0 B11R1.3 C#CC1=CN=C(C(=O)O)C=C1 55104 [0,0,0,0,0,0|3,0,1]=4 1 B11R1.3 CC(=O)C1=CC=C(CN)C=C1 C76094 [0,0,0,0,0,0|2,0,0]=2 2 B11R1.3 CCC1=CN=C(C(=O)O)C=N1 D79974 [0,0,0,0,0,0|4,0,0]=4 3 B11R1.3 CN(C)C1=CC=C(NN)C=C1 C74403 [0,0,0,0,0,0|4,0,0]=4 4 B11R1.3 COC1=NC=C([C@H](C)N)C=C1 90832 [0,0,0,0,0,0|2,0,1]=3 5 B11R1.3 C[C@H](N)C1=CC=C(C#N)C=C1 I11173 [0,0,0,0,0,0|3,0,1]=4 6 B10R1.3 COC1=CN=C(C=O)N=C1 P10965 [1,0,0,0,0,0|2,0,0]=3 7 B10R1.3 COC1=NN=C(C=O)C=C1 P20548 [1,0,0,0,0,0|2,0,0]=3 8 B10R1.13 CC(=O)C1=NN=C(O)C=C1 Y11094 [1,0,0,0,0,0|2,0,0]=3 9 B10R1.13 CC1=NC=C([C@H](C)N)C=C1 D96455 [1,0,0,0,0,0|2,0,1]=4 10 B10R1.13 NC(=O)C1=NC=C(O)N=C1 11939 [1,0,0,0,0,0|3,0,0]=4 11 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [1,0,0,0,0,0|3,0,0]=4 12 B12R1.5 CCC(=O)C1=CN=C(OC)C=C1 W11395 [0,1,0,0,0,0|1,0,0]=2 13 B12R1.5 CC[C@H](N)C1=CN=C(OC)C=C1 D96415 [0,1,0,0,0,0|2,0,1]=4 14 B12R1.5 CNC(=O)C1=CC=C(C=O)C=C1 D79835 [0,1,0,0,0,0|2,0,0]=3 15 B12R1.5 COC(=O)C1=NC=C(CBr)C=C1 C75626 [0,1,0,0,0,0|3,0,0]=4 16 B12R1.6 C[S@](=N)(=O)C1=CC=C(C#N)C=C1 W15398 [0,1,0,0,0,0|3,0,0]=4 17 B12R1.48 C#CC1=C(Cl)C=C(C(=O)O)C=C1 C73585 [0,1,0,0,0,0|2,0,1]=4 18 B12R1.48 COC1=C(Cl)C=C([C@H](C)N)C=C1 Y14818 [0,1,0,0,0,0|1,0,1]=3 19 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y13735 [0,1,0,0,0,0|1,0,1]=3 20 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y13736 [0,1,0,0,0,0|1,0,1]=3 21 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y14318 [0,1,0,0,0,0|1,0,1]=3 22 B12R1.113 CCCC1=NC=C(C(=O)O)C=C1 AC9553 [0,1,0,0,0,0|3,0,0]=4 23 B12R1.256 CC(=O)C1=CC=C([C@H](C)N)C=C1 20151 [0,1,0,0,0,0|1,0,0]=2 24 B12R1.256 CC(C)C1=CC=C([C@H](C)N)C=C1 D96379 [0,1,0,0,0,0|2,0,1]=4 25 B12R1.256 C[C@H](N)C1=CC=C(N(C)C)C=C1 Y13683 [0,1,0,0,0,0|2,0,1]=4 26 B12R1.452 C#CC1=CC(Cl)=C(C(=O)O)C=C1 C74066 [0,1,0,0,0,0|2,0,1]=4 27 B12R1.452 C#CC1=CC(F)=C(C(=O)O)C=C1 C76347 [0,1,0,0,0,0|2,0,1]=4 28 B12R1.452 CC1=C(C(=O)O)C=CC(C=O)=C1 79034 [0,1,0,0,0,0|3,0,0]=4 29 B12R1.452 COC1=CC(Cl)=C([C@H](C)N)C=C1 Y12288 [0,1,0,0,0,0|1,0,1]=3 30 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13671 [0,1,0,0,0,0|1,0,1]=3 31 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13674 [0,1,0,0,0,0|1,0,1]=3 32 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13965 [0,1,0,0,0,0|1,0,1]=3 33 B12R1.452 O=C(O)C1=C(F)C=C(CO)C=C1 Y13791 [0,1,0,0,0,0|3,0,0]=4 34 B10R1.31 CCC1=CNC(C(=O)O)=C1 E70419 [0,0,0,0,1,0|3,0,0]=4 35 B10R1.31 COC1=CNC(C(=O)O)=C1 AC8161 [0,0,0,0,1,0|2,0,0]=3 36 B12R1.4 COC1=CC=C(C[C@H](C)N)C=C1 F13086 [0,0,0,0,0,1|1,0,1]=3 37 B9R1.1 CC1=CN=C(C=O)N=C1 38637 [2,0,0,0,0,0|2,0,0]=4 38 B9R1.1 CC1=NN=C(C=O)C=C1 97332 [2,0,0,0,0,0|2,0,0]=4 39 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 AT22917 [1,1,0,0,0,0|2,0,0]=4 40 B11R1.21 CC(=O)C1=CC(Cl)=C(C)C=C1 F20825 [1,1,0,0,0,0|0,0,0]=2 41 B11R1.21 CC1=C(F)C=C(C(=O)O)N=C1 W19243 [1,1,0,0,0,0|2,0,0]=4 42 B11R1.21 C[C@H](N)C1=CC(F)=C(O)C=C1 Y13967 [1,1,0,0,0,0|1,0,1]=4 43 B11R1.21 O=C(O)C1=CC=C(O)C(=O)N1 O11445 [1,1,0,0,0,0|2,0,0]=4 44 B11R1.22 CN[C@@H](C)C1=CC=C(C)C=C1 Y13931 [1,1,0,0,0,0|1,0,1]=4 45 B11R1.166 CC(=O)C1=NC=C(Br)C=C1Cl D79869 [1,1,0,0,0,0|2,0,0]=4 46 B11R1.44 CCC1=CNC(C(=O)OC)=C1 C15752 [0,1,0,0,1,0|2,0,0]=4 47 B13R1.95 CC[C@H](N)C1=C(O)C=C(OC)C=C1 Y13687 [0,2,0,0,0,0|1,0,1]=4 48 B13R1.95 CC[C@H](N)C1=C(O)C=C(OC)C=C1 Y13688 [0,2,0,0,0,0|1,0,1]=4 49 B13R1.95 CC[C@H](N)C1=C(O)C=C(OC)C=C1 Y14528 [0,2,0,0,0,0|1,0,1]=4 50 B13R1.95 COC(=O)C1=C(N)N=C(OC)C=C1 F53788 [0,2,0,0,0,0|1,0,0]=3 51 B13R1.95 COC1=CC(Cl)=C([C@@H](N)CO)C=C1 Y12299 [0,2,0,0,0,0|1,0,1]=4 52 B13R1.95 COC1=CC(Cl)=C([C@@H](N)CO)C=C1 Y12300 [0,2,0,0,0,0|1,0,1]=4 53 B13R1.139 CCOC1=CC=C([C@H](C)NC)C=C1 Y13618 [0,2,0,0,0,0|1,0,1]=4 54 B13R1.139 CCOC1=CC=C([C@H](C)NC)C=C1 Y14156 [0,2,0,0,0,0|1,0,1]=4 55 B13R1.187 COC1=CC=C([C@@](C)(N)CO)C=C1 Y14029 [0,2,0,0,0,0|0,0,2]=4 56 B13R1.537 COC(=O)C1=CN=C([C@H](C)N)C=C1 Y14865 [0,2,0,0,0,0|2,0,0]=4 57 B13R1.537 N[C@@H](CO)C1=CC=C(C(=O)O)C=C1 Y13818 [0,2,0,0,0,0|2,0,0]=4 58 B13R1.537 N[C@@H](CO)C1=CC=C(C(=O)O)C=C1 Y13819 [0,2,0,0,0,0|2,0,0]=4 59 B13R1.3088 C#CC1=C(F)C=C(C(=O)OC)C=C1 C72769 [0,2,0,0,0,0|1,0,1]=4 60 B13R1.3088 CC[C@H](N)C1=CC(O)=C(OC)C=C1 Y13751 [0,2,0,0,0,0|1,0,1]=4 61 B13R1.3088 CC[C@H](N)C1=CC(O)=C(OC)C=C1 Y13801 [0,2,0,0,0,0|1,0,1]=4 62 B13R1.3088 CC[C@H](N)C1=CC(O)=C(OC)C=C1 Y14319 [0,2,0,0,0,0|1,0,1]=4 63 B13R1.3088 COC1=C(O)C=C([C@@H](N)CO)C=C1 Y13816 [0,2,0,0,0,0|1,0,1]=4 64 B13R1.3088 COC1=C(O)C=C([C@@H](N)CO)C=C1 Y13817 [0,2,0,0,0,0|1,0,1]=4 65 B13R1.3088 COC1=C(O)C=C([C@@H](N)CO)C=C1 Y14027 [0,2,0,0,0,0|1,0,1]=4 66 B13R1.338 C[C@H](N)C1=CC=C(S(C)(=O)=O)C=C1 67487 [0,2,0,0,0,0|2,0,0]=4 67 B13R1.338 C[C@H](N)C1=CC=C(S(C)(=O)=O)C=C1 Y14812 [0,2,0,0,0,0|2,0,0]=4 68 B13R1.120 CC(=O)C1=C(O)C=C(C(=O)O)C=C1 D72155 [0,2,0,0,0,0|2,0,0]=4 69 B13R1.120 CC(=O)C1=CC(N)=C([N+](=O)[O-])C=C1 D83872 [0,2,0,0,0,0|2,0,0]=4 70 B13R1.120 C[C@H](N)C1=CC(F)=C(C(=O)O)C=C1 Y10798 [0,2,0,0,0,0|2,0,0]=4 71 B13R1.652 COC1=C(F)C=C(C(=O)O)C(N)=C1 P13471 [0,2,0,0,0,0|1,0,0]=3 72 B13R1.652 COC1=CC(N)=C(C(=O)O)N=C1Cl D79344 [0,2,0,0,0,0|2,0,0]=4 73 B13R1.3091 COC1=C(SC)C=C(C(=O)O)C=C1 79347 [0,2,0,0,0,0|1,0,0]=3 74 B13R1.3096 COC1=CC=C([N+](=O)[O-])C(Br)=C1O C76751 [0,2,0,0,0,0|2,0,0]=4 75 B13R1.3096 CSC1=C(C)C(Cl)=C(C(C)=O)C=C1 W15594 [0,2,0,0,0,0|0,1,0]=3 76 B13R1.99 CCC1=CC(CC)=C(C(=O)O)C=C1 W11605 [0,2,0,0,0,0|2,0,0]=4 77 B13R1.99 COC1=CC(CO)=C(C(=O)O)C=C1 E70274 [0,2,0,0,0,0|1,0,0]=3 78 B13R1.99 COC1=CC(OC)=C([C@H](C)N)C=C1 Y13634 [0,2,0,0,0,0|1,0,1]=4 79 B11R1.159 CC(=O)C1=C(Br)C(C)=CC=C1 D82779 [0,0,1,1,0,0|2,0,0]=4 80 B13R2.2121 COC1=CC2=C(N=C1)NC(=O)C2 P19240 [0,0,0,1,0,1|1,0,0]=3 81 B13R2.2121 COC1=NC=C2NC(C)=CC2=C1 C71339 [0,0,0,1,0,1|2,0,0]=4 82 B13R2.185 COC1=CC=C(C2CNC2)C=C1 85604 [0,1,0,1,0,0|1,0,1]=4 83 B13R2.2130 COC1=CC2=C(C=C1)[C@@H](N)CC2 Y14788 [0,1,0,1,0,0|1,0,1]=4 84 B13R2.2130 COC1=CC2=C(C=C1)[C@@H](N)CC2 Y14789 [0,1,0,1,0,0|1,0,1]=4 85 B13R2.2130 N#CC1=CC2=C(C=C1)C(=O)NC2 83784 [0,1,0,1,0,0|2,0,0]=4 86 B13R2.2130 NCC1=CC2=C(C=C1)C(=O)NC2 C72657 [0,1,0,1,0,0|2,0,0]=4 87 B13R2.2130 O=C1NCC2=C1C=CC(CO)=C2 F17814 [0,1,0,1,0,0|2,0,0]=4 88 B13R2.430 C[C@H](N)C1=CC2=C(C=C1)OCO2 C10566 [0,1,0,1,0,0|1,0,1]=4 89 B13R2.430 C[C@H](N)C1=CC2=C(C=C1)OCO2 F53588 [0,1,0,1,0,0|1,0,1]=4 90 B11R1.266 COC1=CC(C(=O)O)=NN=C1 F30535 [0,0,0,0,1,1|2,0,0]=4 91 B11R1.266 COC1=NC=CC([C@H](C)N)=C1 32100 [0,0,0,0,1,1|1,0,1]=4