0 B12R1.43 C(=O)([C@H](N)Cc1ccccc1)O T0689 [0,0,0,0,0,0|0,0,0]=0 1 B12R1.43 CC(Cc1ccccc1)N(C)N T28024 [0,0,0,0,0,0|4,0,0]=4 2 B12R1.43 N[C@@H](Cc1ccccc1)C(O)=O TN1592 [0,0,0,0,0,0|0,0,0]=0 3 B12R1.43 OC(=O)C(=O)Cc1ccccc1 T5251 [0,0,0,0,0,0|1,0,1]=2 4 B12R1.43 OC(=O)C(=O)Nc1ccccc1 T33837 [0,0,0,0,0,0|2,0,1]=3 5 B12R1.43 OC(Cc1ccccc1)C(O)=O T4455 [0,0,0,0,0,0|1,0,0]=1 6 B12R1.43 O[C@@H](Cc1ccccc1)C(O)=O T5290 [0,0,0,0,0,0|1,0,0]=1 7 B12R1.43 O[C@H](Cc1ccccc1)C(O)=O T5274 [0,0,0,0,0,0|1,0,0]=1 8 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(O)=O T40376 [0,0,0,0,0,0|0,0,0]=0 9 B12R1.43 [O-]C(=O)C(=O)Cc1ccccc1 T4891 [0,0,0,0,0,0|1,0,2]=3 10 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N T3377 [0,0,0,0,0,0|0,0,0]=0 11 B11R1.40 C/C(C=O)=C/c1ccccc1 T29898 [1,0,0,0,0,0|1,0,2]=4 12 B11R1.40 CC(Cc1ccccc1)NN T24631 [1,0,0,0,0,0|3,0,0]=4 13 B11R1.91 CC(=O)/C=C/c1ccccc1 TCS1554 [1,0,0,0,0,0|1,0,2]=4 14 B11R1.91 CC(=O)C=Cc1ccccc1 TN6993 [1,0,0,0,0,0|1,0,2]=4 15 B11R1.91 CC(=O)CCc1ccccc1 TCS1709 [1,0,0,0,0,0|1,0,0]=2 16 B11R1.91 CC(=O)COc1ccccc1 T25944 [1,0,0,0,0,0|2,0,0]=3 17 B11R1.91 CC(=O)NCc1ccccc1 T5924 [1,0,0,0,0,0|2,0,0]=3 18 B11R1.91 CC(=O)OCc1ccccc1 T5615 [1,0,0,0,0,0|2,0,0]=3 19 B11R1.91 NC(=O)NCc1ccccc1 T21213 [1,0,0,0,0,0|2,0,0]=3 20 B11R1.91 NC(=O)N[Hg]c1ccccc1 T28402 [1,0,0,0,0,0|3,0,0]=4 21 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T13669 [1,0,0,0,0,0|1,0,2]=4 22 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T20050 [1,0,0,0,0,0|1,0,2]=4 23 B11R1.91 OC(=O)/C=C/c1ccccc1 T2740 [1,0,0,0,0,0|0,0,2]=3 24 B11R1.91 OC(=O)CCc1ccccc1 T3731 [1,0,0,0,0,0|0,0,0]=1 25 B11R1.91 OC(C=Cc1ccccc1)=O T5646 [1,0,0,0,0,0|0,0,2]=3 26 B13R1.133 C(=O)([C@@H](N)Cc1ccc(O)cc1)O T0493 [0,1,0,0,0,0|0,0,0]=1 27 B13R1.133 NC(Cc1ccc(Cl)cc1)C(O)=O T1447 [0,1,0,0,0,0|0,0,0]=1 28 B13R1.133 N[C@@H](Cc1ccc(F)cc1)C(O)=O T19725 [0,1,0,0,0,0|0,0,0]=1 29 B13R1.133 N[C@@H](Cc1ccc(F)cc1)C(O)=O T41274 [0,1,0,0,0,0|0,0,0]=1 30 B13R1.133 N[C@@H](Cc1ccc(O)cc1)C(O)=O TN1596 [0,1,0,0,0,0|0,0,0]=1 31 B13R1.133 N[C@H](Cc1ccc(O)cc1)C(O)=O TN1545 [0,1,0,0,0,0|0,0,0]=1 32 B13R1.133 OC(=O)C(=O)Cc1ccc(O)cc1 T4858 [0,1,0,0,0,0|1,0,1]=3 33 B13R1.133 OC(Cc1ccc(O)cc1)C(O)=O TQ0284 [0,1,0,0,0,0|1,0,0]=2 34 B13R1.133 O[C@@H](Cc1ccc(O)cc1)C(O)=O T39887 [0,1,0,0,0,0|1,0,0]=2 35 B13R1.148 NC(Cc1cccc(O)c1)C(O)=O T13654 [0,1,0,0,0,0|0,0,0]=1 36 B13R1.148 N[C@@H](Cc1cccc(F)c1)C(O)=O T21181 [0,1,0,0,0,0|0,0,0]=1 37 B13R1.148 N[C@@H](Cc1cccc(O)c1)C(O)=O T19922 [0,1,0,0,0,0|0,0,0]=1 38 B13R1.152 N[C@H]([C@@H](O)C(O)=O)c1ccccc1 T5683 [0,1,0,0,0,0|1,0,0]=2 39 B13R1.202 NC(Cc1ccccc1O)C(O)=O T1695 [0,1,0,0,0,0|0,0,0]=1 40 B13R1.418 O/N=C(/Cc1ccccc1)C(O)=O T24140 [0,1,0,0,0,0|0,0,2]=3 41 B13R2.369 CN1Cc2ccccc2NC1=O T50006 [0,0,0,1,0,0|3,0,0]=4 42 B13R2.369 Nc1cc2ccccc2oc1=O TN1243 [0,0,0,1,0,0|0,0,2]=3 43 B13R2.369 Oc1cc2ccccc2oc1=O T8002 [0,0,0,1,0,0|1,0,2]=4 44 B11R1.35 N[C@@H](Cc1c[nH]cn1)C(O)=O T2A2532 [0,0,0,0,1,0|2,0,0]=3 45 B11R1.35 N[C@@H](Cc1c[nH]cn1)C(O)=O T32080 [0,0,0,0,1,0|2,0,0]=3 46 B11R1.35 N[C@@H](Cc1c[nH]cn1)C(O)=O T32735 [0,0,0,0,1,0|2,0,0]=3 47 B11R1.35 N[C@@H](Cc1c[nH]cn1)C(O)=O T4826 [0,0,0,0,1,0|2,0,0]=3 48 B11R1.35 N[C@@H](Cc1cscn1)C(O)=O T20138 [0,0,0,0,1,0|2,0,0]=3 49 B11R1.36 CC(=O)C(=O)c1ccccc1 T7450 [0,0,0,0,1,0|2,0,1]=4 50 B11R1.36 C[C@H](O)[C@H](O)c1ccccc1 TN4002 [0,0,0,0,1,0|2,0,1]=4 51 B11R1.36 NC(C(O)=O)c1ccccc1 T13485 [0,0,0,0,1,0|0,0,0]=1 52 B11R1.36 OC(=O)C(=C)c1ccccc1 T0629 [0,0,0,0,1,0|1,0,1]=3 53 B11R1.36 OC(=O)C(=O)c1ccccc1 T8025 [0,0,0,0,1,0|1,0,1]=3 54 B11R1.36 OC(=O)C(S)c1ccccc1 T26271 [0,0,0,0,1,0|1,0,0]=2 55 B11R1.36 OC(C(O)=O)c1ccccc1 T33320 [0,0,0,0,1,0|1,0,0]=2 56 B11R1.36 OC(C(O)=O)c1ccccc1 T4848 [0,0,0,0,1,0|1,0,0]=2 57 B11R1.36 OC(C([O-])=O)c1ccccc1 T30005 [0,0,0,0,1,0|1,0,1]=3 58 B11R1.36 O[C@@H](C(O)=O)c1ccccc1 T2S0122 [0,0,0,0,1,0|1,0,0]=2 59 B10R1.17 NNCCc1ccccc1 T12441 [2,0,0,0,0,0|2,0,0]=4 60 B10R1.17 NNCCc1ccccc1 T50010 [2,0,0,0,0,0|2,0,0]=4 61 B10R1.17 O=C/C=C/c1ccccc1 T3S1553 [2,0,0,0,0,0|0,0,2]=4 62 B10R1.17 O=CC=Cc1ccccc1 T4S1551 [2,0,0,0,0,0|0,0,2]=4 63 B10R1.17 O=CCCc1ccccc1 T20312 [2,0,0,0,0,0|0,0,0]=2 64 B10R1.17 OCCCc1ccccc1 T3754 [2,0,0,0,0,0|0,0,1]=3 65 B10R1.17 OCCOc1ccccc1 T20293 [2,0,0,0,0,0|1,0,1]=4 66 B10R1.18 CC(N)Cc1ccccc1 T25082 [2,0,0,0,0,0|0,0,1]=3 67 B10R1.18 C[C@H](N)Cc1ccccc1 T31405L2 [2,0,0,0,0,0|0,0,1]=3 68 B12R1.32 NC(CC=C)Cc1ccccc1 T25044 [1,1,0,0,0,0|1,0,0]=3 69 B12R1.21 CC(=O)CCc1ccc(O)cc1 T2S0633 [1,1,0,0,0,0|1,0,0]=3 70 B12R1.21 CC(=O)OCc1ccc(C)cc1 T20468 [1,1,0,0,0,0|2,0,0]=4 71 B12R1.21 CC(=O)OCc1ccc(Cl)cc1 T33897 [1,1,0,0,0,0|2,0,0]=4 72 B12R1.21 CC1=CC=C(C=C1)\C=C\C(=O)O PDK0101 [1,1,0,0,0,0|0,0,2]=4 73 B12R1.21 C[C@@H](O)CCc1ccc(O)cc1 T19924 [1,1,0,0,0,0|1,0,1]=4 74 B12R1.21 C[C@H](O)CCc1ccc(O)cc1 TN4909 [1,1,0,0,0,0|1,0,1]=4 75 B12R1.21 O=C(O)C=CC1=CC=C(O)C=C1 T7053 [1,1,0,0,0,0|0,0,2]=4 76 B12R1.21 OC(=O)/C=C/c1ccc(O)cc1 T2863 [1,1,0,0,0,0|0,0,2]=4 77 B12R1.21 OC(=O)/C=C\c1ccc(O)cc1 TN6840 [1,1,0,0,0,0|0,0,2]=4 78 B12R1.21 OC(=O)C=Cc1ccc(Cl)cc1 TN6604 [1,1,0,0,0,0|0,0,2]=4 79 B12R1.21 OC(=O)CCc1ccc(O)cc1 T2862 [1,1,0,0,0,0|0,0,0]=2 80 B12R1.21 OC(=O)COc1ccc(Cl)cc1 T30866 [1,1,0,0,0,0|1,0,0]=3 81 B12R1.21 c1(ccc(cc1)CC[C@@H](O)C)O T34321 [1,1,0,0,0,0|1,0,1]=4 82 B12R1.27 COC(=O)/C=C/c1ccccc1 T5552 [1,1,0,0,0,0|0,0,2]=4 83 B12R1.27 COC(=O)C=Cc1ccccc1 TN6703 [1,1,0,0,0,0|0,0,2]=4 84 B12R1.27 COC(=O)CCc1ccccc1 T9513 [1,1,0,0,0,0|0,0,0]=2 85 B12R1.107 CC(=O)CC(=O)c1ccccc1 T20345 [1,1,0,0,0,0|1,0,1]=4 86 B12R1.107 CC(CC(O)=O)c1ccccc1 T19125 [1,1,0,0,0,0|0,0,0]=2 87 B12R1.125 OC(=O)/C=C/c1ccccc1O T7991 [1,1,0,0,0,0|0,0,2]=4 88 B12R1.125 OC(=O)C=Cc1ccccc1Cl TN6659 [1,1,0,0,0,0|0,0,2]=4 89 B12R1.125 OC(=O)CCc1ccccc1O T4892 [1,1,0,0,0,0|0,0,0]=2 90 B12R1.226 CC(O)CCc1cccc(O)c1 TN5707 [1,1,0,0,0,0|1,0,1]=4 91 B12R1.226 Cc1cccc(OCC(O)=O)c1 T21217 [1,1,0,0,0,0|1,0,0]=3 92 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 T19408 [1,1,0,0,0,0|0,0,2]=4 93 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 T7453 [1,1,0,0,0,0|0,0,2]=4 94 B12R1.226 OC(=O)/C=C/c1cccc(F)c1 T21182 [1,1,0,0,0,0|0,0,2]=4 95 B12R1.226 OC(=O)CCc1cccc(O)c1 T7437 [1,1,0,0,0,0|0,0,0]=2 96 B12R1.104 Cn1cnc(C[C@H](N)C(O)=O)c1 T4934 [0,1,0,0,1,0|2,0,0]=4 97 B12R1.104 N[C@@H](Cc1c[nH]c(I)n1)C(O)=O T24974 [0,1,0,0,1,0|2,0,0]=4 98 B12R1.108 COC(=O)[C@@H](N)Cc1c[nH]cn1 T3937 [0,1,0,0,1,0|2,0,0]=4 99 B12R1.145 Cn1cncc1C[C@H](N)C(O)=O T8274 [0,1,0,0,1,0|2,0,0]=4 100 B12R1.298 NNC(Cc1c[nH]cn1)C(O)=O T33440 [0,1,0,0,1,0|2,0,0]=4 101 B12R1.20 N[C@H](C(O)=O)c1ccc(F)cc1 T21102 [0,1,0,0,1,0|0,0,0]=2 102 B12R1.20 N[C@H](C(O)=O)c1ccc(O)cc1 T4785 [0,1,0,0,1,0|0,0,0]=2 103 B12R1.20 OC(C(O)=O)c1ccc(O)cc1 T5263 [0,1,0,0,1,0|1,0,0]=3 104 B12R1.225 CC(C(O)=O)c1cccc(O)c1 T29313 [0,1,0,0,1,0|1,0,0]=3 105 B12R1.225 N[C@H](C(O)=O)C1=CC(O)=CC=C1 T23291 [0,1,0,0,1,0|0,0,0]=2 106 B12R1.225 OC(C(O)=O)c1cccc(O)c1 T7634 [0,1,0,0,1,0|1,0,0]=3 107 B12R1.225 OC1=CC([C@@H](C(O)=O)N)=CC=C1 T23259 [0,1,0,0,1,0|0,0,0]=2 108 B12R1.253 CC(C)(C(N)=O)c1ccccc1 T32110 [0,1,0,0,1,0|2,0,0]=4 109 B12R1.253 CC(O)(C(N)=O)c1ccccc1 T25117 [0,1,0,0,1,0|2,0,0]=4 110 B12R1.478 CCC(C(O)=O)c1ccccc1 T0631 [0,1,0,0,1,0|1,0,0]=3 111 B14R1.679 NC(CCC1C=CC(N)C=C1)C(O)=O T23724 [0,1,0,0,0,1|0,0,2]=4 112 B14R1.679 N[C@@H](CCc1ccc(O)cc1)C(O)=O T25506 [0,1,0,0,0,1|0,0,0]=2 113 B14R1.3 N[C@@H](Cc1ccc(cc1)C#C)C(O)=O T10142 [0,2,0,0,0,0|0,0,0]=2 114 B14R1.132 OC(C(O)c1ccc(O)cc1)C(O)=O TN2702 [0,2,0,0,0,0|1,0,0]=3 115 B14R1.134 COC(=O)C(Cl)Cc1ccc(Cl)cc1 T30893 [0,2,0,0,0,0|1,0,0]=3 116 B14R1.134 COC(=O)C(O)Cc1ccc(O)cc1 TN4552 [0,2,0,0,0,0|1,0,0]=3 117 B14R1.134 COC(=O)[C@@H](N)Cc1ccc(Cl)cc1 T41143 [0,2,0,0,0,0|0,0,0]=2 118 B14R1.686 NC(CC1=CC=C(O)C(O)=C1)C(O)=O T15138 [0,2,0,0,0,0|0,0,0]=2 119 B14R1.686 NC(Cc1ccc(O)c(O)c1)C([O-])=O T32701 [0,2,0,0,0,0|0,0,1]=3 120 B14R1.686 N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O T5280 [0,2,0,0,0,0|0,0,0]=2 121 B14R1.686 N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O T5568 [0,2,0,0,0,0|0,0,0]=2 122 B14R1.686 N[C@@H](Cc1ccc(O)c(N)c1)C(O)=O T31423 [0,2,0,0,0,0|0,0,0]=2 123 B14R1.686 N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O T0848 [0,2,0,0,0,0|0,0,0]=2 124 B14R1.686 N[C@@H](Cn1ccc(=O)c(O)c1)C(O)=O T6569 [0,2,0,0,0,0|1,0,0]=3 125 B14R1.686 OC(Cc1ccc(O)c(O)c1)C([O-])=O T2944 [0,2,0,0,0,0|1,0,1]=4 126 B14R1.686 O[C@H](Cc1ccc(O)c(O)c1)C(O)=O T3227 [0,2,0,0,0,0|1,0,0]=3 127 B14R1.6049 CC(Oc1ccc(Cl)cc1C)C(O)=O T20632 [0,2,0,0,0,0|2,0,0]=4 128 B14R1.6049 CC(Oc1ccc(Cl)cc1C)C(O)=O T30902 [0,2,0,0,0,0|2,0,0]=4 129 B14R1.6049 NC(Cn1ccc(=O)[nH]c1=O)C(O)=O T50094 [0,2,0,0,0,0|2,0,0]=4 130 B14R1.6049 N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O T13456 [0,2,0,0,0,0|2,0,0]=4 131 B14R1.7626 CC(C)(Oc1ccc(Cl)cc1)C(O)=O T0061 [0,2,0,0,0,0|2,0,0]=4 132 B14R1.7626 CC(C)(Oc1ccc(Cl)cc1)C(O)=O T33053 [0,2,0,0,0,0|2,0,0]=4 133 B14R1.7626 C[C@](C(O)=O)(N)CC1=CC=C(O)C=C1 T22368 [0,2,0,0,0,0|0,0,0]=2 134 B14R1.7626 N[C@](CC1=CC=C(O)C=C1)(C)C(O)=O T20700 [0,2,0,0,0,0|0,0,0]=2 135 B14R2.781 OC(=O)[C@H]1Cc2ccccc2CN1 T19616 [0,0,0,1,0,1|1,0,0]=3 136 B14R2.8188 N[C@H]1Cc2ccccc2N(O)C1=O T24617 [0,1,0,1,0,0|0,0,0]=2 137 B10R1.15 O=CC(=O)c1ccccc1 T38465 [1,0,0,0,1,0|1,0,1]=4 138 B10R1.15 OC(C=C)c1ccccc1 T50007 [1,0,0,0,1,0|2,0,0]=4 139 B10R1.15 OCC(O)c1ccccc1 T1346 [1,0,0,0,1,0|1,0,1]=4 140 B10R1.66 OC(=O)CCc1c[nH]cn1 T9494 [1,0,0,0,1,0|2,0,0]=4 141 B10R1.66 OC(=O)CCc1ccc[nH]1 T21185 [1,0,0,0,1,0|1,0,0]=3 142 B10R1.23 N[C@H](C(O)=O)c1ccsc1 T38311 [0,0,0,0,2,0|1,0,0]=3 143 B12R1.252 CC(=O)OCCc1ccccc1 TN6877 [1,0,0,0,0,1|1,0,0]=3 144 B12R1.252 OC(=O)CCCc1ccccc1 T5886 [1,0,0,0,0,1|0,0,0]=2 145 B12R1.252 [O-]C(=O)CCCc1ccccc1 T1535 [1,0,0,0,0,1|0,0,1]=3 146 B14R1.423 OC(=O)CNC(=O)Cc1ccccc1 T5217 [0,0,0,0,0,2|1,0,1]=4