0 B12R2.252 O=C(O)C1=CC2=C(C=CS2)N1 SBB088086 [0,0,0,0,0,0|0,0,0]=0 1 B12R2.252 O=C(O)C1=CC2=C(CCC2)S1 SBB007124 [0,0,0,0,0,0|2,0,2]=4 2 B12R2.252 O=C(O)C1=CN2NC=CC2=N1 SBB053504 [0,0,0,0,0,0|2,0,1]=3 3 B13R2.531 COC(=O)C1=CC2=C(C=CO2)N1 SBB087888 [0,1,0,0,0,0|0,1,0]=2 4 B13R2.2334 CN1C(C(=O)O)=CC2=C1C=CS2 SBB077360 [0,1,0,0,0,0|0,0,0]=1 5 B11R1.35 CC(CC1=CC=CS1)C(=O)O SBB027240 [0,0,1,0,0,0|1,0,2]=4 6 B11R1.35 C\C(=C/C1=CC=CS1)[N+](=O)[O-] SBB000160 [0,0,1,0,0,0|2,0,1]=4 7 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O SBB066404 [0,0,1,0,0,0|0,0,2]=3 8 B13R2.430 O=C(O)C1=CC2=C(C=C1)NN=C2 SBB053499 [0,0,0,0,0,1|3,0,0]=4 9 B13R2.430 O=C(O)C1=CC2=C(C=C1)SN=N2 SBB053282 [0,0,0,0,0,1|3,0,0]=4 10 B13R2.430 O=C(O)C1=CC2=C(C=CN2)C=C1 SBB000134 [0,0,0,0,0,1|2,0,0]=3 11 B13R2.430 O=C(O)C1=CC=C2N=CSC2=C1 SBB053276 [0,0,0,0,0,1|2,0,0]=3 12 B13R2.430 O=C(O)C1=CC=C2SC=NC2=C1 SBB053277 [0,0,0,0,0,1|2,0,0]=3 13 B13R2.430 O=C(O)C1=CN2C=CN=C2C=C1 SBB053507 [0,0,0,0,0,1|3,0,0]=4 14 B13R2.430 OC(=O)C1=CC2=C(C=C1)N=CN2 SBB006747 [0,0,0,0,0,1|3,0,0]=4 15 B13R2.430 OC(=O)C1=CC2=C(C=C1)NC=C2 SBB003951 [0,0,0,0,0,1|2,0,0]=3 16 B13R2.435 CC(=O)C1=CC2=CC=CC=C2O1 SBB017507 [0,0,0,0,0,1|3,0,0]=4 17 B13R2.435 CC(=O)C1=CC2=CC=CC=C2S1 SBB063050 [0,0,0,0,0,1|3,0,0]=4 18 B13R2.435 CC(=O)C1=NC2=C(C=CC=C2)N1 SBB014872 [0,0,0,0,0,1|3,0,0]=4 19 B13R2.435 NC(=O)C1=CC2=CC=CC=C2S1 SBB055962 [0,0,0,0,0,1|3,0,0]=4 20 B13R2.435 O=C(Cl)C1=CC2=C(C=CC=C2)O1 SBB007360 [0,0,0,0,0,1|3,0,0]=4 21 B13R2.435 O=C(Cl)C1=CC2=CC=CC=C2S1 SBB053663 [0,0,0,0,0,1|3,0,0]=4 22 B13R2.435 O=C(O)C1=CC2=C(C=CC=C2)N1 SBB003953 [0,0,0,0,0,1|1,0,0]=2 23 B13R2.435 O=C(O)C1=CC2=C(C=CC=C2)O1 SBB000137 [0,0,0,0,0,1|2,0,0]=3 24 B13R2.435 O=C(O)C1=CC2=C(C=CC=C2)S1 SBB003763 [0,0,0,0,0,1|2,0,0]=3 25 B13R2.435 O=C(O)C1=CC2=C(C=NC=C2)N1 SBB069687 [0,0,0,0,0,1|1,0,0]=2 26 B13R2.435 O=C(O)C1=CC2=C(N=CC=C2)S1 SBB089541 [0,0,0,0,0,1|2,0,0]=3 27 B13R2.435 O=C(O)C1=CC2=CC=CN=C2N1 SBB106818 [0,0,0,0,0,1|1,0,0]=2 28 B13R2.435 O=C(O)C1=CC2=NC=CC=C2N1 SBB069678 [0,0,0,0,0,1|1,0,0]=2 29 B13R2.435 O=C(O)C1=CN2C=CC=CC2=N1 SBB010195 [0,0,0,0,0,1|2,0,1]=4 30 B13R2.435 O=C(O)C1=CN2C=CC=NC2=N1 SBB010439 [0,0,0,0,0,1|2,0,1]=4 31 B13R2.435 O=C(O)C1=CN2C=CN=CC2=N1 SBB053503 [0,0,0,0,0,1|2,0,1]=4 32 B13R2.435 O=C(O)C1=CN2N=CC=CC2=N1 SBB053508 [0,0,0,0,0,1|2,0,1]=4 33 B13R2.435 O=C(O)C1=NC2=C(C=CC=C2)N1 SBB019032 [0,0,0,0,0,1|2,0,0]=3 34 B13R2.435 O=C(O)C1=NN2C=CC=NC2=C1 SBB000143 [0,0,0,0,0,1|2,0,1]=4 35 B13R2.435 O=C(O)C1CC2=C(C=CC=C2)N1 SBB028477 [0,0,0,0,0,1|1,0,2]=4 36 B13R2.543 O=C(O)CC1=CN2C=CSC2=N1 SBB018947 [0,0,0,0,0,1|3,0,0]=4 37 B10R1.27 C\C(C=O)=C\C1=CC=CO1 SBB040268 [1,0,1,0,0,0|1,1,0]=4 38 B10R1.66 CC(=O)\C=C\C1=CC=CO1 SBB056697 [1,0,1,0,0,0|1,1,0]=4 39 B10R1.66 CC(=O)\C=C\C1=CC=CS1 SBB056771 [1,0,1,0,0,0|1,0,0]=3 40 B10R1.66 NC(=O)\C=C\C1=CC=CO1 SBB085962 [1,0,1,0,0,0|1,1,0]=4 41 B10R1.66 O=C(O)\C=C\C1=CNC=N1 SBB006702 [1,0,1,0,0,0|2,0,0]=4 42 B10R1.66 O=C(O)\C=C\C1=COC=C1 SBB004191 [1,0,1,0,0,0|1,1,0]=4 43 B10R1.66 O=C(O)\C=C\C1=CSC=C1 SBB004033 [1,0,1,0,0,0|1,0,0]=3 44 B10R1.66 O=[N+]([O-])\C=C\C1=CC=CS1 SBB000122 [1,0,1,0,0,0|1,0,1]=4 45 B10R1.66 OC(=O)\C=C\C1=CC=CO1 SBB004189 [1,0,1,0,0,0|0,1,0]=3 46 B10R1.66 OC(=O)\C=C\C1=CC=CS1 SBB004032 [1,0,1,0,0,0|0,0,0]=2 47 B10R1.31 C=CC1=NC(C(=O)O)=CS1 SBB053119 [1,0,1,0,0,0|1,0,1]=4 48 B10R1.31 O=CC1=CC=C(C(=O)O)O1 SBB053087 [1,0,1,0,0,0|1,1,0]=4 49 B12R1.298 N#C\C(=C\C1=CC=CS1)C(=O)O SBB043436 [0,1,1,0,0,0|0,0,1]=3 50 B12R1.298 N#C\C(=C\C1=CC=CS1)C(N)=O SBB062456 [0,1,1,0,0,0|1,0,1]=4 51 B12R1.81 O=CC1=C(SCC(=O)O)C=CS1 SBB092957 [0,1,1,0,0,0|1,0,1]=4 52 B14R2.601 CC1=CC2=CC(C(=O)O)=CC=C2O1 SBB014069 [0,1,0,0,0,1|1,1,0]=4 53 B14R2.601 CC1=NC2=C(C=CC(C(=O)O)=C2)S1 SBB303379 [0,1,0,0,0,1|2,0,0]=4 54 B14R2.601 CC1=NC2=CC=C(C(=O)O)C=C2S1 SBB010888 [0,1,0,0,0,1|2,0,0]=4 55 B14R2.601 NC1=NC2=CC=C(C(=O)O)C=C2S1 SBB013125 [0,1,0,0,0,1|2,0,0]=4 56 B14R2.966 COC(=O)C1=CC2=C(C=C1)NC=C2 SBB048185 [0,1,0,0,0,1|2,0,0]=4 57 B14R2.966 COC(=O)C1=CC=C2C=CNC2=C1 SBB049640 [0,1,0,0,0,1|2,0,0]=4 58 B14R2.5998 O=C(O)C1=CN=C2SC=CN2C1=O SBB007085 [0,1,0,0,0,1|2,0,0]=4 59 B14R2.24358 CC1=CNC2=CC=C(C(=O)O)C=C12 SBB302912 [0,1,0,0,0,1|2,0,0]=4 60 B14R2.450 CC1=C(C(=O)O)CC2=C1C=CC=C2 SBB068350 [0,1,0,0,0,1|2,0,0]=4 61 B14R2.450 CC1=C(C(=O)O)SC2=C1C=CC=C2 SBB037955 [0,1,0,0,0,1|2,0,0]=4 62 B14R2.450 CN1C(C(=O)O)=CC2=C1C=CC=C2 SBB049025 [0,1,0,0,0,1|1,0,0]=3 63 B14R2.450 CN1C2=CC=CC=C2N=C1C(=O)O SBB111411 [0,1,0,0,0,1|2,0,0]=4 64 B14R2.450 O=C(O)C1=C(Br)C2=C(C=CC=C2)[Se]1 SBB043135 [0,1,0,0,0,1|2,0,0]=4 65 B14R2.450 O=C(O)C1=C(Br)C2=CC=CC=C2N1 SBB053272 [0,1,0,0,0,1|1,0,0]=3 66 B14R2.450 O=C(O)C1=C(Cl)C2=CC=CC=C2N1 SBB019443 [0,1,0,0,0,1|1,0,0]=3 67 B14R2.450 O=C(O)C1=C(Cl)C2=CC=CC=C2S1 SBB006950 [0,1,0,0,0,1|2,0,0]=4 68 B14R2.450 OC(=O)C1=C(C)C2=CC=CC=C2O1 SBB003779 [0,1,0,0,0,1|2,0,0]=4 69 B14R2.972 COC(=O)C1=CC2=C(C=CC=C2)N1 SBB066632 [0,1,0,0,0,1|1,0,0]=3 70 B14R2.972 COC(=O)C1=CC2=CC=CC=C2S1 SBB091439 [0,1,0,0,0,1|2,0,0]=4 71 B14R2.4529 CC1=CC2=C(C=C1)OC(C(=O)O)=C2 SBB010591 [0,1,0,0,0,1|2,0,0]=4 72 B14R2.4529 CC1=CC=C2C=C(C(=O)O)NC2=C1 SBB010573 [0,1,0,0,0,1|1,0,0]=3 73 B14R2.4529 CC1=CC=C2C=C(C(=O)O)OC2=C1 SBB301967 [0,1,0,0,0,1|2,0,0]=4 74 B14R2.4529 CC1=CC=C2NC(C(=O)O)=CC2=C1 SBB028490 [0,1,0,0,0,1|1,0,0]=3 75 B14R2.4529 CC1=CC=C2NC(C(=O)O)=NC2=C1 SBB071738 [0,1,0,0,0,1|2,0,0]=4 76 B14R2.4529 NC1=CC=C2SC(C(=O)O)=CC2=C1 SBB072909 [0,1,0,0,0,1|2,0,0]=4 77 B14R2.4529 O=C(O)C1=CC2=C(C=C(Br)C=C2)N1 SBB014280 [0,1,0,0,0,1|1,0,0]=3 78 B14R2.4529 O=C(O)C1=CC2=C(C=C(Cl)C=C2)N1 SBB066616 [0,1,0,0,0,1|1,0,0]=3 79 B14R2.4529 O=C(O)C1=CC2=C(C=C(F)C=C2)N1 SBB017983 [0,1,0,0,0,1|1,0,0]=3 80 B14R2.4529 O=C(O)C1=CC2=C(C=CC(Br)=C2)N1 SBB048523 [0,1,0,0,0,1|1,0,0]=3 81 B14R2.4529 O=C(O)C1=CC2=C(C=CC(Cl)=C2)O1 SBB077383 [0,1,0,0,0,1|2,0,0]=4 82 B14R2.4529 O=C(O)C1=CC2=C(C=CC(F)=C2)O1 SBB077381 [0,1,0,0,0,1|2,0,0]=4 83 B14R2.4529 O=C(O)C1=CC2=C(C=CC(F)=C2)S1 SBB091979 [0,1,0,0,0,1|2,0,0]=4 84 B14R2.4529 O=C(O)C1=CC2=C(C=CC(O)=C2)N1 SBB069252 [0,1,0,0,0,1|1,0,0]=3 85 B14R2.4529 O=C(O)C1=CC2=C(C=CC(O)=C2)O1 SBB077393 [0,1,0,0,0,1|2,0,0]=4 86 B14R2.4529 O=C(O)C1=CC2=CC(Br)=CC=C2O1 SBB013025 [0,1,0,0,0,1|2,0,0]=4 87 B14R2.4529 O=C(O)C1=CC2=CC(Br)=CC=C2S1 SBB053260 [0,1,0,0,0,1|2,0,0]=4 88 B14R2.4529 O=C(O)C1=CC2=CC(F)=CC=C2N1 SBB010058 [0,1,0,0,0,1|1,0,0]=3 89 B14R2.4529 O=C(O)C1=NC2=CC=C(Cl)C=C2N1 SBB018695 [0,1,0,0,0,1|2,0,0]=4 90 B14R2.4529 O=C(O)C1=NC2=CC=C(F)C=C2N1 SBB010647 [0,1,0,0,0,1|2,0,0]=4 91 B14R2.4529 OC(=O)C1=CC2=C(C=CC(Cl)=C2)N1 SBB003591 [0,1,0,0,0,1|1,0,0]=3 92 B14R2.7969 CC1=C2C=C(C(=O)O)NC2=CC=C1 SBB010575 [0,1,0,0,0,1|1,0,0]=3 93 B14R2.7969 CC1=C2N=C(C(=O)O)NC2=CC=C1 SBB069081 [0,1,0,0,0,1|2,0,0]=4 94 B14R2.7969 CC1=CC=CC2=C1OC(C(=O)O)=C2 SBB077379 [0,1,0,0,0,1|2,0,0]=4 95 B14R2.7969 N1C(C(=O)O)=CC2=CC=CC(C)=C21 SBB019003 [0,1,0,0,0,1|1,0,0]=3 96 B14R2.7969 O=C(O)C1=CC2=C(C=CC=C2Cl)N1 SBB010941 [0,1,0,0,0,1|1,0,0]=3 97 B14R2.7969 O=C(O)C1=CC2=C(F)C=CC=C2N1 SBB048931 [0,1,0,0,0,1|1,0,0]=3 98 B14R2.7969 O=C(O)C1=CC2=C(O1)C(Cl)=CC=C2 SBB077382 [0,1,0,0,0,1|2,0,0]=4 99 B14R2.7969 O=C(O)C1=CC2=C(O1)C(O)=CC=C2 SBB077392 [0,1,0,0,0,1|2,0,0]=4 100 B14R2.7969 O=C(O)C1=CC2=CC=CC(F)=C2N1 SBB047627 [0,1,0,0,0,1|1,0,0]=3 101 B14R2.839 CCOC(=O)C1=CC2=C(C=CS2)N1 SBB054059 [0,2,0,0,0,0|0,0,0]=2 102 B10R1.23 NC(C(=O)O)C1=CC=CS1 SBB028327 [0,0,1,0,1,0|0,0,1]=3 103 B10R1.23 O=C(O)C(=O)C1=CC=CO1 SBB058266 [0,0,1,0,1,0|1,1,0]=4 104 B10R1.23 O=C(O)C(=O)C1=CC=CS1 SBB087149 [0,0,1,0,1,0|1,0,0]=3 105 B12R1.43 C\C(=C/C1=CC=CC=C1)C(=O)O SBB017509 [0,0,1,0,0,1|2,0,0]=4 106 B12R1.43 O=C(O)\C(F)=C\C1=CC=CC=C1 SBB087976 [0,0,1,0,0,1|2,0,0]=4 107 B12R1.43 O=C(O)\C(S)=C/C1=CC=CC=C1 SBB043389 [0,0,1,0,0,1|2,0,0]=4 108 B12R1.125 CC1=CC=CC=C1\C=C\C(=O)O SBB003946 [0,0,1,0,0,1|2,0,0]=4 109 B12R1.125 O=C(O)\C=C\C1=C(Cl)C=CC=C1 SBB015306 [0,0,1,0,0,1|2,0,0]=4 110 B12R1.125 O=C(O)\C=C\C1=C(F)C=CC=C1 SBB061928 [0,0,1,0,0,1|2,0,0]=4 111 B12R1.125 O=C(O)\C=C\C1=C(O)C=CC=C1 SBB065726 [0,0,1,0,0,1|2,0,0]=4 112 B12R1.125 O=C(O)\C=C\C1=CC=CC=C1Br SBB050858 [0,0,1,0,0,1|2,0,0]=4 113 B12R1.226 CC1=CC(\C=C\C(=O)O)=CC=C1 SBB006620 [0,0,1,0,0,1|2,0,0]=4 114 B12R1.226 CC1=CC=CC(\C=C\C(=O)O)=N1 SBB051583 [0,0,1,0,0,1|2,0,0]=4 115 B12R1.226 NC1=CC(\C=C\C(=O)O)=CC=C1 SBB043435 [0,0,1,0,0,1|1,0,0]=3 116 B12R1.226 O=C(O)\C=C\C1=CC(O)=CC=C1 SBB057740 [0,0,1,0,0,1|2,0,0]=4 117 B12R1.226 O=C(O)\C=C\C1=CC=CC(Br)=C1 SBB042541 [0,0,1,0,0,1|2,0,0]=4 118 B12R1.226 OC(=O)\C=C\C1=CC(Cl)=CC=C1 SBB012383 [0,0,1,0,0,1|2,0,0]=4 119 B12R1.226 OC(=O)\C=C\C1=CC(F)=CC=C1 SBB006621 [0,0,1,0,0,1|2,0,0]=4 120 B12R2.32 O=CC1=CC2=C(C=CC=C2)O1 SBB010059 [1,0,0,0,0,1|2,0,0]=4 121 B12R2.32 O=CC1=CC2=C(C=CC=C2)S1 SBB068480 [1,0,0,0,0,1|2,0,0]=4 122 B12R2.32 O=CC1=CC2=C(C=CN=C2)N1 SBB069699 [1,0,0,0,0,1|1,0,0]=3 123 B12R2.32 O=CC1=CC2=C(C=NC=C2)N1 SBB069689 [1,0,0,0,0,1|1,0,0]=3 124 B12R2.32 O=CC1=CC2=CC=CC=C2N1 SBB027648 [1,0,0,0,0,1|1,0,0]=3 125 B12R2.32 O=CC1=CC2=CC=CN=C2N1 SBB069694 [1,0,0,0,0,1|1,0,0]=3 126 B12R2.32 O=CC1=CC2=CC=NC=C2S1 SBB110472 [1,0,0,0,0,1|2,0,0]=4 127 B12R2.32 O=CC1=CC2=CN=CC=C2S1 SBB110460 [1,0,0,0,0,1|2,0,0]=4 128 B12R2.32 O=CC1=CC2=NC=CC=C2N1 SBB069680 [1,0,0,0,0,1|1,0,0]=3 129 B12R2.32 O=CC1=NC2=C(C=CC=C2)N1 SBB000095 [1,0,0,0,0,1|2,0,0]=4 130 B12R2.44 O=CC1=CC=C2C=CNC2=C1 SBB047517 [1,0,0,0,0,1|2,0,0]=4 131 B12R2.44 O=CC1=CC=C2NC=CC2=C1 SBB047518 [1,0,0,0,0,1|2,0,0]=4 132 B14R2.781 O=C(O)C1=CC2=C(C=C1)N=CC=N2 SBB000185 [0,0,0,0,0,2|2,0,0]=4 133 B14R2.781 O=C(O)C1=CC2=C(C=CC=C2)C=C1 SBB058791 [0,0,0,0,0,2|2,0,0]=4 134 B14R2.781 O=C(O)C1=CC2=C(C=CC=C2)C=N1 SBB003636 [0,0,0,0,0,2|1,0,1]=4 135 B14R2.781 O=C(O)C1=CC2=C(C=CC=C2)N=C1 SBB028485 [0,0,0,0,0,2|1,0,1]=4 136 B14R2.781 O=C(O)C1=CC2=CC=CC=C2OC1 SBB010135 [0,0,0,0,0,2|2,0,0]=4 137 B14R2.781 O=C(O)C1=CC2=CC=CN=C2C=C1 SBB003821 [0,0,0,0,0,2|2,0,0]=4 138 B14R2.781 O=C(O)C1=CC=C2C=CC=NC2=C1 SBB041648 [0,0,0,0,0,2|2,0,0]=4 139 B14R2.781 O=C(O)C1=NC2=C(C=CC=C2)C=C1 SBB003820 [0,0,0,0,0,2|1,0,1]=4 140 B14R2.781 O=C(O)C1=NC2=CC=CC=C2N=C1 SBB041653 [0,0,0,0,0,2|1,0,1]=4 141 B14R2.781 O=C(O)C1=NC=C2C=CC=CC2=C1 SBB066321 [0,0,0,0,0,2|1,0,1]=4 142 B14R2.768 O=C(O)CC1=CC2=CC=CC=C2N1 SBB053267 [0,0,0,0,0,2|1,0,0]=3 143 B14R2.768 O=C(O)CC1=NC2=C(C=CC=C2)N1 SBB039829 [0,0,0,0,0,2|2,0,0]=4