0 B10R1.15 C#CC(=O)C1=CC=CC=C1 20316 [0,0,0,0,0,0|2,0,2]=4 1 B10R1.15 CC(C#N)C1=CC=CC=C1 14750 [0,0,0,0,0,0|1,0,1]=2 2 B10R1.15 CNC(=O)C1=CC=CC=C1 20760 [0,0,0,0,0,0|3,0,1]=4 3 B10R1.15 C\C(=C/Cl)C1=CC=CC=C1 103092 [0,0,0,0,0,0|1,0,1]=2 4 B10R1.15 C\C(=N/O)C1=CC=CC=C1 16747 [0,0,0,0,0,0|1,0,2]=3 5 B10R1.15 C\C=C(\C)C1=CC=CC=C1 103072 [0,0,0,0,0,0|1,0,1]=2 6 B10R1.15 NCC(O)C1=CC=CC=C1 12321 [0,0,0,0,0,0|2,0,1]=3 7 B10R1.15 N\C(=N\O)C1=CC=CC=C1 12254 [0,0,0,0,0,0|2,0,2]=4 8 B10R1.15 O=C(CBr)C1=CC=CC=C1 18427 [0,0,0,0,0,0|2,0,2]=4 9 B10R1.15 OCC(O)C1=CC=CC=C1 731 [0,0,0,0,0,0|1,0,2]=3 10 B10R1.15 O\N=C(\O)C1=CC=CC=C1 12250 [0,0,0,0,0,0|2,0,2]=4 11 B9R1.6 O=C(O)C1=CC=CC=C1 15736 [1,0,0,0,0,0|1,0,1]=3 12 B9R1.6 O=C(O)C1=CC=CN=C1 20778 [1,0,0,0,0,0|2,0,1]=4 13 B9R1.8 Br\C=C/C1=CC=CC=C1 102665 [1,0,0,0,0,0|1,0,1]=3 14 B9R1.8 COCC1=CC=CC=C1 102522 [1,0,0,0,0,0|2,0,0]=3 15 B9R1.8 C\C=C/C1=CC=CC=C1 103008 [1,0,0,0,0,0|1,0,1]=3 16 B9R1.8 F\C=C\C1=CC=CC=C1 102664 [1,0,0,0,0,0|1,0,1]=3 17 B9R1.8 I\C=C\C1=CC=CC=C1 103084 [1,0,0,0,0,0|1,0,1]=3 18 B9R1.8 NCCC1=CC=CC=C1 11614 [1,0,0,0,0,0|1,0,1]=3 19 B9R1.8 NCCC1=CC=CC=C1 12328 [1,0,0,0,0,0|1,0,1]=3 20 B9R1.8 [N-]=[N+]=NC1=CC=CC=C1 22277 [1,0,0,0,0,0|3,0,0]=4 21 B9R1.8 [NH3+]CCC1=CC=CC=C1 12322 [1,0,0,0,0,0|1,0,1]=3 22 B11R1.7 CC(F)(C#N)C1=CC=CC=C1 100861 [0,1,0,0,0,0|1,0,1]=3 23 B11R1.7 CC(F)(C#N)C1=NC=CC=C1 100865 [0,1,0,0,0,0|2,0,1]=4 24 B11R1.7 FC(F)(CBr)C1=CC=CC=C1 102659 [0,1,0,0,0,0|2,0,1]=4 25 B11R1.16 C=CCC(O)C1=CC=CC=C1 19554 [0,1,0,0,0,0|2,0,0]=3 26 B11R1.16 CN(NC=O)C1=CC=CC=C1 16420 [0,1,0,0,0,0|1,0,0]=2 27 B11R1.16 O=C(\C=C/[O-])C1=CC=CC=C1 12193 [0,1,0,0,0,0|1,0,2]=4 28 B11R1.16 O=C(\C=C/[O-])C1=CC=CC=C1 12194 [0,1,0,0,0,0|1,0,2]=4 29 B11R1.16 OCCC(O)C1=CC=CC=C1 12195 [0,1,0,0,0,0|1,0,2]=4 30 B11R1.22 CC1=CC=C(C(C)CBr)C=C1 102694 [0,1,0,0,0,0|1,0,1]=3 31 B11R1.22 FC(CBr)C1=CC=C(Cl)C=C1 100184 [0,1,0,0,0,0|2,0,1]=4 32 B11R1.36 CC(C)C(C)C1=CC=CC=C1 15777 [0,1,0,0,0,0|1,0,1]=3 33 B11R1.36 NC(=O)C(N)C1=CC=CC=C1 19771 [0,1,0,0,0,0|1,0,0]=2 34 B11R1.36 NC(C(=O)O)C1=CC=CC=C1 102534 [0,1,0,0,0,0|1,0,0]=2 35 B11R1.36 [NH3+]C(C(=O)O)C1=CC=CC=C1 102467 [0,1,0,0,0,0|1,0,0]=2 36 B11R2.1 CC1=CCC2=CC=CC=C12 16664 [0,0,0,1,0,0|1,0,1]=3 37 B11R2.1 CC1C=CC2=CC=CC=C21 16652 [0,0,0,1,0,0|1,0,0]=2 38 B11R2.54 O=C1C(=O)C2=CC=CC=C12 16264 [0,0,0,1,0,0|1,0,1]=3 39 B11R2.54 O=C1C2=CC=CC=C2C1Cl 16693 [0,0,0,1,0,0|1,0,0]=2 40 B11R2.988 C=CC1CC2=CC=CC=C21 16578 [0,0,0,1,0,0|1,0,0]=2 41 B11R2.988 N#CC1CC2=CC=CC=C21 16577 [0,0,0,1,0,0|1,0,1]=3 42 B11R2.988 ON=C1CC2=CC=CC=C21 16706 [0,0,0,1,0,0|1,0,2]=4 43 B11R1.40 CC\C(C)=C/C1=CC=CC=C1 100800 [0,0,0,0,0,1|1,0,2]=4 44 B11R1.40 FCC(F)CC1=CC=CC=C1 102361 [0,0,0,0,0,1|2,0,1]=4 45 B8R0.4 C=C\C=C\C=C\CCC 102625 [1,0,1,0,0,0|1,0,1]=4 46 B8R1.2 NCC1=NC=CC=C1 21601 [2,0,0,0,0,0|2,0,0]=4 47 B10R1.13 CC1=CC=C(C(=O)O)C=C1 15778 [1,1,0,0,0,0|1,0,1]=4 48 B10R1.13 CN(C)C1=CC=C(F)C=C1 102911 [1,1,0,0,0,0|1,0,1]=4 49 B10R1.13 O=C(O)C1=CC=C(F)C=C1 101191 [1,1,0,0,0,0|1,0,1]=4 50 B10R1.13 O=C(O)C1=CC=C(O)C=C1 15302 [1,1,0,0,0,0|1,0,1]=4 51 B10R1.13 O=[N+]([O-])C1=CC=C(O)C=C1 20068 [1,1,0,0,0,0|2,0,0]=4 52 B10R1.61 CC1=CC=CC=C1C(=O)Br 16795 [1,1,0,0,0,0|1,0,1]=4 53 B10R1.61 CN(C)C1=C(F)C=CC=C1 102910 [1,1,0,0,0,0|1,0,1]=4 54 B10R1.61 NC(=O)C1=CC=CC=C1F 102470 [1,1,0,0,0,0|1,0,1]=4 55 B10R1.61 NC(=O)C1=CC=CC=C1I 10354 [1,1,0,0,0,0|1,0,1]=4 56 B10R1.61 NC1=CC=CC=C1C(=O)O 22066 [1,1,0,0,0,0|1,0,1]=4 57 B10R1.61 O=C(O)C1=C(Cl)C=CC=C1 101190 [1,1,0,0,0,0|1,0,1]=4 58 B10R1.61 O=C(O)C1=C(O)C=CC=C1 15776 [1,1,0,0,0,0|1,0,1]=4 59 B10R1.61 O=C(O)C1=CC=CC=C1F 100197 [1,1,0,0,0,0|1,0,1]=4 60 B10R1.61 O=[N+]([O-])C1=C(O)C=CC=C1 20069 [1,1,0,0,0,0|2,0,0]=4 61 B10R1.113 CN(C)C1=CC(F)=CC=C1 102890 [1,1,0,0,0,0|1,0,1]=4 62 B10R1.113 NC(=O)C1=CC=CC(F)=C1 102469 [1,1,0,0,0,0|1,0,1]=4 63 B10R1.113 O=C(O)C1=CC(O)=CC=C1 18167 [1,1,0,0,0,0|1,0,1]=4 64 B10R1.1 NCCC1=CC=C(O)C=C1 15431 [1,1,0,0,0,0|1,0,1]=4 65 B10R1.1 NCCC1=CC=C(O)C=C1 17135 [1,1,0,0,0,0|1,0,1]=4 66 B10R1.4 CC1=CC=CC=C1NC=O 20052 [1,1,0,0,0,0|1,0,0]=3 67 B10R1.10 N#CCC1=CC=CC(F)=C1 102623 [1,1,0,0,0,0|1,0,1]=4 68 B10R1.10 NCCC1=CC(O)=CC=C1 17137 [1,1,0,0,0,0|1,0,1]=4 69 B10R1.17 C=C\C=C\C1=CC=CC=C1 103200 [1,1,0,0,0,0|1,0,1]=4 70 B10R1.17 CC\C=C\C1=CC=CC=C1 102672 [1,1,0,0,0,0|1,0,1]=4 71 B10R1.17 CO\C=C\C1=CC=CC=C1 103085 [1,1,0,0,0,0|0,0,2]=4 72 B10R1.17 N#C[Se]CC1=CC=CC=C1 20016 [1,1,0,0,0,0|1,0,1]=4 73 B10R1.17 O=CNNC1=CC=CC=C1 16370 [1,1,0,0,0,0|1,0,0]=3 74 B10R1.18 BrC(Br)=CC1=CC=CC=C1 12060 [1,1,0,0,0,0|1,0,1]=4 75 B10R1.18 CC(=O)CC1=CC=CC=C1 12126 [1,1,0,0,0,0|0,0,0]=2 76 B10R1.18 CC(=O)NC1=CC=CC=C1 20132 [1,1,0,0,0,0|1,0,0]=3 77 B10R1.18 N=C(N)CC1=CC=CC=C1 745 [1,1,0,0,0,0|1,0,0]=3 78 B10R1.18 O=C(O)CC1=CC=CC=C1 12288 [1,1,0,0,0,0|0,0,0]=2 79 B10R1.18 O=C(O)CC1=CC=CC=C1 15735 [1,1,0,0,0,0|0,0,0]=2 80 B12R1.34 C\C(=C\N)C(=O)C1=CC=CC=C1 13309 [0,1,0,0,0,1|1,0,1]=4 81 B12R1.43 CC(=O)C(=O)NC1=CC=CC=C1 544 [0,1,0,0,0,1|1,0,1]=4 82 B12R1.43 CC(CC1=CC=CC=C1)C(=O)O 17187 [0,1,0,0,0,1|0,0,0]=2 83 B12R1.43 O=C(O)C(=O)CC1=CC=CC=C1 15432 [0,1,0,0,0,1|1,0,1]=4 84 B12R1.9 CC(F)(C#N)C1=CC=C(Cl)C=C1 100867 [0,2,0,0,0,0|1,0,1]=4 85 B12R1.9 CC(F)(CO)C1=CC=C(Cl)C=C1 101108 [0,2,0,0,0,0|0,0,2]=4 86 B12R1.9 CCC(C)(O)C1=CC=C(C)C=C1 12623 [0,2,0,0,0,0|1,0,1]=4 87 B12R1.253 CC(C)(C(=O)O)C1=CC=CC=C1 12619 [0,2,0,0,0,0|0,0,0]=2 88 B12R1.253 CC(F)(C(=O)O)C1=CC=CC=C1 102146 [0,2,0,0,0,0|0,0,0]=2 89 B12R1.253 CC(F)(C(N)=O)C1=CC=CC=C1 101107 [0,2,0,0,0,0|0,0,0]=2 90 B12R1.253 CC(F)(C(N)=O)C1=CC=CC=N1 101123 [0,2,0,0,0,0|1,0,0]=3 91 B12R1.253 CC(O)(C(=O)O)C1=CC=CC=[SH]1 101121 [0,2,0,0,0,0|1,0,0]=3 92 B12R1.253 CC(O)(C(N)=O)C1=CC=CC=C1 101105 [0,2,0,0,0,0|0,0,0]=2 93 B12R1.253 CC(O)(C(N)=O)C1=CC=CC=N1 101109 [0,2,0,0,0,0|1,0,0]=3 94 B12R1.3 O=C\C(=C/NO)C1=CC=CC=C1 11881 [0,2,0,0,0,0|0,0,2]=4 95 B12R1.478 CCC(C(=O)[O-])C1=CC=CC=C1 12772 [0,2,0,0,0,0|0,0,0]=2 96 B12R1.478 [NH3+]CC(C(=O)O)C1=CC=CC=C1 100283 [0,2,0,0,0,0|0,0,0]=2 97 B12R1.30 CC\C=C\C(O)C1=CC=CC=C1 100808 [0,2,0,0,0,0|2,0,0]=4 98 B12R1.30 C\C=C\CN(C)C1=CC=CC=C1 100882 [0,2,0,0,0,0|2,0,0]=4 99 B12R1.30 OC\C=C/C(O)C1=CC=CC=C1 103123 [0,2,0,0,0,0|1,0,1]=4 100 B12R1.30 OC\C=C\C(O)C1=CC=CC=C1 103122 [0,2,0,0,0,0|1,0,1]=4 101 B12R1.107 CC(=O)CC(=O)C1=CC=CC=C1 20898 [0,2,0,0,0,0|1,0,1]=4 102 B12R1.20 CC1=CC=C(C(C)C(=O)O)C=C1 12756 [0,2,0,0,0,0|0,0,0]=2 103 B10R2.320 CC1CC2=CC=CC=C21 16579 [1,0,0,1,0,0|0,0,1]=3 104 B10R2.320 ClC1CC2=CC=CC=C21 16435 [1,0,0,1,0,0|1,0,0]=3 105 B10R2.320 O=C1CC2=CC=CC=C12 16218 [1,0,0,1,0,0|0,0,1]=3 106 B10R2.320 OC1CC2=CC=CC=C21 16154 [1,0,0,1,0,0|0,0,1]=3 107 B10R2.320 [NH3+]C1CC2=CC=CC=C21 16601 [1,0,0,1,0,0|1,0,0]=3 108 B12R2.18 CC1=C(C)C2=CC=CC=C2C1 16651 [0,0,0,1,0,1|1,0,1]=4 109 B12R2.18 CC1=C(C)C2=CC=CC=C2N1 16046 [0,0,0,1,0,1|1,0,1]=4 110 B12R2.18 CC1CC2=CC=CC=C2C1=O 16626 [0,0,0,1,0,1|0,0,0]=2 111 B12R2.18 O=C1NC2=CC=CC=C2C1=O 20896 [0,0,0,1,0,1|1,0,1]=4 112 B12R2.24 C[N+]1=CC2=CC=CC=C2C=C1 15360 [0,0,0,1,0,1|2,0,0]=4 113 B12R2.2051 C=CC1(C)CC2=CC=CC=C21 16580 [0,0,0,1,0,1|1,0,0]=3 114 B12R2.2403 CC1(C)C=CC2=CC=CC=C21 16650 [0,1,0,1,0,0|1,0,0]=3 115 B12R2.2403 CC1(C)C=NC2=CC=CC=C21 16056 [0,1,0,1,0,0|1,0,0]=3 116 B12R2.1 COC1=CCC2=CC=CC=C21 16665 [0,1,0,1,0,0|1,0,1]=4 117 B12R2.1 O=CC1C=NC2=CC=CC=C21 20920 [0,1,0,1,0,0|0,0,1]=3 118 B12R2.1 O=NN1CCC2=CC=CC=C21 11449 [0,1,0,1,0,0|2,0,0]=4 119 B12R2.2028 CC1=CC(O)C2=CC=CC=C12 16634 [0,1,0,1,0,0|0,0,2]=4 120 B12R2.2028 CC1C=C(Cl)C2=CC=CC=C21 16666 [0,1,0,1,0,0|1,0,0]=3 121 B12R2.2028 CC1CC(=O)C2=CC=CC=C21 16621 [0,1,0,1,0,0|0,0,0]=2 122 B12R2.2028 O=C1C=[N+]([O-])C2=CC=CC=C12 10666 [0,1,0,1,0,0|2,0,0]=4 123 B12R2.2028 O=C1OC(=O)C2=CC=CC=C12 13758 [0,1,0,1,0,0|1,0,1]=4 124 B12R2.2028 O=C1OC(Cl)C2=CC=CC=C12 16304 [0,1,0,1,0,0|1,0,0]=3 125 B12R2.2028 O=C1SC(=O)C2=CC=CC=C12 836 [0,1,0,1,0,0|1,0,1]=4 126 B12R2.1094 CC1=C2C(=O)C(=O)C2=CC=C1 16292 [0,1,0,1,0,0|1,0,1]=4 127 B12R2.3190 O=C(O)C1CC2=CC=CC=C21 16604 [0,1,0,1,0,0|0,0,0]=2 128 B12R1.27 C\C=C(\C)C#CC1=CC=CC=C1 103071 [0,0,0,0,0,2|1,0,1]=4