0 B12R1.8 NCCCCCC1=CC=CC=C1 12508 [1,0,0,0,0,0|2,0,1]=4 1 B12R1.8 OCCCCCC1=CC=CC=C1 34219 [1,0,0,0,0,0|2,0,1]=4 2 B12R1.252 CC(=O)CCCC1=CC=CC=C1 23541 [1,0,0,0,0,0|1,0,0]=2 3 B12R1.252 CC(=O)COCC1=CC=CC=C1 16411 [1,0,0,0,0,0|2,0,0]=3 4 B12R1.252 CC(=O)NCCC1=CC=CC=C1 18566 [1,0,0,0,0,0|1,0,0]=2 5 B12R1.252 NC(=O)NOCC1=CC=CC=C1 19804 [1,0,0,0,0,0|3,0,0]=4 6 B12R1.252 O=C(Cl)COCC1=CC=CC=C1 14437 [1,0,0,0,0,0|3,0,0]=4 7 B12R1.252 O=C(O)CCSC1=CC=CC=C1 19766 [1,0,0,0,0,0|3,0,0]=4 8 B12R1.252 O=C(O)CNCC1=CC=CC=C1 23196 [1,0,0,0,0,0|3,0,0]=4 9 B12R1.252 O=C(O)COCC1=CC=CC=C1 28933 [1,0,0,0,0,0|3,0,0]=4 10 B12R1.252 O=C(O)CSCC1=CC=CC=C1 25337 [1,0,0,0,0,0|3,0,0]=4 11 B14R1.13 COC(=O)CCCC1=CC=C(N)C=C1 31807 [0,1,0,0,0,0|2,0,0]=3 12 B14R1.13 COC(=O)CCCC1=CC=C(N)C=C1 31821 [0,1,0,0,0,0|2,0,0]=3 13 B14R1.163 COC(=O)CCC(=O)C1=CC=CC=C1 28193 [0,1,0,0,0,0|2,0,1]=4 14 B14R1.520 CCOC(=O)CCNC1=NC=CC=C1 18107 [0,1,0,0,0,0|3,0,0]=4 15 B14R1.520 CCOC(=O)CNCC1=CC=CC=C1 10952 [0,1,0,0,0,0|2,0,0]=3 16 B14R1.743 COC(=O)CC(N)CC1=CC=CC=C1 25420 [0,1,0,0,0,0|2,0,0]=3 17 B14R2.19 O=C1CCN(CC2=CC=CC=C2)C1 10007 [0,0,0,1,0,0|2,0,0]=3 18 B14R2.19 O=C1N[C@@H](CC2=CC=CC=C2)CO1 6915 [0,0,0,1,0,0|2,0,0]=3 19 B14R2.19 O=C1N[C@H](CC2=CC=CC=C2)CO1 6916 [0,0,0,1,0,0|2,0,0]=3 20 B14R2.19 S=C1N[C@H](CC2=CC=CC=C2)CS1 35899 [0,0,0,1,0,0|2,1,0]=4 21 B14R2.68 O=C1CCN(C2=CC=CC=C2)CC1 33696 [0,0,0,1,0,0|2,0,0]=3 22 B14R2.68 O=C1CN[C@@H](C2=CC=CC=C2)CO1 18052 [0,0,0,1,0,0|1,0,0]=2 23 B14R2.68 O=C1CN[C@@H](C2=CC=CC=C2)CO1 24857 [0,0,0,1,0,0|1,0,0]=2 24 B12R1.27 C=CC(=O)OCC1=CC=CC=C1 23442 [0,0,0,0,1,0|0,0,2]=3 25 B12R1.27 COC(=O)CCC1=CC=CC=C1 18417 [0,0,0,0,1,0|1,0,0]=2 26 B12R1.27 COC(=O)COC1=CC=CC=C1 12489 [0,0,0,0,1,0|2,0,0]=3 27 B12R1.27 COC(=O)CSC1=CC=CC=C1 10851 [0,0,0,0,1,0|2,0,0]=3 28 B12R1.27 COC(=O)\C=C\C1=CC=CC=C1 8189 [0,0,0,0,1,0|1,0,2]=4 29 B12R1.27 NCC(=O)OCC1=CC=CC=C1 11141 [0,0,0,0,1,0|1,0,0]=2 30 B12R1.27 NNC(=O)OCC1=CC=CC=C1 13705 [0,0,0,0,1,0|2,0,0]=3 31 B12R1.27 O=C(CBr)OCC1=CC=CC=C1 7461 [0,0,0,0,1,0|1,0,0]=2 32 B12R1.27 O=C(CCl)NCC1=CC=CC=C1 12461 [0,0,0,0,1,0|2,0,0]=3 33 B12R1.27 O=C(CCl)OCC1=CC=CC=C1 22780 [0,0,0,0,1,0|1,0,0]=2 34 B12R1.27 O=C(NO)OCC1=CC=CC=C1 22874 [0,0,0,0,1,0|2,0,0]=3 35 B14R1.716 C=CC(=O)OCCSC1=CC=CC=C1 15343 [0,0,0,0,0,1|0,0,2]=3 36 B11R1.28 CCCCCC1=CC=CC=C1 16788 [2,0,0,0,0,0|0,0,1]=3 37 B11R1.28 CCCCOC1=CC=CC=C1 12529 [2,0,0,0,0,0|1,0,1]=4 38 B11R1.28 CCO\C=N\C1=CC=CC=C1 27347 [2,0,0,0,0,0|1,0,1]=4 39 B11R1.28 O=C=NCCC1=CC=CC=C1 12396 [2,0,0,0,0,0|1,0,1]=4 40 B11R1.28 OCCCCC1=CC=CC=C1 3100 [2,0,0,0,0,0|1,0,1]=4 41 B11R1.28 OCCOCC1=CC=CC=C1 1939 [2,0,0,0,0,0|1,0,1]=4 42 B13R1.42 CCOC(=O)CCC1=CC=CC=C1 29017 [1,1,0,0,0,0|2,0,0]=4 43 B13R1.149 O=C(O)CCCC1=CC(Br)=CC=C1 17542 [1,1,0,0,0,0|2,0,0]=4 44 B13R1.158 O=C(O)CCCC1=C(Br)C=CC=C1 16180 [1,1,0,0,0,0|2,0,0]=4 45 B13R1.348 CC(=O)CC(=O)CC1=CC=CC=C1 35734 [1,1,0,0,0,0|1,0,1]=4 46 B13R1.348 N[C@@H](CC(=O)O)CC1=CC=CC=C1 24324 [1,1,0,0,0,0|2,0,0]=4 47 B13R1.348 N[C@H](CC(=O)O)CC1=CC=CC=C1 13855 [1,1,0,0,0,0|2,0,0]=4 48 B13R1.351 NC(CCC1=CC=CC=C1)C(=O)O 11932 [1,1,0,0,0,0|2,0,0]=4 49 B13R1.351 N[C@H](CCC1=CC=CC=C1)C(=O)O 11884 [1,1,0,0,0,0|2,0,0]=4 50 B13R1.351 N[C@H](CCc1ccccc1)C(=O)O 30241 [1,1,0,0,0,0|2,0,0]=4 51 B13R1.351 O=C(O)C(=O)CCC1=CC=CC=C1 18755 [1,1,0,0,0,0|2,0,0]=4 52 B13R1.351 O=C(O)[C@H](O)CCc1ccccc1 5687 [1,1,0,0,0,0|2,0,0]=4 53 B13R1.513 O=C(O)CCCC1=CC=C(Br)C=C1 16174 [1,1,0,0,0,0|2,0,0]=4 54 B13R1.11 COC(=O)CC(N)C1=CC=CC=C1 22930 [0,1,0,0,1,0|1,0,0]=3 55 B13R1.11 COC(=O)C[C@H](N)C1=CC=CC=C1 35755 [0,1,0,0,1,0|1,0,0]=3 56 B13R1.14 COC(=O)CCC1=CC=C(O)C=C1 28884 [0,1,0,0,1,0|1,0,0]=3 57 B13R1.14 COC(=O)COC1=CC=C(N)C=C1 31615 [0,1,0,0,1,0|2,0,0]=4 58 B13R1.15 COC(=O)CCC1=CC(Br)=CC=C1 28883 [0,1,0,0,1,0|1,0,0]=3 59 B13R1.135 COC(=O)C(O)Cc1ccccc1 23902 [0,1,0,0,1,0|1,0,0]=3 60 B13R1.135 COC(=O)[C@@H](N)CC1=CC=CC=C1 10882 [0,1,0,0,1,0|1,0,0]=3 61 B13R1.135 COC(=O)[C@@H](O)CC1=CC=CC=C1 6055 [0,1,0,0,1,0|1,0,0]=3 62 B13R1.135 COC(=O)[C@H](N)CC1=CC=CC=C1 10883 [0,1,0,0,1,0|1,0,0]=3 63 B13R1.135 COC(=O)[C@H](O)CC1=CC=CC=C1 14742 [0,1,0,0,1,0|1,0,0]=3 64 B13R1.135 N[C@H](Cc1ccccc1)C(=O)CCl 11515 [0,1,0,0,1,0|1,0,0]=3 65 B13R1.528 COC(=O)CCC1=C(Br)C=CC=C1 28882 [0,1,0,0,1,0|1,0,0]=3 66 B15R1.778 CCOC(=O)CCNCC1=CC=CC=C1 22905 [0,1,0,0,0,1|1,0,0]=3 67 B15R1.959 COC(=O)CCCC(=O)C1=CC=CC=C1 3125 [0,1,0,0,0,1|2,0,0]=4 68 B15R1.826 CCOC(=O)C(=O)CCC1=CC=CC=C1 18829 [0,2,0,0,0,0|1,0,0]=3 69 B15R1.826 CCOC(=O)[C@@H](N)CCC1=CC=CC=C1 6054 [0,2,0,0,0,0|1,0,0]=3 70 B15R1.826 CCOC(=O)[C@H](O)CCC1=CC=CC=C1 5781 [0,2,0,0,0,0|1,0,0]=3 71 B15R1.1252 CCOC(=O)CCCC1=C(Br)C=CC=C1 14405 [0,2,0,0,0,0|1,0,0]=3 72 B13R2.3 C1=CC=C(C2CCCCC2)C=C1 1895 [1,0,0,1,0,0|1,0,1]=4 73 B13R2.3 C1=CC=C(C2CCCNC2)C=C1 8017 [1,0,0,1,0,0|1,0,1]=4 74 B13R2.3 C1=CC=C(C2CCNCC2)C=C1 24250 [1,0,0,1,0,0|2,0,0]=4 75 B13R2.3 C1=CC=C(C2CCNCC2)C=C1 8009 [1,0,0,1,0,0|2,0,0]=4 76 B13R2.3 C1=CC=C(C2COCCN2)C=C1 31802 [1,0,0,1,0,0|1,0,1]=4 77 B13R2.3 C1=CC=C([C@@H]2COCCN2)C=C1 11423 [1,0,0,1,0,0|1,0,1]=4 78 B13R2.3 C1=CC=C([C@H]2CCCNC2)C=C1 28205 [1,0,0,1,0,0|1,0,1]=4 79 B13R2.3 C1=CC=C([C@H]2COCCN2)C=C1 11424 [1,0,0,1,0,0|1,0,1]=4 80 B13R2.3 C1=CC=C([C@H]2COCCN2)C=C1 24595 [1,0,0,1,0,0|1,0,1]=4 81 B13R2.10 O=C1N[C@@H](c2ccccc2)CO1 6076 [1,0,0,1,0,0|1,0,0]=3 82 B13R2.10 O=C1N[C@H](c2ccccc2)CO1 6077 [1,0,0,1,0,0|1,0,0]=3 83 B13R2.72 CC(=O)N1CCC2=CC=CC=C21 7307 [1,0,0,1,0,0|1,0,0]=3 84 B13R2.423 O=C(Cl)[C@@H]1C[C@H]1C2=CC=CC=C2 16222 [1,0,0,1,0,0|2,0,0]=4 85 B13R2.423 O=C(O)[C@@H]1C[C@H]1C2=CC=CC=C2 22341 [1,0,0,1,0,0|2,0,0]=4 86 B13R2.33 O=C1CCC2=C(C=CC=C2)CC1 27598 [0,0,0,1,1,0|0,0,0]=2 87 B13R2.373 O=C1NC(C2=CC=CC=C2)C1O 24548 [0,0,0,1,1,0|2,0,0]=4 88 B13R2.373 O=C1N[C@@H](C2=CC=CC=C2)[C@@H]1O 24545 [0,0,0,1,1,0|2,0,0]=4 89 B13R2.373 O=C1N[C@@H](C2=CC=CC=C2)[C@H]1O 24544 [0,0,0,1,1,0|2,0,0]=4 90 B13R2.373 O=C1N[C@H](C2=CC=CC=C2)[C@@H]1O 24546 [0,0,0,1,1,0|2,0,0]=4 91 B13R2.373 O=C1N[C@H](C2=CC=CC=C2)[C@H]1O 24547 [0,0,0,1,1,0|2,0,0]=4 92 B15R2.29 CC1=CCN(CC2=CC=CC=C2)CC1 12367 [0,0,0,1,0,1|2,0,0]=4 93 B15R2.29 O=C1CCN(CC2=CC=CC=C2)CC1 2431 [0,0,0,1,0,1|1,0,0]=3 94 B15R2.29 O=C1CCN(CC2=CC=CN=C2)CC1 24334 [0,0,0,1,0,1|2,0,0]=4 95 B15R2.79765 COC(=O)C1CNCC2=CC=CC=C21 17785 [0,0,0,1,0,1|2,0,0]=4 96 B15R2.3 O=C1CCC(C2=CC=C(Cl)C=C2)CC1 26585 [0,1,0,1,0,0|1,0,0]=3 97 B15R2.3 O=C1CCC(C2=CC=C(O)C=C2)CC1 26569 [0,1,0,1,0,0|1,0,0]=3 98 B15R2.3 O=C1CCN(C2=CC=C(Br)C=C2)CC1 33697 [0,1,0,1,0,0|2,0,0]=4 99 B15R2.98 NC1=CC=C(C[C@H]2COC(=O)N2)C=C1 7548 [0,1,0,1,0,0|2,0,0]=4 100 B15R2.31 O=C1CCCN(CC2=CC=CC=C2)C1 7726 [0,1,0,1,0,0|2,0,0]=4 101 B15R2.31 O=C1CCCN(CC2=CC=CC=C2)C1 9397 [0,1,0,1,0,0|2,0,0]=4 102 B15R2.31 O=C1CN(CC2=CC=CC=C2)CCO1 27690 [0,1,0,1,0,0|2,0,0]=4 103 B15R2.1601 COC(=O)C1CCC2=CC=CC=C2N1 32308 [0,1,0,1,0,0|2,0,0]=4 104 B15R2.28 O=C1CCC(C2=CC(F)=CC=C2)CC1 26515 [0,1,0,1,0,0|1,0,0]=3 105 B15R2.19094 COC(=O)C1CCC2=CC(N)=CC=C21 25797 [0,1,0,1,0,0|2,0,0]=4 106 B11R1.91 CC(=O)COC1=CC=CC=C1 20265 [1,0,0,0,1,0|1,0,0]=3 107 B11R1.91 CC(=O)NCC1=CC=CC=C1 19722 [1,0,0,0,1,0|1,0,0]=3 108 B11R1.91 CC(=O)NCC1=CC=CN=C1 13219 [1,0,0,0,1,0|2,0,0]=4 109 B11R1.91 CC(=O)NNC1=CC=CC=C1 7620 [1,0,0,0,1,0|2,0,0]=4 110 B11R1.91 CC(=O)OCC1=CC=NC=C1 1302 [1,0,0,0,1,0|1,0,0]=3 111 B11R1.91 CC(N)CCC1=CC=CC=C1 21082 [1,0,0,0,1,0|1,0,1]=4 112 B11R1.91 NC(=O)COC1=CC=CC=C1 12494 [1,0,0,0,1,0|2,0,0]=4 113 B11R1.91 NC(=O)OCC1=CC=CC=C1 12421 [1,0,0,0,1,0|1,0,0]=3 114 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 9173 [1,0,0,0,1,0|1,0,0]=3 115 B11R1.91 O=C(Cl)COC1=CC=CC=C1 30326 [1,0,0,0,1,0|2,0,0]=4 116 B11R1.91 O=C(Cl)OCC1=CC=CC=C1 12079 [1,0,0,0,1,0|1,0,0]=3 117 B11R1.91 O=C(O)CCC1=CC=CC=C1 8185 [1,0,0,0,1,0|1,0,0]=3 118 B11R1.91 O=C(O)CCC1=CC=CN=C1 8701 [1,0,0,0,1,0|2,0,0]=4 119 B11R1.91 O=[N+]([O-])CCC1=CC=CC=C1 36133 [1,0,0,0,1,0|2,0,0]=4 120 B11R1.25 COC(=O)CCC1=CC=CS1 16785 [0,0,0,0,2,0|2,0,0]=4 121 B11R1.40 CCC(=O)NC1=CC=CC=C1 3338 [0,0,0,0,2,0|1,0,0]=3 122 B11R1.40 CNC(=O)OC1=CC=CC=C1 35857 [0,0,0,0,2,0|1,0,0]=3 123 B11R1.40 COC(=O)CC1=CC=CN=C1 13725 [0,0,0,0,2,0|2,0,0]=4 124 B11R1.40 COC(=O)CC1=CC=NC=C1 18851 [0,0,0,0,2,0|2,0,0]=4 125 B11R1.40 COC(=O)CC1=NC=CC=C1 17624 [0,0,0,0,2,0|2,0,0]=4 126 B11R1.40 O=C(CF)NC1=CC=CC=C1 3369 [0,0,0,0,2,0|2,0,0]=4 127 B15R1.962 COC(=O)CCCNCC1=CC=CC=C1 27585 [0,0,0,0,0,2|2,0,0]=4