0 B11R1.40 CNC(=O)NC1=CC=CC=C1 D77088 [0,0,0,0,0,0|2,0,1]=3 1 B11R1.40 COC(=N)CC1=CC=CC=C1 C10559 [0,0,0,0,0,0|2,0,1]=3 2 B11R1.40 N#C[C@@H](N)CC1=CC=CC=C1 D76472 [0,0,0,0,0,0|3,0,0]=3 3 B11R1.40 N[C@H](CF)CC1=CC=CC=C1 AC6790 [0,0,0,0,0,0|3,0,0]=3 4 B11R1.40 N[C@H](CF)CC1=CC=CC=C1 AC6791 [0,0,0,0,0,0|3,0,0]=3 5 B10R1.17 ICCCC1=CN=CC=C1 E70092 [1,0,0,0,0,0|3,0,0]=4 6 B10R1.18 CC(C)NC1=NC=CC=C1 D86001 [1,0,0,0,0,0|2,0,0]=3 7 B10R1.18 O=C(O)CC1=CC=CC=C1 AT24078 [1,0,0,0,0,0|2,0,1]=4 8 B12R1.32 NCC[C@H](F)CC1=CC=CC=C1 D76607 [0,1,0,0,0,0|2,0,0]=3 9 B12R1.43 N[13C@@H](CC1=CC=CC=C1)C(=O)O D98682 [0,1,0,0,0,0|3,0,0]=4 10 B12R2.18 N[C@@H]1C2=C(C=CC=C2)C[C@@H]1F E72947 [0,0,0,1,0,0|3,0,0]=4 11 B12R2.18 N[C@H]1CC2=C(C=CC=C2)[C@H]1O C74202 [0,0,0,1,0,0|3,0,0]=4 12 B12R2.18 [2H]C1=CC2=C(C=CC=C2)N1C AC6975 [0,0,0,1,0,0|1,0,2]=4 13 B12R2.23 OC1CCC1C2=CC=CC=C2 84063 [0,0,0,1,0,0|2,0,0]=3 14 B12R2.23 O[C@@H]1CO[C@@H]1C2=CC=CC=C2 E73295 [0,0,0,1,0,0|3,0,0]=4 15 B12R2.23 O[C@H]1CO[C@@H]1C2=CC=CC=C2 E73297 [0,0,0,1,0,0|3,0,0]=4 16 B12R2.24 N[C@@H]1CNC2=C(C=CC=C2)C1 71293 [0,0,0,1,0,0|3,0,0]=4 17 B12R2.24 N[C@H]1CCC2=CC=CN=C2C1 C14593 [0,0,0,1,0,0|3,0,0]=4 18 B12R2.24 O=C1CC2=C(C=CN=C2)CN1 86460 [0,0,0,1,0,0|2,0,1]=4 19 B12R2.2058 C1=CC(CC2CNC2)=CC=N1 E72899 [0,0,0,1,0,0|3,0,0]=4 20 B12R2.2058 C1=CC(NC2CCC2)=CC=N1 D74722 [0,0,0,1,0,0|3,0,0]=4 21 B12R2.2058 C1=CC=C(CC2CNC2)C=C1 P15109 [0,0,0,1,0,0|2,0,0]=3 22 B12R2.2058 C1=CN=C(NC2CCC2)C=C1 D74717 [0,0,0,1,0,0|3,0,0]=4 23 B12R2.2058 C1=CN=CC(CC2CNC2)=C1 D74724 [0,0,0,1,0,0|3,0,0]=4 24 B12R2.2058 C1=CN=CC(NC2CCC2)=C1 D74719 [0,0,0,1,0,0|3,0,0]=4 25 B10R1.15 C#C[C@@H](C)C1=CC=CC=C1 C12342 [0,0,0,0,1,0|1,0,1]=3 26 B10R1.15 CN[C@@H](C)C1=CC=NC=C1 AT18142 [0,0,0,0,1,0|1,0,0]=2 27 B10R1.15 C[C@@H](CO)C1=NC=CC=C1 AT23842 [0,0,0,0,1,0|3,0,0]=4 28 B10R1.15 C[C@H](ON)C1=CC=CC=C1 D74249 [0,0,0,0,1,0|2,0,0]=3 29 B10R1.15 NC[C@H](F)C1=CC=CC=C1 E72838 [0,0,0,0,1,0|3,0,0]=4 30 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72623 [0,0,0,0,1,0|3,0,0]=4 31 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 AC4819 [0,0,0,0,1,0|3,0,0]=4 32 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 W11733 [0,0,0,0,1,0|3,0,0]=4 33 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 W11734 [0,0,0,0,1,0|3,0,0]=4 34 B12R1.27 C[C@@H](CN)OCC1=CC=CC=C1 AT22581 [0,0,0,0,0,1|2,0,0]=3 35 B12R1.27 C[C@@H](CO)OCC1=CC=CC=C1 F31051 [0,0,0,0,0,1|2,0,0]=3 36 B12R1.27 NC[C@@H](F)CCC1=CC=CC=C1 D76606 [0,0,0,0,0,1|3,0,0]=4 37 B9R1.8 CCOC1=CN=CC=C1 F31361 [2,0,0,0,0,0|2,0,0]=4 38 B9R1.8 CNCC1=CN=NC=C1 P12145 [2,0,0,0,0,0|2,0,0]=4 39 B9R1.8 ClCCC1=CN=CC=C1 D87792 [2,0,0,0,0,0|2,0,0]=4 40 B9R1.8 SCCC1=CN=CC=C1 F18092 [2,0,0,0,0,0|2,0,0]=4 41 B11R1.1 C#CCCC1=CC=C(Cl)C=C1 D75651 [1,1,0,0,0,0|1,0,1]=4 42 B11R1.24 C#CCCC1=CC=CC(Cl)=C1 D75653 [1,1,0,0,0,0|1,0,1]=4 43 B11R1.24 COCOC1=CC=CC(Br)=C1 C11085 [1,1,0,0,0,0|2,0,0]=4 44 B11R1.28 NOCCNC1=CC=CC=C1 AT21708 [1,1,0,0,0,0|2,0,0]=4 45 B11R1.91 C[C@H](O)CCC1=CC=NC=C1 AT24513 [1,1,0,0,0,0|2,0,0]=4 46 B11R1.20 CN(C)CC1=CN=C(Br)C=C1 D76266 [1,1,0,0,0,0|2,0,0]=4 47 B11R1.20 C[C@H](N)CC1=CC=C(I)C=C1 A10374 [1,1,0,0,0,0|0,0,0]=2 48 B11R1.36 CC(C)[C@H](C)C1=CC=CC=C1 T70930 [1,1,0,0,0,0|0,0,0]=2 49 B11R1.36 C[C@@H](O)[C@H](N)C1=CC=CC=C1 N15520 [1,1,0,0,0,0|1,0,0]=3 50 B11R1.36 O[C@H](C1=CC=CC=C1)C(F)F AT21494 [1,1,0,0,0,0|2,0,0]=4 51 B11R1.36 O[C@H](C1=CC=CC=C1)C(F)F AT21495 [1,1,0,0,0,0|2,0,0]=4 52 B11R1.157 CC(=O)CC1=CC(N)=CC=C1 D75584 [1,1,0,0,0,0|1,0,1]=4 53 B11R1.157 C[C@H](N)CC1=CC=CC(Cl)=C1 D96441 [1,1,0,0,0,0|0,0,0]=2 54 B11R1.12 N#C[C@@H](CO)C1=CC=CC=C1 F11744 [0,1,0,0,1,0|2,0,0]=4 55 B11R1.22 CNC(=S)C1=CC=C(Br)C=C1 AC9075 [0,1,0,0,1,0|1,0,1]=4 56 B11R1.23 CC[C@H](C)C1=CC=CC(N)=N1 AT24915 [0,1,0,0,1,0|2,0,0]=4 57 B11R1.23 CC[C@H](N)C1=CC=CC(Cl)=C1 F13059 [0,1,0,0,1,0|2,0,0]=4 58 B11R1.23 CC[C@H](N)C1=CC=CC(Cl)=C1 F13081 [0,1,0,0,1,0|2,0,0]=4 59 B11R1.23 CN[C@@H](C)C1=CC(C)=CC=C1 E72733 [0,1,0,0,1,0|0,0,0]=2 60 B11R1.23 CN[C@@H](C)C1=CC=CC(F)=C1 E72741 [0,1,0,0,1,0|0,0,0]=2 61 B11R1.23 CN[C@@H](C)C1=CC=CC(F)=C1 E72742 [0,1,0,0,1,0|0,0,0]=2 62 B11R1.23 C[C@H](C#N)C1=CC=CC(Br)=C1 AT16528 [0,1,0,0,1,0|2,0,0]=4 63 B11R1.222 CC[C@H](O)C1=C(F)C=CC=C1 AT26732 [0,1,0,0,1,0|2,0,0]=4 64 B13R1.351 C[C@H](SCC1=CC=CC=C1)C(=O)O D85994 [0,1,0,0,0,1|2,0,0]=4 65 B13R1.417 CC[C@@H](CO)NCC1=CC=CC=C1 AT20450 [0,1,0,0,0,1|1,0,0]=3 66 B13R1.418 O=C(O)[C@H](CO)CC1=CC=CC=C1 W18645 [0,2,0,0,0,0|2,0,0]=4 67 B13R1.1073 C[C@](O)(CC1=CC=CC=C1)C(=O)O D78560 [0,2,0,0,0,0|2,0,0]=4 68 B11R2.1 C[C@@H]1NCC2=C1C=CC=C2 E73009 [1,0,0,1,0,0|2,0,0]=4 69 B11R2.4 N[C@H]1C[C@@H]1C2=CC=CC=C2 P15599 [1,0,0,1,0,0|2,0,0]=4 70 B11R2.4 N[C@H]1C[C@H]1C2=CC=CC=C2 P19381 [1,0,0,1,0,0|2,0,0]=4 71 B11R2.20 C1=CC2=C(C=N1)COCC2 AT22006 [1,0,0,1,0,0|2,0,0]=4 72 B11R2.20 C1=CN=C2CNCCC2=N1 S11512 [1,0,0,1,0,0|2,0,0]=4 73 B11R2.20 C1=CN=C2COCCC2=C1 AT22005 [1,0,0,1,0,0|2,0,0]=4 74 B11R2.239 C1=CN=CC(C2CNC2)=C1 AT10105 [1,0,0,1,0,0|1,0,0]=3 75 B11R2.10 IC1CC2=C(C=CC=C2)C1 H10270 [1,0,0,1,0,0|1,0,0]=3 76 B11R2.10 N[C@H]1CC2=CC=CN=C2C1 AT25949 [1,0,0,1,0,0|1,0,0]=3 77 B11R2.40 OC1(C2=CC=CC=C2)CC1 D72927 [0,0,0,1,1,0|2,0,0]=4 78 B11R2.36 C[C@H]1CN2C=CN=C2CN1 C90718 [0,0,0,1,1,0|2,0,0]=4 79 B11R2.36 C[C@H]1CN2N=CC=C2CN1 C90720 [0,0,0,1,1,0|2,0,0]=4 80 B13R2.52 NC[C@H]1C[C@@H](C2=CC=CC=C2)C1 E73028 [0,0,0,1,0,1|2,0,0]=4 81 B13R2.57 CN[C@@H]1CNC2=C(C=CC=C2)C1 C12231 [0,0,0,1,0,1|0,0,0]=2 82 B13R2.57 OC[C@@H]1COC2=C(C=CC=C2)C1 87289 [0,0,0,1,0,1|2,0,0]=4 83 B13R2.15 CC1CCNC1C2=CC=CC=C2 E73234 [0,1,0,1,0,0|1,0,0]=3 84 B13R2.31 Br[C@H]1C[C@@H](OC2=CC=CC=C2)C1 E73063 [0,1,0,1,0,0|2,0,0]=4 85 B13R2.31 NC1CC(CC2=CC=CC=C2)C1 67221 [0,1,0,1,0,0|1,0,0]=3 86 B13R2.31 O=C1C[C@H](SC2=CC=CC=C2)N1 P12916 [0,1,0,1,0,0|1,0,1]=4 87 B13R2.64 C1=CN=C(C[C@H]2CCNC2)C=C1 D76187 [0,1,0,1,0,0|1,0,0]=3 88 B13R2.64 C1=CN=C(C[C@H]2CCNC2)C=C1 D76188 [0,1,0,1,0,0|1,0,0]=3 89 B13R2.328 CC1CC2=C(C=CC=C2)C(C)N1 AT22656 [0,1,0,1,0,0|0,0,0]=2 90 B13R2.633 CN[C@@H]1C[C@@]1(F)C2=CC=CC=C2 AT23674 [0,1,0,1,0,0|0,0,0]=2 91 B13R2.633 CN[C@H]1C[C@@]1(F)C2=CC=CC=C2 AT23675 [0,1,0,1,0,0|0,0,0]=2 92 B13R2.8137 N[C@H](C1=CC=NC=C1)C2CCC2 E73240 [0,1,0,1,0,0|2,0,0]=4 93 B13R2.423 CC(=O)C1CC1C2=CC=CC=C2 AT10245 [0,1,0,1,0,0|1,0,0]=3 94 B13R2.42 OC[C@H]1C[C@@H]1C2=CC=C(F)C=C2 58119 [0,1,0,1,0,0|2,0,0]=4 95 B13R2.146 NC1CCC1C2=CC=C(Br)C=C2 AT20239 [0,1,0,1,0,0|2,0,0]=4 96 B13R2.1069 BrC1=CC=C(CC2CCC2)C=C1 AT11366 [0,1,0,1,0,0|1,0,0]=3 97 B13R2.1069 BrC1=CC=C(CC2CNC2)C=C1 P10689 [0,1,0,1,0,0|2,0,0]=4 98 B13R2.3683 NC1=CC2=C(C=C1)CC(=O)NC2 AT21752 [0,1,0,1,0,0|1,0,1]=4 99 B13R2.136 NC[C@H]1C[C@@H]1C2=CC=CC(F)=C2 91155 [0,1,0,1,0,0|2,0,0]=4 100 B13R2.136 OC[C@H]1C[C@@H]1C2=CC=CC(Cl)=C2 58115 [0,1,0,1,0,0|2,0,0]=4 101 B13R2.136 OC[C@H]1C[C@@H]1C2=CC=CC(F)=C2 58127 [0,1,0,1,0,0|2,0,0]=4 102 B13R2.103 NCC1(N)CC2=C(C=CC=C2)C1 C72743 [0,1,0,1,0,0|2,0,0]=4 103 B13R2.222 CC1(C)NCC2=C(C=CC=C2)O1 D87992 [0,1,0,1,0,0|1,0,0]=3 104 B13R2.4825 CN1C(=O)CC2=C1C=CC=C2N AC8496 [0,1,0,1,0,0|1,0,1]=4 105 B13R2.5225 BrC1=C(CC2CNC2)C=CC=C1 E73106 [0,1,0,1,0,0|2,0,0]=4 106 B13R2.5225 BrC1=C(CC2COC2)C=CC=C1 86792 [0,1,0,1,0,0|2,0,0]=4 107 B13R2.5225 NC1=C(OC2CCC2)C=CC=C1 AT26868 [0,1,0,1,0,0|2,0,0]=4 108 B9R1.6 CN(N)C1=CC=CN=C1 D74848 [1,0,0,0,1,0|2,0,0]=4 109 B9R1.6 CN(N)C1=NC=CC=C1 D86030 [1,0,0,0,1,0|2,0,0]=4 110 B9R1.6 C[C@H](N)C1=CN=CN=C1 P12431 [1,0,0,0,1,0|2,0,0]=4 111 B9R1.6 C[C@H](N)C1=CN=CN=C1 P12500 [1,0,0,0,1,0|2,0,0]=4 112 B9R1.6 C[C@H](N)C1=CN=NC=C1 P18973 [1,0,0,0,1,0|2,0,0]=4 113 B9R1.6 C[P@H](=O)C1=CC=CC=C1 O11981 [1,0,0,0,1,0|2,0,0]=4