0 B9R1.6 CC(=O)c1ccccc1 T7446 [0,0,0,0,0,0|1,0,0]=1 1 B9R1.6 CC(=O)c1cnccn1 T5596 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.6 C[C@H](O)c1ccccc1 T4784 [0,0,0,0,0,0|1,0,1]=2 3 B9R1.6 N=C(N)c1ccccc1 T8362 [0,0,0,0,0,0|2,0,0]=2 4 B9R1.6 NC(=O)C1=CC=CC=C1 T6780 [0,0,0,0,0,0|1,0,0]=1 5 B9R1.6 NC(=O)C1=CC=CC=N1 T6942 [0,0,0,0,0,0|2,0,0]=2 6 B9R1.6 NC(=O)C1=CC=NC=C1 T0552 [0,0,0,0,0,0|2,0,0]=2 7 B9R1.6 NC(=O)C1=CN=CC=C1 T0934 [0,0,0,0,0,0|2,0,0]=2 8 B9R1.6 NC(=O)c1cnccn1 T1426 [0,0,0,0,0,0|3,0,0]=3 9 B9R1.6 NC(=S)C1=CC=NC=C1 T1365 [0,0,0,0,0,0|2,1,0]=3 10 B9R1.6 O=C(O)C1=CCCNC1 T7557 [0,0,0,0,0,0|1,0,3]=4 11 B9R1.6 O=C(O)C1=CCCNC1 TN1717 [0,0,0,0,0,0|1,0,3]=4 12 B9R1.6 O=C(O)C1=CCNCC1 T11684 [0,0,0,0,0,0|1,0,3]=4 13 B9R1.6 O=C(O)c1ccccc1 T0833 [0,0,0,0,0,0|0,0,0]=0 14 B9R1.6 O=C(O)c1ccccn1 T4850 [0,0,0,0,0,0|1,0,0]=1 15 B9R1.6 O=C(O)c1cccnc1 T0879 [0,0,0,0,0,0|1,0,0]=1 16 B9R1.6 O=C(O)c1ccncc1 Fr13756 [0,0,0,0,0,0|1,0,0]=1 17 B9R1.6 O=C(O)c1cnccn1 T0569 [0,0,0,0,0,0|2,0,0]=2 18 B9R1.6 O=C([O-])c1ccccc1 T8124 [0,0,0,0,0,0|0,0,1]=1 19 B9R1.6 O=C([O-])c1ccccn1 T4575 [0,0,0,0,0,0|1,0,1]=2 20 B8R1.2 NCc1cccnc1 T1581 [1,0,0,0,0,0|2,0,1]=4 21 B8R1.2 O=CC1=CC=CC=C1 TWO2659 [1,0,0,0,0,0|0,0,0]=1 22 B8R1.2 OCC1=CC=CC=C1 T0732 [1,0,0,0,0,0|0,0,1]=2 23 B8R1.2 OCc1ccccn1 T1112 [1,0,0,0,0,0|1,0,1]=3 24 B8R1.2 OCc1cccnc1 T1299 [1,0,0,0,0,0|1,0,1]=3 25 B10R1.13 CC(=O)C1=CC=C(O)C=C1 T3750 [0,1,0,0,0,0|1,0,0]=2 26 B10R1.13 Cc1ccc(C(=O)O)cc1 Fr14438 [0,1,0,0,0,0|0,0,0]=1 27 B10R1.13 NC(=O)c1ccc(N)nc1 T7545 [0,1,0,0,0,0|2,0,0]=3 28 B10R1.13 Nc1ccc(C(=O)O)cc1 T1311 [0,1,0,0,0,0|0,0,0]=1 29 B10R1.13 Nc1ccc(C(=O)O)cn1 T7919 [0,1,0,0,0,0|1,0,0]=2 30 B10R1.13 O=C(O)C1=CC=C(O)C=C1 T2989 [0,1,0,0,0,0|0,0,0]=1 31 B10R1.13 O=C(O)C1=NC=C(O)N=C1 T10171 [0,1,0,0,0,0|2,0,0]=3 32 B10R1.13 O=C(O)c1ccc(O)nc1 T4816 [0,1,0,0,0,0|1,0,0]=2 33 B10R1.13 O=C1C=CC(C(=O)O)=CO1 T7962 [0,1,0,0,0,0|1,0,0]=2 34 B10R1.15 C=CC(=O)C1=CC=CC=C1 T20607 [0,1,0,0,0,0|1,0,0]=2 35 B10R1.15 CNC(=O)c1cccnc1 T5233 [0,1,0,0,0,0|2,0,0]=3 36 B10R1.15 COC(=O)c1cccnc1 T5562 [0,1,0,0,0,0|1,0,0]=2 37 B10R1.15 N=C(NO)c1ccccn1 T20580 [0,1,0,0,0,0|2,0,0]=3 38 B10R1.15 NCC(O)c1ccccc1 T4873 [0,1,0,0,0,0|1,0,1]=3 39 B10R1.15 NNC(=O)C1=CC=CC=N1 T1374 [0,1,0,0,0,0|2,0,0]=3 40 B10R1.15 NNC(=O)c1cccnc1 T0664 [0,1,0,0,0,0|2,0,0]=3 41 B10R1.15 NNC(=O)c1ccncc1 T0972 [0,1,0,0,0,0|2,0,0]=3 42 B10R1.15 OCC(O)c1ccccc1 T1346 [0,1,0,0,0,0|0,0,2]=3 43 B10R1.28 NS(=O)(=O)C1=CC=CC=C1 T6781 [0,1,0,0,0,0|1,0,1]=3 44 B10R1.61 CC(=O)C1=CC=CC=C1O TCS1856 [0,1,0,0,0,0|1,0,0]=2 45 B10R1.61 Cc1ccccc1C(=O)O T8068 [0,1,0,0,0,0|0,0,0]=1 46 B10R1.61 NC(=O)C1=CC=CC=C1O T0004 [0,1,0,0,0,0|1,0,0]=2 47 B10R1.61 O=C(O)C1=NC=CC=C1S T12929 [0,1,0,0,0,0|1,0,0]=2 48 B10R1.61 O=C(O)c1ccccc1O T0649 [0,1,0,0,0,0|0,0,0]=1 49 B10R1.61 O=C(O)c1ncccc1O T5986 [0,1,0,0,0,0|1,0,0]=2 50 B10R1.61 O=C([O-])c1ccccc1O T0335 [0,1,0,0,0,0|0,0,1]=2 51 B10R1.61 O=C([O-])c1ccccc1[O-] T0424 [0,1,0,0,0,0|0,0,1]=2 52 B10R1.113 C[n+]1cccc(C(=O)O)c1 T2927 [0,1,0,0,0,0|1,0,0]=2 53 B10R1.113 C[n+]1cccc(C(=O)[O-])c1 T2887 [0,1,0,0,0,0|1,0,1]=3 54 B10R1.113 C[n+]1cccc(C(N)=O)c1 T4853 [0,1,0,0,0,0|2,0,0]=3 55 B10R1.113 Cc1cccc(C(=O)Cl)c1 T7850 [0,1,0,0,0,0|1,0,0]=2 56 B10R1.113 NC(=O)c1ccc[n+]([O-])c1 T0617 [0,1,0,0,0,0|2,0,0]=3 57 B10R1.113 NC(=O)c1cccc(N)c1 T6329 [0,1,0,0,0,0|1,0,0]=2 58 B10R1.113 O=C(O)c1ccc[n+]([O-])c1 T0067 [0,1,0,0,0,0|1,0,0]=2 59 B10R1.113 O=C(O)c1cccc(O)c1 T4840 [0,1,0,0,0,0|0,0,0]=1 60 B8R1.7 O=C(O)C1=NC=NN1 T1371 [0,0,0,0,1,0|3,0,0]=4 61 B8R1.7 O=C(O)c1ccco1 T5544 [0,0,0,0,1,0|1,0,0]=2 62 B8R1.7 O=C(O)c1ccoc1 T5277 [0,0,0,0,1,0|1,0,0]=2 63 B8R1.7 O=C(O)c1cnsc1 T4675 [0,0,0,0,1,0|2,0,0]=3 64 B10R1.18 CC(=O)Oc1ccccc1 T0650 [0,0,0,0,0,1|1,0,0]=2 65 B10R1.18 O=C(O)Cc1cccnc1 T1366 [0,0,0,0,0,1|1,0,0]=2 66 B7R0.4 C\C=C\C=C\C(=O)O T8019 [1,0,1,0,0,0|0,0,1]=3 67 B7R0.4 C\C=C\C=C\C(=O)[O-] T4807 [1,0,1,0,0,0|0,0,2]=4 68 B7R1.3 CC1=NC=CC=C1 T21323 [2,0,0,0,0,0|1,0,1]=4 69 B9R0.55 O=C(O)\C=C/C=C/C(=O)O T5588 [0,1,1,0,0,0|1,0,0]=3 70 B9R0.55 O=C(O)\C=C\C=C\C(=O)O T7154 [0,1,1,0,0,0|1,0,0]=3 71 B9R1.1 CCc1ccc(O)cc1 T5883 [1,1,0,0,0,0|1,0,1]=4 72 B9R1.1 COc1ccc(F)cc1 T0528 [1,1,0,0,0,0|2,0,0]=4 73 B9R1.1 COc1ccc(O)cc1 T0501 [1,1,0,0,0,0|2,0,0]=4 74 B9R1.1 O=Cc1ccc(O)cc1 T2S1814 [1,1,0,0,0,0|0,0,0]=2 75 B9R1.1 OCC1=CC=C(O)C=C1 T3752 [1,1,0,0,0,0|0,0,1]=3 76 B9R1.2 CNc1cccc(C)c1 T0557 [1,1,0,0,0,0|2,0,0]=4 77 B9R1.2 O=Cc1cccc(O)c1 T4778 [1,1,0,0,0,0|0,0,0]=2 78 B9R1.2 OCc1cccc(O)c1 T4760 [1,1,0,0,0,0|0,0,1]=3 79 B9R1.2 [O-][n+]1cccc(CO)c1 T0257 [1,1,0,0,0,0|1,0,1]=4 80 B9R1.8 NCCc1ccccc1 T2935 [1,1,0,0,0,0|1,0,1]=4 81 B9R1.8 NCCc1ccccc1 T7433 [1,1,0,0,0,0|1,0,1]=4 82 B9R1.8 O=CCC1=CC=CC=C1 TCS1857 [1,1,0,0,0,0|0,0,0]=2 83 B9R1.8 OCCC1=CC=CC=C1 T0011 [1,1,0,0,0,0|0,0,1]=3 84 B9R1.8 OCCc1ccccn1 T0658 [1,1,0,0,0,0|1,0,1]=4 85 B9R1.15 COc1ccccc1O T1301 [1,1,0,0,0,0|2,0,0]=4 86 B9R1.15 COc1ccccc1O T3267 [1,1,0,0,0,0|2,0,0]=4 87 B9R1.15 OCc1ccccc1O T0311 [1,1,0,0,0,0|0,0,1]=3 88 B9R1.11 COC(=O)c1ccco1 T8022 [0,1,0,0,1,0|1,0,0]=3 89 B11R1.20 CC(=O)Nc1ccc(O)cc1 T0065 [0,1,0,0,0,1|1,0,0]=3 90 B11R1.20 CC(=O)Oc1ccc(O)cc1 T8704 [0,1,0,0,0,1|1,0,0]=3 91 B11R1.20 O=C(O)Cc1ccc(O)cc1 T3743 [0,1,0,0,0,1|0,0,0]=2 92 B11R1.36 C=C(C(=O)O)c1ccccc1 T0629 [0,1,0,0,0,1|0,0,0]=2 93 B11R1.36 O=C(O)C(=O)c1ccccc1 T8025 [0,1,0,0,0,1|0,0,0]=2 94 B11R1.36 O=C(O)C(O)c1ccccc1 T4848 [0,1,0,0,0,1|0,0,0]=2 95 B11R1.36 O=C(O)[C@H](O)c1ccccc1 T2S0122 [0,1,0,0,0,1|0,0,0]=2 96 B11R1.86 O=C(O)Cc1ccccc1O T5308 [0,1,0,0,0,1|0,0,0]=2 97 B11R1.157 CC(=O)Nc1cccc(O)c1 T0914 [0,1,0,0,0,1|1,0,0]=3 98 B11R1.157 CC(=O)OC1=CC=CC(O)=C1 T0339 [0,1,0,0,0,1|1,0,0]=3 99 B11R1.157 O=C(O)Cc1cccc(O)c1 T4829 [0,1,0,0,0,1|0,0,0]=2 100 B11R1.509 O=S(=O)(F)Cc1ccccc1 T0789 [0,1,0,0,0,1|1,0,1]=4 101 B11R1.3 COC1=CC=C(C(=O)O)C=C1 TCS0862 [0,2,0,0,0,0|0,0,0]=2 102 B11R1.3 NCc1ccc(C(=O)O)cc1 T1252 [0,2,0,0,0,0|0,0,0]=2 103 B11R1.3 O=Cc1ccc(C(=O)O)cc1 T1691 [0,2,0,0,0,0|0,0,0]=2 104 B11R1.19 Nc1ccc(S(N)(=O)=O)cc1 T0123 [0,2,0,0,0,0|1,0,1]=4 105 B11R1.21 CC(=O)c1ccc(O)c(O)c1 T3734 [0,2,0,0,0,0|1,0,0]=3 106 B11R1.21 CN1C=C(C(N)=O)C=CC1=O T8150 [0,2,0,0,0,0|2,0,0]=4 107 B11R1.21 Cc1cc(C(=O)O)ccc1O T5298 [0,2,0,0,0,0|0,0,0]=2 108 B11R1.21 Cc1cnc(C(=O)O)c[n+]1[O-] T1162 [0,2,0,0,0,0|2,0,0]=4 109 B11R1.21 Cn1cc(C(=O)O)ccc1=O T6981 [0,2,0,0,0,0|1,0,0]=3 110 B11R1.21 Nc1cc(C(=O)O)ccc1O T4770 [0,2,0,0,0,0|0,0,0]=2 111 B11R1.21 O=C(O)c1ccc(Br)c(O)c1 T7454 [0,2,0,0,0,0|0,0,0]=2 112 B11R1.21 O=C(O)c1ccc(O)c(O)c1 T0562 [0,2,0,0,0,0|0,0,0]=2 113 B11R1.22 CCC(=O)c1ccc(O)cc1 T0021 [0,2,0,0,0,0|1,0,0]=3 114 B11R1.22 COC(=O)c1ccc(O)cc1 T3728 [0,2,0,0,0,0|0,0,0]=2 115 B11R1.22 NCC(O)c1ccc(O)cc1 T0469 [0,2,0,0,0,0|1,0,1]=4 116 B11R1.22 O=C(CBr)c1ccc(O)cc1 T7084 [0,2,0,0,0,0|1,0,0]=3 117 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 T3751 [0,2,0,0,0,0|1,0,0]=3 118 B11R1.166 CC(=O)c1ccc(C)cc1O Fr14298 [0,2,0,0,0,0|1,0,0]=3 119 B11R1.166 NC1=CC(O)=C(C(=O)O)C=C1 T0441 [0,2,0,0,0,0|0,0,0]=2 120 B11R1.166 Nc1ccc(C(=O)O)c(O)c1 T1296 [0,2,0,0,0,0|0,0,0]=2 121 B11R1.166 Nc1ccc(C(=O)[O-])c(O)c1 T0020 [0,2,0,0,0,0|0,0,1]=3 122 B11R1.166 O=C(O)c1ccc(Cl)cc1O T0666 [0,2,0,0,0,0|0,0,0]=2 123 B11R1.166 O=C(O)c1ccc(O)cc1O T5890 [0,2,0,0,0,0|0,0,0]=2 124 B11R1.166 O=C(O)c1cnc(O)nc1O T4711 [0,2,0,0,0,0|2,0,0]=4 125 B11R1.16 O=C(CCCl)c1ccccc1 T1342 [0,2,0,0,0,0|1,0,0]=3 126 B11R1.16 O=C(NCO)c1cccnc1 T7869 [0,2,0,0,0,0|1,0,0]=3 127 B11R1.23 COC(=O)c1cncc(C)c1 T0548 [0,2,0,0,0,0|1,0,0]=3 128 B11R1.222 COC(=O)C1=NC=CN=C1N T22363 [0,2,0,0,0,0|2,0,0]=4 129 B11R1.222 COC(=O)c1ccccc1N TN1925 [0,2,0,0,0,0|0,0,0]=2 130 B11R1.222 COC(=O)c1ccccc1O T0399 [0,2,0,0,0,0|0,0,0]=2 131 B11R1.87 Cc1ccccc1S(N)(=O)=O T0571 [0,2,0,0,0,0|1,0,1]=4 132 B11R1.87 Nc1ccccc1S(=O)(=O)O T4835 [0,2,0,0,0,0|1,0,0]=3 133 B11R1.87 Nc1ccccc1S(N)(=O)=O T2187 [0,2,0,0,0,0|1,0,1]=4 134 B11R1.53 COc1ccccc1C(=O)O T5874 [0,2,0,0,0,0|0,0,0]=2 135 B11R1.156 NC(=S)C1=C(Cl)C=CC=C1Cl T20919 [0,2,0,0,0,0|1,1,0]=4 136 B11R1.156 O=C(O)c1c(O)cccc1O T5873 [0,2,0,0,0,0|0,0,0]=2 137 B11R1.159 Cc1cccc(C(=O)O)c1O T1423 [0,2,0,0,0,0|0,0,0]=2 138 B11R1.159 Nc1c(O)cccc1C(=O)O T4707 [0,2,0,0,0,0|0,0,0]=2 139 B11R1.159 O=C(O)c1cccc(O)c1O T4810 [0,2,0,0,0,0|0,0,0]=2 140 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 TCS2170 [0,2,0,0,0,0|1,0,0]=3 141 B11R1.167 Nc1ccc(Cl)cc1C(=O)O T0567 [0,2,0,0,0,0|0,0,0]=2 142 B11R1.167 Nc1ccc(O)c(C(=O)O)c1 T0646 [0,2,0,0,0,0|0,0,0]=2 143 B11R1.167 O=C(O)c1cc(O)ccc1O T2857 [0,2,0,0,0,0|0,0,0]=2 144 B11R1.74 O=C(O)c1cc(O)cc(Cl)c1 T7482 [0,2,0,0,0,0|0,0,0]=2 145 B11R1.74 O=C(O)c1cc(O)cc(O)c1 T0570 [0,2,0,0,0,0|0,0,0]=2 146 B11R1.266 COc1cccc(C(=O)O)c1 T5982 [0,2,0,0,0,0|0,0,0]=2 147 B11R1.266 COc1cccc(C(N)=O)c1 T7439 [0,2,0,0,0,0|1,0,0]=3 148 B9R1.5 O=C1C=CC=CC=C1O T8087 [0,0,1,1,0,0|2,0,0]=4 149 B11R2.10 Nc1nc2ccccc2s1 T1347 [0,0,0,1,0,1|1,1,0]=4 150 B11R2.10 O=C1Cc2ccccc2N1 Fr16741 [0,0,0,1,0,1|1,0,0]=3 151 B11R2.10 O=c1nc2ccccc2n1 T0662 [0,0,0,1,0,1|1,0,0]=3 152 B11R2.1 O=C1CCc2ccccc21 T0564 [0,1,0,1,0,0|1,0,0]=3 153 B11R2.1 [O-][n+]1onc2ccccc21 T7977 [0,1,0,1,0,0|1,0,1]=4 154 B11R1.91 CC(=O)CCC1=CC=CC=C1 TCS1709 [0,0,0,0,0,2|1,0,0]=3 155 B11R1.91 CC(=O)NCc1ccccc1 T5924 [0,0,0,0,0,2|1,0,0]=3 156 B11R1.91 CC(=O)OCc1ccccc1 T5615 [0,0,0,0,0,2|1,0,0]=3 157 B11R1.91 CC(=O)\C=C\c1ccccc1 TCS1554 [0,0,0,0,0,2|1,0,0]=3 158 B11R1.91 O=C(O)CCc1ccccc1 T3731 [0,0,0,0,0,2|0,0,0]=2 159 B11R1.91 O=C(O)\C=C\c1ccccc1 T2740 [0,0,0,0,0,2|0,0,0]=2 160 B11R1.91 O=C(O)\C=C\c1ccccc1 T5646 [0,0,0,0,0,2|0,0,0]=2