0 B10R1.17 CCOCc1ccccc1 T36790 [0,0,0,0,0,0|2,0,2]=4 1 B10R1.17 NNCCc1ccccc1 T12441 [0,0,0,0,0,0|2,0,2]=4 2 B10R1.17 NNCCc1ccccc1 T50010 [0,0,0,0,0,0|2,0,2]=4 3 B10R1.17 O=C/C=C/c1ccccc1 T3S1553 [0,0,0,0,0,0|0,0,0]=0 4 B10R1.17 O=CC=Cc1ccccc1 T4S1551 [0,0,0,0,0,0|0,0,0]=0 5 B10R1.17 O=CCCc1ccccc1 T20312 [0,0,0,0,0,0|0,0,2]=2 6 B10R1.17 OC/C=C/c1ccccc1 TN2982 [0,0,0,0,0,0|0,0,2]=2 7 B10R1.17 OCC=Cc1ccccc1 T5S1550 [0,0,0,0,0,0|0,0,2]=2 8 B10R1.17 OCCCc1ccccc1 T3754 [0,0,0,0,0,0|0,0,4]=4 9 B10R1.17 OCCOc1ccccc1 T20293 [0,0,0,0,0,0|1,0,3]=4 10 B10R1.17 S=C=NCc1ccccc1 T1082 [0,0,0,0,0,0|1,1,2]=4 11 B9R1.8 CCOc1ccccc1 T19753 [1,0,0,0,0,0|1,0,2]=4 12 B9R1.8 CNCc1ccccc1 T8016 [1,0,0,0,0,0|1,0,2]=4 13 B9R1.8 NCCc1ccccc1 T2935 [1,0,0,0,0,0|1,0,2]=4 14 B9R1.8 NCCc1ccccc1 T7433 [1,0,0,0,0,0|1,0,2]=4 15 B9R1.8 O/N=C/c1ccccc1 T20350 [1,0,0,0,0,0|1,0,1]=3 16 B9R1.8 O=CCc1ccccc1 TCS1857 [1,0,0,0,0,0|0,0,1]=2 17 B9R1.8 OCCc1ccccc1 T0011 [1,0,0,0,0,0|0,0,3]=4 18 B11R1.1 OCC=Cc1ccc(O)cc1 TN2028 [0,1,0,0,0,0|0,0,2]=3 19 B11R1.16 CC(/C=N/O)c1ccccc1 T29369 [0,1,0,0,0,0|1,0,2]=4 20 B11R1.16 CCCC(=O)c1ccccc1 T20324 [0,1,0,0,0,0|1,0,2]=4 21 B11R1.16 CCOC(=O)c1ccccc1 TN4020 [0,1,0,0,0,0|2,0,1]=4 22 B11R1.16 ClCCC(=O)c1ccccc1 T1342 [0,1,0,0,0,0|1,0,2]=4 23 B11R1.17 Oc1ccccc1/C=C/C=O TN2857 [0,1,0,0,0,0|0,0,0]=1 24 B11R1.17 Oc1ccccc1C=CC=O TN6938 [0,1,0,0,0,0|0,0,0]=1 25 B11R1.40 C/C(C=O)=C/c1ccccc1 T29898 [0,1,0,0,0,0|0,0,0]=1 26 B11R1.40 C=CC(Nc1ccccc1)=O T9322 [0,1,0,0,0,0|2,0,0]=3 27 B11R1.91 CC(=O)/C=C/c1ccccc1 TCS1554 [0,1,0,0,0,0|0,0,0]=1 28 B11R1.91 CC(=O)C=Cc1ccccc1 TN6993 [0,1,0,0,0,0|0,0,0]=1 29 B11R1.91 CC(=O)CCc1ccccc1 TCS1709 [0,1,0,0,0,0|0,0,2]=3 30 B11R1.91 CC(=O)COc1ccccc1 T25944 [0,1,0,0,0,0|1,0,1]=3 31 B11R1.91 CC(=O)NCc1ccccc1 T5924 [0,1,0,0,0,0|1,0,1]=3 32 B11R1.91 CC(=O)OCc1ccccc1 T5615 [0,1,0,0,0,0|1,0,1]=3 33 B11R1.91 CC(C)=NNc1ccccc1 T29585 [0,1,0,0,0,0|3,0,0]=4 34 B11R1.91 NC(=O)NCc1ccccc1 T21213 [0,1,0,0,0,0|1,0,1]=3 35 B11R1.91 NC(=O)N[Hg]c1ccccc1 T28402 [0,1,0,0,0,0|2,0,0]=3 36 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T13669 [0,1,0,0,0,0|0,0,0]=1 37 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T20050 [0,1,0,0,0,0|0,0,0]=1 38 B11R1.91 OC(=O)/C=C/c1ccccc1 T2740 [0,1,0,0,0,0|0,0,0]=1 39 B11R1.91 OC(=O)CCc1ccccc1 T3731 [0,1,0,0,0,0|0,0,2]=3 40 B11R1.91 OC(C=Cc1ccccc1)=O T5646 [0,1,0,0,0,0|0,0,0]=1 41 B11R2.1 Cc1c[nH]c2ccccc12 T5281 [0,0,0,1,0,0|2,0,0]=3 42 B11R2.1 O=C1CCc2ccccc12 T0564 [0,0,0,1,0,0|0,0,2]=3 43 B8R1.2 NCc1ccccc1 TN3497 [2,0,0,0,0,0|1,0,1]=4 44 B8R1.2 O=Cc1ccccc1 TWO2659 [2,0,0,0,0,0|0,0,0]=2 45 B8R1.2 OCc1ccccc1 T0732 [2,0,0,0,0,0|0,0,2]=4 46 B10R1.4 O/N=C/c1ccccc1O T20346 [1,1,0,0,0,0|1,0,1]=4 47 B10R1.4 Oc1ccccc1CC=C T20472 [1,1,0,0,0,0|0,0,1]=3 48 B10R1.15 C=CC(=O)c1ccccc1 T20607 [1,1,0,0,0,0|0,0,0]=2 49 B10R1.15 CNC(=O)c1ccccc1 T12150 [1,1,0,0,0,0|1,0,1]=4 50 B10R1.15 NNC(=S)c1ccccc1 T10513 [1,1,0,0,0,0|2,0,0]=4 51 B10R1.15 O=CC(=O)c1ccccc1 T38465 [1,1,0,0,0,0|0,0,0]=2 52 B10R1.15 OC(C=C)c1ccccc1 T50007 [1,1,0,0,0,0|0,0,1]=3 53 B10R1.18 C1=NC=CC=C1CC(O)=O T19128 [1,1,0,0,0,0|1,0,1]=4 54 B10R1.18 CC(=O)Oc1ccccc1 T0650 [1,1,0,0,0,0|1,0,0]=3 55 B10R1.18 CC(=S)Nc1ccccc1 T20263 [1,1,0,0,0,0|1,0,1]=4 56 B10R1.18 OC(=O)Cc1cccnc1 T1366 [1,1,0,0,0,0|1,0,1]=4 57 B10R1.66 OC(=O)/C=C/c1c[nH]cn1 T4759 [0,1,0,0,1,0|2,0,0]=4 58 B10R1.66 OC(=O)/C=C\c1cnc[nH]1 T10824 [0,1,0,0,1,0|2,0,0]=4 59 B12R1.21 CC(=O)CCc1ccc(O)cc1 T2S0633 [0,2,0,0,0,0|0,0,2]=4 60 B12R1.21 CC(=O)OCc1ccc(C)cc1 T20468 [0,2,0,0,0,0|1,0,1]=4 61 B12R1.21 CC(=O)OCc1ccc(Cl)cc1 T33897 [0,2,0,0,0,0|1,0,1]=4 62 B12R1.21 CC1=CC=C(C=C1)\C=C\C(=O)O PDK0101 [0,2,0,0,0,0|0,0,0]=2 63 B12R1.21 NC(=O)/C=C/c1ccc(O)cc1 TN3042 [0,2,0,0,0,0|0,0,0]=2 64 B12R1.21 O=C(O)C=CC1=CC=C(O)C=C1 T7053 [0,2,0,0,0,0|0,0,0]=2 65 B12R1.21 OC(=O)/C=C/c1ccc(O)cc1 T2863 [0,2,0,0,0,0|0,0,0]=2 66 B12R1.21 OC(=O)/C=C\c1ccc(O)cc1 TN6840 [0,2,0,0,0,0|0,0,0]=2 67 B12R1.21 OC(=O)C=Cc1ccc(Cl)cc1 TN6604 [0,2,0,0,0,0|0,0,0]=2 68 B12R1.21 OC(=O)CCc1ccc(O)cc1 T2862 [0,2,0,0,0,0|0,0,2]=4 69 B12R1.21 OC(=O)COc1ccc(Cl)cc1 T30866 [0,2,0,0,0,0|1,0,1]=4 70 B12R1.71 COc1ccc(/C=C/CO)cc1 TN3049 [0,2,0,0,0,0|0,0,2]=4 71 B12R1.71 COc1ccc(C=CC=O)cc1 TN3048 [0,2,0,0,0,0|0,0,0]=2 72 B12R1.107 CC(=O)CC(=O)c1ccccc1 T20345 [0,2,0,0,0,0|0,0,1]=3 73 B12R1.107 CC(CC(O)=O)c1ccccc1 T19125 [0,2,0,0,0,0|0,0,2]=4 74 B12R1.121 COc1ccccc1C=CC=O T7452 [0,2,0,0,0,0|0,0,0]=2 75 B12R1.125 OC(=O)/C=C/c1ccccc1O T7991 [0,2,0,0,0,0|0,0,0]=2 76 B12R1.125 OC(=O)C=Cc1ccccc1Cl TN6659 [0,2,0,0,0,0|0,0,0]=2 77 B12R1.125 OC(=O)CCc1ccccc1O T4892 [0,2,0,0,0,0|0,0,2]=4 78 B12R1.226 Cc1cccc(OCC(O)=O)c1 T21217 [0,2,0,0,0,0|1,0,1]=4 79 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 T19408 [0,2,0,0,0,0|0,0,0]=2 80 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 T7453 [0,2,0,0,0,0|0,0,0]=2 81 B12R1.226 OC(=O)/C=C/c1cccc(F)c1 T21182 [0,2,0,0,0,0|0,0,0]=2 82 B12R1.226 OC(=O)CCc1cccc(O)c1 T7437 [0,2,0,0,0,0|0,0,2]=4 83 B12R1.27 CCC(=O)O[Hg]c1ccccc1 T34024 [0,2,0,0,0,0|2,0,0]=4 84 B12R1.27 COC(=O)/C=C/c1ccccc1 T5552 [0,2,0,0,0,0|0,0,0]=2 85 B12R1.27 COC(=O)C=Cc1ccccc1 TN6703 [0,2,0,0,0,0|0,0,0]=2 86 B12R1.27 COC(=O)CCc1ccccc1 T9513 [0,2,0,0,0,0|0,0,2]=4 87 B12R1.252 CC(=O)OCCc1ccccc1 TN6877 [0,2,0,0,0,0|0,0,2]=4 88 B12R1.252 OC(=O)CCCc1ccccc1 T5886 [0,2,0,0,0,0|0,0,2]=4 89 B12R1.252 [O-]C(=O)CCCc1ccccc1 T1535 [0,2,0,0,0,0|0,0,2]=4 90 B12R1.43 C(=O)([C@H](N)Cc1ccccc1)O T0689 [0,2,0,0,0,0|0,0,2]=4 91 B12R1.43 C/C(=C\c1ccccc1)[N+]([O-])=O T29310 [0,2,0,0,0,0|1,0,0]=3 92 B12R1.43 N[C@@H](Cc1ccccc1)C(O)=O TN1592 [0,2,0,0,0,0|0,0,2]=4 93 B12R1.43 OC(=O)C(=O)Cc1ccccc1 T5251 [0,2,0,0,0,0|0,0,1]=3 94 B12R1.43 OC(=O)C(=O)Nc1ccccc1 T33837 [0,2,0,0,0,0|1,0,0]=3 95 B12R1.43 OC(Cc1ccccc1)C(O)=O T4455 [0,2,0,0,0,0|0,0,2]=4 96 B12R1.43 O[C@@H](Cc1ccccc1)C(O)=O T5290 [0,2,0,0,0,0|0,0,2]=4 97 B12R1.43 O[C@H](Cc1ccccc1)C(O)=O T5274 [0,2,0,0,0,0|0,0,2]=4 98 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(O)=O T40376 [0,2,0,0,0,0|0,0,2]=4 99 B12R1.43 [O-]C(=O)C(=O)Cc1ccccc1 T4891 [0,2,0,0,0,0|0,0,1]=3 100 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N T3377 [0,2,0,0,0,0|0,0,2]=4 101 B10R1.172 CCc1cccc(C=C)c1 T34728 [0,0,1,1,0,0|1,0,1]=4 102 B10R1.172 CCc1cccc(C=O)c1 T21173 [0,0,1,1,0,0|0,0,2]=4 103 B10R1.172 O=Cc1cccc(c1)C#N T21188 [0,0,1,1,0,0|1,0,1]=4 104 B10R2.7 c1[nH]nc2ccccc12 T2192 [1,0,0,1,0,0|2,0,0]=4 105 B10R2.7 c1cc2ccccc2[nH]1 T4799 [1,0,0,1,0,0|1,0,0]=3 106 B12R2.24 Clc1ccc2ccccc2c1 T20317 [0,1,0,1,0,0|1,0,0]=3 107 B12R2.24 O=C1CCc2ccccc2C1 T0660 [0,1,0,1,0,0|0,0,2]=4 108 B12R2.24 O=C1CCc2ccccc2O1 T2S0300 [0,1,0,1,0,0|0,0,2]=4 109 B12R2.24 O=c1ccc2ccccc2o1 T0775 [0,1,0,1,0,0|0,0,0]=2 110 B12R2.24 Oc1ccc2ccccc2c1 T0671 [0,1,0,1,0,0|0,0,1]=3 111 B12R2.2 c1ccn(c1)-c2ccccc2 T20373 [0,1,0,1,0,0|1,0,0]=3 112 B12R2.1081 Brc1cccc2ccccc12 T29891 [0,1,0,1,0,0|1,0,0]=3 113 B12R2.1081 Fc1cccc2ccccc12 T0541 [0,1,0,1,0,0|1,0,0]=3 114 B12R2.1081 Oc1cccc2ccccc12 T10023 [0,1,0,1,0,0|0,0,1]=3 115 B12R2.1081 Oc1cccc2cccnc12 T0404 [0,1,0,1,0,0|1,0,0]=3 116 B12R2.1081 Oc1cccc2cccnc12 T7887 [0,1,0,1,0,0|1,0,0]=3 117 B12R2.1081 Oc1ccnc2ccccc12 T4272 [0,1,0,1,0,0|0,0,1]=3 118 B12R2.1081 Oc1ncnc2ccccc12 TMO2713 [0,1,0,1,0,0|1,0,1]=4 119 B12R2.1081 Sc1cccc2ccccc12 T20404 [0,1,0,1,0,0|0,1,0]=3 120 B12R2.2028 S=C1NC(=S)c2ccccc12 T25525 [0,1,0,1,0,0|1,1,0]=4 121 B12R2.612 Clc1ccc2c(c1)s[nH]c2=O T20972 [0,1,0,1,0,0|2,0,0]=4 122 B12R2.612 Fc1ccc2c(c1)s[nH]c2=O T5601 [0,1,0,1,0,0|2,0,0]=4 123 B12R2.1 NCc1c[nH]c2ccccc12 T19373 [0,1,0,1,0,0|1,0,1]=4 124 B12R2.1 O=Cc1c[nH]c2ccccc12 T8105 [0,1,0,1,0,0|0,0,0]=2 125 B12R2.1 O=Cc1coc2ccccc12 T7973 [0,1,0,1,0,0|0,0,0]=2 126 B12R2.1 OCc1c[nH]c2ccccc12 T2947 [0,1,0,1,0,0|0,0,2]=4 127 B12R2.18 O=C1Nc2ccccc2C1=O T6862 [0,1,0,1,0,0|1,0,0]=3