0 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,0,0,0,0,0|2,0,2]=4 1 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,0,0,0,0,0|0,0,0]=0 3 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,0,0,0,0,0|0,0,2]=2 4 B10R1.15 CNC(=O)C1=CN=CC=C1 HMDB0003152 [0,0,0,0,0,0|2,0,0]=2 5 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,0,0,0,0,0|2,0,0]=2 6 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,0,0,0,0,0|1,0,0]=1 7 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,0,0,0,0,0|1,0,0]=1 8 B10R1.15 NCC(O)C1=CC=CC=C1 HMDB0001065 [0,0,0,0,0,0|1,0,2]=3 9 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,0,0,0,0,0|2,0,0]=3 10 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [1,0,0,0,0,0|1,0,1]=3 11 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,0,0,0,0,0|0,0,2]=3 12 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,0,0,0,0,0|0,1,1]=3 13 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [1,0,0,0,0,0|2,0,0]=3 14 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [1,0,0,0,0,0|1,0,0]=2 15 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [1,0,0,0,0,0|2,0,0]=3 16 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [1,0,0,0,0,0|2,0,0]=3 17 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [1,0,0,0,0,0|2,0,0]=3 18 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,0,0,0,0,0|1,0,2]=4 19 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,0|1,0,1]=3 20 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,0|1,0,1]=3 21 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [1,0,0,0,0,0|1,0,1]=3 22 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [1,0,0,0,0,0|1,0,2]=4 23 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,0,0,0,0,0|1,0,1]=3 24 B11R1.7 COP(O)(=O)C1=CC=CC=C1 HMDB0031868 [0,1,0,0,0,0|2,0,0]=3 25 B11R1.16 CNCC(O)C1=CC=CC=C1 HMDB0001387 [0,1,0,0,0,0|0,0,2]=3 26 B11R1.22 CC(CO)C1=CC=C(C)C=C1 HMDB0034846 [0,1,0,0,0,0|2,0,1]=4 27 B11R1.22 COC(=O)C1=CC=C(O)C=C1 HMDB0032572 [0,1,0,0,0,0|1,0,0]=2 28 B11R1.22 NC[C@H](O)C1=CC=C(O)C=C1 HMDB0004825 [0,1,0,0,0,0|1,0,2]=4 29 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [0,1,0,0,0,0|1,0,0]=2 30 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,1,0,0,0,0|2,0,1]=4 31 B11R1.36 OC(=O)C(=O)C1=CC=CC=C1 HMDB0001587 [0,1,0,0,0,0|1,0,1]=3 32 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,1,0,0,0,0|1,0,0]=2 33 B11R2.1 C=C1C=NC2=CC=CC=C12 HMDB0011664 [0,0,0,1,0,0|2,0,1]=4 34 B11R2.1 CC1=CNC2=C1C=CC=C2 HMDB0000466 [0,0,0,1,0,0|2,0,1]=4 35 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,0,0,1,0,0|1,0,0]=2 36 B11R2.1 OC1=CNC2=CC=CC=C12 HMDB0004094 [0,0,0,1,0,0|1,0,2]=4 37 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,0,0,0,1,0|1,0,0]=2 38 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,0,0,0,1,0|2,0,0]=3 39 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,0,0,0,1,0|2,0,0]=3 40 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,0,0,0,0,1|2,0,1]=4 41 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,0,0,0,0,1|1,0,0]=2 42 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [1,0,1,0,0,0|1,0,1]=4 43 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [1,0,1,0,0,0|1,0,1]=4 44 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [1,0,1,0,0,0|0,0,2]=4 45 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|0,0,1]=3 46 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|1,0,0]=3 47 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [2,0,0,0,0,0|2,0,0]=4 48 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [2,0,0,0,0,0|0,0,0]=2 49 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [2,0,0,0,0,0|1,0,0]=3 50 B10R0.74 CCC(=O)OC/C=C/C=C/C HMDB0032314 [0,1,1,0,0,0|0,0,2]=4 51 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [1,1,0,0,0,0|1,0,0]=3 52 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [1,1,0,0,0,0|0,0,0]=2 53 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [1,1,0,0,0,0|1,0,1]=4 54 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [1,1,0,0,0,0|1,0,0]=3 55 B10R1.13 NC1=CC=C(C=C1)C(O)=O HMDB0001392 [1,1,0,0,0,0|1,0,0]=3 56 B10R1.13 OC(=O)C1=CC=C(O)C=C1 HMDB0000500 [1,1,0,0,0,0|1,0,0]=3 57 B10R1.13 OC(=O)C1=CN=C(O)C=C1 HMDB0002658 [1,1,0,0,0,0|2,0,0]=4 58 B10R1.13 OC1=CC=C(C=C1)[N+]([O-])=O HMDB0001232 [1,1,0,0,0,0|2,0,0]=4 59 B10R1.28 C[N+](C)([O-])C1=CC=CC=C1 HMDB0001466 [1,1,0,0,0,0|1,0,1]=4 60 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [1,1,0,0,0,0|0,0,0]=2 62 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [1,1,0,0,0,0|0,0,0]=2 63 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [1,1,0,0,0,0|2,0,0]=4 64 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [1,1,0,0,0,0|1,0,1]=4 65 B10R1.61 OC(=O)C1=C(O)C=CC=N1 HMDB0013188 [1,1,0,0,0,0|2,0,0]=4 66 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [1,1,0,0,0,0|2,0,0]=4 67 B10R1.113 C[N+]1=CC=CC(=C1)C(N)=O HMDB0000699 [1,1,0,0,0,0|2,0,0]=4 68 B10R1.113 NC(=O)C1=C[N+]([O-])=CC=C1 HMDB0002730 [1,1,0,0,0,0|2,0,0]=4 69 B10R1.113 OC(=O)C1=CC(Cl)=CC=C1 HMDB0001544 [1,1,0,0,0,0|1,0,0]=3 70 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [1,1,0,0,0,0|0,0,1]=3 71 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [1,1,0,0,0,0|0,0,1]=3 72 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [1,1,0,0,0,0|1,0,0]=3 73 B10R1.1 NCCC1=CC=C(O)C=C1 HMDB0000306 [1,1,0,0,0,0|1,0,1]=4 74 B10R1.1 OCCC1=CC=C(O)C=C1 HMDB0004284 [1,1,0,0,0,0|1,0,1]=4 75 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|0,0,1]=3 76 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|0,0,1]=3 77 B10R1.10 NCCC1=CC(O)=CC=C1 HMDB0004989 [1,1,0,0,0,0|1,0,1]=4 78 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,1,0,0,0,0|0,0,1]=3 79 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,1,0,0,0,0|0,0,1]=3 80 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,1,0,0,0,0|0,0,2]=4 81 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,1,0,0,0,0|0,0,1]=3 82 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,1,0,0,0,0|0,0,1]=3 83 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [1,1,0,0,0,0|1,0,1]=4 84 B12R1.32 CCCC(O)CC1=CC=CC=C1 HMDB0031625 [0,1,0,0,0,1|0,0,2]=4 85 B12R1.32 CCOC(=O)CC1=CC=CC=C1 HMDB0032618 [0,1,0,0,0,1|0,0,0]=2 86 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,0,0,0,1|1,0,1]=4 87 B12R1.43 OC(=O)C(=O)CC1=CC=CC=C1 HMDB0000205 [0,1,0,0,0,1|1,0,1]=4 88 B12R1.478 CCC(C(O)=O)C1=CC=CC=C1 HMDB0000329 [0,2,0,0,0,0|0,0,1]=3 89 B12R1.16 CCOC(=O)C1=CC=C(O)C=C1 HMDB0032573 [0,2,0,0,0,0|0,0,0]=2 90 B12R1.16 CNCC(O)C1=CC=C(O)C=C1 HMDB0004826 [0,2,0,0,0,0|0,0,2]=4 91 B12R1.30 CCCCC(=O)C1=CC=CC=C1 HMDB0031208 [0,2,0,0,0,0|0,0,0]=2 92 B12R1.30 CCCOC(=O)C1=CC=CC=C1 HMDB0031761 [0,2,0,0,0,0|0,0,0]=2 93 B12R1.107 CC(C)OC(=O)C1=CC=CC=C1 HMDB0032038 [0,2,0,0,0,0|0,0,0]=2 94 B12R1.308 CCOC(=O)C1=C(O)C=CC=C1 HMDB0029817 [0,2,0,0,0,0|0,0,0]=2 95 B12R1.308 NCCC(=O)C1=C(N)C=CC=C1 HMDB0012246 [0,2,0,0,0,0|0,0,0]=2 96 B12R1.5 COC(=O)C1=CC=C(OC)C=C1 HMDB0032639 [0,2,0,0,0,0|1,0,0]=3 97 B12R1.77 COC(=O)C1=CC=CC=C1OC HMDB0032605 [0,2,0,0,0,0|1,0,0]=3 98 B10R2.7 C1=CC=C2C(OCC2)=C1 HMDB0013815 [1,0,0,1,0,0|1,0,0]=3 99 B10R2.7 N1C=CC2=C1C=CC=C2 HMDB0000738 [1,0,0,1,0,0|1,0,1]=4 100 B12R2.1 NCC1=CNC2=CC=CC=C12 HMDB0029740 [0,1,0,1,0,0|2,0,0]=4 101 B12R2.1 O=CC1=CNC2=C1C=CC=C2 HMDB0029737 [0,1,0,1,0,0|1,0,1]=4 102 B12R2.2 C1CN=C(C1)C2=CN=CC=C2 HMDB0030386 [0,1,0,1,0,0|2,0,0]=4 103 B12R2.196 OC1=CC=CC2=C1COC2=O HMDB0032598 [0,1,0,1,0,0|1,0,0]=3 104 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [1,0,0,0,1,0|2,0,0]=4 105 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [1,0,0,0,1,0|2,0,0]=4 106 B8R1.7 OC(=O)C1=COC=C1 HMDB0000444 [1,0,0,0,1,0|2,0,0]=4 107 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,0,0,0,0,2|0,0,0]=2 108 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,0,0,0,0,2|1,0,0]=3