0 B10R1.61 CC(=O)C1=CC=CC=C1O TCS1856 [0,0,0,0,0,0|1,0,0]=1 1 B10R1.61 Cc1ccccc1C(=O)O T8068 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.61 NC(=O)C1=CC=CC=C1O T0004 [0,0,0,0,0,0|0,0,0]=0 3 B10R1.61 O=C(O)C1=NC=CC=C1S T12929 [0,0,0,0,0,0|2,1,0]=3 4 B10R1.61 O=C(O)c1ccccc1O T0649 [0,0,0,0,0,0|1,0,0]=1 5 B10R1.61 O=C(O)c1ncccc1O T5986 [0,0,0,0,0,0|2,0,0]=2 6 B10R1.61 O=C([O-])c1ccccc1O T0335 [0,0,0,0,0,0|1,0,0]=1 7 B10R1.61 O=C([O-])c1ccccc1[O-] T0424 [0,0,0,0,0,0|1,0,1]=2 8 B9R1.6 CC(=O)c1ccccc1 T7446 [1,0,0,0,0,0|1,0,0]=2 9 B9R1.6 CC(=O)c1cnccn1 T5596 [1,0,0,0,0,0|3,0,0]=4 10 B9R1.6 C[C@H](O)c1ccccc1 T4784 [1,0,0,0,0,0|1,0,2]=4 11 B9R1.6 N=C(N)c1ccccc1 T8362 [1,0,0,0,0,0|1,0,0]=2 12 B9R1.6 NC(=O)C1=CC=CC=C1 T6780 [1,0,0,0,0,0|0,0,0]=1 13 B9R1.6 NC(=O)C1=CC=CC=N1 T6942 [1,0,0,0,0,0|1,0,0]=2 14 B9R1.6 NC(=O)C1=CC=NC=C1 T0552 [1,0,0,0,0,0|1,0,0]=2 15 B9R1.6 NC(=O)C1=CN=CC=C1 T0934 [1,0,0,0,0,0|1,0,0]=2 16 B9R1.6 NC(=O)c1cnccn1 T1426 [1,0,0,0,0,0|2,0,0]=3 17 B9R1.6 NC(=S)C1=CC=NC=C1 T1365 [1,0,0,0,0,0|1,1,0]=3 18 B9R1.6 O=C(O)c1ccccc1 T0833 [1,0,0,0,0,0|1,0,0]=2 19 B9R1.6 O=C(O)c1ccccn1 T4850 [1,0,0,0,0,0|2,0,0]=3 20 B9R1.6 O=C(O)c1cccnc1 T0879 [1,0,0,0,0,0|2,0,0]=3 21 B9R1.6 O=C(O)c1ccncc1 Fr13756 [1,0,0,0,0,0|2,0,0]=3 22 B9R1.6 O=C(O)c1cnccn1 T0569 [1,0,0,0,0,0|3,0,0]=4 23 B9R1.6 O=C([O-])c1ccccc1 T8124 [1,0,0,0,0,0|1,0,0]=2 24 B9R1.6 O=C([O-])c1ccccn1 T4575 [1,0,0,0,0,0|2,0,0]=3 25 B9R1.15 COc1ccccc1O T1301 [1,0,0,0,0,0|2,0,0]=3 26 B9R1.15 COc1ccccc1O T3267 [1,0,0,0,0,0|2,0,0]=3 27 B9R1.15 OCc1ccccc1O T0311 [1,0,0,0,0,0|0,0,2]=3 28 B11R1.53 COc1ccccc1C(=O)O T5874 [0,1,0,0,0,0|1,0,0]=2 29 B11R1.87 Cc1ccccc1S(N)(=O)=O T0571 [0,1,0,0,0,0|2,0,0]=3 30 B11R1.87 Nc1ccccc1S(=O)(=O)O T4835 [0,1,0,0,0,0|3,0,0]=4 31 B11R1.87 Nc1ccccc1S(N)(=O)=O T2187 [0,1,0,0,0,0|2,0,0]=3 32 B11R1.156 NC(=S)C1=C(Cl)C=CC=C1Cl T20919 [0,1,0,0,0,0|1,1,0]=3 33 B11R1.156 O=C(O)c1c(O)cccc1O T5873 [0,1,0,0,0,0|1,0,0]=2 34 B11R1.159 C[C@@H](N)C1=CC=CC(Cl)=C1Cl T22956 [0,1,0,0,0,0|2,0,1]=4 35 B11R1.159 Cc1cccc(C(=O)O)c1O T1423 [0,1,0,0,0,0|1,0,0]=2 36 B11R1.159 Nc1c(O)cccc1C(=O)O T4707 [0,1,0,0,0,0|2,0,0]=3 37 B11R1.159 O=C(O)c1cccc(O)c1O T4810 [0,1,0,0,0,0|1,0,0]=2 38 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 T3751 [0,1,0,0,0,0|1,0,0]=2 39 B11R1.166 CC(=O)c1ccc(C)cc1O Fr14298 [0,1,0,0,0,0|1,0,0]=2 40 B11R1.166 Cc1ccc(C(C)C)c(O)c1 T3S0717 [0,1,0,0,0,0|2,0,1]=4 41 B11R1.166 NC1=CC(O)=C(C(=O)O)C=C1 T0441 [0,1,0,0,0,0|1,0,0]=2 42 B11R1.166 Nc1ccc(C(=O)O)c(O)c1 T1296 [0,1,0,0,0,0|1,0,0]=2 43 B11R1.166 Nc1ccc(C(=O)[O-])c(O)c1 T0020 [0,1,0,0,0,0|1,0,0]=2 44 B11R1.166 O=C(O)c1ccc(Cl)cc1O T0666 [0,1,0,0,0,0|1,0,0]=2 45 B11R1.166 O=C(O)c1ccc(O)cc1O T5890 [0,1,0,0,0,0|1,0,0]=2 46 B11R1.166 O=C(O)c1cnc(O)nc1O T4711 [0,1,0,0,0,0|3,0,0]=4 47 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 TCS2170 [0,1,0,0,0,0|1,0,0]=2 48 B11R1.167 NC(=O)c1nc(F)cnc1O T6833 [0,1,0,0,0,0|2,0,0]=3 49 B11R1.167 Nc1ccc(Cl)cc1C(=O)O T0567 [0,1,0,0,0,0|2,0,0]=3 50 B11R1.167 Nc1ccc(O)c(C(=O)O)c1 T0646 [0,1,0,0,0,0|1,0,0]=2 51 B11R1.167 O=C(O)c1cc(O)ccc1O T2857 [0,1,0,0,0,0|1,0,0]=2 52 B11R1.222 COC(=O)c1ccccc1N TN1925 [0,1,0,0,0,0|2,0,0]=3 53 B11R1.222 COC(=O)c1ccccc1O T0399 [0,1,0,0,0,0|1,0,0]=2 54 B11R2.1 Nn1nnc2ccccc21 T5953 [0,0,0,1,0,0|3,0,0]=4 55 B11R2.1 O=C1CCc2ccccc21 T0564 [0,0,0,1,0,0|2,0,0]=3 56 B9R1.41 NC(=O)C1=C(O)NC=N1 T19214 [0,0,0,0,1,0|2,0,0]=3 57 B11R1.86 O=C(O)Cc1ccccc1O T5308 [0,0,0,0,0,1|1,0,0]=2 58 B8R1.2 NCc1cccnc1 T1581 [2,0,0,0,0,0|1,0,1]=4 59 B8R1.2 O=CC1=CC=CC=C1 TWO2659 [2,0,0,0,0,0|0,0,0]=2 60 B8R1.2 OCC1=CC=CC=C1 T0732 [2,0,0,0,0,0|0,0,2]=4 61 B8R1.5 Nc1ccncc1N T4497 [2,0,0,0,0,0|2,0,0]=4 62 B8R1.5 Nc1ncccc1O T7923 [2,0,0,0,0,0|1,0,0]=3 63 B8R1.5 O=c1ccocc1O TL0015 [2,0,0,0,0,0|1,0,0]=3 64 B8R1.5 ON1C=CC=CC1=S T12593 [2,0,0,0,0,0|1,1,0]=4 65 B10R1.13 CC(=O)C1=CC=C(O)C=C1 T3750 [1,1,0,0,0,0|1,0,0]=3 66 B10R1.13 Cc1ccc(C(=O)O)cc1 Fr14438 [1,1,0,0,0,0|1,0,0]=3 67 B10R1.13 NC(=O)c1ccc(N)nc1 T7545 [1,1,0,0,0,0|1,0,0]=3 68 B10R1.13 Nc1ccc(C(=O)O)cc1 T1311 [1,1,0,0,0,0|1,0,0]=3 69 B10R1.13 Nc1ccc(C(=O)O)cn1 T7919 [1,1,0,0,0,0|2,0,0]=4 70 B10R1.13 O=C(O)C1=CC=C(O)C=C1 T2989 [1,1,0,0,0,0|1,0,0]=3 71 B10R1.13 O=C(O)c1ccc(O)nc1 T4816 [1,1,0,0,0,0|2,0,0]=4 72 B10R1.13 O=C1C=CC(C(=O)O)=CO1 T7962 [1,1,0,0,0,0|2,0,0]=4 73 B10R1.15 C=CC(=O)C1=CC=CC=C1 T20607 [1,1,0,0,0,0|1,0,0]=3 74 B10R1.15 CNC(=O)c1cccnc1 T5233 [1,1,0,0,0,0|1,0,0]=3 75 B10R1.15 COC(=O)c1cccnc1 T5562 [1,1,0,0,0,0|2,0,0]=4 76 B10R1.15 N=C(NO)c1ccccn1 T20580 [1,1,0,0,0,0|2,0,0]=4 77 B10R1.15 NCC(O)c1ccccc1 T4873 [1,1,0,0,0,0|0,0,2]=4 78 B10R1.15 NNC(=O)C1=CC=CC=N1 T1374 [1,1,0,0,0,0|1,0,0]=3 79 B10R1.15 NNC(=O)c1cccnc1 T0664 [1,1,0,0,0,0|1,0,0]=3 80 B10R1.15 NNC(=O)c1ccncc1 T0972 [1,1,0,0,0,0|1,0,0]=3 81 B10R1.28 NS(=O)(=O)C1=CC=CC=C1 T6781 [1,1,0,0,0,0|1,0,0]=3 82 B10R1.113 C[n+]1cccc(C(=O)O)c1 T2927 [1,1,0,0,0,0|2,0,0]=4 83 B10R1.113 C[n+]1cccc(C(=O)[O-])c1 T2887 [1,1,0,0,0,0|2,0,0]=4 84 B10R1.113 C[n+]1cccc(C(N)=O)c1 T4853 [1,1,0,0,0,0|1,0,0]=3 85 B10R1.113 Cc1cccc(C(=O)Cl)c1 T7850 [1,1,0,0,0,0|1,0,0]=3 86 B10R1.113 NC(=O)c1ccc[n+]([O-])c1 T0617 [1,1,0,0,0,0|1,0,0]=3 87 B10R1.113 NC(=O)c1cccc(N)c1 T6329 [1,1,0,0,0,0|0,0,0]=2 88 B10R1.113 O=C(O)c1ccc[n+]([O-])c1 T0067 [1,1,0,0,0,0|2,0,0]=4 89 B10R1.113 O=C(O)c1cccc(O)c1 T4840 [1,1,0,0,0,0|1,0,0]=3 90 B10R1.20 COc1ccccc1CN T1372 [1,1,0,0,0,0|0,0,1]=3 91 B12R1.75 CSc1ccccc1NC(C)=O T2031 [0,1,0,0,0,1|1,1,0]=4 92 B12R1.127 O=C(O)CC1=C(O)C=CC(O)=C1 TCS2070 [0,1,0,0,0,1|1,0,0]=3 93 B12R1.261 O=C(O)c1ccccc1C(=O)O T5603 [0,2,0,0,0,0|1,0,0]=3 94 B12R1.261 O=C(O)c1cccnc1C(=O)O T4096 [0,2,0,0,0,0|2,0,0]=4 95 B12R1.283 CCOc1ccccc1C(N)=O T0058 [0,2,0,0,0,0|0,0,0]=2 96 B12R1.437 COc1cccc(O)c1C(=O)O T5917 [0,2,0,0,0,0|1,0,0]=3 97 B12R1.128 O=S(=O)(O)c1cc(O)ccc1O T0002 [0,2,0,0,0,0|2,0,0]=4 98 B12R1.128 O=S(=O)([O-])c1cc(O)ccc1O T5939 [0,2,0,0,0,0|2,0,0]=4 99 B12R1.1000 CC(=O)c1c(O)cc(O)cc1O T2840 [0,2,0,0,0,0|1,0,0]=3 100 B12R1.1000 Cc1cc(O)cc(O)c1C(=O)O T2839 [0,2,0,0,0,0|1,0,0]=3 101 B12R1.511 NC1=C(Cl)C(C(=O)O)=CC(Cl)=C1 T14949 [0,2,0,0,0,0|2,0,0]=4 102 B12R1.893 O=C(O)c1ccc(O)c(O)c1O T8023 [0,2,0,0,0,0|1,0,0]=3 103 B12R1.452 COc1ccc(C(=O)O)c(O)c1 T2A2428 [0,2,0,0,0,0|1,0,0]=3 104 B12R1.452 COc1ccc(C(C)=O)c(O)c1 T2900 [0,2,0,0,0,0|1,0,0]=3 105 B12R1.453 COC1=CC(C(C)=O)=C(O)C=C1 T3760 [0,2,0,0,0,0|1,0,0]=3 106 B12R1.453 COc1ccc(O)c(C(=O)O)c1 T5888 [0,2,0,0,0,0|1,0,0]=3 107 B12R1.308 CCOC(=O)c1ccccc1O TN1625 [0,2,0,0,0,0|1,0,0]=3 108 B10R2.7 c1ccc2c(c1)CCO2 Fr14127 [1,0,0,1,0,0|1,0,1]=4 109 B12R2.24 O=C1CCc2ccccc2C1 T0660 [0,0,0,1,0,1|2,0,0]=4 110 B12R2.24 O=C1CCc2ccccc2O1 T2S0300 [0,0,0,1,0,1|2,0,0]=4 111 B12R2.24 O=c1ccc2ccccc2o1 T0775 [0,0,0,1,0,1|2,0,0]=4 112 B12R2.612 O=c1nsc2cc(F)ccc12 T5601 [0,1,0,1,0,0|0,1,1]=4 113 B12R2.1 O=Cc1coc2ccccc12 T7973 [0,1,0,1,0,0|1,0,0]=3 114 B12R2.18 O=C1Nc2ccccc2C1=O T6862 [0,1,0,1,0,0|2,0,0]=4 115 B8R1.7 O=C(O)c1ccco1 T5544 [1,0,0,0,1,0|2,0,0]=4 116 B8R1.7 O=C(O)c1ccoc1 T5277 [1,0,0,0,1,0|2,0,0]=4 117 B12R1.125 O=C(O)CCc1ccccc1O T4892 [0,0,0,0,0,2|1,0,0]=3 118 B12R1.125 O=C(O)\C=C\c1ccccc1O T7991 [0,0,0,0,0,2|1,0,0]=3