0 B12R1.34 C(C)(NC)[C@H](O)C1=CC=CC=C1 LT5056 [0,0,0,0,0,0|0,0,0]=0 1 B12R1.34 CCC(Br)C(=O)C1=CC=CC=C1 RT12924 [0,0,0,0,0,0|2,0,2]=4 2 B12R1.34 CN[C@@H](C)[C@H](O)C1=CC=CC=C1 LT4944 [0,0,0,0,0,0|0,0,0]=0 3 B12R1.34 COC(=O)C(Br)C1=CC=CC=C1 HL2426 [0,0,0,0,0,0|3,0,1]=4 4 B12R1.34 COC(=O)C(Cl)C1=CC=CC=C1 LT6303 [0,0,0,0,0,0|3,0,1]=4 5 B12R1.34 COC(=O)C(O)C1=CC=CC=C1 RT6453 [0,0,0,0,0,0|2,0,1]=3 6 B12R1.34 CON(C)C(=O)C1=CC=CC=C1 YH14235 [0,0,0,0,0,0|2,0,2]=4 7 B12R1.34 NNC(=O)C(O)C1=CC=CC=C1 XJ2183 [0,0,0,0,0,0|2,0,1]=3 8 B12R1.34 N[C@@H](CO)[C@@H](O)C1=CC=CC=C1 RT1894 [0,0,0,0,0,0|3,0,0]=3 9 B12R1.34 N[C@H](CO)[C@H](O)C1=CC=CC=C1 YH02322 [0,0,0,0,0,0|3,0,0]=3 10 B12R1.34 [C@@H](N)(C(=O)OC)C1=CC=CC=C1 JZ1254 [0,0,0,0,0,0|3,0,1]=4 11 B11R1.16 CCCC(C)C1=CC=CC=C1 XJ2276 [1,0,0,0,0,0|2,0,0]=3 12 B11R1.16 CCC[C@H](N)C1=CC=CC=C1 HL2642 [1,0,0,0,0,0|2,0,0]=3 13 B11R1.16 CNCC(C)C1=CC=CC=C1 RT3521 [1,0,0,0,0,0|1,0,0]=2 14 B11R1.16 COCC(=O)C1=CC=CC=C1 XJ2596 [1,0,0,0,0,0|1,0,2]=4 15 B11R1.16 N#CCC(O)C1=CC=CC=C1 RT6095 [1,0,0,0,0,0|2,0,0]=3 16 B11R1.16 N[C@@H](CCO)C1=CC=CC=C1 LT6112 [1,0,0,0,0,0|3,0,0]=4 17 B11R1.16 OCC[C@@H](O)C1=CC=CC=C1 LL1784 [1,0,0,0,0,0|2,0,0]=3 18 B11R1.16 O[C@@H](CCCl)C1=CC=CC=C1 RT6757 [1,0,0,0,0,0|2,0,0]=3 19 B11R1.16 O[C@H](CCCl)C1=CC=CC=C1 LX3302 [1,0,0,0,0,0|2,0,0]=3 20 B11R1.36 CC(=O)C(C)C1=CC=CC=C1 HL0407 [1,0,0,0,0,0|2,0,1]=4 21 B11R1.36 CC(=O)C(N)C1=CC=CC=C1 YH58730 [1,0,0,0,0,0|2,0,1]=4 22 B11R1.36 CC(Br)C(=O)C1=CC=CC=C1 LQ2063 [1,0,0,0,0,0|1,0,2]=4 23 B11R1.36 CC(C)C(=O)C1=CC=CC=C1 XJ1123 [1,0,0,0,0,0|0,0,2]=3 24 B11R1.36 CC(C)C(O)C1=CC=CC=C1 XJ1122 [1,0,0,0,0,0|0,0,0]=1 25 B11R1.36 CC(C1=CC=CC=C1)N(C)C XJ2195 [1,0,0,0,0,0|2,0,0]=3 26 B11R1.36 CC(Cl)C(=O)C1=CC=CC=C1 RT10540 [1,0,0,0,0,0|1,0,2]=4 27 B11R1.36 C[C@@H](N)[C@H](O)C1=CC=CC=C1 RT3084 [1,0,0,0,0,0|0,0,0]=1 28 B11R1.36 NC(=O)[C@H](N)C1=CC=CC=C1 JZ0182 [1,0,0,0,0,0|2,0,1]=4 29 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 JZ1417 [1,0,0,0,0,0|2,0,1]=4 30 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 LX2232 [1,0,0,0,0,0|2,0,1]=4 31 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 XJ0179 [1,0,0,0,0,0|2,0,1]=4 32 B11R1.36 O=C(O)[C@@H](O)C1=CC=CC=C1 XJ4358 [1,0,0,0,0,0|2,0,1]=4 33 B11R1.36 O=C(O)[C@H](O)C1=CC=CC=C1 LT4732 [1,0,0,0,0,0|2,0,1]=4 34 B11R1.36 O=[PH]([O-])C(O)C1=CC=CC=C1 RT12947 [1,0,0,0,0,0|3,0,0]=4 35 B11R1.40 CNC(C)CC1=CC=CN=C1 RT1972 [1,0,0,0,0,0|1,0,0]=2 36 B11R1.40 N#CC(O)CC1=CC=CC=C1 CJ2908 [1,0,0,0,0,0|3,0,0]=4 37 B11R1.40 NC[C@@H](N)CC1=CC=CC=C1 RT1726 [1,0,0,0,0,0|3,0,0]=4 38 B11R1.40 NC[C@H](N)CC1=CC=CC=C1 RT1725 [1,0,0,0,0,0|3,0,0]=4 39 B11R1.40 NNC(=O)CC1=CC=CC=C1 JZ4307 [1,0,0,0,0,0|2,0,1]=4 40 B13R1.21 CNC(C)C(O)C1=CC=C(F)C=C1 RT5943 [0,1,0,0,0,0|0,0,0]=1 41 B13R1.21 CN[C@@H](C)[C@@H](O)C1=CC=C(F)C=C1 RT1394 [0,1,0,0,0,0|0,0,0]=1 42 B13R1.47 CCOC(=O)C(O)C1=CC=CC=C1 JZ2491 [0,1,0,0,0,0|2,0,1]=4 43 B13R1.86 COC(OC)C(C)C1=CC=CC=C1 XJ0183 [0,1,0,0,0,0|2,0,0]=3 44 B13R1.152 CC(=O)C(C)C(=O)C1=CC=CC=C1 LX2407 [0,1,0,0,0,0|1,0,2]=4 45 B13R1.152 C[C@@H]([C@H](O)C1=CC=CC=C1)N(C)C RT3693 [0,1,0,0,0,0|0,0,0]=1 46 B13R1.696 COC(=O)C(O)C1=CC=CC=C1Cl RT7331 [0,1,0,0,0,0|2,0,1]=4 47 B13R1.696 COC(=O)C(O)C1=CC=CC=C1Cl YH54370 [0,1,0,0,0,0|2,0,1]=4 48 B13R2.32 CC1CCC2=C(C=CC=C2)C1=O XJ1811 [0,0,0,1,0,0|1,0,2]=4 49 B13R2.32 O[C@@H]1C=CC2=C(C=CC=C2)[C@H]1O RT11613 [0,0,0,1,0,0|2,0,1]=4 50 B13R2.45 CCC1CC2=C(C=CC=C2)C1=O LX2212 [0,0,0,1,0,0|1,0,2]=4 51 B13R2.8137 O=C(C1=CC=CC=C1)C2CCC2 HL2946 [0,0,0,1,0,0|1,0,2]=4 52 B13R1.135 COC(=O)[C@H](O)CC1=CC=CC=C1 YH33191 [0,0,0,0,0,1|2,0,1]=4 53 B10R1.15 BrCC(Br)C1=CC=CC=C1 HL1223 [2,0,0,0,0,0|2,0,0]=4 54 B10R1.15 C#CC(O)C1=CC=CC=C1 HL2705 [2,0,0,0,0,0|0,0,2]=4 55 B10R1.15 CC(CBr)C1=CC=CC=C1 HL0832 [2,0,0,0,0,0|2,0,0]=4 56 B10R1.15 CCC(C)C1=CC=CC=C1 LL0562 [2,0,0,0,0,0|1,0,0]=3 57 B10R1.15 CC[C@@H](N)C1=CC=CC=C1 HL2472 [2,0,0,0,0,0|1,0,0]=3 58 B10R1.15 CNC(=O)C1=CC=CC=C1 HL0175 [2,0,0,0,0,0|0,0,2]=4 59 B10R1.15 N#CC(O)C1=CC=CC=C1 LL0935 [2,0,0,0,0,0|0,0,2]=4 60 B10R1.15 NCC(=O)C1=CC=CC=C1 LT5895 [2,0,0,0,0,0|0,0,2]=4 61 B10R1.15 OC(CCl)C1=CC=CC=C1 LQ1871 [2,0,0,0,0,0|1,0,0]=3 62 B10R1.15 OC[C@@H](O)C1=CC=CC=C1 LT6111 [2,0,0,0,0,0|1,0,0]=3 63 B10R1.15 OC[C@H](O)C1=CC=CC=C1 LT6110 [2,0,0,0,0,0|1,0,0]=3 64 B10R1.15 [C@H](N)(CO)C1=CC=CC=C1 RT1705 [2,0,0,0,0,0|2,0,0]=4 65 B10R1.17 C(=O)CCC1=CC=CC=C1 LL0373 [2,0,0,0,0,0|2,0,0]=4 66 B10R1.17 C=CCCC1=CC=CC=C1 YH17996 [2,0,0,0,0,0|1,0,1]=4 67 B10R1.17 CCCCC1=CC=CN=C1 XJ0908 [2,0,0,0,0,0|2,0,0]=4 68 B10R1.17 CCCCC1=NC=CC=C1 HL2877 [2,0,0,0,0,0|2,0,0]=4 69 B10R1.17 CCCC[N+]1=CC=CC=C1 HL0679 [2,0,0,0,0,0|2,0,0]=4 70 B10R1.17 CCCNC1=CC=CC=C1 XJ1126 [2,0,0,0,0,0|2,0,0]=4 71 B10R1.17 CCCOC1=CC=CC=C1 XJ1127 [2,0,0,0,0,0|2,0,0]=4 72 B10R1.17 CNCCC1=CC=NC=C1 YH66483 [2,0,0,0,0,0|1,0,0]=3 73 B10R1.17 CNCCC1=NC=CC=C1 RT4594 [2,0,0,0,0,0|1,0,0]=3 74 B10R1.17 CNCCC1=NC=CC=C1 RT4605 [2,0,0,0,0,0|1,0,0]=3 75 B10R1.17 COCCC1=NC=CC=C1 LT3761 [2,0,0,0,0,0|2,0,0]=4 76 B10R1.17 ClCCCC1=CC=CC=C1 LL0372 [2,0,0,0,0,0|2,0,0]=4 77 B10R1.18 CC(=O)CC1=CC=CC=C1 YH22297 [2,0,0,0,0,0|1,0,1]=4 78 B10R1.18 CC(C)CC1=CC=CN=C1 LT3805 [2,0,0,0,0,0|1,0,0]=3 79 B10R1.18 CC(C)CC1=NC=CN=C1 JZ1743 [2,0,0,0,0,0|2,0,0]=4 80 B10R1.18 CC(C)NC1=CC=CC=C1 HL0393 [2,0,0,0,0,0|1,0,0]=3 81 B10R1.18 CN(C)CC1=CC=CC=C1 YH22302 [2,0,0,0,0,0|1,0,0]=3 82 B10R1.18 CS(=O)CC1=CC=CC=C1 RT13178 [2,0,0,0,0,0|2,0,0]=4 83 B10R1.18 C[C@@H](N)CC1=CC=CC=C1 YH66589 [2,0,0,0,0,0|0,0,0]=2 84 B10R1.18 C[C@@H](O)CC1=CC=CC=C1 RT11145 [2,0,0,0,0,0|1,0,0]=3 85 B10R1.18 NC(=O)CC1=CC=CC=C1 LL0344 [2,0,0,0,0,0|1,0,1]=4 86 B10R1.18 NC(=S)CC1=CC=CC=C1 XJ1206 [2,0,0,0,0,0|1,0,1]=4 87 B12R1.16 CCCC(C)C1=CC=C(O)C=C1 RT17651 [1,1,0,0,0,0|2,0,0]=4 88 B12R1.16 CNCC(O)C1=CC=C(O)C=C1 JZ3824 [1,1,0,0,0,0|0,0,0]=2 89 B12R1.16 CNCC(O)C1=CC=C(O)C=C1 LT4056 [1,1,0,0,0,0|0,0,0]=2 90 B12R1.16 CNCC(O)C1=CC=C(O)C=C1 RT4716 [1,1,0,0,0,0|0,0,0]=2 91 B12R1.17 CNCC(=O)C1=CC(O)=CC=C1 RT2728 [1,1,0,0,0,0|0,0,2]=4 92 B12R1.17 CNCC(O)C1=CC=CC(O)=C1 RT0358 [1,1,0,0,0,0|0,0,0]=2 93 B12R1.17 CNC[C@H](O)C1=CC=CC(O)=C1 XJ0007 [1,1,0,0,0,0|0,0,0]=2 94 B12R1.30 CNCCC(O)C1=CC=CC=C1 LT3055 [1,1,0,0,0,0|0,0,0]=2 95 B12R1.30 CNCC[C@@H](O)C1=CC=CC=C1 HL3244 [1,1,0,0,0,0|0,0,0]=2 96 B12R1.107 O=C(O)CC(O)C1=CC=CC=C1 LQ2496 [1,1,0,0,0,0|2,0,0]=4 97 B12R1.20 CC(C)C(=O)C1=CC=C(Cl)C=C1 YH65724 [1,1,0,0,0,0|0,0,2]=4 98 B12R1.20 CC(N)C(O)C1=CC=C(Cl)C=C1 LT5084 [1,1,0,0,0,0|0,0,0]=2 99 B12R1.225 CC(=O)C(O)C1=CC=CC(Cl)=C1 RT11240 [1,1,0,0,0,0|1,0,1]=4 100 B12R1.225 CC(C1=CC=CC(O)=C1)N(C)C RT3091 [1,1,0,0,0,0|2,0,0]=4 101 B12R1.225 C[C@@H](C1=CC(O)=CC=C1)N(C)C YH65470 [1,1,0,0,0,0|2,0,0]=4 102 B12R1.478 CC(C)C(CN)C1=CC=CC=C1 RT1838 [1,1,0,0,0,0|1,0,0]=3 103 B12R1.478 CN(C)C(C#N)C1=CC=CC=C1 JZ4208 [1,1,0,0,0,0|2,0,0]=4 104 B12R1.564 CC(C)(O)C(=O)C1=CC=CC=C1 LT1748 [1,1,0,0,0,0|0,0,2]=4 105 B12R1.564 CC(C)(O)[C@@H](N)C1=CC=CC=C1 YH66511 [1,1,0,0,0,0|1,0,0]=3 106 B12R1.564 CC(C)(O)[C@@H](N)C1=CC=CC=C1 YH66648 [1,1,0,0,0,0|1,0,0]=3 107 B12R1.32 CN(CCO)CC1=CC=CC=C1 RT11841 [1,1,0,0,0,0|2,0,0]=4 108 B12R1.43 CC(CC1=CC=CC=C1)C(=O)O HL0609 [1,1,0,0,0,0|2,0,0]=4 109 B12R1.49 CC1=CC=C(CC(C)C=O)C=C1 XJ5434 [1,1,0,0,0,0|2,0,0]=4 110 B12R1.118 CCN(CC)CC1=CC=CC=C1 HL0428 [1,1,0,0,0,0|2,0,0]=4 111 B12R1.194 CC(C)(CC1=CC=CC=C1)NO RT3121 [1,1,0,0,0,0|1,0,0]=3 112 B12R1.194 CC(C)(CO)CC1=CC=CC=C1 XJ3854 [1,1,0,0,0,0|2,0,0]=4 113 B12R1.194 CNC(C)(C)CC1=CC=CC=C1 RT3481 [1,1,0,0,0,0|0,0,0]=2 114 B14R1.166 CC(NCCO)C(O)C1=CC=CC=C1 RT12628 [0,2,0,0,0,0|0,0,0]=2 115 B14R1.417 CC(CN(C)C)C(=O)C1=CC=CC=C1 RT1383 [0,2,0,0,0,0|0,0,2]=4 116 B12R2.2 C1=CC=C(C2CCCN2)C=C1 HL0594 [1,0,0,1,0,0|2,0,0]=4 117 B12R2.2 C1=CC=C(C2CCCO2)C=C1 YH37915 [1,0,0,1,0,0|1,0,0]=3 118 B12R2.2 C1=CC=C(C2CCNC2)C=C1 YH65152 [1,0,0,1,0,0|1,0,0]=3 119 B12R2.2 C1=CC=C(C2CCNC2)C=C1 YH96657 [1,0,0,1,0,0|1,0,0]=3 120 B12R2.2 C1=CC=C([C@@H]2CCCN2)C=C1 YH65558 [1,0,0,1,0,0|2,0,0]=4 121 B12R2.2 C1=CC=C([C@H]2CCCN2)C=C1 YH07424 [1,0,0,1,0,0|2,0,0]=4 122 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 YH89689 [1,0,0,1,0,0|1,0,0]=3 123 B12R2.2 C1=CN=C(C2CCNC2)C=C1 LT3794 [1,0,0,1,0,0|2,0,0]=4 124 B12R2.116 CC1(C2=CC=CC=C2)CNC1 RT9865 [1,0,0,1,0,0|1,0,0]=3 125 B12R2.1081 N[C@@H]1CCCC2=CC=CC=C21 JZ5559 [1,0,0,1,0,0|2,0,0]=4 126 B12R2.1081 N[C@H]1CCCC2=C1C=CC=C2 XJ5138 [1,0,0,1,0,0|2,0,0]=4 127 B12R2.1081 N[C@H]1CCCC2=CC=CC=C21 JZ5560 [1,0,0,1,0,0|2,0,0]=4 128 B12R2.1081 OC1CCCC2=C1C=CC=N2 YH65731 [1,0,0,1,0,0|2,0,0]=4 129 B12R2.1081 OC1CCCC2=CC=CN=C21 YH35264 [1,0,0,1,0,0|2,0,0]=4 130 B12R2.1081 OC1CCNC2=C1C=CC=C2 YH48820 [1,0,0,1,0,0|2,0,0]=4 131 B12R2.1081 OC1CNCC2=C1C=CC=C2 RT7798 [1,0,0,1,0,0|0,0,0]=2 132 B12R2.18 CC1CC2=C(C=CC=C2)N1N HL3135 [1,0,0,1,0,0|2,0,0]=4 133 B12R2.18 CC1CC2=C(C=CC=C2)N1N LQ4728 [1,0,0,1,0,0|2,0,0]=4 134 B12R2.18 CC1CC2=CC=CC=C2C1=O LQ3991 [1,0,0,1,0,0|0,0,2]=4 135 B12R2.18 N[C@@H]1C2=C(C=CC=C2)C[C@@H]1O JZ4790 [1,0,0,1,0,0|2,0,0]=4 136 B12R2.18 N[C@@H]1C2=CC=CC=C2C[C@@H]1O YH32938 [1,0,0,1,0,0|2,0,0]=4 137 B12R2.18 N[C@H]1C2=CC=CC=C2C[C@H]1O LT4572 [1,0,0,1,0,0|2,0,0]=4 138 B12R2.18 OC1C2=C(C=CC=C2)CC1Br HL2931 [1,0,0,1,0,0|1,0,0]=3 139 B12R2.92 CC1(C)CC1C2=CC=CC=C2 LQ3308 [1,0,0,1,0,0|1,0,0]=3 140 B12R2.24 CC1CCC2=CC=CC=C2N1 XJ1928 [1,0,0,1,0,0|2,0,0]=4 141 B12R2.24 NC1CCC2=C(C=CC=C2)C1 YH65482 [1,0,0,1,0,0|2,0,0]=4 142 B12R2.24 NC1CCC2=CC=CC=C2C1 JZ2198 [1,0,0,1,0,0|2,0,0]=4 143 B12R2.24 N[C@@H]1CCC2=CC=CC=C2C1 JZ5475 [1,0,0,1,0,0|2,0,0]=4 144 B12R2.24 N[C@H]1CCC2=C(C=CC=C2)C1 LQ4317 [1,0,0,1,0,0|2,0,0]=4 145 B14R2.972 CCC(C)C1=CC2=CC=CC=C2O1 LT1799 [0,0,0,1,0,1|1,0,1]=4 146 B14R2.598 C[C@@H]1NC(=O)O[C@@H]1C2=CC=CC=C2 YH38139 [0,1,0,1,0,0|0,0,1]=3 147 B14R2.598 C[C@@H]1NC(=O)O[C@H]1C2=CC=CC=C2 RT9666 [0,1,0,1,0,0|0,0,1]=3 148 B10R1.27 CNC(C)CC1=CC=CS1 RT4640 [1,0,0,0,1,0|1,0,0]=3 149 B10R1.27 CNC(C)CC1=CSC=C1 RT2220 [1,0,0,0,1,0|1,0,0]=3