0 B10R1.18 CC(N)CC1=CC=CC=C1 DB00182 [0,0,0,0,0,0|0,0,0]=0 1 B10R1.18 C[C@H](N)CC1=CC=CC=C1 DB01576 [0,0,0,0,0,0|0,0,0]=0 2 B10R1.18 NC(=S)NC1=CC=CC=C1 DB03694 [0,0,0,0,0,0|2,0,1]=3 3 B10R1.18 O=C(O)CC1=CC=CC=C1 DB09269 [0,0,0,0,0,0|2,0,1]=3 4 B9R1.8 NCCC1=CC=CC=C1 DB04325 [1,0,0,0,0,0|0,0,0]=1 5 B9R1.8 O=CCC1=CC=CC=C1 DB02178 [1,0,0,0,0,0|1,0,1]=3 6 B9R1.8 OCCC1=CC=CC=C1 DB02192 [1,0,0,0,0,0|1,0,0]=2 7 B11R1.20 CC(=O)NC1=CC=C(O)C=C1 DB00316 [0,1,0,0,0,0|2,0,1]=4 8 B11R1.20 CC(N)CC1=CC=C(O)C=C1 DB09352 [0,1,0,0,0,0|0,0,0]=1 9 B11R1.36 C[C@@H](N)[C@@H](O)C1=CC=CC=C1 DB00397 [0,1,0,0,0,0|0,0,0]=1 10 B11R1.36 C[C@H](N)C(=O)C1=CC=CC=C1 DB01560 [0,1,0,0,0,0|0,0,1]=2 11 B11R1.36 C[C@H](N)[C@@H](O)C1=CC=CC=C1 DB01486 [0,1,0,0,0,0|0,0,0]=1 12 B11R1.36 O=C(O)[C@@H](O)C1=CC=CC=C1 DB03357 [0,1,0,0,0,0|2,0,1]=4 13 B11R1.36 O=C(O)[C@H](O)C1=CC=CC=C1 DB02280 [0,1,0,0,0,0|2,0,1]=4 14 B11R1.40 CC(CC1=CC=CC=C1)NN DB09250 [0,1,0,0,0,0|0,0,0]=1 15 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 DB02972 [0,1,0,0,0,0|0,0,0]=1 16 B11R1.40 CN[C@@H](C)CC1=CC=CC=C1 DB01577 [0,1,0,0,0,0|0,0,0]=1 17 B11R1.40 CN[C@H](C)CC1=CC=CC=C1 DB09571 [0,1,0,0,0,0|0,0,0]=1 18 B11R1.40 NOC(=O)NC1=CC=CC=C1 DB04157 [0,1,0,0,0,0|2,0,1]=4 19 B11R1.40 N[C@H](CO)CC1=CC=CC=C1 DB04484 [0,1,0,0,0,0|0,0,0]=1 20 B11R1.40 OC[C@@H](O)CC1=CC=CC=C1 DB02803 [0,1,0,0,0,0|1,0,0]=2 21 B11R1.509 CC(C)(N)CC1=CC=CC=C1 DB00191 [0,1,0,0,0,0|0,0,0]=1 22 B11R1.509 O=S(=O)(O)CC1=CC=CC=C1 DB03297 [0,1,0,0,0,0|3,0,0]=4 23 B11R2.4 NC1CC1C2=CC=CC=C2 DB00752 [0,0,0,1,0,0|0,0,0]=1 24 B11R2.4 [NH3+][C@@H]1C[C@H]1C2=CC=CC=C2 DB02665 [0,0,0,1,0,0|0,0,1]=2 25 B11R2.10 NC1N=C2C=CC=CC2=N1 DB01665 [0,0,0,1,0,0|2,0,0]=3 26 B9R1.6 CC(=O)C1=CC=CC=C1 DB04619 [0,0,0,0,1,0|1,0,1]=3 27 B9R1.6 C[C@@H](O)C1=CC=CC=C1 DB04784 [0,0,0,0,1,0|1,0,0]=2 28 B9R1.6 NC(=O)C1=CC=CN=C1 DB02701 [0,0,0,0,1,0|2,0,1]=4 29 B9R1.6 NC(=[NH2+])C1=CC=CC=C1 DB03127 [0,0,0,0,1,0|1,0,1]=3 30 B9R1.6 O=C(O)C1=CC=CC=C1 DB03793 [0,0,0,0,1,0|2,0,1]=4 31 B9R1.6 O=[S@](O)C1=CC=CC=C1 DB03848 [0,0,0,0,1,0|3,0,0]=4 32 B9R1.6 OB(O)C1=CC=CC=C1 DB01795 [0,0,0,0,1,0|3,0,0]=4 33 B11R1.91 O=C(O)CCC1=CC=CC=C1 DB02024 [0,0,0,0,0,1|2,0,1]=4 34 B11R1.91 OB(O)CCC1=CC=CC=C1 DB01963 [0,0,0,0,0,1|3,0,0]=4 35 B8R1.2 NCC1=CC=CC=C1 DB02464 [2,0,0,0,0,0|0,0,0]=2 36 B8R1.2 OCC1=CC=CC=C1 DB06770 [2,0,0,0,0,0|1,0,0]=3 37 B8R1.2 OCC1=CC=CN=C1 DB04145 [2,0,0,0,0,0|2,0,0]=4 38 B8R1.2 SCC1=CC=CN=C1 DB04490 [2,0,0,0,0,0|2,0,0]=4 39 B10R1.1 NCCC1=CC=C(O)C=C1 DB08841 [1,1,0,0,0,0|0,0,0]=2 40 B10R1.1 OCCC1=CC=C(F)C=C1 DB03669 [1,1,0,0,0,0|1,0,0]=3 41 B10R1.4 C=CCC1=CC=CC=C1O DB02534 [1,1,0,0,0,0|0,0,2]=4 42 B10R1.4 CCCC1=CC=CC=C1N DB02970 [1,1,0,0,0,0|0,0,0]=2 43 B10R1.15 CC(NN)C1=CC=CC=C1 DB09248 [1,1,0,0,0,0|1,0,0]=3 44 B10R1.15 N#C[C@@H](O)C1=CC=CC=C1 DB04737 [1,1,0,0,0,0|0,0,2]=4 45 B10R1.17 C=CCNC1=CC=CC=C1 DB02870 [1,1,0,0,0,0|0,0,2]=4 46 B10R1.17 CNCCC1=CC=CC=N1 DB06698 [1,1,0,0,0,0|1,0,0]=3 47 B10R1.17 NCCCC1=CC=CC=C1 DB04410 [1,1,0,0,0,0|0,0,0]=2 48 B10R1.17 NNCCC1=CC=CC=C1 DB00780 [1,1,0,0,0,0|0,0,0]=2 49 B10R1.17 O=CNCC1=CC=CC=C1 DB02481 [1,1,0,0,0,0|1,0,1]=4 50 B10R1.17 O=COCC1=CC=CC=C1 DB04569 [1,1,0,0,0,0|1,0,1]=4 51 B10R1.17 OCCOC1=CC=CC=C1 DB11304 [1,1,0,0,0,0|1,0,0]=3 52 B10R1.17 OC\C=C\C1=CC=CC=C1 DB14186 [1,1,0,0,0,0|0,0,2]=4 53 B10R1.13 CC(C)C1=CC=C(N)C=C1 DB02114 [0,1,0,0,1,0|1,0,0]=3 54 B10R1.61 NC(=O)C1=CC=CC=C1O DB08797 [0,1,0,0,1,0|1,0,1]=4 55 B12R1.27 NNC(C)COC1=CC=CC=C1 DB09251 [0,1,0,0,0,1|0,0,0]=2 56 B12R1.43 [C@@H](C)(O)[C@@H](N)CC1=CC=CC=C1 DB08428 [0,1,0,0,0,1|1,0,0]=3 57 B12R1.43 [C@H](N)(CC1=CC=CC=C1)C(N)=O DB04029 [0,1,0,0,0,1|1,0,1]=4 58 B12R1.43 [C@H](N)(CC1=CC=CC=C1)C(O)O DB07910 [0,1,0,0,0,1|2,0,0]=4 59 B12R1.226 N=C(N)NCC1=CC([123I])=CC=C1 DB09546 [0,1,0,0,0,1|1,0,1]=4 60 B12R1.226 NC(N)=NCC1=CC(I)=CC=C1 DB06704 [0,1,0,0,0,1|1,0,1]=4 61 B12R1.4 COC1=CC=C(CC(C)N)C=C1 DB01472 [0,2,0,0,0,0|0,0,0]=2 62 B12R1.4 COC1=CC=C(CC(N)=O)C=C1 DB08767 [0,2,0,0,0,0|1,0,1]=4 63 B12R1.49 [C@@H](N)(C=O)CC1=CC=C(O)C=C1 DB03978 [0,2,0,0,0,0|0,0,1]=3 64 B12R1.106 CC(C)(N)CC1=CC=C(Cl)C=C1 DB01556 [0,2,0,0,0,0|0,0,0]=2 65 B12R1.34 CN[C@@H](C)[C@@H](O)C1=CC=CC=C1 DB00852 [0,2,0,0,0,0|0,0,0]=2 66 B12R1.34 CN[C@@H](C)[C@H](O)C1=CC=CC=C1 DB01364 [0,2,0,0,0,0|0,0,0]=2 67 B12R1.34 [C@H](C)(C1=CC=CC=C1)N(C)C=O DB04379 [0,2,0,0,0,0|2,0,0]=4 68 B12R1.225 C[C@H](N)[C@H](O)C1=CC(O)=CC=C1 DB00610 [0,2,0,0,0,0|0,0,0]=2 69 B12R1.225 [C@H](C)(C1=CC(O)=CC=C1)N(C)C DB04556 [0,2,0,0,0,0|2,0,0]=4 70 B12R1.32 C#CCN(C)CC1=CC=CC=C1 DB01626 [0,2,0,0,0,0|2,0,0]=4 71 B12R1.32 CCS\C(N)=N\C1=CC=CC=C1 DB03707 [0,2,0,0,0,0|1,0,1]=4 72 B12R1.194 CNC(C)(C)CC1=CC=CC=C1 DB01365 [0,2,0,0,0,0|0,0,0]=2 73 B12R1.151 CC(C)(N)CC1=CC=CC=C1Cl DB01527 [0,2,0,0,0,0|0,0,0]=2 74 B10R2.6 C1=CC=C([C@@H]2CO2)C=C1 DB04499 [1,0,0,1,0,0|1,0,0]=3 75 B10R2.7 C1=CC2=C(C=C1)NC=C2 DB04532 [1,0,0,1,0,0|0,0,2]=4 76 B10R2.7 C1=CC=C2NC=NC2=C1 DB02962 [1,0,0,1,0,0|1,0,1]=4 77 B8R1.8 NCCC1=CC=NN1 DB00272 [1,0,0,0,1,0|2,0,0]=4 78 B8R1.8 NCCC1=CNC=N1 DB05381 [1,0,0,0,1,0|2,0,0]=4