0 B11R1.3 CNC1=CN=C([N+](=O)[O-])C=C1 D86002 [0,0,0,0,0,0|4,0,0]=4 1 B11R1.3 CNC1=NC=C(C(=N)N)C=C1 AT24739 [0,0,0,0,0,0|4,0,0]=4 2 B11R1.3 COC1=CN=C([C@H](C)N)C=C1 N14204 [0,0,0,0,0,0|2,0,1]=3 3 B11R1.3 COC1=CN=C([C@H](C)O)N=C1 AT23879 [0,0,0,0,0,0|2,0,2]=4 4 B11R1.3 C[C@H](O)C1=CC=C(C=O)C=C1 D74867 [0,0,0,0,0,0|2,0,2]=4 5 B11R1.3 NCC1=NC=C(C(N)=O)C=C1 O11498 [0,0,0,0,0,0|4,0,0]=4 6 B11R1.3 O=C(O)C1=CC=C(CF)C=C1 E72963 [0,0,0,0,0,0|3,0,0]=3 7 B10R1.3 CCC1=NC=C(C=O)C=C1 53643 [1,0,0,0,0,0|2,0,0]=3 8 B10R1.3 CNC1=CC=C(NC)C=C1 AT11002 [1,0,0,0,0,0|2,0,0]=3 9 B10R1.3 [C-]#[N+]C1=CN=C(OC)C=C1 AC9404 [1,0,0,0,0,0|2,0,1]=4 10 B10R1.13 CC(=O)C1=CN=C(N)N=C1 O10258 [1,0,0,0,0,0|3,0,0]=4 11 B10R1.13 CC(=O)C1=NC=C(O)C=N1 AT23878 [1,0,0,0,0,0|2,0,0]=3 12 B10R1.13 CC1=CN=C([C@H](C)N)C=C1 C91123 [1,0,0,0,0,0|2,0,1]=4 13 B10R1.13 CC1=CN=C([C@H](C)N)C=C1 C92102 [1,0,0,0,0,0|2,0,1]=4 14 B10R1.13 CC1=NC=C([C@H](C)N)C=C1 D96383 [1,0,0,0,0,0|2,0,1]=4 15 B10R1.13 C[S@](=O)C1=CC=C(Br)C=C1 F50249 [1,0,0,0,0,0|2,0,0]=3 16 B10R1.13 C[S@](=O)C1=CC=C(Br)C=C1 F50317 [1,0,0,0,0,0|2,0,0]=3 17 B10R1.13 C[S@](=O)C1=CN=C(Br)C=C1 22983 [1,0,0,0,0,0|3,0,0]=4 18 B10R1.13 O=C(F)C1=CC=C(F)C=C1 AT22483 [1,0,0,0,0,0|2,0,0]=3 19 B10R1.13 O=C(O)C1=NC=C(O)C=N1 H11150 [1,0,0,0,0,0|3,0,0]=4 20 B10R1.13 OC1=CC=C(C(F)F)C=C1 78024 [1,0,0,0,0,0|2,0,1]=4 21 B12R1.5 C#CC1=CC=C(C(=O)NC)C=C1 D75637 [0,1,0,0,0,0|1,0,1]=3 22 B12R1.6 COC1=CN=C(S(=O)(=O)Cl)C=C1 AT11574 [0,1,0,0,0,0|3,0,0]=4 23 B12R1.6 COC1=CN=C(S(=O)(=O)F)C=C1 AT26554 [0,1,0,0,0,0|3,0,0]=4 24 B12R1.6 [2H]C([2H])(O)C1=CC=C(OC)C=C1 D98788 [0,1,0,0,0,0|1,0,2]=4 25 B12R1.48 COC1=C(Br)C=C(B(O)O)C=C1 D71888 [0,1,0,0,0,0|2,0,1]=4 26 B12R1.113 CC#CC1=CC=C(C(=O)O)C=C1 C74152 [0,1,0,0,0,0|2,0,0]=3 27 B12R1.113 CCOC1=NC=C(C(=N)N)C=C1 AT24741 [0,1,0,0,0,0|3,0,0]=4 28 B12R1.256 CC(=O)C1=CN=C(C(F)F)C=C1 E73013 [0,1,0,0,0,0|3,0,0]=4 29 B12R1.256 C[C@H](N)C1=CC=C(N(C)C)C=C1 Y11595 [0,1,0,0,0,0|2,0,1]=4 30 B12R1.452 COC1=CC(Br)=C([C@H](C)N)C=C1 C92025 [0,1,0,0,0,0|1,0,1]=3 31 B12R1.452 COC1=CC(Br)=C([C@H](C)N)C=C1 C92056 [0,1,0,0,0,0|1,0,1]=3 32 B12R1.452 COC1=CC(Cl)=C(C(=N)N)C=N1 F51101 [0,1,0,0,0,0|3,0,0]=4 33 B12R1.452 COC1=CC(Cl)=C([C@H](C)N)C=C1 E72732 [0,1,0,0,0,0|1,0,1]=3 34 B12R1.452 COC1=CN=C(C(N)=O)C(N)=N1 AT14369 [0,1,0,0,0,0|3,0,0]=4 35 B12R1.452 O=CC1=CC(O)=C(C(=O)O)C=C1 O11231 [0,1,0,0,0,0|3,0,0]=4 36 B12R2.9 CNC1=CC=C(C2CC2)C=C1 AC8470 [0,0,0,1,0,0|2,0,1]=4 37 B10R1.31 CCC1=CC=C(C(=O)O)N1 D74884 [0,0,0,0,1,0|3,0,0]=4 38 B10R1.31 COC1=CC(C(=O)O)=NN1 D77183 [0,0,0,0,1,0|3,0,0]=4 39 B10R1.31 COC1=NSC(C(=O)O)=C1 AT11833 [0,0,0,0,1,0|3,0,0]=4 40 B10R1.31 COC1=NSC(C(C)=O)=C1 AT11832 [0,0,0,0,1,0|2,0,0]=3 41 B12R1.4 C#CC1=CC=C(NC(C)=O)C=C1 D75638 [0,0,0,0,0,1|1,0,1]=3 42 B12R1.4 CC(=O)NC1=CC=C(O[13CH3])C=C1 41458 [0,0,0,0,0,1|0,0,0]=1 43 B12R1.4 COC1=CN=C(CC(=O)[O-])C=N1 AT23465 [0,0,0,0,0,1|3,0,0]=4 44 B9R1.1 CCC1=NC=C(O)C=C1 D76529 [2,0,0,0,0,0|1,0,1]=4 45 B9R1.1 COC1=NC=C(C)N=C1 AT23462 [2,0,0,0,0,0|2,0,0]=4 46 B9R1.1 O=CC1=NC=C(O)C=N1 H11149 [2,0,0,0,0,0|2,0,0]=4 47 B9R1.6 C=C(F)C1=CC=CC=C1 CS3204 [2,0,0,0,0,0|1,0,1]=4 48 B9R1.6 C[P@H](=O)C1=CC=CC=C1 O11981 [2,0,0,0,0,0|1,0,0]=3 49 B11R0.120 COC(=O)\C=C\C(=O)C(=O)OC D75969 [0,1,1,0,0,0|2,0,0]=4 50 B11R1.83 C#CCC1=CC=C(OC)C=C1 D75643 [1,1,0,0,0,0|0,0,2]=4 51 B11R1.83 CCOC1=CN=C(C=O)N=C1 AT18296 [1,1,0,0,0,0|2,0,0]=4 52 B11R1.83 CNCC1=CC=C(SC)C=C1 D76957 [1,1,0,0,0,0|0,1,1]=4 53 B11R1.83 COC1=NC=C(CCCl)C=C1 AC9638 [1,1,0,0,0,0|1,0,1]=4 54 B11R1.83 N#CC1=CC=C(CC=O)C=C1 O11066 [1,1,0,0,0,0|2,0,0]=4 55 B11R1.83 O=CC1=CC=C(CCBr)C=C1 AC8890 [1,1,0,0,0,0|1,0,0]=3 56 B11R1.279 COC1=CC(Cl)=C(CN)C=C1 43820 [1,1,0,0,0,0|1,0,1]=4 57 B11R1.279 COC1=CC(F)=C(C=O)C=N1 97686 [1,1,0,0,0,0|1,0,0]=3 58 B11R1.19 CC(C)(F)C1=CC=C(O)C=C1 AC6205 [1,1,0,0,0,0|1,0,1]=4 59 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 AT11670 [1,1,0,0,0,0|2,0,0]=4 60 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 W15910 [1,1,0,0,0,0|2,0,0]=4 61 B11R1.19 CP(C)(=O)C1=CC=C(Br)C=C1 D73584 [1,1,0,0,0,0|2,0,0]=4 62 B11R1.19 C[S@](=N)(=O)C1=CC=C(N)C=C1 AT25737 [1,1,0,0,0,0|2,0,0]=4 63 B11R1.19 [2H]C1=CC=C(S(C)(=O)=O)C=C1 AC5556 [1,1,0,0,0,0|2,0,0]=4 64 B11R1.21 CC1=C(S)C=C(C(=O)O)C=C1 D74668 [1,1,0,0,0,0|1,0,0]=3 65 B11R1.21 [BH3-]C1=C(C)C=CC(C(N)=O)=C1 AC8800 [1,1,0,0,0,0|1,0,0]=3 66 B11R1.22 CNC(=S)C1=CC=C(Br)C=C1 AC9075 [1,1,0,0,0,0|1,1,0]=4 67 B11R1.22 O=C(CO)C1=CN=C(Cl)C=C1 C91057 [1,1,0,0,0,0|2,0,0]=4 68 B11R1.166 CC(=O)C1=C(F)C=C(N)C=C1 AT16600 [1,1,0,0,0,0|1,0,0]=3 69 B11R1.166 CC(=O)C1=C(O)N=C(Cl)C=C1 AT20297 [1,1,0,0,0,0|2,0,0]=4 70 B11R1.166 CC(=O)C1=CN=C(Cl)C=C1N AC9826 [1,1,0,0,0,0|2,0,0]=4 71 B11R1.166 CC(=O)C1=NC=C(Br)C=C1O AT21120 [1,1,0,0,0,0|2,0,0]=4 72 B11R1.166 CC1=CC(Br)=C([C@H](C)N)C=C1 C92023 [1,1,0,0,0,0|1,0,1]=4 73 B11R1.166 CC1=CC(Br)=C([C@H](C)N)C=C1 C92046 [1,1,0,0,0,0|1,0,1]=4 74 B11R1.166 CC1=CC(Cl)=C([C@H](C)Br)C=C1 AT15344 [1,1,0,0,0,0|1,0,1]=4 75 B11R1.166 CC1=CC(Cl)=C([C@H](C)N)C=C1 D96376 [1,1,0,0,0,0|1,0,1]=4 76 B11R1.166 NC1=CC(S)=C(C(=O)O)C=C1 AT21193 [1,1,0,0,0,0|2,0,0]=4 77 B11R1.44 CCC1=CC=C(C(=O)OC)N1 D75267 [0,1,0,0,1,0|2,0,0]=4 78 B13R1.5 COC(=O)CC1=NC=C(OC)N=C1 AT23464 [0,1,0,0,0,1|2,0,0]=4 79 B13R1.35 CSC1=C(Cl)C=C(CC(=O)O)C=C1 82964 [0,1,0,0,0,1|1,1,0]=4 80 B13R1.36 COC1=CC=C([C@@H](N)[C@H](C)O)C=C1 N15672 [0,1,0,0,0,1|0,0,2]=4 81 B13R1.142 C#CCC1=CC=C(NC(C)=O)C=C1 D75646 [0,1,0,0,0,1|1,0,1]=4 82 B13R1.142 CCNC1=CC=C(NC(C)=O)C=C1 D75876 [0,1,0,0,0,1|1,0,0]=3 83 B13R1.142 C[13CH2]OC1=CC=C(NC(C)=O)C=C1 41456 [0,1,0,0,0,1|0,0,0]=2 84 B13R1.653 COC1=CC(I)=C(CC(=O)O)C=C1 AT25195 [0,1,0,0,0,1|1,0,0]=3 85 B13R1.653 COC1=CC=C(CC(=O)O)C(Cl)=N1 AT21642 [0,1,0,0,0,1|2,0,0]=4 86 B13R1.95 C=CC1=CC(Cl)=C(C(=O)OC)C=C1 D75600 [0,2,0,0,0,0|1,0,1]=4 87 B13R1.95 COC(=O)C1=C(C)C=C(CO)C=C1 79095 [0,2,0,0,0,0|2,0,0]=4 88 B13R1.95 COC(=O)C1=NC=C(OC)N=C1Cl AT14362 [0,2,0,0,0,0|2,0,0]=4 89 B13R1.139 CCOC1=NC=C(C(=O)OC)C=C1 21172 [0,2,0,0,0,0|1,0,0]=3 90 B13R1.139 COC(=O)C1=CC=C(CCI)C=C1 D74745 [0,2,0,0,0,0|1,0,0]=3 91 B13R1.139 [C-]#[N+]CC1=CC=C(C(=O)OC)C=C1 AC9492 [0,2,0,0,0,0|1,0,1]=4 92 B13R1.3088 C#CC1=C(Br)C=C(C(=O)OC)C=C1 AT26860 [0,2,0,0,0,0|1,0,1]=4 93 B13R1.338 CN(C)C1=CC=C([S@@](C)(=N)=O)C=C1 AT25747 [0,2,0,0,0,0|2,0,0]=4 94 B13R1.338 CP(C)(=O)C1=CC=C(C(=O)O)C=C1 AT24970 [0,2,0,0,0,0|2,0,0]=4 95 B13R1.120 CC(=O)C1=CC(F)=C(C(=O)O)C=C1 F52498 [0,2,0,0,0,0|2,0,0]=4 96 B13R1.120 CC(C)C1=CC(N)=C(C(=O)O)C=C1 AC6797 [0,2,0,0,0,0|2,0,0]=4 97 B13R1.120 C[C@H](N)C1=CC(F)=C(C(=O)O)C=C1 AT24144 [0,2,0,0,0,0|2,0,0]=4 98 B13R1.120 C[C@H](N)C1=CC(F)=C(C(=O)O)C=C1 F16964 [0,2,0,0,0,0|2,0,0]=4 99 B13R1.652 COC1=C(Br)C=C(C(=O)O)C(Cl)=N1 AT20347 [0,2,0,0,0,0|2,0,0]=4 100 B13R1.652 COC1=C(Br)C=C(C(=O)O)C(N)=N1 E70163 [0,2,0,0,0,0|2,0,0]=4 101 B13R1.652 COC1=C(Cl)C=C(C(=O)O)C(N)=N1 AT24698 [0,2,0,0,0,0|2,0,0]=4 102 B13R1.652 COC1=CC(Br)=C([N+](=O)[O-])C=C1F AT24120 [0,2,0,0,0,0|2,0,0]=4 103 B13R1.3091 C=CC1=C(CO)C=CC(C(C)=O)=C1 AC4185 [0,2,0,0,0,0|2,0,0]=4 104 B13R1.3091 CSC1=C(C#N)C=C(C(=O)O)C=C1 AT14389 [0,2,0,0,0,0|1,1,0]=4 105 B13R1.428 COC1=CC(F)=C(C(=O)O)C(C)=C1 AT25792 [0,2,0,0,0,0|1,0,0]=3 106 B13R1.428 COC1=CC(I)=C(C(=O)O)C(I)=C1 AT18568 [0,2,0,0,0,0|1,0,0]=3 107 B13R2.2121 CNC1=CC2=C(C=C1)N=C(C)O2 AT25261 [0,0,0,1,0,1|1,0,1]=4 108 B13R2.2121 COC1=CC2=C(C=C1)CC(=O)C2 I11320 [0,0,0,1,0,1|0,0,0]=2 109 B13R2.2121 COC1=CC2=C(C=C1)OC(=O)N2 AC6094 [0,0,0,1,0,1|1,0,0]=3 110 B13R2.2121 COC1=CC2=C(C=C1)OC(N)=N2 AC6530 [0,0,0,1,0,1|2,0,0]=4 111 B13R2.2121 COC1=CC2=C(C=N1)CC(=O)N2 D72983 [0,0,0,1,0,1|2,0,0]=4 112 B13R2.2121 COC1=CC2=C(C=N1)NC(=O)C2 D72973 [0,0,0,1,0,1|1,0,0]=3 113 B13R2.2121 COC1=NC2=C(C=C1)NC(=O)C2 C73388 [0,0,0,1,0,1|1,0,0]=3 114 B13R2.2121 O=CC1=CC2=C(C=C1)NC(=O)C2 AT23768 [0,0,0,1,0,1|2,0,0]=4 115 B13R2.185 COC1=CC=C(C2CNC2)C=C1 F53441 [0,1,0,1,0,0|1,0,1]=4 116 B13R2.2130 COC1=CC2=C(C=C1)C(Br)=NN2 20298 [0,1,0,1,0,0|2,0,0]=4 117 B13R2.2130 NCC1=CC2=C(C=C1)C(=O)NC2 P13621 [0,1,0,1,0,0|2,0,0]=4 118 B13R2.430 CC(=O)C1=CC2=C(C=C1)CCN2 F17560 [0,1,0,1,0,0|1,0,0]=3 119 B13R2.430 CC(=O)C1=NC2=C(C=C1)CCO2 AT22074 [0,1,0,1,0,0|2,0,0]=4 120 B13R2.430 O=C(O)C1=CC2=C(C=C1)ON=C2 P20499 [0,1,0,1,0,0|1,0,1]=4 121 B9R1.35 CC(=O)C1=CC(Br)=CO1 AT15600 [1,0,0,0,1,0|2,0,0]=4 122 B9R1.35 CC(=O)C1=CNC(Br)=C1 AC9410 [1,0,0,0,1,0|2,0,0]=4 123 B9R1.35 CC1=CC(C(=O)O)=CO1 AT17486 [1,0,0,0,1,0|2,0,0]=4 124 B9R1.35 CC1=COC(C(=O)O)=C1 P12603 [1,0,0,0,1,0|2,0,0]=4 125 B11R1.266 CCC1=CC(C(=O)O)=CN=C1 D86036 [0,0,0,0,1,1|2,0,0]=4 126 B11R1.266 COC1=CC([C@H](C)N)=NC=C1 90527 [0,0,0,0,1,1|1,0,1]=4 127 B11R1.266 COC1=CN=CC([C@H](C)N)=C1 Y13929 [0,0,0,0,1,1|1,0,1]=4