0 B12R1.32 CN(CCN)CC1=CC=CC=C1 23917 [0,0,0,0,0,0|3,0,1]=4 1 B11R1.28 CCCCCC1=CC=CC=C1 16788 [1,0,0,0,0,0|2,0,1]=4 2 B11R1.28 O=C=NCCC1=CC=CC=C1 12396 [1,0,0,0,0,0|0,0,2]=3 3 B11R1.28 OCCCCC1=CC=CC=C1 3100 [1,0,0,0,0,0|1,0,2]=4 4 B11R1.40 C#CC(O)CC1=CC=CC=C1 35257 [1,0,0,0,0,0|2,0,1]=4 5 B11R1.40 C#C[C@H](O)CC1=CC=CC=C1 35256 [1,0,0,0,0,0|2,0,1]=4 6 B11R1.40 N#CC(O)CC1=CC=CC=C1 25761 [1,0,0,0,0,0|2,0,1]=4 7 B11R1.40 N#C[C@@H](O)CC1=CC=CC=C1 17479 [1,0,0,0,0,0|2,0,1]=4 8 B11R1.40 NC(CO)CC1=CC=CC=C1 30327 [1,0,0,0,0,0|1,0,2]=4 9 B11R1.40 N[C@@H](CO)Cc1ccccc1 6909 [1,0,0,0,0,0|1,0,2]=4 10 B11R1.40 N[C@H](CO)CC1=CC=CC=C1 5724 [1,0,0,0,0,0|1,0,2]=4 11 B13R1.348 CC(=O)CC(=O)CC1=CC=CC=C1 35734 [0,1,0,0,0,0|2,0,1]=4 12 B13R1.348 CC(=O)\C=C(/C)NC1=CC=CC=C1 12811 [0,1,0,0,0,0|2,0,1]=4 13 B13R1.348 N[C@@H](CC(=O)O)CC1=CC=CC=C1 24324 [0,1,0,0,0,0|2,0,0]=3 14 B13R1.348 N[C@H](CC(=O)O)CC1=CC=CC=C1 13855 [0,1,0,0,0,0|2,0,0]=3 15 B13R2.135 CC1=C(C=O)C2=CC=CC=C2N1 7437 [0,0,0,1,0,0|2,0,1]=4 16 B11R1.16 C[C@@H](N=C=O)c1ccccc1 8096 [0,0,0,0,1,0|0,0,2]=3 17 B11R1.16 C[C@H](N=C=O)C1=CC=CC=C1 8097 [0,0,0,0,1,0|0,0,2]=3 18 B13R1.42 C=CNC(=O)OCC1=CC=CC=C1 20207 [0,0,0,0,0,1|2,0,1]=4 19 B10R1.17 BrCCCC1=CC=CC=C1 3832 [2,0,0,0,0,0|1,0,1]=4 20 B10R1.17 C=CCOC1=CC=CC=C1 29359 [2,0,0,0,0,0|2,0,0]=4 21 B10R1.17 C=COCC1=CC=CC=C1 36172 [2,0,0,0,0,0|2,0,0]=4 22 B10R1.17 CCCCC1=CC=CC=C1 13571 [2,0,0,0,0,0|1,0,1]=4 23 B10R1.17 CNCCC1=CC=NC=C1 14195 [2,0,0,0,0,0|1,0,1]=4 24 B10R1.17 NNCCC1=CC=CC=C1 16246 [2,0,0,0,0,0|1,0,0]=3 25 B10R1.17 O=C\C=C\C1=CC=CC=C1 24958 [2,0,0,0,0,0|0,0,2]=4 26 B10R1.17 OCCCC1=CC=CC=C1 15023 [2,0,0,0,0,0|0,0,2]=4 27 B10R1.18 CC(=O)CC1=CC=NC=C1 21323 [2,0,0,0,0,0|1,0,1]=4 28 B10R1.18 CC(=O)CC1=NC=CC=C1 32233 [2,0,0,0,0,0|1,0,1]=4 29 B10R1.18 CC(=O)SC1=CC=CC=C1 15324 [2,0,0,0,0,0|1,0,1]=4 30 B10R1.18 CC(C)OC1=CC=CC=C1 13188 [2,0,0,0,0,0|1,0,1]=4 31 B10R1.18 CC(O)CC1=CC=CC=C1 36130 [2,0,0,0,0,0|0,0,1]=3 32 B10R1.18 O=C(Cl)CC1=CC=CC=C1 35236 [2,0,0,0,0,0|1,0,1]=4 33 B10R1.18 O=C([O-])CC1=CC=CC=C1 20019 [2,0,0,0,0,0|1,0,1]=4 34 B10R1.18 O=[N+]([O-])CC1=CC=CC=C1 16807 [2,0,0,0,0,0|2,0,0]=4 35 B12R1.8 C=CCCNCC1=CC=CC=C1 14561 [1,1,0,0,0,0|2,0,0]=4 36 B12R1.8 O=CCCOCC1=CC=CC=C1 29295 [1,1,0,0,0,0|1,0,0]=3 37 B12R1.252 CC(=O)CCCC1=CC=CC=C1 23541 [1,1,0,0,0,0|1,0,0]=3 38 B12R1.252 CC(=O)COCC1=CC=CC=C1 16411 [1,1,0,0,0,0|2,0,0]=4 39 B12R1.252 CC(=O)NCCC1=CC=CC=C1 18566 [1,1,0,0,0,0|0,0,0]=2 40 B12R1.252 NC(=O)NOCC1=CC=CC=C1 19804 [1,1,0,0,0,0|1,0,0]=3 41 B12R1.252 O=C(Cl)COCC1=CC=CC=C1 14437 [1,1,0,0,0,0|2,0,0]=4 42 B12R1.252 O=C(O)CCSC1=CC=CC=C1 19766 [1,1,0,0,0,0|2,0,0]=4 43 B12R1.252 O=C(O)CNCC1=CC=CC=C1 23196 [1,1,0,0,0,0|2,0,0]=4 44 B12R1.252 O=C(O)COCC1=CC=CC=C1 28933 [1,1,0,0,0,0|2,0,0]=4 45 B12R1.252 O=C(O)CSCC1=CC=CC=C1 25337 [1,1,0,0,0,0|2,0,0]=4 46 B12R1.43 CC(CC1=CC=CC=C1)[N+](=O)[O-] 35813 [1,1,0,0,0,0|0,0,1]=3 47 B12R1.43 CC(NC1=CC=CC=C1)C(=O)O 16952 [1,1,0,0,0,0|1,0,0]=3 48 B12R1.43 C[C@@H](NC1=NC=CC=C1)C(=O)O 5694 [1,1,0,0,0,0|2,0,0]=4 49 B12R1.43 C\C(=C/C1=CC=CC=C1)C(=O)O 8190 [1,1,0,0,0,0|0,0,2]=4 50 B12R1.43 NC(=O)C(N)CC1=CC=CC=C1 20603 [1,1,0,0,0,0|1,0,0]=3 51 B12R1.43 NC(=O)[C@@H](N)CC1=CC=CC=C1 19011 [1,1,0,0,0,0|1,0,0]=3 52 B12R1.43 NC(CC1=CC=CC=C1)C(=O)O 2375 [1,1,0,0,0,0|1,0,0]=3 53 B12R1.43 NC(CC1=CC=CN=C1)C(=O)O 21965 [1,1,0,0,0,0|2,0,0]=4 54 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O 11004 [1,1,0,0,0,0|1,0,0]=3 55 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O 18595 [1,1,0,0,0,0|1,0,0]=3 56 B12R1.43 N[C@@H](CC1=CC=CN=C1)C(=O)O 20966 [1,1,0,0,0,0|2,0,0]=4 57 B12R1.43 N[C@@H](CC1=CC=CN=C1)C(=O)O 24900 [1,1,0,0,0,0|2,0,0]=4 58 B12R1.43 N[C@@H](CC1=CC=NC=C1)C(=O)O 20967 [1,1,0,0,0,0|2,0,0]=4 59 B12R1.43 N[C@@H](CC1=NC=CC=C1)C(=O)O 5696 [1,1,0,0,0,0|2,0,0]=4 60 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O 10975 [1,1,0,0,0,0|1,0,0]=3 61 B12R1.43 N[C@H](CC1=CC=CN=C1)C(=O)O 15910 [1,1,0,0,0,0|2,0,0]=4 62 B12R1.43 N[C@H](CC1=CC=NC=C1)C(=O)O 29810 [1,1,0,0,0,0|2,0,0]=4 63 B12R1.43 O=C(O)[C@@H](Br)CC1=CC=CC=C1 10725 [1,1,0,0,0,0|1,0,0]=3 64 B12R1.43 O=C(O)[C@@H](O)Cc1ccccc1 6413 [1,1,0,0,0,0|1,0,0]=3 65 B12R1.43 O=C(O)[C@H](O)CC1=CC=CC=C1 6414 [1,1,0,0,0,0|1,0,0]=3 66 B12R1.118 OCC(CO)CC1=CC=CC=C1 35021 [1,1,0,0,0,0|0,0,2]=4 67 B12R1.107 CC(=O)NC(C)C1=CC=CC=C1 25350 [0,1,0,0,1,0|0,0,0]=2 68 B12R1.107 CC(=O)NC(C)c1ccccc1 28161 [0,1,0,0,1,0|0,0,0]=2 69 B12R1.107 CC(C)N[C@H](C)C1=CC=CC=C1 16362 [0,1,0,0,1,0|1,0,1]=4 70 B12R1.107 NC(CC(=O)O)C1=CC=CC=C1 13889 [0,1,0,0,1,0|2,0,0]=4 71 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CC=C1 17293 [0,1,0,0,1,0|2,0,0]=4 72 B12R1.107 N[C@@H](CC(=O)O)c1ccccc1 5926 [0,1,0,0,1,0|2,0,0]=4 73 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 14014 [0,1,0,0,1,0|2,0,0]=4 74 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 5925 [0,1,0,0,1,0|2,0,0]=4 75 B12R1.107 O=C(O)CC(O)C1=CC=CC=C1 13910 [0,1,0,0,1,0|2,0,0]=4 76 B14R1.818 CC(=O)\C=C(/C)NCC1=CC=CC=C1 12813 [0,1,0,0,0,1|1,0,1]=4 77 B14R1.818 N[C@H](CCc1ccccc1)CC(=O)O 30055 [0,1,0,0,0,1|2,0,0]=4 78 B14R1.698 CC1=CC=C(C[C@H](N)CC(=O)O)C=C1 30152 [0,2,0,0,0,0|2,0,0]=4 79 B14R1.698 Cc1ccc(C[C@@H](N)CC(=O)O)cc1 30064 [0,2,0,0,0,0|2,0,0]=4 80 B14R1.698 N[C@@H](CC(=O)O)Cc1ccc(Cl)cc1 30106 [0,2,0,0,0,0|2,0,0]=4 81 B14R1.698 N[C@@H](CC(=O)O)Cc1ccc(I)cc1 30077 [0,2,0,0,0,0|2,0,0]=4 82 B14R1.698 N[C@H](CC(=O)O)CC1=CC=C(Cl)C=C1 30153 [0,2,0,0,0,0|2,0,0]=4 83 B14R1.698 N[C@H](CC(=O)O)Cc1ccc(Br)cc1 30165 [0,2,0,0,0,0|2,0,0]=4 84 B14R1.698 N[C@H](CC(=O)O)Cc1ccc(F)cc1 30147 [0,2,0,0,0,0|2,0,0]=4 85 B14R1.698 N[C@H](CC(=O)O)Cc1ccc(I)cc1 30128 [0,2,0,0,0,0|2,0,0]=4 86 B14R1.698 N[C@H](CC(=O)O)Cc1ccc(O)cc1 30126 [0,2,0,0,0,0|2,0,0]=4 87 B14R1.5978 Cc1cccc(C[C@@H](N)CC(=O)O)c1 30095 [0,2,0,0,0,0|2,0,0]=4 88 B14R1.5978 Cc1cccc(C[C@H](N)CC(=O)O)c1 30139 [0,2,0,0,0,0|2,0,0]=4 89 B14R1.5978 N[C@@H](CC(=O)O)Cc1cccc(Cl)c1 30088 [0,2,0,0,0,0|2,0,0]=4 90 B14R1.5978 N[C@@H](CC(=O)O)Cc1cccc(F)c1 30052 [0,2,0,0,0,0|2,0,0]=4 91 B14R1.5978 N[C@H](CC(=O)O)Cc1cccc(Cl)c1 30169 [0,2,0,0,0,0|2,0,0]=4 92 B14R1.5978 N[C@H](CC(=O)O)Cc1cccc(F)c1 30155 [0,2,0,0,0,0|2,0,0]=4 93 B14R1.743 COC(=O)CC(N)CC1=CC=CC=C1 25420 [0,2,0,0,0,0|2,0,0]=4 94 B14R1.425 NC(CC1=CC=CC=C1)C(O)C(=O)O 45003 [0,2,0,0,0,0|2,0,0]=4 95 B14R1.425 N[C@H](CC1=CC=CC=C1)[C@H](O)C(=O)O 36168 [0,2,0,0,0,0|2,0,0]=4 96 B14R1.337 CC1=C(C[C@@H](N)CC(=O)O)C=CC=C1 30060 [0,2,0,0,0,0|2,0,0]=4 97 B14R1.337 Cc1ccccc1C[C@H](N)CC(=O)O 30163 [0,2,0,0,0,0|2,0,0]=4 98 B14R1.337 N[C@@H](CC(=O)O)Cc1ccccc1Cl 30110 [0,2,0,0,0,0|2,0,0]=4 99 B14R1.337 N[C@H](CC(=O)O)Cc1ccccc1Cl 30082 [0,2,0,0,0,0|2,0,0]=4 100 B14R1.337 N[C@H](CC(=O)O)Cc1ccccc1F 30170 [0,2,0,0,0,0|2,0,0]=4 101 B12R2.2 C1=CC=C(C2CCNC2)C=C1 22374 [1,0,0,1,0,0|1,0,1]=4 102 B12R2.2 C1=CC=C(C2CCNC2)C=C1 30375 [1,0,0,1,0,0|1,0,1]=4 103 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 18577 [1,0,0,1,0,0|1,0,1]=4 104 B12R2.41 C1=CC2=C(C=C1)CCNCC2 17660 [1,0,0,1,0,0|1,0,1]=4 105 B12R2.41 C1=CC2=C(C=C1)CCNCC2 27339 [1,0,0,1,0,0|1,0,1]=4 106 B12R2.1081 CC1NCCC2=CC=CC=C21 13018 [1,0,0,1,0,0|1,0,1]=4 107 B12R2.1081 O=C1CCCC2=C1C=CC=N2 22315 [1,0,0,1,0,0|2,0,0]=4 108 B12R2.1081 O=C1CCCC2=C1C=CN=C2 24238 [1,0,0,1,0,0|2,0,0]=4 109 B12R2.1081 O=C1CCCC2=C1N=CC=C2 14090 [1,0,0,1,0,0|2,0,0]=4 110 B12R2.1081 O=C1CCCC2=CC=CC=C12 13786 [1,0,0,1,0,0|1,0,0]=3 111 B12R2.1081 O=C1CCNC2=CC=CC=C12 21010 [1,0,0,1,0,0|2,0,0]=4 112 B12R2.1081 O=C1CCOC2=CC=CC=C12 9708 [1,0,0,1,0,0|2,0,0]=4 113 B12R2.1081 O=C1NN=CC2=CC=CC=C12 14642 [1,0,0,1,0,0|1,0,1]=4 114 B12R2.1081 O=C1NN=CC2=CC=CC=C12 33495 [1,0,0,1,0,0|1,0,1]=4 115 B12R2.1081 O=C1OCCC2=CC=CC=C12 25692 [1,0,0,1,0,0|1,0,0]=3 116 B12R2.18 CC1CC2=CC=CC=C2C1=O 2387 [1,0,0,1,0,0|0,0,0]=2 117 B12R2.18 CC1CC2=CC=CC=C2N1N 23226 [1,0,0,1,0,0|1,0,0]=3 118 B12R2.18 CC1CC2=CC=CC=C2N1N 9485 [1,0,0,1,0,0|1,0,0]=3 119 B12R2.18 CN1NC2=CC=CC=C2C1=O 27652 [1,0,0,1,0,0|2,0,0]=4 120 B12R2.18 CN1SC2=C(C=CC=C2)C1=O 29423 [1,0,0,1,0,0|2,0,0]=4 121 B12R2.18 O=C1C2=CC=CC=C2CC1Br 8852 [1,0,0,1,0,0|1,0,0]=3 122 B12R2.32 N#CC1CC2=CC=CC=C2C1 23088 [1,0,0,1,0,0|1,0,1]=4 123 B12R2.2028 CC1CC(=O)C2=CC=CC=C21 8833 [0,0,0,1,1,0|1,0,0]=3 124 B12R2.2028 O=C1NC(=O)C2=CC=CC=C12 15713 [0,0,0,1,1,0|1,0,1]=4 125 B12R2.2028 O=C1NC(=O)C2=CC=CC=C12 35955 [0,0,0,1,1,0|1,0,1]=4 126 B12R2.2028 O=C1OC(Br)C2=CC=CC=C12 12493 [0,0,0,1,1,0|2,0,0]=4 127 B12R2.2028 O=C1OC(Cl)C2=CC=CC=C12 12453 [0,0,0,1,1,0|2,0,0]=4 128 B14R2.101 c1ccc(NC[C@@H]2CCCN2)cc1 8116 [0,0,0,1,0,1|1,0,1]=4 129 B14R2.436 O=C1CC(OCC2=CC=CC=C2)C1 25395 [0,0,0,1,0,1|1,0,0]=3 130 B14R2.6 C1=CC=C(CC2CCCCN2)C=C1 14169 [0,1,0,1,0,0|1,0,1]=4 131 B14R2.6 C1=CC=C(CC2CCCCN2)C=C1 6848 [0,1,0,1,0,0|1,0,1]=4 132 B14R2.6 C1=CC=C(CC2CCCNC2)C=C1 6850 [0,1,0,1,0,0|1,0,1]=4 133 B14R2.6 C1=CC=C(C[C@@H]2COCCN2)C=C1 11440 [0,1,0,1,0,0|0,0,2]=4 134 B14R2.6 C1=CC=C(C[C@H]2COCCN2)C=C1 11441 [0,1,0,1,0,0|0,0,2]=4 135 B14R2.6 C1=CC=C(C[C@H]2COCCN2)C=C1 17469 [0,1,0,1,0,0|0,0,2]=4 136 B14R2.19 O=C1CCN(CC2=CC=CC=C2)C1 10007 [0,1,0,1,0,0|2,0,0]=4 137 B14R2.19 O=C1N[C@@H](CC2=CC=CC=C2)CO1 6915 [0,1,0,1,0,0|0,0,0]=2 138 B14R2.19 O=C1N[C@H](CC2=CC=CC=C2)CO1 6916 [0,1,0,1,0,0|0,0,0]=2 139 B14R2.19 S=C1N[C@H](CC2=CC=CC=C2)CS1 35899 [0,1,0,1,0,0|0,1,0]=3 140 B14R2.1019 CCC1=NC2=CC=CC=C2C(=O)N1 22343 [0,1,0,1,0,0|1,0,1]=4 141 B14R2.1019 O=C1NC(CCl)=NC2=CC=CC=C12 16817 [0,1,0,1,0,0|1,0,1]=4 142 B14R2.768 O=C(O)CC1CC2=CC=CC=C2C1 16311 [0,1,0,1,0,0|1,0,0]=3 143 B14R2.8045 CC1=NC2=C(O)C=CC=C2C(=O)N1 15449 [0,1,0,1,0,0|1,0,1]=4 144 B10R1.15 CC(C#N)C1=CC=CC=C1 12511 [1,0,0,0,1,0|1,0,1]=4 145 B10R1.15 CC(CBr)C1=CC=CC=C1 3829 [1,0,0,0,1,0|1,0,1]=4 146 B10R1.15 CC(CN)C1=CC=CC=C1 16143 [1,0,0,0,1,0|1,0,1]=4 147 B10R1.15 CCC(C)C1=CC=CC=C1 28439 [1,0,0,0,1,0|1,0,1]=4 148 B10R1.15 CN[C@@H](C)C1=CC=CC=C1 18717 [1,0,0,0,1,0|0,0,1]=3 149 B10R1.15 C[C@H](CN)C1=CC=CC=C1 21084 [1,0,0,0,1,0|1,0,1]=4 150 B10R1.27 CNC(C)CC1=CC=CS1 24793 [1,0,0,0,1,0|1,0,1]=4