0 B10R1.18 CC(N)CC1=CC=CC=C1 HMDB0014328 [0,0,0,0,0,0|2,0,1]=3 1 B10R1.18 C[C@H](N)CC1=CC=CC=C1 HMDB0015516 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.18 O=C(O)CC1=CC=CC=C1 HMDB0000209 [0,0,0,0,0,0|0,0,0]=0 3 B10R1.18 O=C(O)CC1=CC=CC=N1 HMDB0060722 [0,0,0,0,0,0|1,0,0]=1 4 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [1,0,0,0,0,0|1,0,1]=3 5 B11R1.20 CC(=O)N=C1C=CC(=O)C=C1 HMDB0060946 [0,1,0,0,0,0|2,0,0]=3 6 B11R1.20 CC(=O)NC1=CC=C(O)C=C1 HMDB0001859 [0,1,0,0,0,0|2,0,0]=3 7 B11R1.20 CC(N)CC1=CC=C(O)C=C1 HMDB0060765 [0,1,0,0,0,0|2,0,1]=4 8 B11R1.20 O=C(O)CC1=CC=C(O)C=C1 HMDB0000020 [0,1,0,0,0,0|0,0,0]=1 9 B11R1.36 CC(C(=O)O)C1=CC=CC=C1 HMDB0011743 [0,1,0,0,0,0|0,0,0]=1 10 B11R1.36 C[C@@H](N)[C@@H](O)C1=CC=CC=C1 HMDB0001942 [0,1,0,0,0,0|2,0,1]=4 11 B11R1.36 NC(C(=O)O)C1=CC=CC=C1 HMDB0002210 [0,1,0,0,0,0|0,0,0]=1 12 B11R1.36 O=C(O)C(=O)C1=CC=CC=C1 HMDB0001587 [0,1,0,0,0,0|0,0,1]=2 13 B11R1.36 O=C(O)[C@@H](O)C1=CC=CC=C1 HMDB0000703 [0,1,0,0,0,0|0,0,0]=1 14 B11R1.40 CN[C@@H](C)CC1=CC=CC=C1 HMDB0015517 [0,1,0,0,0,0|2,0,1]=4 15 B11R1.86 O=C(O)CC1=CC=CC=C1O HMDB0000669 [0,1,0,0,0,0|0,0,0]=1 16 B11R1.157 O=C(O)CC1=CC(O)=CC=C1 HMDB0000440 [0,1,0,0,0,0|0,0,0]=1 17 B11R1.509 CC(C)(N)CC1=CC=CC=C1 HMDB0014337 [0,1,0,0,0,0|2,0,1]=4 18 B11R1.509 O=S(=O)(O)OC1=CC=CC=C1 HMDB0060015 [0,1,0,0,0,0|2,0,0]=3 19 B11R2.4 N[C@@H]1CC1C2=CC=CC=C2 HMDB0014890 [0,0,0,1,0,0|2,0,1]=4 20 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [0,0,0,0,1,0|2,0,1]=4 21 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [0,0,0,0,1,0|2,0,0]=3 22 B9R1.6 NC(=O)C1=NC=CN=C1 HMDB0014483 [0,0,0,0,1,0|3,0,0]=4 23 B9R1.6 O=C(O)C1=CC=CC=C1 HMDB0001870 [0,0,0,0,1,0|0,0,0]=1 24 B9R1.6 O=C(O)C1=CC=CC=N1 HMDB0002243 [0,0,0,0,1,0|1,0,0]=2 25 B9R1.6 O=C(O)C1=CC=NC=C1 HMDB0060665 [0,0,0,0,1,0|1,0,0]=2 26 B9R1.6 O=C(O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,1,0|1,0,0]=2 27 B9R1.6 O=C(O)C1=CN=CC=N1 HMDB0059734 [0,0,0,0,1,0|2,0,0]=3 28 B9R1.13 O=C(O)CC1=CN=CN1 HMDB0002024 [0,0,0,0,1,0|2,0,0]=3 29 B11R1.91 O=C(O)CCC1=CC=CC=C1 HMDB0000764 [0,0,0,0,0,1|0,0,0]=1 30 B11R1.91 O=C(O)\C=C/C1=CC=CC=C1 HMDB0000567 [0,0,0,0,0,1|0,0,1]=2 31 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [2,0,0,0,0,0|1,0,1]=4 32 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [2,0,0,0,0,0|1,0,0]=3 33 B10R1.1 NCCC1=CC=C(O)C=C1 HMDB0000306 [1,1,0,0,0,0|1,0,1]=4 34 B10R1.1 OCCC1=CC=C(O)C=C1 HMDB0004284 [1,1,0,0,0,0|0,0,1]=3 35 B10R1.10 NCCC1=CC(O)=CC=C1 HMDB0004989 [1,1,0,0,0,0|1,0,1]=4 36 B10R1.15 C=C(C=O)C1=CC=CC=C1 HMDB0060671 [1,1,0,0,0,0|0,0,1]=3 37 B10R1.17 NNCCC1=CC=CC=C1 HMDB0014918 [1,1,0,0,0,0|1,0,1]=4 38 B10R1.13 C=C(C)C1=CC=C(C)C=C1 HMDB0029641 [0,1,0,0,1,0|2,0,0]=4 39 B10R1.13 NC1=CC=C(C(=O)O)C=C1 HMDB0001392 [0,1,0,0,1,0|0,0,0]=2 40 B10R1.13 O=C(O)C1=CC=C(O)C=C1 HMDB0000500 [0,1,0,0,1,0|0,0,0]=2 41 B10R1.13 O=C(O)C1=CN=C(O)C=C1 HMDB0002658 [0,1,0,0,1,0|1,0,0]=3 42 B10R1.13 O=[N+]([O-])C1=CC=C(O)C=C1 HMDB0001232 [0,1,0,0,1,0|1,0,1]=4 43 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,1,0|1,0,0]=3 44 B10R1.61 CC1=C(C(=O)O)C=CC=C1 HMDB0002340 [0,1,0,0,1,0|0,0,0]=2 45 B10R1.61 NC(=O)C1=CC=CC=C1O HMDB0015687 [0,1,0,0,1,0|1,0,0]=3 46 B10R1.61 NC1=CC=CC=C1C(=O)O HMDB0001123 [0,1,0,0,1,0|0,0,0]=2 47 B10R1.61 O=C(O)C1=C(O)C=CC=N1 HMDB0013188 [0,1,0,0,1,0|1,0,0]=3 48 B10R1.61 O=C(O)C1=CC=CC=C1O HMDB0001895 [0,1,0,0,1,0|0,0,0]=2 49 B10R1.61 O=C(O)C1=CC=CNC1=O HMDB0059710 [0,1,0,0,1,0|1,0,0]=3 50 B10R1.113 C[N+]1=CC=CC(C(=O)[O-])=C1 HMDB0000875 [0,1,0,0,1,0|1,0,1]=4 51 B10R1.113 C[N+]1=CC=CC(C(N)=O)=C1 HMDB0000699 [0,1,0,0,1,0|2,0,0]=4 52 B10R1.113 NC1=CC=CC(C(=O)O)=C1 HMDB0001891 [0,1,0,0,1,0|0,0,0]=2 53 B10R1.113 O=C(O)C1=CC(Cl)=CC=C1 HMDB0001544 [0,1,0,0,1,0|0,0,0]=2 54 B10R1.113 O=C(O)C1=CC(O)=CC=C1 HMDB0002466 [0,1,0,0,1,0|0,0,0]=2 55 B10R1.54 CN1C=NC(CC(=O)O)=C1 HMDB0002820 [0,1,0,0,1,0|2,0,0]=4 56 B10R1.64 CN1C=NC=C1CC(=O)O HMDB0004988 [0,1,0,0,1,0|2,0,0]=4 57 B12R1.21 O=C(O)CCC1=CC=C(O)C=C1 HMDB0002199 [0,1,0,0,0,1|0,0,0]=2 58 B12R1.21 O=C(O)\C=C/C1=CC=C(O)C=C1 HMDB0030677 [0,1,0,0,0,1|0,0,1]=3 59 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 HMDB0002035 [0,1,0,0,0,1|0,0,1]=3 60 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O HMDB0000159 [0,1,0,0,0,1|0,0,0]=2 61 B12R1.43 O=C(O)C(=O)CC1=CC=CC=C1 HMDB0000205 [0,1,0,0,0,1|0,0,0]=2 62 B12R1.43 O=C(O)C(O)CC1=CC=CC=C1 HMDB0000779 [0,1,0,0,0,1|0,0,0]=2 63 B12R1.125 O=C(O)\C=C/C1=CC=CC=C1O HMDB0041592 [0,1,0,0,0,1|0,0,1]=3 64 B12R1.226 O=C(O)CCC1=CC=CC(O)=C1 HMDB0000375 [0,1,0,0,0,1|0,0,0]=2 65 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 HMDB0001713 [0,1,0,0,0,1|0,0,1]=3 66 B12R1.4 COC1=CC=C(CC(=O)O)C=C1 HMDB0002072 [0,2,0,0,0,0|0,0,0]=2 67 B12R1.19 CC(=O)CC1=CC(O)=C(O)C=C1 HMDB0031132 [0,2,0,0,0,0|1,0,0]=3 68 B12R1.19 O=C(O)CC1=CC(O)=C(O)C=C1 HMDB0001336 [0,2,0,0,0,0|0,0,0]=2 69 B12R1.20 CC(C(=O)O)C1=CC=C(O)C=C1 HMDB0041683 [0,2,0,0,0,0|0,0,0]=2 70 B12R1.20 O=C(O)C(O)C1=CC=C(O)C=C1 HMDB0000822 [0,2,0,0,0,0|0,0,0]=2 71 B12R1.106 CC1=CC=C(OS(=O)(=O)O)C=C1 HMDB0011635 [0,2,0,0,0,0|2,0,0]=4 72 B12R1.225 O=C(O)C(O)C1=CC(O)=CC=C1 HMDB0000750 [0,2,0,0,0,0|0,0,0]=2 73 B12R1.127 O=C(O)CC1=C(O)C=CC(O)=C1 HMDB0000130 [0,2,0,0,0,0|0,0,0]=2 74 B12R1.438 COC1=CC=CC(CC(=O)O)=C1 HMDB0059969 [0,2,0,0,0,0|0,0,0]=2 75 B10R2.7 C1=CC2=C(C=C1)NC=C2 HMDB0000738 [1,0,0,1,0,0|1,0,1]=4 76 B10R2.7 C1=CC=C2C(=C1)OCC2 HMDB0013815 [1,0,0,1,0,0|0,0,1]=3 77 B12R2.24 OC1=CC2=CC=CC=C2C=C1 HMDB0012322 [0,0,0,1,0,1|1,0,1]=4 78 B12R2.606 O=C1NC2=C(C=CC(Cl)=C2)O1 HMDB0014500 [0,1,0,1,0,0|1,0,0]=3 79 B8R1.7 O=C(O)C1=CC=CN1 HMDB0004230 [0,0,0,0,2,0|1,0,0]=3 80 B8R1.7 O=C(O)C1=CC=CO1 HMDB0000617 [0,0,0,0,2,0|1,0,0]=3 81 B8R1.7 O=C(O)C1=CNN=C1 HMDB0060760 [0,0,0,0,2,0|2,0,0]=4