0 B10R1.17 CCOCc1ccccc1 T36790 [0,0,0,0,0,0|1,0,1]=2 1 B10R1.17 CNCCc1ccccn1 T0246 [0,0,0,0,0,0|4,0,0]=4 2 B10R1.17 CNCCc1ccccn1 T0246L [0,0,0,0,0,0|4,0,0]=4 3 B10R1.17 CNCCc1ccccn1 T4195 [0,0,0,0,0,0|4,0,0]=4 4 B10R1.17 NNCCc1ccccc1 T12441 [0,0,0,0,0,0|3,0,0]=3 5 B10R1.17 NNCCc1ccccc1 T50010 [0,0,0,0,0,0|3,0,0]=3 6 B10R1.17 O=C/C=C/c1ccccc1 T3S1553 [0,0,0,0,0,0|1,0,1]=2 7 B10R1.17 O=CC=Cc1ccccc1 T4S1551 [0,0,0,0,0,0|1,0,1]=2 8 B10R1.17 O=CCCc1ccccc1 T20312 [0,0,0,0,0,0|1,0,0]=1 9 B10R1.17 OC/C=C/c1ccccc1 TN2982 [0,0,0,0,0,0|1,0,3]=4 10 B10R1.17 OCC=Cc1ccccc1 T5S1550 [0,0,0,0,0,0|1,0,3]=4 11 B10R1.17 OCCCc1ccccc1 T3754 [0,0,0,0,0,0|1,0,2]=3 12 B10R1.17 OCCOc1ccccc1 T20293 [0,0,0,0,0,0|2,0,2]=4 13 B10R1.17 S=C=NCc1ccccc1 T1082 [0,0,0,0,0,0|1,1,1]=3 14 B9R1.8 CCOc1ccccc1 T19753 [1,0,0,0,0,0|1,0,1]=3 15 B9R1.8 CNCc1ccccc1 T8016 [1,0,0,0,0,0|1,0,1]=3 16 B9R1.8 NCCc1ccccc1 T2935 [1,0,0,0,0,0|1,0,1]=3 17 B9R1.8 NCCc1ccccc1 T7433 [1,0,0,0,0,0|1,0,1]=3 18 B9R1.8 NCCc1ccccn1 T22501 [1,0,0,0,0,0|2,0,1]=4 19 B9R1.8 O/N=C/c1ccccc1 T20350 [1,0,0,0,0,0|1,0,2]=4 20 B9R1.8 O=CCc1ccccc1 TCS1857 [1,0,0,0,0,0|0,0,0]=1 21 B9R1.8 OCCc1ccccc1 T0011 [1,0,0,0,0,0|0,0,2]=3 22 B9R1.8 OCCc1ccccn1 T0658 [1,0,0,0,0,0|1,0,2]=4 23 B11R1.1 CCOCc1ccc(O)cc1 TN3029 [0,1,0,0,0,0|1,0,1]=3 24 B11R1.1 COCCc1ccc(O)cc1 T0635 [0,1,0,0,0,0|3,0,0]=4 25 B11R1.1 OCCCc1ccc(O)cc1 T3738 [0,1,0,0,0,0|1,0,2]=4 26 B11R1.16 CC(/C=N/O)c1ccccc1 T29369 [0,1,0,0,0,0|2,0,1]=4 27 B11R1.16 CC(N=C=S)c1ccccc1 T27188 [0,1,0,0,0,0|1,1,1]=4 28 B11R1.16 CCOC(=O)c1ccccc1 TN4020 [0,1,0,0,0,0|1,0,2]=4 29 B11R1.16 C[C@@H](C1=CC=CC=C1)N=C=S T27793 [0,1,0,0,0,0|1,1,1]=4 30 B11R1.16 C[C@H](C1=CC=CC=C1)N=C=S T19758 [0,1,0,0,0,0|1,1,1]=4 31 B11R1.17 Oc1ccccc1/C=C/C=O TN2857 [0,1,0,0,0,0|1,0,1]=3 32 B11R1.17 Oc1ccccc1C=CC=O TN6938 [0,1,0,0,0,0|1,0,1]=3 33 B11R1.24 CNCCc1cccc(O)c1 T34003 [0,1,0,0,0,0|3,0,0]=4 34 B11R1.28 OCCCCc1ccccc1 T20370 [0,1,0,0,0,0|1,0,2]=4 35 B11R1.28 OCCOCc1ccccc1 T14013 [0,1,0,0,0,0|0,0,2]=3 36 B11R1.28 S=C=NCCc1ccccc1 T19687 [0,1,0,0,0,0|1,1,1]=4 37 B11R1.40 C/C(C=O)=C/c1ccccc1 T29898 [0,1,0,0,0,0|1,0,1]=3 38 B11R1.40 C=CC(Nc1ccccc1)=O T9322 [0,1,0,0,0,0|3,0,0]=4 39 B11R1.40 CC(Cc1ccccc1)NN T24631 [0,1,0,0,0,0|3,0,0]=4 40 B11R1.91 CC(=O)/C=C/c1ccccc1 TCS1554 [0,1,0,0,0,0|1,0,1]=3 41 B11R1.91 CC(=O)C=Cc1ccccc1 TN6993 [0,1,0,0,0,0|1,0,1]=3 42 B11R1.91 CC(=O)CCc1ccccc1 TCS1709 [0,1,0,0,0,0|1,0,0]=2 43 B11R1.91 CC(=O)COc1ccccc1 T25944 [0,1,0,0,0,0|2,0,0]=3 44 B11R1.91 CC(=O)NCc1ccccc1 T5924 [0,1,0,0,0,0|1,0,0]=2 45 B11R1.91 CC(=O)OCc1ccccc1 T5615 [0,1,0,0,0,0|0,0,0]=1 46 B11R1.91 CC(C)=NNc1ccccc1 T29585 [0,1,0,0,0,0|3,0,0]=4 47 B11R1.91 NC(=O)NCc1ccccc1 T21213 [0,1,0,0,0,0|1,0,0]=2 48 B11R1.91 NC(=O)N[Hg]c1ccccc1 T28402 [0,1,0,0,0,0|2,0,0]=3 49 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T13669 [0,1,0,0,0,0|1,0,1]=3 50 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T20050 [0,1,0,0,0,0|1,0,1]=3 51 B11R1.91 OC(=O)/C=C/c1ccccc1 T2740 [0,1,0,0,0,0|1,0,1]=3 52 B11R1.91 OC(=O)CCc1ccccc1 T3731 [0,1,0,0,0,0|1,0,0]=2 53 B11R1.91 OC(C=Cc1ccccc1)=O T5646 [0,1,0,0,0,0|1,0,1]=3 54 B11R2.1 Cc1c[nH]c2ccccc12 T5281 [0,0,0,1,0,0|3,0,0]=4 55 B11R2.1 O=C1CCc2ccccc12 T0564 [0,0,0,1,0,0|1,0,0]=2 56 B11R2.1 [O-][n+]1onc2ccccc12 T7977 [0,0,0,1,0,0|2,0,1]=4 57 B11R2.4 N[C@@H]1C[C@H]1c2ccccc2 T1025 [0,0,0,1,0,0|2,0,1]=4 58 B11R2.4 N[C@@H]1C[C@H]1c2ccccc2 T7942 [0,0,0,1,0,0|2,0,1]=4 59 B11R2.20 C1SSCc2ccccc12 T12696 [0,0,0,1,0,0|2,1,0]=4 60 B8R1.2 NCc1ccccc1 TN3497 [2,0,0,0,0,0|1,0,0]=3 61 B8R1.2 NCc1cccnc1 T1581 [2,0,0,0,0,0|2,0,0]=4 62 B8R1.2 O=Cc1ccccc1 TWO2659 [2,0,0,0,0,0|0,0,0]=2 63 B8R1.2 OCc1ccccc1 T0732 [2,0,0,0,0,0|0,0,0]=2 64 B8R1.2 OCc1ccccn1 T1112 [2,0,0,0,0,0|1,0,0]=3 65 B8R1.2 OCc1cccnc1 T1299 [2,0,0,0,0,0|1,0,0]=3 66 B10R1.1 NCCC1=CC=C(O)C=C1 T0307 [1,1,0,0,0,0|1,0,1]=4 67 B10R1.1 NCCc1ccc(O)cc1 T7851 [1,1,0,0,0,0|1,0,1]=4 68 B10R1.1 OCCc1ccc(O)cc1 T2861 [1,1,0,0,0,0|0,0,2]=4 69 B10R1.1 Oc1ccc(CC#N)cc1 Fr16745 [1,1,0,0,0,0|1,0,1]=4 70 B10R1.1 c1cc(ccc1CCN)O T3095 [1,1,0,0,0,0|1,0,1]=4 71 B10R1.4 CCOc1ccccc1Br T20308 [1,1,0,0,0,0|1,0,1]=4 72 B10R1.4 CSCc1ccccc1O T33357 [1,1,0,0,0,0|0,1,1]=4 73 B10R1.4 Oc1ccccc1CC=C T20472 [1,1,0,0,0,0|1,0,0]=3 74 B10R1.10 CCOc1cccc(O)c1 T20297 [1,1,0,0,0,0|1,0,1]=4 75 B10R1.10 Cc1cccc(CC#N)c1 T33456 [1,1,0,0,0,0|1,0,1]=4 76 B10R1.10 NCCc1cccc(O)c1 T11937 [1,1,0,0,0,0|1,0,1]=4 77 B10R1.10 NCCc1cccc(O)c1 T11937L [1,1,0,0,0,0|1,0,1]=4 78 B10R1.10 NNCc1cccc(O)c1 T29406 [1,1,0,0,0,0|2,0,0]=4 79 B10R1.15 C=CC(=O)c1ccccc1 T20607 [1,1,0,0,0,0|1,0,1]=4 80 B10R1.15 CC(NN)c1ccccc1 T33268 [1,1,0,0,0,0|2,0,0]=4 81 B10R1.15 N#C[C@@H](c1ccccc1)O T9158 [1,1,0,0,0,0|1,0,1]=4 82 B10R1.15 NCC(O)c1ccccc1 T4873 [1,1,0,0,0,0|1,0,1]=4 83 B10R1.15 O=CC(=O)c1ccccc1 T38465 [1,1,0,0,0,0|0,0,1]=3 84 B10R1.15 OC(C=C)c1ccccc1 T50007 [1,1,0,0,0,0|1,0,0]=3 85 B10R1.15 OCC(O)c1ccccc1 T1346 [1,1,0,0,0,0|0,0,2]=4 86 B10R1.18 C1=NC=CC=C1CC(O)=O T19128 [1,1,0,0,0,0|1,0,0]=3 87 B10R1.18 CC(=O)Oc1ccccc1 T0650 [1,1,0,0,0,0|0,0,0]=2 88 B10R1.18 CC(=S)Nc1ccccc1 T20263 [1,1,0,0,0,0|1,1,0]=4 89 B10R1.18 CC(N)Cc1ccccc1 T25082 [1,1,0,0,0,0|1,0,1]=4 90 B10R1.18 C[C@H](N)Cc1ccccc1 T31405L2 [1,1,0,0,0,0|1,0,1]=4 91 B10R1.18 OC(=O)Cc1cccnc1 T1366 [1,1,0,0,0,0|1,0,0]=3 92 B10R1.66 CC(=O)OCc1ccco1 T8088 [0,1,0,0,1,0|1,0,0]=3 93 B10R1.66 OC(=O)CCc1ccc[nH]1 T21185 [0,1,0,0,1,0|2,0,0]=4 94 B12R1.21 CC(=O)CCc1ccc(O)cc1 T2S0633 [0,2,0,0,0,0|1,0,0]=3 95 B12R1.21 CC(=O)NCc1ccc(Cl)nc1 T37196 [0,2,0,0,0,0|2,0,0]=4 96 B12R1.21 CC(=O)OCc1ccc(C)cc1 T20468 [0,2,0,0,0,0|0,0,0]=2 97 B12R1.21 CC(=O)OCc1ccc(Cl)cc1 T33897 [0,2,0,0,0,0|0,0,0]=2 98 B12R1.21 CC1=CC=C(C=C1)\C=C\C(=O)O PDK0101 [0,2,0,0,0,0|1,0,1]=4 99 B12R1.21 NC(=N)SCc1ccc(Cl)cc1 T24494 [0,2,0,0,0,0|1,1,0]=4 100 B12R1.21 NC(=O)/C=C/c1ccc(O)cc1 TN3042 [0,2,0,0,0,0|1,0,1]=4 101 B12R1.21 O=C(O)C=CC1=CC=C(O)C=C1 T7053 [0,2,0,0,0,0|1,0,1]=4 102 B12R1.21 OC(=O)/C=C/c1ccc(O)cc1 T2863 [0,2,0,0,0,0|1,0,1]=4 103 B12R1.21 OC(=O)/C=C\c1ccc(O)cc1 TN6840 [0,2,0,0,0,0|1,0,1]=4 104 B12R1.21 OC(=O)C=Cc1ccc(Cl)cc1 TN6604 [0,2,0,0,0,0|1,0,1]=4 105 B12R1.21 OC(=O)CCc1ccc(O)cc1 T2862 [0,2,0,0,0,0|1,0,0]=3 106 B12R1.21 OC(=O)COc1ccc(Cl)cc1 T30866 [0,2,0,0,0,0|2,0,0]=4 107 B12R1.71 COc1ccc(C=CC=O)cc1 TN3048 [0,2,0,0,0,0|1,0,1]=4 108 B12R1.107 CC(=O)CC(=O)c1ccccc1 T20345 [0,2,0,0,0,0|1,0,1]=4 109 B12R1.107 CC(CC(O)=O)c1ccccc1 T19125 [0,2,0,0,0,0|1,0,0]=3 110 B12R1.121 COc1ccccc1C=CC=O T7452 [0,2,0,0,0,0|1,0,1]=4 111 B12R1.125 OC(=O)/C=C/c1ccccc1O T7991 [0,2,0,0,0,0|1,0,1]=4 112 B12R1.125 OC(=O)C=Cc1ccccc1Cl TN6659 [0,2,0,0,0,0|1,0,1]=4 113 B12R1.125 OC(=O)CCc1ccccc1O T4892 [0,2,0,0,0,0|1,0,0]=3 114 B12R1.226 Cc1cccc(OCC(O)=O)c1 T21217 [0,2,0,0,0,0|2,0,0]=4 115 B12R1.226 NC(=N)NCc1cccc([123I])c1 T32166 [0,2,0,0,0,0|2,0,0]=4 116 B12R1.226 NC(N)=NCc1cccc(I)c1 T15588L [0,2,0,0,0,0|2,0,0]=4 117 B12R1.226 NC(NCC1=CC=CC(I)=C1)=N T15588 [0,2,0,0,0,0|2,0,0]=4 118 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 T19408 [0,2,0,0,0,0|1,0,1]=4 119 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 T7453 [0,2,0,0,0,0|1,0,1]=4 120 B12R1.226 OC(=O)/C=C/c1cccc(F)c1 T21182 [0,2,0,0,0,0|1,0,1]=4 121 B12R1.226 OC(=O)CCc1cccc(O)c1 T7437 [0,2,0,0,0,0|1,0,0]=3 122 B12R1.27 CCC(=O)O[Hg]c1ccccc1 T34024 [0,2,0,0,0,0|1,0,0]=3 123 B12R1.27 COC(=O)/C=C/c1ccccc1 T5552 [0,2,0,0,0,0|1,0,1]=4 124 B12R1.27 COC(=O)C=Cc1ccccc1 TN6703 [0,2,0,0,0,0|1,0,1]=4 125 B12R1.27 COC(=O)CCc1ccccc1 T9513 [0,2,0,0,0,0|1,0,0]=3 126 B12R1.32 CCOC(=O)Cc1ccccc1 T19317 [0,2,0,0,0,0|1,0,1]=4 127 B12R1.32 NC(CC=C)Cc1ccccc1 T25044 [0,2,0,0,0,0|2,0,0]=4 128 B12R1.252 CC(=O)OCCc1ccccc1 TN6877 [0,2,0,0,0,0|0,0,0]=2 129 B12R1.252 OC(=O)CCCc1ccccc1 T5886 [0,2,0,0,0,0|1,0,0]=3 130 B12R1.252 [O-]C(=O)CCCc1ccccc1 T1535 [0,2,0,0,0,0|1,0,0]=3 131 B12R1.43 C(=O)([C@H](N)Cc1ccccc1)O T0689 [0,2,0,0,0,0|1,0,0]=3 132 B12R1.43 N[C@@H](Cc1ccccc1)C(O)=O TN1592 [0,2,0,0,0,0|1,0,0]=3 133 B12R1.43 OC(=O)C(=O)Cc1ccccc1 T5251 [0,2,0,0,0,0|1,0,0]=3 134 B12R1.43 OC(=O)C(=O)Nc1ccccc1 T33837 [0,2,0,0,0,0|2,0,0]=4 135 B12R1.43 OC(Cc1ccccc1)C(O)=O T4455 [0,2,0,0,0,0|1,0,0]=3 136 B12R1.43 O[C@@H](Cc1ccccc1)C(O)=O T5290 [0,2,0,0,0,0|1,0,0]=3 137 B12R1.43 O[C@H](Cc1ccccc1)C(O)=O T5274 [0,2,0,0,0,0|1,0,0]=3 138 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(O)=O T40376 [0,2,0,0,0,0|1,0,0]=3 139 B12R1.43 [O-]C(=O)C(=O)Cc1ccccc1 T4891 [0,2,0,0,0,0|1,0,0]=3 140 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N T3377 [0,2,0,0,0,0|1,0,0]=3 141 B10R2.7 C1Cc2ccccc2O1 Fr14127 [1,0,0,1,0,0|0,0,2]=4 142 B10R2.7 c1[nH]nc2ccccc12 T2192 [1,0,0,1,0,0|2,0,0]=4 143 B10R2.7 c1cc2ccccc2[nH]1 T4799 [1,0,0,1,0,0|1,0,1]=4 144 B12R2.24 O=C1CCc2ccccc2C1 T0660 [0,1,0,1,0,0|1,0,0]=3 145 B12R2.24 O=C1CCc2ccccc2O1 T2S0300 [0,1,0,1,0,0|1,0,0]=3 146 B12R2.24 O=c1ccc2ccccc2o1 T0775 [0,1,0,1,0,0|1,0,1]=4 147 B12R2.612 Clc1ccc2c(c1)s[nH]c2=O T20972 [0,1,0,1,0,0|2,0,0]=4 148 B12R2.612 Fc1ccc2c(c1)s[nH]c2=O T5601 [0,1,0,1,0,0|2,0,0]=4 149 B12R2.612 OB1OCc2cc(Cl)ccc12 T4040 [0,1,0,1,0,0|1,0,1]=4 150 B12R2.612 OB1OCc2cc(F)ccc12 T3349 [0,1,0,1,0,0|1,0,1]=4 151 B12R2.1 O=Cc1c[nH]c2ccccc12 T8105 [0,1,0,1,0,0|1,0,1]=4 152 B12R2.1 O=Cc1coc2ccccc12 T7973 [0,1,0,1,0,0|1,0,1]=4 153 B12R2.18 O=C1Nc2ccccc2C1=O T6862 [0,1,0,1,0,0|2,0,0]=4