 61 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [1,1,0,0,0,0|2,0,0]=4 62 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [1,1,0,0,0,0|0,0,2]=4 63 B10R1.1 C/C=C/C1=NC=C(C)N=C1 HMDB0039997 [1,1,0,0,0,0|2,0,0]=4 64 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [1,1,0,0,0,0|2,0,0]=4 65 B10R1.4 C/C=C/C1=C(C)N=CC=N1 HMDB0039991 [1,1,0,0,0,0|2,0,0]=4 66 B10R1.10 C/C=C/C1=CN=CC(C)=N1 HMDB0039990 [1,1,0,0,0,0|2,0,0]=4 67 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [1,1,0,0,0,0|1,0,1]=4 68 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,1,0,0,0,0|1,0,1]=4 69 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,1,0,0,0,0|1,0,1]=4 70 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,1,0,0,0,0|2,0,0]=4 71 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,1,0,0,0,0|2,0,0]=4 72 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [1,1,0,0,0,0|1,0,1]=4 73 B10R1.11 CCCC(=O)C1=CC=CO1 HMDB0039802 [0,1,0,0,1,0|2,0,0]=4 74 B10R1.11 CCCC(=O)C1=CC=CS1 HMDB0032935 [0,1,0,0,1,0|2,0,0]=4 75 B10R1.14 CCC(=O)C1=CC=C(C)S1 HMDB0040231 [0,1,0,0,1,0|2,0,0]=4 76 B10R1.23 CC(=O)C(=O)C1=CC=CO1 HMDB0032920 [0,1,0,0,1,0|2,0,0]=4 77 B10R1.23 CC(=O)C(=O)C1=CC=CS1 HMDB0040002 [0,1,0,0,1,0|2,0,0]=4 78 B12R1.32 CCCC(=O)OC1=CC=CC=C1 HMDB0041612 [0,1,0,0,0,1|2,0,0]=4 79 B12R1.32 CCOC(=O)CC1=CC=CC=C1 HMDB0032618 [0,1,0,0,0,1|1,0,0]=3 80 B12R1.16 CCOC(=O)C1=CC=C(O)C=C1 HMDB0032573 [0,2,0,0,0,0|1,0,0]=3 81 B12R1.16 OCCC(=O)C1=CC=C(O)C=C1 HMDB0040645 [0,2,0,0,0,0|2,0,0]=4 82 B12R1.30 C=CCOC(=O)C1=CC=CC=C1 HMDB0040592 [0,2,0,0,0,0|1,0,0]=3 83 B12R1.30 CCCCC(=O)C1=CC=CC=C1 HMDB0031208 [0,2,0,0,0,0|2,0,0]=4 84 B12R1.30 CCCOC(=O)C1=CC=CC=C1 HMDB0031761 [0,2,0,0,0,0|1,0,0]=3 85 B12R1.107 CC(C)OC(=O)C1=CC=CC=C1 HMDB0032038 [0,2,0,0,0,0|1,0,0]=3 86 B12R1.308 CCOC(=O)C1=C(O)C=CC=C1 HMDB0029817 [0,2,0,0,0,0|1,0,0]=3 87 B12R1.308 CCOC(=O)C1=CC=CC=C1N HMDB0033589 [0,2,0,0,0,0|1,0,0]=3 88 B12R1.5 COC(=O)C1=CC=C(OC)C=C1 HMDB0032639 [0,2,0,0,0,0|1,0,0]=3 89 B12R1.77 CNC1=CC=CC=C1C(=O)OC HMDB0034169 [0,2,0,0,0,0|1,0,0]=3 90 B12R1.77 COC(=O)C1=CC=CC=C1OC HMDB0032605 [0,2,0,0,0,0|1,0,0]=3 91 B10R1.20 COC1=CC=CC=C1C=C HMDB0036441 [0,0,1,1,0,0|2,0,0]=4 92 B10R1.20 COC1=CC=CC=C1C=O HMDB0033766 [0,0,1,1,0,0|2,0,0]=4 93 B10R2.7 C1C=CC2=C1N=CC=N2 HMDB0040040 [1,0,0,1,0,0|2,0,0]=4 94 B12R2.24 O=C1CCC2=CC=CC=C2O1 HMDB0036626 [0,0,0,1,0,1|2,0,0]=4 95 B12R2.2 C1CN=C(C1)C2=CN=CC=C2 HMDB0030386 [0,1,0,1,0,0|2,0,0]=4 96 B12R2.196 OC1=CC=CC2=C1COC2=O HMDB0032598 [0,1,0,1,0,0|1,0,0]=3 97 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [1,0,0,0,1,0|0,0,1]=3 98 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [1,0,0,0,1,0|1,0,0]=3 99 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [1,0,0,0,1,0|1,0,0]=3 100 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [1,0,0,0,1,0|1,0,0]=3 101 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [1,0,0,0,1,0|1,0,0]=3 102 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [1,0,0,0,1,0|1,0,0]=3 103 B8R1.8 COCC1=CC=CO1 HMDB0034247 [1,0,0,0,1,0|1,0,1]=4 104 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,0,0,0,0,2|2,0,0]=4 105 B12R1.27 COC(=O)/C=C\C1=CC=CC=C1 HMDB0033833 [0,0,0,0,0,2|1,0,0]=3 106 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,0,0,0,0,2|1,0,0]=3