0 B11R2.1 Cc1c[nH]c2ccccc12 T5281 [0,0,0,0,0,0|3,0,0]=3 1 B11R2.1 Nn1nnc2ccccc12 T5953 [0,0,0,0,0,0|4,0,0]=4 2 B11R2.1 O=C1CCc2ccccc12 T0564 [0,0,0,0,0,0|1,0,0]=1 3 B11R2.1 [O-][n+]1onc2ccccc12 T7977 [0,0,0,0,0,0|2,0,1]=3 4 B10R2.7 C12=N[Se]N=C1C=CC=C2 T20536 [1,0,0,0,0,0|2,1,0]=4 5 B10R2.7 C1Cc2ccccc2O1 Fr14127 [1,0,0,0,0,0|2,0,0]=3 6 B10R2.7 c1[nH]nc2ccccc12 T2192 [1,0,0,0,0,0|2,0,0]=3 7 B10R2.7 c1cc2ccccc2[nH]1 T4799 [1,0,0,0,0,0|2,0,0]=3 8 B12R2.1 NCc1c[nH]c2ccccc12 T19373 [0,1,0,0,0,0|3,0,0]=4 9 B12R2.1 O=Cc1c[nH]c2ccccc12 T8105 [0,1,0,0,0,0|2,0,0]=3 10 B12R2.1 O=Cc1coc2ccccc12 T7973 [0,1,0,0,0,0|2,0,0]=3 11 B12R2.1 OCc1c[nH]c2ccccc12 T2947 [0,1,0,0,0,0|2,0,1]=4 12 B12R2.18 O=C1Nc2ccccc2C1=O T6862 [0,1,0,0,0,0|2,0,0]=3 13 B12R2.612 Clc1ccc2c(c1)s[nH]c2=O T20972 [0,1,0,0,0,0|2,0,0]=3 14 B12R2.612 Fc1ccc2c(c1)s[nH]c2=O T5601 [0,1,0,0,0,0|2,0,0]=3 15 B12R2.612 OB1OCc2cc(Cl)ccc12 T4040 [0,1,0,0,0,0|1,0,1]=3 16 B12R2.612 OB1OCc2cc(F)ccc12 T3349 [0,1,0,0,0,0|1,0,1]=3 17 B12R2.612 Oc1n[nH]c2cc(F)ccc12 T5206 [0,1,0,0,0,0|2,0,1]=4 18 B12R2.2028 S=C1NC(=S)c2ccccc12 T25525 [0,1,0,0,0,0|1,1,1]=4 19 B10R1.15 C=CC(=O)c1ccccc1 T20607 [0,0,1,0,0,0|1,0,1]=3 20 B10R1.15 CCC(C1=CC=NC=C1)=O T20581 [0,0,1,0,0,0|2,0,0]=3 21 B10R1.15 CNC(=O)c1ccccc1 T12150 [0,0,1,0,0,0|1,0,0]=2 22 B10R1.15 CNC(=O)c1cccnc1 T5233 [0,0,1,0,0,0|2,0,0]=3 23 B10R1.15 COC(=O)c1cccnc1 T5562 [0,0,1,0,0,0|1,0,0]=2 24 B10R1.15 COC(c1ncccc1)=O T22220 [0,0,1,0,0,0|1,0,0]=2 25 B10R1.15 NNC(=O)c1ccccn1 T1374 [0,0,1,0,0,0|3,0,0]=4 26 B10R1.15 NNC(=O)c1cccnc1 T0664 [0,0,1,0,0,0|3,0,0]=4 27 B10R1.15 NNC(=O)c1ccncc1 T0972 [0,0,1,0,0,0|3,0,0]=4 28 B10R1.15 NNC(=S)c1ccccc1 T10513 [0,0,1,0,0,0|2,1,0]=4 29 B10R1.15 O=CC(=O)c1ccccc1 T38465 [0,0,1,0,0,0|2,0,0]=3 30 B10R1.17 CCOCc1ccccc1 T36790 [0,0,1,0,0,0|1,0,1]=3 31 B10R1.17 NNCCc1ccccc1 T12441 [0,0,1,0,0,0|3,0,0]=4 32 B10R1.17 NNCCc1ccccc1 T50010 [0,0,1,0,0,0|3,0,0]=4 33 B10R1.17 O=C/C=C/c1ccccc1 T3S1553 [0,0,1,0,0,0|1,0,1]=3 34 B10R1.17 O=CC=Cc1ccccc1 T4S1551 [0,0,1,0,0,0|1,0,1]=3 35 B10R1.17 O=CCCc1ccccc1 T20312 [0,0,1,0,0,0|1,0,0]=2 36 B10R1.17 OCCCc1ccccc1 T3754 [0,0,1,0,0,0|1,0,2]=4 37 B10R1.17 S=C=NCc1ccccc1 T1082 [0,0,1,0,0,0|1,1,1]=4 38 B10R1.20 COc1ccccc1CN T1372 [0,0,1,0,0,0|3,0,0]=4 39 B10R1.61 CC(=O)c1ccccc1C T36788 [0,0,1,0,0,0|1,0,0]=2 40 B10R1.61 CC(=O)c1ccccc1Cl T20449 [0,0,1,0,0,0|2,0,0]=3 41 B10R1.61 CC(=O)c1ccccc1O TCS1856 [0,0,1,0,0,0|2,0,0]=3 42 B10R1.61 Cc1ccccc1C(O)=O T8068 [0,0,1,0,0,0|0,0,0]=1 43 B10R1.61 NC(=O)c1ccccc1O T0004 [0,0,1,0,0,0|2,0,0]=3 44 B10R1.61 OC(=O)c1ccccc1I T20881 [0,0,1,0,0,0|1,0,0]=2 45 B10R1.61 OC(=O)c1ccccc1O T0649 [0,0,1,0,0,0|1,0,0]=2 46 B10R1.61 OC(=O)c1ccccc1O T27597 [0,0,1,0,0,0|1,0,0]=2 47 B10R1.61 OC(=O)c1ncccc1O T5986 [0,0,1,0,0,0|2,0,0]=3 48 B10R1.61 OC(=O)c1ncccc1S T12929 [0,0,1,0,0,0|2,0,0]=3 49 B10R1.61 Oc1ccccc1C(S)=S T31535 [0,0,1,0,0,0|1,2,0]=4 50 B10R1.61 Oc1ccccc1C([O-])=O T0335 [0,0,1,0,0,0|1,0,1]=3 51 B10R1.61 Oc1ccccc1C([O-])=O T20668 [0,0,1,0,0,0|1,0,1]=3 52 B12R2.24 CC1CCc2ccccc2N1 T20448 [0,0,0,0,0,1|2,0,1]=4 53 B12R2.24 Clc1ccc2ccccc2c1 T20317 [0,0,0,0,0,1|2,0,1]=4 54 B12R2.24 O=C1CCc2ccccc2C1 T0660 [0,0,0,0,0,1|1,0,0]=2 55 B12R2.24 O=C1CCc2ccccc2O1 T2S0300 [0,0,0,0,0,1|1,0,0]=2 56 B12R2.24 O=c1ccc2ccccc2o1 T0775 [0,0,0,0,0,1|1,0,1]=3 57 B12R2.24 Oc1ccc2ccccc2c1 T0671 [0,0,0,0,0,1|1,0,2]=4 58 B12R2.1081 Brc1cccc2ccccc12 T29891 [0,0,0,0,0,1|2,0,1]=4 59 B12R2.1081 Fc1cccc2ccccc12 T0541 [0,0,0,0,0,1|2,0,1]=4 60 B12R2.1081 O[C@H]1CCCC2=C1C=CC=C2 T19999 [0,0,0,0,0,1|1,0,2]=4 61 B12R2.1081 Oc1cccc2ccccc12 T10023 [0,0,0,0,0,1|1,0,2]=4 62 B12R2.1081 Oc1ccnc2ccccc12 T4272 [0,0,0,0,0,1|1,0,2]=4 63 B12R2.1081 Oc1ncnc2ccccc12 TMO2713 [0,0,0,0,0,1|1,0,2]=4 64 B12R2.1081 Sc1cccc2ccccc12 T20404 [0,0,0,0,0,1|1,1,1]=4 65 B9R1.6 CC(=O)c1ccccc1 T7446 [1,0,1,0,0,0|0,0,0]=2 66 B9R1.6 CC(=O)c1cnccn1 T5596 [1,0,1,0,0,0|2,0,0]=4 67 B9R1.6 C[C@H](O)c1ccccc1 T4784 [1,0,1,0,0,0|0,0,2]=4 68 B9R1.6 NC(=N)c1ccccc1 T8362 [1,0,1,0,0,0|2,0,0]=4 69 B9R1.6 NC(=O)c1ccccc1 T6780 [1,0,1,0,0,0|1,0,0]=3 70 B9R1.6 NC(=O)c1ccccn1 T6942 [1,0,1,0,0,0|2,0,0]=4 71 B9R1.6 NC(=O)c1cccnc1 T0934 [1,0,1,0,0,0|2,0,0]=4 72 B9R1.6 NC(=O)c1ccncc1 T0552 [1,0,1,0,0,0|2,0,0]=4 73 B9R1.6 O=C(C1=NC=CC=C1)O T0879L [1,0,1,0,0,0|1,0,0]=3 74 B9R1.6 OB(O)c1ccccc1 T30355 [1,0,1,0,0,0|1,0,1]=4 75 B9R1.6 OC(=O)c1ccccc1 T0833 [1,0,1,0,0,0|0,0,0]=2 76 B9R1.6 OC(=O)c1ccccn1 T4850 [1,0,1,0,0,0|1,0,0]=3 77 B9R1.6 OC(=O)c1cccnc1 T0879 [1,0,1,0,0,0|1,0,0]=3 78 B9R1.6 OC(=O)c1ccncc1 Fr13756 [1,0,1,0,0,0|1,0,0]=3 79 B9R1.6 OC(=O)c1cnccn1 T0569 [1,0,1,0,0,0|2,0,0]=4 80 B9R1.6 OP(=O)c1ccccc1 T20416 [1,0,1,0,0,0|1,0,0]=3 81 B9R1.6 [O-]C(=O)c1ccccc1 T8124 [1,0,1,0,0,0|0,0,1]=3 82 B9R1.6 [O-]C(=O)c1ccccn1 T4575 [1,0,1,0,0,0|1,0,1]=4 83 B9R1.8 CCOc1ccccc1 T19753 [1,0,1,0,0,0|1,0,1]=4 84 B9R1.8 CNCc1ccccc1 T8016 [1,0,1,0,0,0|1,0,1]=4 85 B9R1.8 NCCc1ccccc1 T2935 [1,0,1,0,0,0|1,0,1]=4 86 B9R1.8 NCCc1ccccc1 T7433 [1,0,1,0,0,0|1,0,1]=4 87 B9R1.8 O/N=C/c1ccccc1 T20350 [1,0,1,0,0,0|2,0,0]=4 88 B9R1.8 O=CCc1ccccc1 TCS1857 [1,0,1,0,0,0|0,0,0]=2 89 B9R1.8 OCCc1ccccc1 T0011 [1,0,1,0,0,0|0,0,2]=4 90 B9R1.15 COc1ccccc1O T1301 [1,0,1,0,0,0|2,0,0]=4 91 B9R1.15 NCc1ccccc1O T41358 [1,0,1,0,0,0|1,0,1]=4 92 B9R1.15 OCc1ccccc1O T0311 [1,0,1,0,0,0|0,0,1]=3 93 B11R1.16 CCCC(=O)c1ccccc1 T20324 [0,1,1,0,0,0|1,0,0]=3 94 B11R1.16 CCOC(=O)c1ccccc1 TN4020 [0,1,1,0,0,0|0,0,0]=2 95 B11R1.16 ClCCC(=O)c1ccccc1 T1342 [0,1,1,0,0,0|1,0,0]=3 96 B11R1.16 OCNC(=O)c1cccnc1 T7869 [0,1,1,0,0,0|2,0,0]=4 97 B11R1.22 COC(=O)c1ccc(O)cc1 T3728 [0,1,1,0,0,0|0,0,0]=2 98 B11R1.22 COC(=O)c1ccc(O)cn1 T40388 [0,1,1,0,0,0|1,0,0]=3 99 B11R1.22 Clc1ccc(cc1)C(=O)CBr T8908 [0,1,1,0,0,0|2,0,0]=4 100 B11R1.22 NNC(=O)c1ccc(N)cc1 T26389 [0,1,1,0,0,0|2,0,0]=4 101 B11R1.22 Oc1ccc(cc1)C(=O)C=O T32102 [0,1,1,0,0,0|2,0,0]=4 102 B11R1.22 Oc1ccc(cc1)C(=O)CBr T7084 [0,1,1,0,0,0|2,0,0]=4 103 B11R1.23 COC(=O)c1cccc(O)c1 T33331 [0,1,1,0,0,0|0,0,0]=2 104 B11R1.23 COC(=O)c1cncc(C)c1 T0548 [0,1,1,0,0,0|1,0,0]=3 105 B11R1.23 NNC(=O)c1cccc(O)c1 T21202 [0,1,1,0,0,0|2,0,0]=4 106 B11R1.36 CC(=O)C(=O)c1ccccc1 T7450 [0,1,1,0,0,0|1,0,0]=3 107 B11R1.36 CC(O)C(=O)c1ccccc1 T29353 [0,1,1,0,0,0|1,0,0]=3 108 B11R1.36 OC(=O)C(=O)c1ccccc1 T8025 [0,1,1,0,0,0|2,0,0]=4 109 B11R1.222 CCC(=O)c1ccccc1O T20371 [0,1,1,0,0,0|1,0,0]=3 110 B11R1.222 COC(=O)c1ccccc1N TN1925 [0,1,1,0,0,0|0,0,0]=2 111 B11R1.222 COC(=O)c1ccccc1O T0399 [0,1,1,0,0,0|0,0,0]=2 112 B11R1.222 COC(=O)c1nccnc1N T22363 [0,1,1,0,0,0|2,0,0]=4 113 B11R1.1 CCOCc1ccc(O)cc1 TN3029 [0,1,1,0,0,0|1,0,1]=4 114 B11R1.17 Oc1ccccc1/C=C/C=O TN2857 [0,1,1,0,0,0|1,0,1]=4 115 B11R1.17 Oc1ccccc1C=CC=O TN6938 [0,1,1,0,0,0|1,0,1]=4 116 B11R1.28 OCCOCc1ccccc1 T14013 [0,1,1,0,0,0|0,0,2]=4 117 B11R1.40 C/C(C=O)=C/c1ccccc1 T29898 [0,1,1,0,0,0|1,0,1]=4 118 B11R1.91 CC(=O)/C=C/c1ccccc1 TCS1554 [0,1,1,0,0,0|1,0,1]=4 119 B11R1.91 CC(=O)C=Cc1ccccc1 TN6993 [0,1,1,0,0,0|1,0,1]=4 120 B11R1.91 CC(=O)CCc1ccccc1 TCS1709 [0,1,1,0,0,0|1,0,0]=3 121 B11R1.91 CC(=O)COc1ccccc1 T25944 [0,1,1,0,0,0|2,0,0]=4 122 B11R1.91 CC(=O)NCc1ccccc1 T5924 [0,1,1,0,0,0|1,0,0]=3 123 B11R1.91 CC(=O)OCc1ccccc1 T5615 [0,1,1,0,0,0|0,0,0]=2 124 B11R1.91 NC(=O)NCc1ccccc1 T21213 [0,1,1,0,0,0|1,0,0]=3 125 B11R1.91 NC(=O)N[Hg]c1ccccc1 T28402 [0,1,1,0,0,0|2,0,0]=4 126 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T13669 [0,1,1,0,0,0|1,0,1]=4 127 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T20050 [0,1,1,0,0,0|1,0,1]=4 128 B11R1.91 OC(=O)/C=C/c1ccccc1 T2740 [0,1,1,0,0,0|1,0,1]=4 129 B11R1.91 OC(=O)CCc1ccccc1 T3731 [0,1,1,0,0,0|1,0,0]=3 130 B11R1.91 OC(C=Cc1ccccc1)=O T5646 [0,1,1,0,0,0|1,0,1]=4 131 B11R1.53 COc1ccccc1C(O)=O T5874 [0,1,1,0,0,0|2,0,0]=4 132 B11R1.53 OC(=O)c1ccccc1C=O TN6514 [0,1,1,0,0,0|0,0,1]=3 133 B11R1.53 OCc1ccccc1C(O)=O T36787 [0,1,1,0,0,0|0,0,0]=2 134 B11R1.53 [O-][N+](=O)c1ccccc1C=O T29358 [0,1,1,0,0,0|1,0,1]=4 135 B11R1.87 Cc1ccccc1S(N)(=O)=O T0571 [0,1,1,0,0,0|1,0,1]=4 136 B11R1.87 Nc1ccccc1S(O)(=O)=O T4835 [0,1,1,0,0,0|2,0,0]=4 137 B11R1.156 Cc1cccc(O)c1[N+]([O-])=O T21287 [0,1,1,0,0,0|1,0,1]=4 138 B11R1.156 OC(=O)c1c(O)cccc1O T5873 [0,1,1,0,0,0|1,0,0]=3 139 B11R1.159 Cc1c(Cl)cccc1[N+]([O-])=O T20277 [0,1,1,0,0,0|1,0,1]=4 140 B11R1.159 Cc1cccc(C(O)=O)c1O T1423 [0,1,1,0,0,0|1,0,0]=3 141 B11R1.159 Cc1cccc(c1C)[N+]([O-])=O T33692 [0,1,1,0,0,0|1,0,1]=4 142 B11R1.159 Nc1c(O)cccc1C(O)=O T4707 [0,1,1,0,0,0|1,0,0]=3 143 B11R1.159 OC(=O)c1cccc(O)c1O T4810 [0,1,1,0,0,0|1,0,0]=3 144 B11R1.166 CC(=O)c1ccc(C)cc1O Fr14298 [0,1,1,0,0,0|2,0,0]=4 145 B11R1.166 CC(=O)c1ccc(O)cc1O T3751 [0,1,1,0,0,0|2,0,0]=4 146 B11R1.166 Cc1cc(O)ccc1[N+]([O-])=O T21283 [0,1,1,0,0,0|1,0,1]=4 147 B11R1.166 Cc1ccc(C(O)=O)c(O)c1 T22225 [0,1,1,0,0,0|1,0,0]=3 148 B11R1.166 Nc1ccc(C(O)=O)c(O)c1 T0441 [0,1,1,0,0,0|1,0,0]=3 149 B11R1.166 Nc1ccc(C(O)=O)c(O)c1 T1296 [0,1,1,0,0,0|1,0,0]=3 150 B11R1.166 Nc1ccc(C([O-])=O)c(O)c1 T0020 [0,1,1,0,0,0|1,0,1]=4 151 B11R1.166 OC(=O)c1ccc(Cl)cc1O T0666 [0,1,1,0,0,0|1,0,0]=3 152 B11R1.166 OC(=O)c1ccc(O)cc1O T5890 [0,1,1,0,0,0|1,0,0]=3 153 B11R1.167 CC(=O)c1cc(O)ccc1O TCS2170 [0,1,1,0,0,0|2,0,0]=4 154 B11R1.167 Nc1ccc(Cl)cc1C(O)=O T0567 [0,1,1,0,0,0|1,0,0]=3 155 B11R1.167 Nc1ccc(O)c(c1)C(O)=O T0646 [0,1,1,0,0,0|1,0,0]=3 156 B11R1.167 OC(=O)c1cc(O)ccc1O T2857 [0,1,1,0,0,0|1,0,0]=3 157 B11R1.167 OC(=O)c1nc(Cl)ccc1Cl T19953 [0,1,1,0,0,0|2,0,0]=4 158 B11R2.10 O=C1Cc2ccccc2N1 Fr16741 [1,1,0,0,0,0|2,0,0]=4 159 B11R2.36 Brc1ccc2[nH]ccc2c1 T7473 [1,1,0,0,0,0|2,0,0]=4 160 B11R2.36 Oc1ccc2cc[nH]c2c1 T5682 [1,1,0,0,0,0|2,0,0]=4 161 B13R2.32 O=C1C=Cc2ccccc2C1=O T20410 [0,1,0,0,0,1|1,0,1]=4 162 B13R2.155 Cc1ccc2ccc(=O)oc2c1 T7934 [0,1,0,0,0,1|1,0,1]=4 163 B13R2.155 OC1=Nc2cc(O)ccc2CC1 T5887 [0,1,0,0,0,1|1,0,1]=4 164 B13R2.155 Oc1ccc2ccc(=O)[nH]c2c1 T22226 [0,1,0,0,0,1|1,0,1]=4 165 B13R2.155 Oc1ccc2ccc(=O)oc2c1 T1693 [0,1,0,0,0,1|1,0,1]=4 166 B13R2.162 Oc1cccc2ccc(=O)[nH]c12 T2291 [0,1,0,0,0,1|1,0,1]=4 167 B13R2.328 O=c1[nH]c(=O)c2ccccc2o1 T0258 [0,1,0,0,0,1|1,0,1]=4 168 B13R2.328 Oc1cc(=O)oc2ccccc12 PDK0015 [0,1,0,0,0,1|1,0,1]=4 169 B13R2.369 CN1Cc2ccccc2NC1=O T50006 [0,1,0,0,0,1|1,0,0]=3 170 B13R2.369 Cc1cc2ccccc2[nH]c1=O T50035 [0,1,0,0,0,1|1,0,1]=4 171 B13R2.369 Nc1cc2ccccc2oc1=O TN1243 [0,1,0,0,0,1|1,0,1]=4 172 B13R2.369 O=c1[nH]c2ccccc2[nH]c1=O T20436 [0,1,0,0,0,1|2,0,0]=4 173 B13R2.369 Oc1cc2ccccc2oc1=O T8002 [0,1,0,0,0,1|1,0,1]=4 174 B13R2.3683 Cc1ccc2oc(=O)ccc2c1 T5647 [0,1,0,0,0,1|1,0,1]=4 175 B13R2.3683 Oc1ccc2oc(=O)ccc2c1 T2S0357 [0,1,0,0,0,1|1,0,1]=4 176 B13R2.342 Nc1cccc2c1cc[nH]c2=O T50044 [0,1,0,0,0,1|1,0,1]=4 177 B13R2.342 Oc1cccc2C(=O)CCCc12 T5662 [0,1,0,0,0,1|1,0,0]=3 178 B13R2.371 O=C1C=CC(=O)c2ccccc12 T7048 [0,1,0,0,0,1|1,0,1]=4 179 B13R2.72 CC(=O)c1c[nH]c2ccccc12 T20585 [0,2,0,0,0,0|2,0,0]=4 180 B13R2.72 OC(=O)c1c[nH]c2ccccc12 T5984 [0,2,0,0,0,0|2,0,0]=4 181 B13R2.45 N/C=C1\Cc2ccccc2C1=O T31576 [0,2,0,0,0,0|1,0,0]=3 182 B13R2.3085 O=C1N(C)C(C2=C1C=CC=C2)=O T20314 [0,2,0,0,0,0|1,0,1]=4 183 B13R2.4857 O=C1OC(C2=C1C=CC=C2O)=O T9290 [0,2,0,0,0,0|0,0,1]=3 184 B13R2.11642 Oc1cc2COC(=O)c2c(O)c1 TN5688 [0,2,0,0,0,0|0,0,0]=2 185 B13R2.12159 O=C1C2=C(C=CC=C2)S([N-]1)(=O)=O T19979 [0,2,0,0,0,0|2,0,0]=4 186 B13R2.12159 O=C1NS(=O)(=O)c2ccccc12 T0889 [0,2,0,0,0,0|2,0,0]=4 187 B13R2.12159 O=C1NS(=O)(=O)c2ccccc12 T6974 [0,2,0,0,0,0|2,0,0]=4 188 B13R2.12159 O=C1SS(=O)(=O)c2ccccc12 T14522 [0,2,0,0,0,0|1,1,0]=4 189 B13R2.12159 O=C1[N-]S(=O)(=O)c2ccccc12 T19977 [0,2,0,0,0,0|2,0,0]=4 190 B9R0.2 C/C=C/C=C/C=C/C(O)=O T33059 [0,0,2,0,0,0|0,0,0]=2 191 B9R1.11 COC(=O)c1ccco1 T8022 [0,0,1,0,1,0|1,0,0]=3 192 B11R1.86 OC(=O)Cc1ccccc1O T5308 [0,0,1,0,0,1|1,0,0]=3