0 B9R1.35 CC1=CC=C(C(=O)Cl)S1 AT16715 [0,0,0,0,0,0|3,0,0]=3 1 B9R1.35 CC1=NC([C@H](C)N)=CS1 N12487 [0,0,0,0,0,0|3,0,1]=4 2 B9R1.35 NC1=NC=C(C(=O)O)O1 AT18681 [0,0,0,0,0,0|3,0,0]=3 3 B9R1.35 NC1=NN=C(C(=O)O)S1 O11341 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.35 O=C(O)C1=CN=C(Cl)O1 F53663 [0,0,0,0,0,0|3,0,0]=3 5 B9R1.35 O=C(O)C1=CN=C(S)N1 Y10788 [0,0,0,0,0,0|3,0,0]=3 6 B9R1.35 O=C(O)C1=C[C@@H](Br)CC1 97959 [0,0,0,0,0,0|2,0,2]=4 7 B9R1.35 O=C1N=C(C(=O)O)NN1 AT21342 [0,0,0,0,0,0|4,0,0]=4 8 B9R1.35 O=C1N[C@H](C(=O)O)CS1 AT20226 [0,0,0,0,0,0|2,0,2]=4 9 B8R1.1 CC1=NC(CN)=CS1 AT14767 [1,0,0,0,0,0|2,0,1]=4 10 B8R1.1 CC1=NC(CN)=CS1 F16719 [1,0,0,0,0,0|2,0,1]=4 11 B8R1.1 CC1=NC=C(C=O)N1 W10346 [1,0,0,0,0,0|2,0,0]=3 12 B8R1.7 CC(=O)C1=CCC=C1 77833 [1,0,0,0,0,0|2,0,0]=3 13 B8R1.7 NC(=O)C1=CC=NN1 AT10771 [1,0,0,0,0,0|3,0,0]=4 14 B8R1.7 NC(=S)C1=CSC=C1 A10484 [1,0,0,0,0,0|1,1,0]=3 15 B8R1.7 O=C(Cl)C1=CSC=C1 AT17064 [1,0,0,0,0,0|1,0,0]=2 16 B8R1.7 O=C(O)C1=CC=NN1 W10252 [1,0,0,0,0,0|2,0,0]=3 17 B8R1.7 O=C(O)C1=CN=CN1 VT1381 [1,0,0,0,0,0|2,0,0]=3 18 B8R1.7 O=C(O)C1=NN=CC1 D87014 [1,0,0,0,0,0|2,0,1]=4 19 B8R1.7 O=C(O)[C@@H]1C=CCO1 60334 [1,0,0,0,0,0|2,0,1]=4 20 B8R1.7 O=C([O-])C1=CC=CS1 D80257 [1,0,0,0,0,0|2,0,1]=4 21 B10R1.14 COC(=O)C1=CC(C)=CS1 H10305 [0,1,0,0,0,0|2,0,0]=3 22 B10R1.14 COC(=O)C1=COC(N)=N1 P17175 [0,1,0,0,0,0|2,1,0]=4 23 B10R1.31 CC(=O)C1=CNC(C=O)=C1 D75710 [0,1,0,0,0,0|2,0,1]=4 24 B10R1.31 CCC1=CC=C(C(=O)O)S1 AT16403 [0,1,0,0,0,0|2,0,0]=3 25 B10R1.31 COC1=NOC(C(=O)O)=C1 71637 [0,1,0,0,0,0|2,0,0]=3 26 B10R1.58 CC1=CC(C(=O)Cl)=NN1C E70464 [0,1,0,0,0,0|3,0,0]=4 27 B10R1.59 CC1=CC(C(=O)O)=C(C)S1 AT16778 [0,1,0,0,0,0|0,0,0]=1 28 B10R1.59 CC1=NN(C)C(C(=O)Cl)=C1 E70463 [0,1,0,0,0,0|3,0,0]=4 29 B10R1.59 O=C(O)C1=C(Br)C=C(Br)S1 71272 [0,1,0,0,0,0|3,0,0]=4 30 B10R1.194 NC1=NNC(C(=O)O)=C1Cl I10030 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.9 C\C=C(C)\C=C\C(=O)O 71024 [0,0,1,0,0,0|1,0,1]=3 32 B8R0.28 CN(C)C\C=C\C(=O)O F10370 [0,0,1,0,0,0|2,0,1]=4 33 B10R1.13 CC1=CC=C([C@H](C)O)C=C1 D97156 [0,0,0,0,0,1|2,0,1]=4 34 B10R1.13 CC1=CC=C([S@](=O)O)C=C1 F21290 [0,0,0,0,0,1|2,0,0]=3 35 B10R1.13 CC1=CN=C(C(=N)N)C=N1 S11023 [0,0,0,0,0,1|3,0,0]=4 36 B10R1.13 CC1=CN=C(C(=O)O)C=C1 23539 [0,0,0,0,0,1|1,0,0]=2 37 B10R1.13 CC1=NC=C(B(O)O)C=C1 T72065 [0,0,0,0,0,1|2,0,1]=4 38 B10R1.13 O=C(Cl)C1=CC=C(Br)C=C1 34960 [0,0,0,0,0,1|3,0,0]=4 39 B10R1.13 O=C(Cl)C1=NC=C(F)C=C1 D87634 [0,0,0,0,0,1|3,0,0]=4 40 B10R1.13 O=C(O)C1=CN=C(S)C=C1 N12019 [0,0,0,0,0,1|2,0,0]=3 41 B10R1.13 O=C1C=CC(C(=O)O)=CN1 P10104 [0,0,0,0,0,1|2,0,0]=3 42 B10R1.13 O=C1C=NC(C(=O)[O-])=CN1 C12925 [0,0,0,0,0,1|2,0,1]=4 43 B10R1.13 O=C1CC=C(C(=O)O)N=N1 O11625 [0,0,0,0,0,1|3,0,0]=4 44 B10R1.13 O=[S@](O)C1=CC=C(Br)C=C1 D82516 [0,0,0,0,0,1|3,0,0]=4 45 B10R1.54 CC(=O)NC1=NOC(C)=C1 L10179 [0,0,0,0,0,1|2,1,0]=4 46 B10R1.54 CC1=CC=C(CC(=O)O)S1 94302 [0,0,0,0,0,1|2,0,0]=3 47 B10R1.113 CC1=CC(B(O)O)=CN=C1 AT14953 [0,0,0,0,0,1|2,0,1]=4 48 B10R1.113 CC1=CC=CC(C(=N)N)=C1 I11458 [0,0,0,0,0,1|3,0,0]=4 49 B10R1.113 CN1CCC=C(C(=O)O)C1 C15864 [0,0,0,0,0,1|2,0,1]=4 50 B10R1.113 NC1=CC(C(=O)O)=NC=C1 AC1887 [0,0,0,0,0,1|2,0,0]=3 51 B10R1.113 NC1=CC=CC(C(=O)[O-])=C1 D88239 [0,0,0,0,0,1|2,0,1]=4 52 B10R1.113 O=C(Cl)C1=CC=CC(I)=C1 D91195 [0,0,0,0,0,1|3,0,0]=4 53 B10R1.113 O=C([O-])C1=CC(O)=CC=C1 D90821 [0,0,0,0,0,1|2,0,1]=4 54 B10R1.113 O=C([O-])C1=CC=CC(F)=C1 CK1073 [0,0,0,0,0,1|2,0,1]=4 55 B7R0.4 C\C=C\C=C\C(C)=O D90780 [1,0,1,0,0,0|2,0,0]=4 56 B7R0.6 O=C(O)\C=C\C(=O)O D88326 [1,0,1,0,0,0|1,1,0]=4 57 B7R1.1 O=CC1=CC=NN1 O10411 [2,0,0,0,0,0|2,0,0]=4 58 B7R1.2 CC1=CC(=O)NO1 S10286 [2,0,0,0,0,0|1,1,0]=4 59 B7R1.2 CC1=CC(=O)OC1 C16080 [2,0,0,0,0,0|2,0,0]=4 60 B7R1.2 CC1=NOC(O)=C1 AC8816 [2,0,0,0,0,0|2,0,0]=4 61 B7R1.2 CN1C=C(O)C=N1 AT16001 [2,0,0,0,0,0|2,0,0]=4 62 B9R1.7 CC1=NC(CCO)=CS1 AC3211 [1,1,0,0,0,0|1,0,1]=4 63 B9R1.21 CCC1=CC=C(C=O)O1 F14735 [1,1,0,0,0,0|2,0,0]=4 64 B9R1.22 CC1=CC(C=O)=C(C)N1 AT16327 [1,1,0,0,0,0|1,0,0]=3 65 B9R1.22 CC1=CC(CO)=C(C)O1 H10999 [1,1,0,0,0,0|0,1,1]=4 66 B9R1.23 CC1=C(Br)SC(C=O)=C1 P10375 [1,1,0,0,0,0|2,0,0]=4 67 B9R1.23 CC1=C(C)SC(C=O)=C1 AT16723 [1,1,0,0,0,0|2,0,0]=4 68 B9R1.132 CC1=C(C)C(CO)=CS1 AT16770 [1,1,0,0,0,0|0,0,1]=3 69 B9R1.132 CC1=CC=C(C=O)N1C AT16213 [1,1,0,0,0,0|2,0,0]=4 70 B9R1.11 COC(=O)C1=CC=NO1 F53681 [1,1,0,0,0,0|2,0,0]=4 71 B9R1.11 COC(=O)C1=CN=CN1 P10322 [1,1,0,0,0,0|2,0,0]=4 72 B9R1.11 COC(=O)N1C=CC=C1 F14789 [1,1,0,0,0,0|2,0,0]=4 73 B9R1.19 O=S(=O)(Cl)C1=CSC=C1 23395 [1,1,0,0,0,0|1,0,1]=4 74 B9R1.41 CC(=O)C1=C(Br)SC=C1 D82739 [1,1,0,0,0,0|1,0,0]=3 75 B9R1.41 CC1=C(C(=O)O)N=CN1 S10285 [1,1,0,0,0,0|2,0,0]=4 76 B9R1.41 O=C(O)C1=C(Br)SN=C1 92993 [1,1,0,0,0,0|1,0,0]=3 77 B9R1.41 O=C(O)C1=C(I)C=CS1 N10453 [1,1,0,0,0,0|2,0,0]=4 78 B11R1.3 NC(=O)C1=CC=C(CCl)C=C1 D82190 [0,1,0,0,0,1|2,0,0]=4 79 B11R1.3 NCC1=CC=C(C(N)=O)C=C1 W15424 [0,1,0,0,0,1|2,0,0]=4 80 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 S11130 [0,1,0,0,0,1|2,0,0]=4 81 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 W15971 [0,1,0,0,0,1|2,0,0]=4 82 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 W15972 [0,1,0,0,0,1|2,0,0]=4 83 B11R1.21 CC(=O)C1=NC(C)=C(C)N=C1 D82539 [0,1,0,0,0,1|2,0,0]=4 84 B11R1.21 NC1=C(O)C=CC(C(=O)O)=C1 CK2206 [0,1,0,0,0,1|2,0,0]=4 85 B11R1.21 NC1=C(S)C=C(C(=O)O)C=C1 D75733 [0,1,0,0,0,1|2,0,0]=4 86 B11R1.21 O=C(O)C1=CC=C(Cl)C(=O)N1 O11408 [0,1,0,0,0,1|2,0,0]=4 87 B11R1.22 CC1=CC=C(\C(N)=N/O)C=C1 W10700 [0,1,0,0,0,1|2,0,0]=4 88 B11R1.22 COC(=O)C1=CC=[N+](C)C=C1 D86930 [0,1,0,0,0,1|2,0,0]=4 89 B11R1.22 COC(=O)C1=CNC(=N)N=C1 W16683 [0,1,0,0,0,1|2,0,0]=4 90 B11R1.22 COC(=O)C1=CNC(=O)C=C1 AB9697 [0,1,0,0,0,1|2,0,0]=4 91 B11R1.22 COC(=O)C1=CNC(=O)C=N1 W16685 [0,1,0,0,0,1|2,0,0]=4 92 B11R1.22 [CH2]C1=CC=C(C(=O)OC)C=C1 D77411 [0,1,0,0,0,1|1,0,1]=4 93 B11R1.166 CC1=CC(=O)C(C(=O)O)=CN1 O11609 [0,1,0,0,0,1|1,0,0]=3 94 B11R1.166 NC1=CC(N)=C(C(=O)O)C=C1 D90092 [0,1,0,0,0,1|2,0,0]=4 95 B11R1.39 COC(=O)CC1=CC(C)=NO1 D86279 [0,1,0,0,0,1|2,0,0]=4 96 B11R1.39 COC(=O)CC1=CSC(N)=N1 S11686 [0,1,0,0,0,1|2,0,0]=4 97 B11R1.23 COC(=O)C1=CC=CC(S)=C1 W12829 [0,1,0,0,0,1|2,0,0]=4 98 B11R1.23 COC(=O)C1=NC=CC(Br)=C1 79687 [0,1,0,0,0,1|2,0,0]=4 99 B11R1.23 COC(=O)C1=NC=CC(Cl)=C1 AB3942 [0,1,0,0,0,1|2,0,0]=4 100 B11R1.74 CC1=CC(C(=O)O)=CC(C)=N1 31489 [0,1,0,0,0,1|1,0,0]=3 101 B11R1.74 CC1=CC(C)=CC(C(=O)Cl)=C1 67712 [0,1,0,0,0,1|2,0,0]=4 102 B11R1.159 CC1=CC=CC(C(=O)Cl)=C1C 35098 [0,1,0,0,0,1|2,0,0]=4 103 B11R1.159 CC1=NC=CC(C(=O)O)=C1C D81061 [0,1,0,0,0,1|1,0,0]=3 104 B11R1.159 NC1=CC=CC(C(=O)O)=C1O O10933 [0,1,0,0,0,1|2,0,0]=4 105 B11R1.159 O=C(O)C1=CC=CC(O)=C1I E71912 [0,1,0,0,0,1|2,0,0]=4 106 B11R1.167 CC1=CC(C(=O)Cl)=C(F)C=C1 75546 [0,1,0,0,0,1|2,0,0]=4 107 B11R1.167 CC1=CNC(=O)C(C(=O)O)=C1 D82381 [0,1,0,0,0,1|1,0,0]=3 108 B11R1.266 CC(=O)C1=CC=CC(CCl)=C1 57594 [0,1,0,0,0,1|2,0,0]=4 109 B11R1.266 CNC1=CC(C(=O)O)=CN=C1 30494 [0,1,0,0,0,1|1,0,0]=3 110 B11R1.266 COC1=NC=CC(C(N)=O)=C1 D74458 [0,1,0,0,0,1|2,0,0]=4 111 B11R1.266 NCC1=CC=CC(C(=O)O)=C1 29692 [0,1,0,0,0,1|1,0,0]=3 112 B11R1.15 CCOC(=O)C1=CC=C(C)O1 F16826 [0,2,0,0,0,0|2,0,0]=4 113 B11R1.15 CCOC(=O)C1=CN(C)C=C1 AC6616 [0,2,0,0,0,0|2,0,0]=4 114 B11R1.15 CCOC(=O)C1=CSC(N)=N1 78387 [0,2,0,0,0,0|2,0,0]=4 115 B11R1.225 COC(=O)C1=C(C)C=C(C)N1 D75995 [0,2,0,0,0,0|2,0,0]=4 116 B11R1.225 COC(=O)C1=C(O)C=C(C)S1 26827 [0,2,0,0,0,0|2,0,0]=4 117 B11R1.124 CCCC1=NC(C(=O)O)=CS1 AT21449 [0,2,0,0,0,0|1,0,0]=3 118 B11R1.175 CC(=O)C1=CC(C(=O)O)=NO1 S11493 [0,2,0,0,0,0|1,1,0]=4 119 B11R1.175 CC(C)C1=CC(C(=O)O)=NN1 H11619 [0,2,0,0,0,0|2,0,0]=4 120 B11R1.175 CC(C)C1=CC(C(=O)O)=NO1 S10283 [0,2,0,0,0,0|1,1,0]=4 121 B11R1.646 CC1=CC(S(=O)(=O)Cl)=C(C)S1 AT16950 [0,2,0,0,0,0|1,0,1]=4 122 B11R1.672 CC(=O)C1=C(C)N(C)C(C)=C1 O10243 [0,2,0,0,0,0|2,0,0]=4 123 B11R1.673 CC1=C(C)C(C(=O)O)=C(N)S1 W17731 [0,2,0,0,0,0|0,0,0]=2 124 B11R1.64 COC1=C(Br)SC=C1C(=O)O 24938 [0,2,0,0,0,0|1,0,0]=3 125 B9R1.13 O=C(O)CN1C=CC=C1 AT16135 [1,0,0,0,0,1|2,0,0]=4 126 B11R1.20 CC1=CC=C(CC(=O)Cl)C=C1 AC5981 [0,0,0,0,0,2|2,0,0]=4 127 B11R1.20 O=C(O)CC1=NC=C(Br)C=C1 O10485 [0,0,0,0,0,2|2,0,0]=4 128 B11R1.75 CN1C=C(\C=C\C(=O)O)C=N1 AT12855 [0,0,0,0,0,2|2,0,0]=4