0 B12R1.27 CCC(=O)O[Hg]c1ccccc1 T34024 [0,0,0,0,0,0|3,0,0]=3 1 B12R1.27 COC(=O)/C=C/c1ccccc1 T5552 [0,0,0,0,0,0|0,0,0]=0 2 B12R1.27 COC(=O)C=Cc1ccccc1 TN6703 [0,0,0,0,0,0|0,0,0]=0 3 B12R1.27 COC(=O)CCc1ccccc1 T9513 [0,0,0,0,0,0|0,0,2]=2 4 B11R1.91 CC(=O)/C=C/c1ccccc1 TCS1554 [1,0,0,0,0,0|0,0,0]=1 5 B11R1.91 CC(=O)C=Cc1ccccc1 TN6993 [1,0,0,0,0,0|0,0,0]=1 6 B11R1.91 CC(=O)CCc1ccccc1 TCS1709 [1,0,0,0,0,0|0,0,2]=3 7 B11R1.91 CC(=O)COc1ccccc1 T25944 [1,0,0,0,0,0|1,0,1]=3 8 B11R1.91 CC(=O)NCc1ccccc1 T5924 [1,0,0,0,0,0|1,0,1]=3 9 B11R1.91 CC(=O)OCc1ccccc1 T5615 [1,0,0,0,0,0|1,0,1]=3 10 B11R1.91 CC(C)=NNc1ccccc1 T29585 [1,0,0,0,0,0|3,0,0]=4 11 B11R1.91 NC(=O)NCc1ccccc1 T21213 [1,0,0,0,0,0|2,0,1]=4 12 B11R1.91 NC(=O)N[Hg]c1ccccc1 T28402 [1,0,0,0,0,0|3,0,0]=4 13 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T13669 [1,0,0,0,0,0|1,0,0]=2 14 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T20050 [1,0,0,0,0,0|1,0,0]=2 15 B11R1.91 OC(=O)/C=C/c1ccccc1 T2740 [1,0,0,0,0,0|0,0,0]=1 16 B11R1.91 OC(=O)CCc1ccccc1 T3731 [1,0,0,0,0,0|0,0,2]=3 17 B11R1.91 OC(C=Cc1ccccc1)=O T5646 [1,0,0,0,0,0|0,0,0]=1 18 B13R1.14 COC(=O)/C=C/c1ccc(O)cc1 T3733 [0,1,0,0,0,0|0,0,0]=1 19 B13R1.14 COC(C=Cc1ccc(O)cc1)=O T2819 [0,1,0,0,0,0|0,0,0]=1 20 B13R1.42 CCOC(C=Cc1ccccc1)=O TN1624 [0,1,0,0,0,0|0,0,0]=1 21 B13R1.42 ClCCC(=O)NCc1ccccc1 T1249 [0,1,0,0,0,0|2,0,1]=4 22 B13R1.351 CC(O)C(=O)OCc1ccccc1 T20440 [0,1,0,0,0,0|2,0,1]=4 23 B13R2.32 O=C1C=Cc2ccccc2C1=O T20410 [0,0,0,1,0,0|2,0,0]=3 24 B13R2.57 COc1ccc2ccccc2c1 T0573 [0,0,0,1,0,0|1,0,0]=2 25 B13R2.57 N#Cc1ccc2ccccc2c1 T20261 [0,0,0,1,0,0|3,0,0]=4 26 B11R1.40 C/C(C=O)=C/c1ccccc1 T29898 [0,0,0,0,1,0|3,0,0]=4 27 B11R1.40 C=CC(Nc1ccccc1)=O T9322 [0,0,0,0,1,0|2,0,1]=4 28 B13R1.718 CCC(=O)OCCc1ccccc1 T33975 [0,0,0,0,0,1|1,0,2]=4 29 B10R1.17 O=C/C=C/c1ccccc1 T3S1553 [2,0,0,0,0,0|0,0,0]=2 30 B10R1.17 O=CC=Cc1ccccc1 T4S1551 [2,0,0,0,0,0|0,0,0]=2 31 B10R1.17 O=CCCc1ccccc1 T20312 [2,0,0,0,0,0|0,0,2]=4 32 B10R1.17 OC/C=C/c1ccccc1 TN2982 [2,0,0,0,0,0|0,0,1]=3 33 B10R1.17 OCC=Cc1ccccc1 T5S1550 [2,0,0,0,0,0|0,0,1]=3 34 B12R0.248 CCC/C=C\C=C\C=C\C(=O)OC T19110 [0,1,1,0,0,0|0,0,2]=4 35 B12R1.21 CC(=O)CCc1ccc(O)cc1 T2S0633 [1,1,0,0,0,0|0,0,2]=4 36 B12R1.21 CC(=O)OCc1ccc(C)cc1 T20468 [1,1,0,0,0,0|1,0,1]=4 37 B12R1.21 CC(=O)OCc1ccc(Cl)cc1 T33897 [1,1,0,0,0,0|1,0,1]=4 38 B12R1.21 CC1=CC=C(C=C1)\C=C\C(=O)O PDK0101 [1,1,0,0,0,0|0,0,0]=2 39 B12R1.21 NC(=O)/C=C/c1ccc(O)cc1 TN3042 [1,1,0,0,0,0|1,0,0]=3 40 B12R1.21 O=C(O)C=CC1=CC=C(O)C=C1 T7053 [1,1,0,0,0,0|0,0,0]=2 41 B12R1.21 OC(=O)/C=C/c1ccc(O)cc1 T2863 [1,1,0,0,0,0|0,0,0]=2 42 B12R1.21 OC(=O)/C=C\c1ccc(O)cc1 TN6840 [1,1,0,0,0,0|0,0,0]=2 43 B12R1.21 OC(=O)C=Cc1ccc(Cl)cc1 TN6604 [1,1,0,0,0,0|0,0,0]=2 44 B12R1.21 OC(=O)CCc1ccc(O)cc1 T2862 [1,1,0,0,0,0|0,0,2]=4 45 B12R1.21 OC(=O)COc1ccc(Cl)cc1 T30866 [1,1,0,0,0,0|1,0,1]=4 46 B12R1.43 C(=O)([C@H](N)Cc1ccccc1)O T0689 [1,1,0,0,0,0|0,0,2]=4 47 B12R1.43 C/C(=C\c1ccccc1)[N+]([O-])=O T29310 [1,1,0,0,0,0|1,0,1]=4 48 B12R1.43 N[C@@H](Cc1ccccc1)C(O)=O TN1592 [1,1,0,0,0,0|0,0,2]=4 49 B12R1.43 OC(=O)C(=O)Cc1ccccc1 T5251 [1,1,0,0,0,0|0,0,1]=3 50 B12R1.43 OC(=O)C(=O)Nc1ccccc1 T33837 [1,1,0,0,0,0|1,0,0]=3 51 B12R1.43 OC(Cc1ccccc1)C(O)=O T4455 [1,1,0,0,0,0|0,0,2]=4 52 B12R1.43 O[C@@H](Cc1ccccc1)C(O)=O T5290 [1,1,0,0,0,0|0,0,2]=4 53 B12R1.43 O[C@H](Cc1ccccc1)C(O)=O T5274 [1,1,0,0,0,0|0,0,2]=4 54 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(O)=O T40376 [1,1,0,0,0,0|0,0,2]=4 55 B12R1.43 [O-]C(=O)C(=O)Cc1ccccc1 T4891 [1,1,0,0,0,0|0,0,2]=4 56 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N T3377 [1,1,0,0,0,0|0,0,2]=4 57 B12R1.107 CC(=O)CC(=O)c1ccccc1 T20345 [1,1,0,0,0,0|0,0,1]=3 58 B12R1.107 CC(CC(O)=O)c1ccccc1 T19125 [1,1,0,0,0,0|0,0,2]=4 59 B12R1.125 OC(=O)/C=C/c1ccccc1O T7991 [1,1,0,0,0,0|0,0,0]=2 60 B12R1.125 OC(=O)C=Cc1ccccc1Cl TN6659 [1,1,0,0,0,0|0,0,0]=2 61 B12R1.125 OC(=O)CCc1ccccc1O T4892 [1,1,0,0,0,0|0,0,2]=4 62 B12R1.226 Cc1cccc(OCC(O)=O)c1 T21217 [1,1,0,0,0,0|1,0,1]=4 63 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 T19408 [1,1,0,0,0,0|0,0,0]=2 64 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 T7453 [1,1,0,0,0,0|0,0,0]=2 65 B12R1.226 OC(=O)/C=C/c1cccc(F)c1 T21182 [1,1,0,0,0,0|0,0,0]=2 66 B12R1.226 OC(=O)CCc1cccc(O)c1 T7437 [1,1,0,0,0,0|0,0,2]=4 67 B12R1.49 CCC(=O)Nc1ccc(O)cc1 T19140 [0,1,0,0,1,0|2,0,0]=4 68 B12R1.49 COC(=O)Cc1ccc(O)cc1 TN1436 [0,1,0,0,1,0|0,0,1]=3 69 B12R1.50 CCC(=O)Nc1cccc(O)c1 T34153 [0,1,0,0,1,0|2,0,0]=4 70 B12R1.50 CNC(=O)Oc1cccc(C)c1 T21216 [0,1,0,0,1,0|2,0,0]=4 71 B12R1.50 CSC(=O)Nc1cccc(O)c1 T30736 [0,1,0,0,1,0|1,1,0]=4 72 B14R1.5 COC(=O)CCc1ccc(OC)cc1 TN4528 [0,2,0,0,0,0|0,0,2]=4 73 B14R1.134 COC(=O)C(Cl)Cc1ccc(Cl)cc1 T30893 [0,2,0,0,0,0|0,0,2]=4 74 B14R1.134 COC(=O)C(O)Cc1ccc(O)cc1 TN4552 [0,2,0,0,0,0|0,0,2]=4 75 B14R1.134 COC(=O)[C@@H](N)Cc1ccc(Cl)cc1 T41143 [0,2,0,0,0,0|0,0,2]=4 76 B14R1.502 CCOC(=O)/C=C/c1ccc(O)cc1 T13808 [0,2,0,0,0,0|0,0,0]=2 77 B14R1.727 COC(=O)CCc1ccc(O)cc1O TN4527 [0,2,0,0,0,0|0,0,2]=4 78 B14R1.727 COC(=O)COc1ccc(Cl)cc1Cl T20394 [0,2,0,0,0,0|1,0,1]=4 79 B14R1.833 O=C(OC)\C=C\C1=CC=C(O)C(O)=C1 TN1926 [0,2,0,0,0,0|0,0,0]=2 80 B14R1.32 CCNC(=O)/C=C/c1cccc(Br)c1 T0413 [0,2,0,0,0,0|1,0,0]=3 81 B14R1.820 COC(=O)/C=C/c1cc(O)ccc1O T22974 [0,2,0,0,0,0|0,0,0]=2 82 B14R1.156 O=C(NCCO)\C=C\C1=CC=CC=C1 T27585 [0,2,0,0,0,0|1,0,0]=3 83 B14R1.156 O=C(OCCO)NCC1=CC=CC=C1 T8588 [0,2,0,0,0,0|1,0,1]=4 84 B12R1.77 CNc1ccccc1C(OC)=O TN6731 [0,0,1,1,0,0|1,0,1]=4 85 B12R1.71 COc1ccc(C=CC=O)cc1 TN3048 [0,0,1,1,0,0|2,0,0]=4 86 B12R2.1081 Brc1cccc2ccccc12 T29891 [1,0,0,1,0,0|2,0,0]=4 87 B12R2.1081 Fc1cccc2ccccc12 T0541 [1,0,0,1,0,0|2,0,0]=4 88 B12R2.1081 Oc1cccc2ccccc12 T10023 [1,0,0,1,0,0|2,0,0]=4 89 B12R2.1081 Sc1cccc2ccccc12 T20404 [1,0,0,1,0,0|2,0,0]=4 90 B12R2.24 Clc1ccc2ccccc2c1 T20317 [1,0,0,1,0,0|1,0,1]=4 91 B12R2.24 O=C1CCc2ccccc2C1 T0660 [1,0,0,1,0,0|0,0,2]=4 92 B12R2.24 O=C1CCc2ccccc2O1 T2S0300 [1,0,0,1,0,0|0,0,2]=4 93 B12R2.24 O=c1ccc2ccccc2o1 T0775 [1,0,0,1,0,0|0,0,0]=2 94 B12R2.24 Oc1ccc2ccccc2c1 T0671 [1,0,0,1,0,0|1,0,0]=3 95 B12R2.18 CC1C(=O)Nc2ccccc12 T0538 [0,0,0,1,1,0|2,0,0]=4 96 B14R2.95 COC(=O)c1c[nH]c2ccccc12 T5868 [0,0,0,1,0,1|0,0,0]=2 97 B14R2.95 ClCC(=O)c1c[nH]c2ccccc12 T14034 [0,0,0,1,0,1|2,0,0]=4 98 B14R2.95 OCC(=O)c1c[nH]c2ccccc12 TN6112 [0,0,0,1,0,1|2,0,0]=4 99 B14R2.7724 Cn1c2ccccc2c(=O)oc1=O T16239 [0,1,0,1,0,0|2,0,0]=4 100 B14R2.134 COc1ccc2ccc(=O)oc2c1 T7049 [0,1,0,1,0,0|2,0,0]=4 101 B14R2.2332 COc1ccc2cc(Br)ccc2c1 T0663 [0,1,0,1,0,0|1,0,0]=3 102 B14R2.29369 Brc1ccc2C(=O)C(=O)C=Cc2c1 T8877 [0,1,0,1,0,0|2,0,0]=4 103 B14R2.781 CC(=O)c1ccc2ccccc2c1 T20587 [0,1,0,1,0,0|2,0,0]=4 104 B10R1.18 C1=NC=CC=C1CC(O)=O T19128 [1,0,0,0,1,0|1,0,1]=4 105 B10R1.18 CC(=O)Oc1ccccc1 T0650 [1,0,0,0,1,0|1,0,0]=3 106 B10R1.18 CC(=S)Nc1ccccc1 T20263 [1,0,0,0,1,0|1,1,0]=4 107 B10R1.18 OC(=O)Cc1cccnc1 T1366 [1,0,0,0,1,0|1,0,1]=4 108 B10R1.66 OC(=O)/C=C/c1c[nH]cn1 T4759 [1,0,0,0,1,0|2,0,0]=4 109 B10R1.66 OC(=O)/C=C\c1cnc[nH]1 T10824 [1,0,0,0,1,0|2,0,0]=4 110 B10R1.15 C=CC(=O)c1ccccc1 T20607 [0,0,0,0,2,0|1,0,1]=4 111 B10R1.15 CCC(C1=CC=NC=C1)=O T20581 [0,0,0,0,2,0|2,0,0]=4 112 B10R1.15 CNC(=O)c1ccccc1 T12150 [0,0,0,0,2,0|1,0,0]=3 113 B10R1.15 CNC(=O)c1cccnc1 T5233 [0,0,0,0,2,0|2,0,0]=4 114 B10R1.15 COC(=O)c1cccnc1 T5562 [0,0,0,0,2,0|1,0,0]=3 115 B10R1.15 COC(c1ncccc1)=O T22220 [0,0,0,0,2,0|1,0,0]=3 116 B10R1.15 O=CC(=O)c1ccccc1 T38465 [0,0,0,0,2,0|2,0,0]=4