0 B10R1.18 CC(N)CC1=CC=CC=C1 DB00182 [0,0,0,0,0,0|2,0,1]=3 1 B10R1.18 C[C@H](N)CC1=CC=CC=C1 DB01576 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.18 NC(=S)NC1=CC=CC=C1 DB03694 [0,0,0,0,0,0|2,1,0]=3 3 B10R1.18 O=C(O)CC1=CC=CC=C1 DB09269 [0,0,0,0,0,0|2,0,0]=2 4 B9R1.8 NCCC1=CC=CC=C1 DB04325 [1,0,0,0,0,0|2,0,1]=4 5 B9R1.8 O=CCC1=CC=CC=C1 DB02178 [1,0,0,0,0,0|1,0,0]=2 6 B9R1.8 OCCC1=CC=CC=C1 DB02192 [1,0,0,0,0,0|1,0,2]=4 7 B11R1.20 CC(=O)NC1=CC=C(O)C=C1 DB00316 [0,1,0,0,0,0|1,0,0]=2 8 B11R1.20 CC(N)CC1=CC=C(O)C=C1 DB09352 [0,1,0,0,0,0|2,0,1]=4 9 B11R1.36 C[C@@H](N)[C@@H](O)C1=CC=CC=C1 DB00397 [0,1,0,0,0,0|2,0,1]=4 10 B11R1.36 C[C@H](N)C(=O)C1=CC=CC=C1 DB01560 [0,1,0,0,0,0|2,0,1]=4 11 B11R1.36 C[C@H](N)[C@@H](O)C1=CC=CC=C1 DB01486 [0,1,0,0,0,0|2,0,1]=4 12 B11R1.36 O=C(O)C(=O)C1=CC=CC=C1 DB02279 [0,1,0,0,0,0|2,0,0]=3 13 B11R1.36 O=C(O)[C@@H](O)C1=CC=CC=C1 DB03357 [0,1,0,0,0,0|2,0,0]=3 14 B11R1.36 O=C(O)[C@H](O)C1=CC=CC=C1 DB02280 [0,1,0,0,0,0|2,0,0]=3 15 B11R1.40 CC(CC1=CC=CC=C1)NN DB09250 [0,1,0,0,0,0|2,0,1]=4 16 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 DB02972 [0,1,0,0,0,0|2,0,1]=4 17 B11R1.40 CN[C@@H](C)CC1=CC=CC=C1 DB01577 [0,1,0,0,0,0|2,0,1]=4 18 B11R1.40 CN[C@H](C)CC1=CC=CC=C1 DB09571 [0,1,0,0,0,0|2,0,1]=4 19 B11R1.40 NOC(=O)NC1=CC=CC=C1 DB04157 [0,1,0,0,0,0|2,0,0]=3 20 B11R1.40 N[C@H](CO)CC1=CC=CC=C1 DB04484 [0,1,0,0,0,0|2,0,1]=4 21 B11R1.40 OC[C@@H](O)CC1=CC=CC=C1 DB02803 [0,1,0,0,0,0|1,0,2]=4 22 B11R1.509 CC(C)(N)CC1=CC=CC=C1 DB00191 [0,1,0,0,0,0|2,0,1]=4 23 B11R1.509 O=P(O)(O)OC1=CC=CC=C1 DB03298 [0,1,0,0,0,0|2,0,0]=3 24 B11R1.509 O=S(=O)(O)CC1=CC=CC=C1 DB03297 [0,1,0,0,0,0|3,0,0]=4 25 B11R2.4 NC1CC1C2=CC=CC=C2 DB00752 [0,0,0,1,0,0|2,0,1]=4 26 B11R2.4 [NH3+][C@@H]1C[C@H]1C2=CC=CC=C2 DB02665 [0,0,0,1,0,0|2,0,1]=4 27 B9R1.6 CC(=O)C1=CC=CC=C1 DB04619 [0,0,0,0,1,0|0,0,0]=1 28 B9R1.6 C[C@@H](O)C1=CC=CC=C1 DB04784 [0,0,0,0,1,0|0,0,2]=3 29 B9R1.6 NC(=O)C1=CC=CN=C1 DB02701 [0,0,0,0,1,0|2,0,0]=3 30 B9R1.6 NC(=O)C1=NC=CN=C1 DB00339 [0,0,0,0,1,0|3,0,0]=4 31 B9R1.6 NC(=[NH2+])C1=CC=CC=C1 DB03127 [0,0,0,0,1,0|2,0,0]=3 32 B9R1.6 O=C(O)C1=CC=CC=C1 DB03793 [0,0,0,0,1,0|1,0,0]=2 33 B9R1.6 O=C(O)C1=CN=CC=C1 DB00627 [0,0,0,0,1,0|2,0,0]=3 34 B9R1.6 O=C([O-])C1=CC=CC=N1 DB11175 [0,0,0,0,1,0|2,0,0]=3 35 B9R1.6 O=[S@](O)C1=CC=CC=C1 DB03848 [0,0,0,0,1,0|2,0,0]=3 36 B9R1.6 OB(O)C1=CC=CC=C1 DB01795 [0,0,0,0,1,0|2,0,1]=4 37 B11R1.91 O=C(O)CCC1=CC=CC=C1 DB02024 [0,0,0,0,0,1|2,0,0]=3 38 B8R1.2 NCC1=CC=CC=C1 DB02464 [2,0,0,0,0,0|1,0,1]=4 39 B8R1.2 OCC1=CC=CC=C1 DB06770 [2,0,0,0,0,0|0,0,2]=4 40 B10R1.4 C=CCC1=CC=CC=C1O DB02534 [1,1,0,0,0,0|1,0,1]=4 41 B10R1.4 CCCC1=CC=CC=C1N DB02970 [1,1,0,0,0,0|1,0,1]=4 42 B10R1.17 C=CCNC1=CC=CC=C1 DB02870 [1,1,0,0,0,0|1,0,1]=4 43 B10R1.17 NCCCC1=CC=CC=C1 DB04410 [1,1,0,0,0,0|1,0,1]=4 44 B10R1.17 O=CNCC1=CC=CC=C1 DB02481 [1,1,0,0,0,0|1,0,0]=3 45 B10R1.17 O=COCC1=CC=CC=C1 DB04569 [1,1,0,0,0,0|0,0,0]=2 46 B10R1.17 O=C\C=C\C1=CC=CC=C1 DB14184 [1,1,0,0,0,0|1,0,0]=3 47 B10R1.17 OCCOC1=CC=CC=C1 DB11304 [1,1,0,0,0,0|0,0,1]=3 48 B10R1.17 OC\C=C\C1=CC=CC=C1 DB14186 [1,1,0,0,0,0|1,0,0]=3 49 B10R1.13 CC(C)C1=CC=C(N)C=C1 DB02114 [0,1,0,0,1,0|1,0,1]=4 50 B10R1.13 NC1=CC=C(C(=O)O)C=C1 DB02362 [0,1,0,0,1,0|1,0,0]=3 51 B10R1.13 O=C(O)C1=CC=C(Cl)C=C1 DB03728 [0,1,0,0,1,0|1,0,0]=3 52 B10R1.13 O=C(O)C1=CC=C(O)C=C1 DB04242 [0,1,0,0,1,0|1,0,0]=3 53 B10R1.13 O=C(O)C1=CC=C([Hg])C=C1 DB03975 [0,1,0,0,1,0|1,0,0]=3 54 B10R1.13 O=[N+]([O-])C1=CC=C(O)C=C1 DB04417 [0,1,0,0,1,0|2,0,0]=4 55 B10R1.61 NC(=O)C1=CC=CC=C1O DB08797 [0,1,0,0,1,0|1,0,0]=3 56 B10R1.61 NC1=CC=CC=C1C(=O)O DB04166 [0,1,0,0,1,0|1,0,0]=3 57 B10R1.61 O=C(O)C1=C(S)C=CC=C1 DB14026 [0,1,0,0,1,0|1,0,0]=3 58 B10R1.61 O=C(O)C1=CC=CC=C1O DB00936 [0,1,0,0,1,0|1,0,0]=3 59 B10R1.61 O=C(O)C1=CC=CC=C1O DB11079 [0,1,0,0,1,0|1,0,0]=3 60 B10R1.61 O=C([O-])C1=CC=CC=C1O DB01397 [0,1,0,0,1,0|1,0,0]=3 61 B10R1.61 O=C([O-])C1=CC=CC=C1O DB01401 [0,1,0,0,1,0|1,0,0]=3 62 B10R1.61 O=C([O-])C1=CC=CC=C1O DB14006 [0,1,0,0,1,0|1,0,0]=3 63 B10R1.113 C[N+]1=CC=CC(C(N)=O)=C1 DB11710 [0,1,0,0,1,0|2,0,0]=4 64 B10R1.113 NC(=O)C1=CN=CC(Br)=C1 DB01854 [0,1,0,0,1,0|2,0,0]=4 65 B10R1.113 NC1=CC=CC(C(=O)O)=C1 DB02054 [0,1,0,0,1,0|1,0,0]=3 66 B12R1.21 CC1=CC=C(CCC(=O)O)C=C1 DB03400 [0,1,0,0,0,1|2,0,0]=4 67 B12R1.21 NC1=CC=C(CCC(=O)O)C=C1 DB03210 [0,1,0,0,0,1|2,0,0]=4 68 B12R1.21 O=C(O)CCC1=CC=C(O)C=C1 DB03897 [0,1,0,0,0,1|2,0,0]=4 69 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 DB04066 [0,1,0,0,0,1|2,0,0]=4 70 B12R1.27 NNC(C)COC1=CC=CC=C1 DB09251 [0,1,0,0,0,1|1,0,1]=4 71 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O DB00120 [0,1,0,0,0,1|2,0,0]=4 72 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O DB02556 [0,1,0,0,0,1|2,0,0]=4 73 B12R1.43 N\C(=C/C1=CC=CC=C1)C(=O)O DB04584 [0,1,0,0,0,1|2,0,0]=4 74 B12R1.43 O=C(O)C(=O)CC1=CC=CC=C1 DB03884 [0,1,0,0,0,1|2,0,0]=4 75 B12R1.43 [C@H](C)(CC1=CC=CC=C1)C(=O)O DB07673 [0,1,0,0,0,1|2,0,0]=4 76 B12R1.43 [C@H](N)(CC1=CC=CC=C1)C(N)=O DB04029 [0,1,0,0,0,1|2,0,0]=4 77 B12R1.43 [C@H](O)(CC1=CC=CC=C1)C(=O)O DB02494 [0,1,0,0,0,1|2,0,0]=4 78 B12R1.125 O=C(O)\C=C\C1=CC=CC=C1O DB01650 [0,1,0,0,0,1|2,0,0]=4 79 B12R1.4 COC1=CC=C(CC(N)=O)C=C1 DB08767 [0,2,0,0,0,0|2,0,0]=4 80 B12R1.19 O=C(O)CC1=CC(O)=C(O)C=C1 DB01702 [0,2,0,0,0,0|2,0,0]=4 81 B12R1.20 NC(C(=O)O)C1=CC=C(O)C=C1 DB02601 [0,2,0,0,0,0|2,0,0]=4 82 B12R1.20 N[C@H](C(=O)O)C1=CC=C(O)C=C1 DB04291 [0,2,0,0,0,0|2,0,0]=4 83 B12R1.20 [C@@H](O)(C(=O)O)C1=CC=C(O)C=C1 DB07896 [0,2,0,0,0,0|2,0,0]=4 84 B12R1.20 [C@H](N)(C(=O)O)C1=CC=C(O)C=C1 DB04308 [0,2,0,0,0,0|2,0,0]=4 85 B12R1.34 [C@H](C)(C1=CC=CC=C1)N(C)C=O DB04379 [0,2,0,0,0,0|2,0,0]=4 86 B12R1.253 C[C@@](O)(C(=O)O)C1=CC=CC=C1 DB07381 [0,2,0,0,0,0|2,0,0]=4 87 B12R1.32 CCS\C(N)=N\C1=CC=CC=C1 DB03707 [0,2,0,0,0,0|2,0,0]=4 88 B12R1.194 C=CS(=O)(=O)OC1=CC=CC=C1 DB08433 [0,2,0,0,0,0|1,0,1]=4 89 B12R1.127 O=C(O)CC1=C(O)C=CC(O)=C1 DB08327 [0,2,0,0,0,0|2,0,0]=4 90 B10R2.6 C1=CC=C([C@@H]2CO2)C=C1 DB04499 [1,0,0,1,0,0|2,0,0]=4 91 B10R2.7 C1=CC2=C(C=C1)NC=C2 DB04532 [1,0,0,1,0,0|1,0,1]=4 92 B10R2.7 C1=CC2=C(C=C1)OC=C2 DB04179 [1,0,0,1,0,0|0,0,1]=3 93 B10R2.7 C1=CC=C2NC=NC2=C1 DB02962 [1,0,0,1,0,0|2,0,0]=4 94 B12R2.24 O=C1C=CC2=CC=CC=C2N1 DB04745 [0,0,0,1,0,1|2,0,0]=4 95 B12R2.24 O=C1C=CC2=CC=CC=C2O1 DB04665 [0,0,0,1,0,1|2,0,0]=4 96 B12R2.606 O=C1NC2=C(C=CC(Cl)=C2)O1 DB00356 [0,1,0,1,0,0|1,0,0]=3 97 B12R2.18 O=C1NC2=CC=CC=C2C1=O DB02095 [0,1,0,1,0,0|1,0,1]=4 98 B8R1.7 O=C(O)C1=CC=CN1 DB02543 [0,0,0,0,2,0|2,0,0]=4 99 B12R1.252 O=C(O)CCCC1=CC=CC=C1 DB06819 [0,0,0,0,0,2|2,0,0]=4