0 B12R1.32 CN(CCO)CC1=CC=CC=C1 B39619 [0,0,0,0,0,0|2,0,2]=4 1 B11R1.28 BrCCCCC1=CC=CC=C1 B52867 [1,0,0,0,0,0|2,0,1]=4 2 B11R1.28 C=CCOCC1=CC=CC=C1 A52780 [1,0,0,0,0,0|3,0,0]=4 3 B11R1.28 O=CCCOC1=CC=CC=C1 P49880 [1,0,0,0,0,0|2,0,0]=3 4 B11R1.28 O=CCOCC1=CC=CC=C1 B24494 [1,0,0,0,0,0|2,0,0]=3 5 B11R1.28 OCCCCC1=CC=CC=C1 P69087 [1,0,0,0,0,0|1,0,2]=4 6 B11R1.40 C#C[C@@H](O)CC1=CC=CC=C1 P52407 [1,0,0,0,0,0|2,0,1]=4 7 B11R1.40 C[C@@H](C#N)NC1=CC=CC=C1 P38171 [1,0,0,0,0,0|2,0,1]=4 8 B11R1.40 N[C@@H](CO)CC1=CC=CC=C1 P69082 [1,0,0,0,0,0|1,0,2]=4 9 B11R1.40 N[C@H](CO)CC1=CC=CC=C1 A38136 [1,0,0,0,0,0|1,0,2]=4 10 B11R1.40 N[C@H](CO)CC1=CC=CC=C1 P64903 [1,0,0,0,0,0|1,0,2]=4 11 B11R1.40 OC[C@@H](Br)CC1=CC=CC=C1 B50151 [1,0,0,0,0,0|1,0,2]=4 12 B11R1.40 OC[C@@H](Cl)CC1=CC=CC=C1 C50161 [1,0,0,0,0,0|1,0,2]=4 13 B13R1.1327 CC(C)(CC=O)SC1=CC=CC=C1 M64695 [0,1,0,0,0,0|2,0,0]=3 14 B13R2.31 O=C1CC(OC2=CC=CC=C2)C1 P13335 [0,0,0,1,0,0|2,0,0]=3 15 B13R2.64 C1=CC=C(CC2=NC=CN2)C=C1 B38260 [0,0,0,1,0,0|2,0,1]=4 16 B13R2.64 C1=CC=C(CN2CC=CC2)C=C1 B12263 [0,0,0,1,0,0|3,0,0]=4 17 B13R2.135 CC1=C(C=O)C2=C(C=CC=C2)N1 M53912 [0,0,0,1,0,0|2,0,1]=4 18 B13R2.328 CC1=CC(=O)C2=C(C=CC=C2)N1 M53903 [0,0,0,1,0,0|2,0,1]=4 19 B13R2.328 CC1=NC2=C(C=CC=C2)C(=O)O1 M51186 [0,0,0,1,0,0|2,0,1]=4 20 B13R2.328 O=C1CC2=C(C=CC=C2)C(=O)N1 Q67745 [0,0,0,1,0,0|1,0,1]=3 21 B13R2.328 O=C1CC2=C(C=CC=C2)C(=O)O1 C68327 [0,0,0,1,0,0|2,0,1]=4 22 B13R2.328 O=C1NC(=S)NC2=C1C=CC=C2 T62223 [0,0,0,1,0,0|2,0,1]=4 23 B11R1.16 C=CC[C@@H](N)C1=CC=CC=C1 P54139 [0,0,0,0,1,0|3,0,0]=4 24 B10R1.17 BrCCCC1=CC=CC=C1 B49960 [2,0,0,0,0,0|1,0,1]=4 25 B10R1.17 C#CCCC1=CC=CC=C1 P62501 [2,0,0,0,0,0|1,0,1]=4 26 B10R1.17 C=CCOC1=CC=CC=C1 A68573 [2,0,0,0,0,0|2,0,0]=4 27 B10R1.17 C=COCC1=CC=CC=C1 B26636 [2,0,0,0,0,0|2,0,0]=4 28 B10R1.17 CCNCC1=CC=CC=C1 B39547 [2,0,0,0,0,0|1,0,1]=4 29 B10R1.17 CNCCC1=CC=CN=C1 M46974 [2,0,0,0,0,0|1,0,1]=4 30 B10R1.17 O=CC#CC1=CC=CC=C1 P68152 [2,0,0,0,0,0|0,0,2]=4 31 B10R1.17 [Mg+]CCCC1=CC=CC=C1 P31712 [2,0,0,0,0,0|1,0,1]=4 32 B10R1.18 CC(=O)CC1=CC=NC=C1 P49256 [2,0,0,0,0,0|1,0,1]=4 33 B10R1.18 CC(=O)CC1=NC=CC=C1 P15826 [2,0,0,0,0,0|1,0,1]=4 34 B10R1.18 CC(=O)NC1=CC=CC=C1 A60649 [2,0,0,0,0,0|1,0,1]=4 35 B10R1.18 CC(C)NC1=CC=CC=C1 P69278 [2,0,0,0,0,0|1,0,1]=4 36 B10R1.18 N=C(N)CC1=CC=CC=C1 P22633 [2,0,0,0,0,0|1,0,1]=4 37 B10R1.18 NC(=O)CC1=CC=CC=C1 P69172 [2,0,0,0,0,0|1,0,1]=4 38 B12R1.8 O=CCCOCC1=CC=CC=C1 B1995 [1,1,0,0,0,0|1,0,0]=3 39 B12R1.30 O=CNCC(=O)C1=CC=CC=C1 X51780 [1,1,0,0,0,0|0,0,1]=3 40 B12R1.252 CC(=O)COCC1=CC=CC=C1 B22478 [1,1,0,0,0,0|2,0,0]=4 41 B12R1.252 O=C(O)CCCC1=NC=CC=C1 P50052 [1,1,0,0,0,0|2,0,0]=4 42 B12R1.252 O=C(O)CCNC1=CC=CC=C1 P50051 [1,1,0,0,0,0|2,0,0]=4 43 B12R1.252 O=C(O)COCC1=CC=CC=C1 B67512 [1,1,0,0,0,0|2,0,0]=4 44 B12R1.43 C=C(CC1=CC=CC=C1)C(=O)O B39587 [1,1,0,0,0,0|0,0,2]=4 45 B12R1.43 CC(=O)[C@@H](C)CC1=CC=CC=C1 M54757 [1,1,0,0,0,0|0,0,0]=2 46 B12R1.43 C[C@H](OC1=CC=CC=C1)C(=O)Cl P51914 [1,1,0,0,0,0|1,0,0]=3 47 B12R1.43 C[C@H](OC1=CC=CC=C1)C(=O)O P69450 [1,1,0,0,0,0|1,0,0]=3 48 B12R1.43 NC(=O)[C@@H](N)CC1=CC=CC=C1 A67883 [1,1,0,0,0,0|1,0,0]=3 49 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O A52116 [1,1,0,0,0,0|1,0,0]=3 50 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O P69134 [1,1,0,0,0,0|1,0,0]=3 51 B12R1.43 N[C@@H](CC1=CC=NC=C1)C(=O)O A49500 [1,1,0,0,0,0|2,0,0]=4 52 B12R1.43 N[C@@H](CC1=CC=NC=C1)C(=O)O A49660 [1,1,0,0,0,0|2,0,0]=4 53 B12R1.43 N[C@@H](CC1=CN=CC=C1)C(=O)O A49659 [1,1,0,0,0,0|2,0,0]=4 54 B12R1.43 N[C@@H](CC1=NC=CC=C1)C(=O)O A46684 [1,1,0,0,0,0|2,0,0]=4 55 B12R1.43 N[C@H](CC1=CC=NC=C1)C(=O)O A61463 [1,1,0,0,0,0|2,0,0]=4 56 B12R1.43 N[C@H](CC1=CN=CC=C1)C(=O)O A60776 [1,1,0,0,0,0|2,0,0]=4 57 B12R1.43 O=C(Cl)[C@@H](Br)CC1=CC=CC=C1 B6285 [1,1,0,0,0,0|1,0,0]=3 58 B12R1.43 O=C(O)[C@@H](Br)CC1=CC=CC=C1 B8639 [1,1,0,0,0,0|1,0,0]=3 59 B12R1.43 O=C(O)[C@@H](O)CC1=CC=CC=C1 H49929 [1,1,0,0,0,0|1,0,0]=3 60 B12R1.43 O=C(O)[C@H](O)CC1=CC=CC=C1 H49928 [1,1,0,0,0,0|1,0,0]=3 61 B12R1.43 O=C([O-])N(O)CC1=CC=CC=C1 B49301 [1,1,0,0,0,0|2,0,0]=4 62 B12R1.118 CN[C@H](CO)CC1=CC=CC=C1 M39108 [1,1,0,0,0,0|0,0,1]=3 63 B12R1.118 NC[C@@H](CO)CC1=CC=CC=C1 A53136 [1,1,0,0,0,0|0,0,2]=4 64 B12R1.118 OCC(CO)CC1=CC=CC=C1 B66122 [1,1,0,0,0,0|0,0,2]=4 65 B12R1.194 C#CC(C)(C)CC1=CC=CC=C1 D60075 [1,1,0,0,0,0|1,0,1]=4 66 B12R1.39 CC(C)(CC=O)C1=CC=CC=C1 M54755 [0,1,0,0,1,0|1,0,0]=3 67 B12R1.107 C=C(NC(C)=O)C1=CC=CC=C1 P52545 [0,1,0,0,1,0|0,0,2]=4 68 B12R1.107 CC(=O)N[C@H](C)C1=CC=CC=C1 P65406 [0,1,0,0,1,0|0,0,0]=2 69 B12R1.107 CC(=O)O[C@@H](C)C1=CC=CC=C1 P38479 [0,1,0,0,1,0|1,0,0]=3 70 B12R1.107 CN(CC(=O)O)C1=CC=CC=C1 M52117 [0,1,0,0,1,0|2,0,0]=4 71 B12R1.107 C[C@@H](CC(=O)O)C1=CC=CC=C1 P69050 [0,1,0,0,1,0|1,0,0]=3 72 B12R1.107 C[C@@H](NC(N)=O)C1=CC=CC=C1 P65387 [0,1,0,0,1,0|0,0,0]=2 73 B12R1.107 C[C@H](NC(N)=O)C1=CC=CC=C1 P65388 [0,1,0,0,1,0|0,0,0]=2 74 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CC=C1 A38671 [0,1,0,0,1,0|2,0,0]=4 75 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CC=C1 A52121 [0,1,0,0,1,0|2,0,0]=4 76 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CC=C1 A67450 [0,1,0,0,1,0|2,0,0]=4 77 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 A50069 [0,1,0,0,1,0|2,0,0]=4 78 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 A52115 [0,1,0,0,1,0|2,0,0]=4 79 B12R1.107 O=C(O)C[C@H](O)C1=CC=CC=C1 H69518 [0,1,0,0,1,0|2,0,0]=4 80 B14R1.5978 N[C@H](CC(=O)O)CC1=CC=CC(Cl)=C1 A52761 [0,2,0,0,0,0|2,0,0]=4 81 B14R1.5978 N[C@H](CC(=O)O)CC1=CC=CC(Cl)=C1 A52762 [0,2,0,0,0,0|2,0,0]=4 82 B14R1.423 O=C(O)CNC(=O)CC1=CC=CC=C1 P38680 [0,2,0,0,0,0|1,0,1]=4 83 B14R1.549 CC(=O)N[C@H](CO)CC1=CC=CC=C1 H54874 [0,2,0,0,0,0|0,0,0]=2 84 B14R1.425 N[C@@H](CC1=CC=CC=C1)[C@@H](O)C(=O)O A62968 [0,2,0,0,0,0|2,0,0]=4 85 B14R1.425 N[C@H](CC1=CC=CC=C1)[C@H](O)C(=O)O A52987 [0,2,0,0,0,0|2,0,0]=4 86 B14R1.337 CC1=C(C[C@@H](N)CC(=O)O)C=CC=C1 A54871 [0,2,0,0,0,0|2,0,0]=4 87 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 P24713 [1,0,0,1,0,0|1,0,1]=4 88 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 P25684 [1,0,0,1,0,0|1,0,1]=4 89 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 P25740 [1,0,0,1,0,0|1,0,1]=4 90 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 P26657 [1,0,0,1,0,0|1,0,1]=4 91 B12R2.23 O=C1CC[C@@H]1C2=CC=CC=C2 P13262 [1,0,0,1,0,0|1,0,0]=3 92 B12R2.41 C1=CC2=C(C=C1)CCNCC2 T10517 [1,0,0,1,0,0|1,0,1]=4 93 B12R2.1081 C[C@@H]1NCCC2=C1C=CC=C2 M54143 [1,0,0,1,0,0|1,0,1]=4 94 B12R2.1081 C[C@@H]1NCCC2=C1C=CC=C2 M67524 [1,0,0,1,0,0|1,0,1]=4 95 B12R2.1081 O=C1CCCC2=C1C=CC=N2 D0654 [1,0,0,1,0,0|2,0,0]=4 96 B12R2.1081 O=C1CCCC2=C1C=CN=C2 D69568 [1,0,0,1,0,0|2,0,0]=4 97 B12R2.1081 O=C1CCCC2=C1C=NC=C2 D52235 [1,0,0,1,0,0|2,0,0]=4 98 B12R2.1081 O=C1CCCC2=CC=CN=C12 D51765 [1,0,0,1,0,0|2,0,0]=4 99 B12R2.1081 O=C1CCNC2=C1C=CC=C2 D39113 [1,0,0,1,0,0|2,0,0]=4 100 B12R2.1081 O=C1CCOC2=C1C=CC=C2 C67858 [1,0,0,1,0,0|2,0,0]=4 101 B12R2.1081 O=C1COCC2=C1C=CC=C2 I4950 [1,0,0,1,0,0|2,0,0]=4 102 B12R2.1081 O=C1CSCC2=C1C=CC=C2 T62209 [1,0,0,1,0,0|2,0,0]=4 103 B12R2.1081 O=C1NC=NC2=C1C=CC=C2 H10800 [1,0,0,1,0,0|1,0,1]=4 104 B12R2.1081 O=C1NCCC2=C1C=CC=C2 D37571 [1,0,0,1,0,0|0,0,0]=2 105 B12R2.1081 O=C1NCCC2=C1C=CC=N2 D48818 [1,0,0,1,0,0|1,0,0]=3 106 B12R2.1081 O=C1NCCC2=C1C=NC=C2 D13447 [1,0,0,1,0,0|1,0,0]=3 107 B12R2.1081 O=C1NCCC2=CC=CN=C12 D48817 [1,0,0,1,0,0|1,0,0]=3 108 B12R2.1081 O=C1OCCC2=C1C=CC=C2 C51549 [1,0,0,1,0,0|1,0,0]=3 109 B12R2.18 C[C@H]1CC2=C(C=CC=C2)C1=O M4716 [1,0,0,1,0,0|0,0,0]=2 110 B12R2.24 C[C@@H]1CNC2=C(C=CC=C2)C1 M52877 [1,0,0,1,0,0|1,0,1]=4 111 B12R2.32 C#CC1CC2=C(C=CC=C2)C1 E64385 [1,0,0,1,0,0|1,0,1]=4 112 B12R2.32 CNC1CC2=C(C=CC=C2)C1 M62130 [1,0,0,1,0,0|0,0,1]=3 113 B12R2.22 O=C1CC(C2=CC=CC=C2)C1 P15205 [0,0,0,1,1,0|1,0,0]=3 114 B12R2.2028 CN1NC(=O)C2=C1C=CC=C2 M48798 [0,0,0,1,1,0|1,0,0]=3 115 B12R2.2028 N[C@H]1NC(=O)C2=C1C=CC=C2 A48795 [0,0,0,1,1,0|1,0,0]=3 116 B12R2.2028 O=C1O[C@@H](Br)C2=C1C=CC=C2 B47761 [0,0,0,1,1,0|2,0,0]=4 117 B12R2.2028 O=C1O[C@H](O)C2=C1C=CC=C2 H37964 [0,0,0,1,1,0|2,0,0]=4 118 B14R2.436 O=C1CC(OCC2=CC=CC=C2)C1 B8236 [0,0,0,1,0,1|1,0,0]=3 119 B14R2.8235 CC1=NC2=C(C=C(Br)C=C2)C(=O)N1 B51123 [0,1,0,1,0,0|1,0,1]=4 120 B14R2.29365 CC1=CC2=C(C=CC(Br)=C2)C(=O)N1 B53782 [0,1,0,1,0,0|0,0,2]=4 121 B14R2.29365 CC1=NC2=C(C=CC(Br)=C2)C(=O)N1 B51124 [0,1,0,1,0,0|1,0,1]=4 122 B14R2.19 O=C1CCN(CC2=CC=CC=C2)C1 B6949 [0,1,0,1,0,0|2,0,0]=4 123 B14R2.19 O=C1C[C@H](CC2=CC=CC=C2)CO1 B54554 [0,1,0,1,0,0|1,0,0]=3 124 B14R2.19 O=C1N[C@H](CC2=CC=CC=C2)CO1 B27980 [0,1,0,1,0,0|0,0,0]=2 125 B14R2.19 S=C1N[C@@H](CC2=CC=CC=C2)CS1 B52611 [0,1,0,1,0,0|0,1,0]=3 126 B14R2.29496 CC1=NC(C)(C)CC2=C1C=CC=C2 T61716 [0,1,0,1,0,0|1,0,1]=4 127 B10R1.15 C#C[C@@H](C)C1=CC=CC=C1 B64382 [1,0,0,0,1,0|1,0,1]=4 128 B10R1.15 CN[C@H](C)C1=CC=CC=C1 M50312 [1,0,0,0,1,0|0,0,1]=3 129 B10R1.15 CN[C@H](C)C1=CC=CC=C1 M52164 [1,0,0,0,1,0|0,0,1]=3 130 B10R1.15 C[C@@H](CN)C1=CC=CC=C1 P37912 [1,0,0,0,1,0|1,0,1]=4 131 B10R1.15 C[C@@H](CN)C1=CC=CC=C1 P39584 [1,0,0,0,1,0|1,0,1]=4 132 B10R1.15 C[C@@H](CN)C1=CC=CC=C1 P60945 [1,0,0,0,1,0|1,0,1]=4 133 B10R1.15 C[C@@H](NO)C1=CC=CC=C1 P10845 [1,0,0,0,1,0|0,0,1]=3 134 B10R1.15 O=CC(=O)C1=CC=CC=C1 P48113 [1,0,0,0,1,0|1,0,1]=4