0 B12R1.252 CC(=O)CCCC1=CN=CC=C1 F53170 [0,0,0,0,0,0|2,0,0]=2 1 B12R1.252 C[C@H](Br)COCC1=CC=CC=C1 C92726 [0,0,0,0,0,0|3,0,1]=4 2 B12R1.252 C[C@H](Br)COCC1=CC=CC=C1 C92727 [0,0,0,0,0,0|3,0,1]=4 3 B12R1.252 C[C@H](O)CCCC1=CN=CC=C1 F53169 [0,0,0,0,0,0|2,0,1]=3 4 B12R1.252 C[C@H](O)CNCC1=CC=CC=C1 AC4615 [0,0,0,0,0,0|2,0,1]=3 5 B12R1.252 C[C@H](O)CNCC1=CC=CC=C1 AT23036 [0,0,0,0,0,0|2,0,1]=3 6 B12R1.252 C[C@H](O)CNCC1=CC=CC=C1 D71911 [0,0,0,0,0,0|2,0,1]=3 7 B12R1.252 N=C(N)SCCC1=NC=CC=C1 F17998 [0,0,0,0,0,0|4,0,0]=4 8 B12R1.252 NC(=O)CNCC1=CC=CC=C1 F52328 [0,0,0,0,0,0|2,0,0]=2 9 B12R1.252 O=C(O)CC#CC1=CC=CC=C1 AT25408 [0,0,0,0,0,0|0,0,2]=2 10 B12R1.252 O=C(O)CCCC1=CN=CC=C1 AT25838 [0,0,0,0,0,0|1,0,0]=1 11 B12R1.252 O=C(O)CCNC1=CC=NC=C1 W15226 [0,0,0,0,0,0|2,0,0]=2 12 B12R1.252 O=C(O)CCNC1=NC=CC=C1 65602 [0,0,0,0,0,0|2,0,0]=2 13 B11R1.28 CCNCCC1=CC=CC=C1 AC5622 [1,0,0,0,0,0|2,0,1]=4 14 B11R1.28 NNCCOC1=CC=CC=C1 AC4849 [1,0,0,0,0,0|3,0,0]=4 15 B11R1.28 NOCCOC1=CC=CC=C1 AT21707 [1,0,0,0,0,0|3,0,0]=4 16 B11R1.28 OCCCCC1=CC=NC=C1 31475 [1,0,0,0,0,0|1,0,1]=3 17 B13R1.45 N[C@@H](CCC(=O)O)C1=CC=CC=C1 Y10006 [0,1,0,0,0,0|0,0,0]=1 18 B13R1.149 NC(=O)NCCC1=CC(O)=CC=C1 E72610 [0,1,0,0,0,0|2,0,0]=3 19 B13R1.149 NC1=CC=CC(CCCC(=O)O)=C1 C16710 [0,1,0,0,0,0|0,0,0]=1 20 B13R1.149 O=C(O)CCOC1=CC=CC(Br)=C1 F13496 [0,1,0,0,0,0|1,0,0]=2 21 B13R1.149 O=C(O)CNCC1=CC=CC(Cl)=C1 W19303 [0,1,0,0,0,0|1,0,0]=2 22 B13R1.158 CC1=C(OCCC(=O)O)C=CC=C1 AC5730 [0,1,0,0,0,0|1,0,0]=2 23 B13R1.158 NC1=C(CCCC(=O)O)C=CC=C1 F17094 [0,1,0,0,0,0|0,0,0]=1 24 B13R1.158 O=C(O)CNCC1=C(Cl)C=CC=C1 W15239 [0,1,0,0,0,0|1,0,0]=2 25 B13R1.158 O=C(O)CNCC1=C(F)C=CC=C1 W16594 [0,1,0,0,0,0|1,0,0]=2 26 B13R1.158 O=C(O)C\C=C\C1=C(F)C=CC=C1 C11682 [0,1,0,0,0,0|0,0,2]=3 27 B13R1.348 CC(=O)CC(=O)OC1=CC=CC=C1 F12019 [0,1,0,0,0,0|2,0,1]=4 28 B13R1.348 CN(C)C[C@@H](N)CC1=CC=CC=C1 53133 [0,1,0,0,0,0|3,0,0]=4 29 B13R1.348 CN(C)C[C@@H](N)CC1=CC=CC=C1 AT22332 [0,1,0,0,0,0|3,0,0]=4 30 B13R1.348 CN(C)C[C@@H](N)CC1=CC=CC=C1 C78125 [0,1,0,0,0,0|3,0,0]=4 31 B13R1.348 O=C(O)CC(=O)NC1=CC=CC=C1 C14931 [0,1,0,0,0,0|1,0,1]=3 32 B13R1.351 CC(=O)C(=O)OCC1=CC=CC=C1 AT12827 [0,1,0,0,0,0|2,0,1]=4 33 B13R1.351 C[C@H](O)[C@H](C)OCC1=CC=CC=C1 P19299 [0,1,0,0,0,0|2,0,1]=4 34 B13R1.351 C[C@H](OCC1=CC=CC=C1)C(=O)O C12171 [0,1,0,0,0,0|1,0,0]=2 35 B13R1.351 N[C@@H](C[Se]C1=CC=CC=C1)C(=O)O C16268 [0,1,0,0,0,0|1,0,0]=2 36 B13R1.513 CC(=O)CCSC1=CC=C(O)C=C1 FD10618 [0,1,0,0,0,0|2,0,0]=3 37 B13R1.513 CC(=O)NCCC1=CC=C(Br)C=C1 F16684 [0,1,0,0,0,0|2,0,0]=3 38 B13R1.513 O=C(Cl)CCCC1=CC=C(F)C=C1 AC3833 [0,1,0,0,0,0|1,0,0]=2 39 B13R1.718 COC(=O)CCNC1=CC=NC=C1 W15229 [0,1,0,0,0,0|2,0,0]=3 40 B13R1.718 COC(=O)NCCC1=CC=CC=C1 F15323 [0,1,0,0,0,0|1,0,0]=2 41 B13R1.718 C[C@@H](CO)COCC1=CC=CC=C1 50122 [0,1,0,0,0,0|2,0,1]=4 42 B13R1.718 NC[C@H](O)COCC1=CC=CC=C1 77446 [0,1,0,0,0,0|2,0,1]=4 43 B13R1.718 NC[C@H](O)COCC1=CC=CC=C1 AT18638 [0,1,0,0,0,0|2,0,1]=4 44 B13R1.718 NC[C@H](O)COCC1=CC=CC=C1 AT18639 [0,1,0,0,0,0|2,0,1]=4 45 B13R1.718 N[C@@H](CO)CSCC1=CC=CC=C1 AT13352 [0,1,0,0,0,0|2,0,1]=4 46 B13R1.718 O[C@H](CBr)COCC1=CC=CC=C1 T70304 [0,1,0,0,0,0|2,0,1]=4 47 B13R1.718 O[C@H](CCl)CNCC1=CC=CC=C1 C12977 [0,1,0,0,0,0|2,0,1]=4 48 B13R1.718 O[C@H](CCl)COCC1=CC=CC=C1 D72522 [0,1,0,0,0,0|2,0,1]=4 49 B13R1.3523 O=P(O)(O)C\C=C\C1=CC=CC=C1 T70296 [0,1,0,0,0,0|1,0,2]=4 50 B13R2.10 O=C1CCC(C2=CC=NC=C2)N1 91626 [0,0,0,1,0,0|2,0,0]=3 51 B13R2.10 O=C1CC[C@@H](C2=CC=CC=C2)N1 C15346 [0,0,0,1,0,0|1,0,0]=2 52 B13R2.10 OC1COC(C2=CC=CC=C2)C1 AT10452 [0,0,0,1,0,0|2,0,1]=4 53 B13R2.31 O=C1CC(OC2=CC=CC=C2)C1 P13019 [0,0,0,1,0,0|2,0,0]=3 54 B13R2.72 NC(=O)[C@@H]1CCC2=C1C=CC=C2 81814 [0,0,0,1,0,0|1,0,0]=2 55 B13R2.72 O=C(O)C1=C2C=CC=CC2=CN1 F30599 [0,0,0,1,0,0|1,0,2]=4 56 B13R2.72 O=C(O)C1=C2C=CC=CC2=NO1 30091 [0,0,0,1,0,0|2,0,1]=4 57 B13R2.72 O=C(O)[C@@H]1C=CC2=C1C=CC=C2 F15123 [0,0,0,1,0,0|0,0,2]=3 58 B13R2.72 O=C(O)[C@@H]1COC2=C1C=CC=C2 D78639 [0,0,0,1,0,0|1,0,0]=2 59 B13R2.72 O=C(O)[C@@H]1NCC2=C1C=CC=C2 D88113 [0,0,0,1,0,0|1,0,0]=2 60 B13R2.163 O=C1CCNC2=C(C=CC=N2)N1 AC6767 [0,0,0,1,0,0|3,0,0]=4 61 B13R2.163 O=C1CCOC2=C(C=CC=C2)N1 W18693 [0,0,0,1,0,0|2,0,0]=3 62 B13R2.163 O=C1CNCC2=C(C=CC=C2)N1 D73440 [0,0,0,1,0,0|2,0,0]=3 63 B13R2.423 O=C(O)C1CC1C2=NN=CC=C2 C93038 [0,0,0,1,0,0|2,0,0]=3 64 B13R2.423 O=C(O)[C@@H]1C[C@@H]1C2=CC=CC=C2 P18907 [0,0,0,1,0,0|0,0,0]=1 65 B13R2.423 O=[N+]([O-])[C@H]1CC1C2=CC=CC=C2 P14853 [0,0,0,1,0,0|1,0,1]=3 66 B13R2.3122 O=S1(=O)CCNC2=C1C=CC=C2 AT25437 [0,0,0,1,0,0|2,0,1]=4 67 B11R1.91 CC(=O)CCC1=CC=NC=C1 AT24518 [0,0,0,0,1,0|2,0,0]=3 68 B11R1.91 CC(=O)COC1=NC=CC=C1 AC9007 [0,0,0,0,1,0|3,0,0]=4 69 B11R1.91 N=C(N)CCC1=NC=CC=C1 C14497 [0,0,0,0,1,0|3,0,0]=4 70 B11R1.91 N=C(N)NCC1=CC=CC=C1 S12114 [0,0,0,0,1,0|3,0,0]=4 71 B11R1.91 NC(=O)CCC1=NC=CC=C1 AC6900 [0,0,0,0,1,0|2,0,0]=3 72 B11R1.91 NC(=O)CCC1=NC=NC=C1 F13616 [0,0,0,0,1,0|3,0,0]=4 73 B11R1.91 NC(N)=NCC1=CC=CC=C1 H10078 [0,0,0,0,1,0|3,0,0]=4 74 B11R1.91 O=C(O)CCC1=NC=CN=C1 N12623 [0,0,0,0,1,0|2,0,0]=3 75 B11R1.91 O=C(O)CSC1=NC=CC=C1 AT20604 [0,0,0,0,1,0|2,0,0]=3 76 B11R1.172 O=C(O)CNCC1=CC=CO1 W15238 [0,0,0,0,1,0|2,0,0]=3 77 B13R1.337 CC(=O)NCCSC1=CC=CC=C1 AT24197 [0,0,0,0,0,1|2,0,0]=3 78 B13R1.337 CC(=O)OCCCC1=CC=NC=C1 AC9652 [0,0,0,0,0,1|2,0,0]=3 79 B13R1.337 CC(C)CCNCC1=CC=CC=C1 F52160 [0,0,0,0,0,1|2,0,1]=4 80 B13R1.337 CN(C)CCCOC1=CC=CC=C1 S10605 [0,0,0,0,0,1|3,0,0]=4 81 B13R1.337 C[C@H](O)CCOCC1=CC=CC=C1 AT15545 [0,0,0,0,0,1|1,0,1]=3 82 B13R1.337 O=C(O)\C=C\OCC1=CC=CC=C1 AC8498 [0,0,0,0,0,1|0,0,2]=3 83 B13R1.337 O=[N+]([O-])CC\C=C\C1=CC=CC=C1 F15310 [0,0,0,0,0,1|1,0,2]=4 84 B10R1.17 FCCNC1=CC=CC=C1 D77931 [2,0,0,0,0,0|2,0,0]=4 85 B10R1.17 NNCCC1=CC=CC=C1 AC4670 [2,0,0,0,0,0|2,0,0]=4 86 B10R1.17 NOCCC1=CC=CC=C1 C10179 [2,0,0,0,0,0|2,0,0]=4 87 B10R1.17 O=CCCC1=NC=CC=C1 P20552 [2,0,0,0,0,0|1,0,0]=3 88 B10R1.17 O=CCOC1=CC=CC=C1 C15303 [2,0,0,0,0,0|1,0,0]=3 89 B10R1.17 O=CNCC1=NC=CC=C1 AC6369 [2,0,0,0,0,0|2,0,0]=4 90 B10R1.17 OCCCC1=CCC=CC1 72320 [2,0,0,0,0,0|0,0,2]=4 91 B10R1.17 OCCCC1=CN=CC=C1 AC5531 [2,0,0,0,0,0|1,0,0]=3 92 B10R1.17 OCCOC1=NC=CC=C1 C90307 [2,0,0,0,0,0|2,0,0]=4 93 B10R1.17 SCCCC1=CN=CC=C1 F18019 [2,0,0,0,0,0|1,1,0]=4 94 B10R1.17 SCCCC1=NC=CC=C1 F18728 [2,0,0,0,0,0|1,1,0]=4 95 B12R1.1 CNCCCC1=CC=C(Br)C=C1 C78538 [1,1,0,0,0,0|2,0,0]=4 96 B12R1.1 CNCCCC1=CC=C(F)C=C1 C78234 [1,1,0,0,0,0|2,0,0]=4 97 B12R1.1 O=C=NCCC1=CC=C(Br)C=C1 AC6399 [1,1,0,0,0,0|1,0,1]=4 98 B12R1.1 OCCOCC1=CC=C(Br)C=C1 N11527 [1,1,0,0,0,0|1,0,1]=4 99 B12R1.8 CNCCCOC1=CC=CC=C1 C77854 [1,1,0,0,0,0|2,0,0]=4 100 B12R1.8 NNCCCOC1=CC=CC=C1 AC4850 [1,1,0,0,0,0|2,0,0]=4 101 B12R1.27 C[C@@H](C=O)OCC1=CC=CC=C1 C10570 [1,1,0,0,0,0|1,0,0]=3 102 B12R1.27 C[C@@H](CO)OCC1=CC=CC=C1 AT22580 [1,1,0,0,0,0|1,0,1]=4 103 B12R1.28 BrCCCCC1=CC=CC(Br)=C1 AT22149 [1,1,0,0,0,0|1,0,1]=4 104 B12R1.28 NC1=CC=CC(OCCCO)=C1 C77805 [1,1,0,0,0,0|1,0,1]=4 105 B12R1.28 OCCCCC1=CC=CC(Br)=C1 AT22147 [1,1,0,0,0,0|0,0,1]=3 106 B12R1.30 C[C@H](NCCO)C1=CC=CC=C1 N12299 [1,1,0,0,0,0|1,0,1]=4 107 B12R1.30 C[C@H](NCCO)C1=CC=CC=C1 N12300 [1,1,0,0,0,0|1,0,1]=4 108 B12R1.267 BrCCCCC1=C(Br)C=CC=C1 AT22148 [1,1,0,0,0,0|1,0,1]=4 109 B12R1.267 C=CCCOC1=C(Br)C=CC=C1 C11642 [1,1,0,0,0,0|2,0,0]=4 110 B12R1.267 C=CCOCC1=C(N)C=CC=C1 I11747 [1,1,0,0,0,0|2,0,0]=4 111 B12R1.267 OCCNCC1=C(F)C=CC=C1 AT15322 [1,1,0,0,0,0|1,0,1]=4 112 B12R1.21 CC(=O)CSC1=CC=C(Br)C=C1 21292 [0,1,0,0,1,0|2,0,0]=4 113 B12R1.21 CC1=CC=C(C#CC(=O)O)C=C1 D77831 [0,1,0,0,1,0|0,0,2]=4 114 B12R1.21 NC(=O)COC1=CC=C(Br)C=C1 88302 [0,1,0,0,1,0|2,0,0]=4 115 B12R1.21 NC1=NC=C(CCC(=O)O)C=C1 O10876 [0,1,0,0,1,0|1,0,0]=3 116 B12R1.21 O=C(O)C#CC1=CC=C(Br)C=C1 T70657 [0,1,0,0,1,0|0,0,2]=4 117 B12R1.21 O=C(O)CSC1=CC=C(O)C=C1 AT20930 [0,1,0,0,1,0|1,0,0]=3 118 B12R1.43 C[C@H](NC1=CN=CC=C1)C(=O)O W16392 [0,1,0,0,1,0|2,0,0]=4 119 B12R1.43 C[C@H](SC1=NC=CC=C1)C(=O)O W18318 [0,1,0,0,1,0|2,0,0]=4 120 B12R1.43 N[C@@H](CC1=CN=CC=C1)C(=O)O N12543 [0,1,0,0,1,0|1,0,0]=3 121 B12R1.43 N[C@H]([13CH2]C1=CC=CC=C1)C(=O)O D99537 [0,1,0,0,1,0|0,0,0]=2 122 B12R1.43 O=C(O)[C@@H](O)CC1=CN=CC=C1 AT17758 [0,1,0,0,1,0|1,0,0]=3 123 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(=O)O 41399 [0,1,0,0,1,0|0,0,0]=2 124 B12R1.107 C[C@H](NC(N)=O)C1=CC=CC=C1 C11665 [0,1,0,0,1,0|2,0,0]=4 125 B12R1.107 N[C@@H](CC(=O)O)C1=CC=NC=C1 N12985 [0,1,0,0,1,0|1,0,0]=3 126 B12R1.107 N[C@@H](CC(=O)O)C1=NC=CC=C1 50989 [0,1,0,0,1,0|1,0,0]=3 127 B12R1.125 CC(=O)SCC1=C(Cl)C=CC=C1 W11173 [0,1,0,0,1,0|2,0,0]=4 128 B12R1.125 NC1=C(CCC(=O)O)C=CC=C1 F52868 [0,1,0,0,1,0|0,0,0]=2 129 B12R1.125 O=C(O)CCN1C=CC=CC1=O O10863 [0,1,0,0,1,0|1,0,0]=3 130 B12R1.125 O=C(O)CCN1C=CC=NC1=O AT13856 [0,1,0,0,1,0|2,0,0]=4 131 B12R1.125 O=C(O)CNC1=C(Br)C=CC=C1 CL8802 [0,1,0,0,1,0|1,0,0]=3 132 B12R1.125 O=C(O)CNC1=C(F)C=CC=C1 61030 [0,1,0,0,1,0|1,0,0]=3 133 B12R1.125 O=C(O)CSC1=C(Br)C=CC=C1 AT20945 [0,1,0,0,1,0|1,0,0]=3 134 B12R1.125 O=C(O)CSC1=C(O)C=CC=C1 AT20931 [0,1,0,0,1,0|1,0,0]=3 135 B12R1.226 CC1=CC=CC(SCC(=O)O)=C1 AT20929 [0,1,0,0,1,0|1,0,0]=3 136 B12R1.226 NC(=O)CCC1=CC=CC(Br)=C1 F20007 [0,1,0,0,1,0|1,0,0]=3 137 B12R1.226 NC(=O)CCC1=CC=CC(Cl)=C1 D87293 [0,1,0,0,1,0|1,0,0]=3 138 B12R1.226 O=C(O)CCC1=CC(Br)=CN=C1 F30870 [0,1,0,0,1,0|1,0,0]=3 139 B12R1.891 O=P(O)(O)CCC1=CC=CC=C1 T72496 [0,1,0,0,1,0|1,0,0]=3 140 B14R1.420 CC(=O)OCCC(=O)C1=CC=CC=C1 A51013 [0,1,0,0,0,1|1,0,1]=4 141 B14R1.423 C[C@@H](CC1=CC=CC=C1)NCC(=O)O F19928 [0,1,0,0,0,1|0,0,0]=2 142 B14R1.677 CC(=O)NCCOC1=CC=C(Br)C=C1 88133 [0,1,0,0,0,1|2,0,0]=4 143 B14R1.677 NC1=CC=C(OCCCC(=O)O)C=C1 W12374 [0,1,0,0,0,1|0,0,0]=2 144 B14R1.716 CCC(=O)OCCOC1=CC=CC=C1 F16706 [0,1,0,0,0,1|2,0,0]=4 145 B14R1.716 COC(=O)CCOCC1=CC=CC=C1 O11889 [0,1,0,0,0,1|0,0,0]=2 146 B14R1.716 OC[C@@H](O)CCOCC1=CC=CC=C1 T71246 [0,1,0,0,0,1|0,0,2]=4 147 B14R1.716 OC[C@@H](O)CCOCC1=CC=CC=C1 T71420 [0,1,0,0,0,1|0,0,2]=4 148 B14R1.818 N[C@@H](CCC1=CC=CC=C1)CC(=O)O D86825 [0,1,0,0,0,1|0,0,0]=2 149 B14R1.3331 C[S@](=N)(=O)CCOCC1=CC=CC=C1 C14843 [0,1,0,0,0,1|2,0,0]=4 150 B14R1.3331 O=S(=O)(Cl)CCOCC1=CC=CC=C1 AT22638 [0,1,0,0,0,1|1,0,1]=4 151 B14R1.6449 N[C@@H](CSCC1=CC=CC=C1)C(=O)O FD21338 [0,1,0,0,0,1|0,0,0]=2 152 B14R1.6449 O=C(O)[C@@H](O)COCC1=CC=CC=C1 D76397 [0,1,0,0,0,1|0,0,0]=2 153 B14R1.6449 O=C([O-])[C@@H](Cl)COCC1=CC=CC=C1 F20745 [0,1,0,0,0,1|0,0,1]=3 154 B14R1.160 NC1=C(C(=O)NCC(=O)O)C=CC=C1 FD21635 [0,2,0,0,0,0|1,0,1]=4 155 B14R1.678 CC(=O)CCC(=O)C1=CC=C(Cl)C=C1 94477 [0,2,0,0,0,0|1,0,1]=4 156 B14R1.154 O=C(O)CCOC1=C(Cl)C(O)=CC=C1 96000 [0,2,0,0,0,0|1,0,0]=3 157 B14R1.687 CC1=C(O)C=CC(CCCC(=O)O)=C1 AB10155 [0,2,0,0,0,0|0,0,0]=2 158 B14R1.1025 COC(=O)C\C=C\C1=CC=CC(F)=C1 AB10116 [0,2,0,0,0,0|0,0,2]=4 159 B14R1.4250 O=C(O)CCOC1=CC(F)=CC(F)=C1 H11536 [0,2,0,0,0,0|1,0,0]=3 160 B14R1.5978 CC1=CC=CC(C[C@@H](N)CC(=O)O)=C1 FD10048 [0,2,0,0,0,0|0,0,0]=2 161 B14R1.5978 CC1=CC=CC(C[C@@H](N)CC(=O)O)=C1 FD10051 [0,2,0,0,0,0|0,0,0]=2 162 B14R1.5978 N[C@@H](CC(=O)O)CC1=CC=CC(Br)=C1 FD10275 [0,2,0,0,0,0|0,0,0]=2 163 B14R1.5978 N[C@@H](CC(=O)O)CC1=CC=CC(Br)=C1 FD10307 [0,2,0,0,0,0|0,0,0]=2 164 B14R1.5978 N[C@@H](CC(=O)O)CC1=CC=CC(Cl)=C1 FD10054 [0,2,0,0,0,0|0,0,0]=2 165 B14R1.5978 N[C@@H](CC(=O)O)CC1=CC=CC(F)=C1 C15460 [0,2,0,0,0,0|0,0,0]=2 166 B14R1.5978 N[C@@H](CC(=O)O)CC1=CC=CC(F)=C1 FD10076 [0,2,0,0,0,0|0,0,0]=2 167 B14R1.6072 O=C(O)CCCC1=C(Cl)C=CC(Cl)=C1 N14950 [0,2,0,0,0,0|0,0,0]=2 168 B14R1.96 N#CC1=C(OCCC(=O)O)C=CC=C1 AC7241 [0,2,0,0,0,0|1,0,0]=3 169 B14R1.337 CC1=C(C[C@@H](N)CC(=O)O)C=CC=C1 FD10077 [0,2,0,0,0,0|0,0,0]=2 170 B14R1.337 N[C@@H](CC(=O)O)CC1=C(Cl)C=CC=C1 FD10100 [0,2,0,0,0,0|0,0,0]=2 171 B14R1.337 N[C@@H](CC(=O)O)CC1=C(Cl)C=CC=C1 FD10305 [0,2,0,0,0,0|0,0,0]=2 172 B14R1.337 N[C@@H](CC(=O)O)CC1=C(F)C=CC=C1 51227 [0,2,0,0,0,0|0,0,0]=2 173 B14R1.337 N[C@@H](CC(=O)O)CC1=C(F)C=CC=C1 FD10068 [0,2,0,0,0,0|0,0,0]=2 174 B14R1.337 N[C@@H](CC(=O)O)CC1=C(F)C=CC=C1 FD10069 [0,2,0,0,0,0|0,0,0]=2 175 B14R1.837 COC(=O)CCNC1=C(N)C=CC=C1 96036 [0,2,0,0,0,0|1,0,0]=3 176 B14R1.698 CC1=CC=C(C[C@@H](N)CC(=O)O)C=C1 FD10070 [0,2,0,0,0,0|0,0,0]=2 177 B14R1.698 CC1=CC=C(C[C@@H](N)CC(=O)O)C=C1 FD10101 [0,2,0,0,0,0|0,0,0]=2 178 B14R1.698 N[C@@H](CC(=O)O)CC1=CC=C(Cl)C=C1 AC6590 [0,2,0,0,0,0|0,0,0]=2 179 B14R1.698 N[C@@H](CC(=O)O)CC1=CC=C(F)C=C1 C15461 [0,2,0,0,0,0|0,0,0]=2 180 B14R1.698 N[C@@H](CC(=O)O)CC1=CC=C(F)C=C1 FD10043 [0,2,0,0,0,0|0,0,0]=2 181 B14R1.698 N[C@@H](CC(=O)O)CC1=CC=C(F)C=C1 FD10047 [0,2,0,0,0,0|0,0,0]=2 182 B14R1.743 COC(=O)C[C@H](N)CC1=CC=CC=C1 F20090 [0,2,0,0,0,0|0,0,0]=2 183 B14R1.679 N[C@@H](CCC1=CC=C(Br)C=C1)C(=O)O A50421 [0,2,0,0,0,0|0,0,0]=2 184 B14R1.679 N[C@@H](CCC1=CC=C(Cl)C=C1)C(=O)O A50422 [0,2,0,0,0,0|0,0,0]=2 185 B14R1.679 N[C@@H](CCC1=CC=C(F)C=C1)C(=O)O A50420 [0,2,0,0,0,0|0,0,0]=2 186 B14R1.679 N[C@@H](CCC1=CC=C(O)C=C1)C(=O)O 78258 [0,2,0,0,0,0|0,0,0]=2 187 B14R1.6395 CC(C)(CCC1=CC=CC=C1)C(=O)O F52131 [0,2,0,0,0,0|0,0,0]=2 188 B14R1.4 COC1=CC=C(CNCC(=O)O)C=C1 D84316 [0,2,0,0,0,0|1,0,0]=3 189 B14R1.4 N#CC1=CC=C(CCCC(=O)O)C=C1 N11842 [0,2,0,0,0,0|0,0,0]=2 190 B14R1.4 N#CC1=CC=C(OCCC(=O)O)C=C1 31694 [0,2,0,0,0,0|1,0,0]=3 191 B14R1.13 COC(=O)\C=C\CC1=CC=C(Br)C=C1 66201 [0,2,0,0,0,0|0,0,2]=4 192 B14R1.13 COC(=O)\C=C\CC1=CC=C(Cl)C=C1 66200 [0,2,0,0,0,0|0,0,2]=4 193 B14R1.520 CCOC(=O)CCCC1=NC=CN=C1 98000 [0,2,0,0,0,0|2,0,0]=4 194 B14R1.520 CCOC(=O)C\N=C\C1=CC=CC=C1 71162 [0,2,0,0,0,0|1,0,1]=4 195 B14R1.520 CCOC(=O)\C=C\CC1=CC=CC=C1 71468 [0,2,0,0,0,0|0,0,2]=4 196 B14R1.520 N#CCC(=O)COCC1=CC=CC=C1 91196 [0,2,0,0,0,0|2,0,0]=4 197 B12R2.1 CN[C@H]1CCC2=C1C=CC=C2 AT22267 [1,0,0,1,0,0|2,0,0]=4 198 B12R2.1 N#C[C@H]1CCC2=C1C=CC=C2 81813 [1,0,0,1,0,0|1,0,1]=4 199 B12R2.1 NC[C@H]1CCC2=C1C=CC=C2 20176 [1,0,0,1,0,0|1,0,1]=4 200 B12R2.1 O=C[C@@H]1CCC2=C1C=CC=C2 D78606 [1,0,0,1,0,0|0,0,0]=2 201 B12R2.1 OC[C@H]1CCC2=C1C=CC=C2 AC3163 [1,0,0,1,0,0|0,0,1]=3 202 B12R2.2 C1=CC=C(C2OCCO2)C=C1 H10024 [1,0,0,1,0,0|1,0,1]=4 203 B12R2.2 C1=CC=C(N2C=CCC2)C=C1 C14865 [1,0,0,1,0,0|2,0,0]=4 204 B12R2.2 C1=CC=C([C@@H]2CCON2)C=C1 E70057 [1,0,0,1,0,0|2,0,0]=4 205 B12R2.27 BrC[C@@H]1C[C@@H]1C2=CC=CC=C2 55233 [1,0,0,1,0,0|1,0,1]=4 206 B12R2.27 BrC[C@H]1C[C@@H]1C2=CC=CC=C2 55239 [1,0,0,1,0,0|1,0,1]=4 207 B12R2.27 O=CC1CC1C2=CC=CC=C2 F52095 [1,0,0,1,0,0|0,0,0]=2 208 B12R2.27 OCC1CC1C2=NC=CC=C2 91729 [1,0,0,1,0,0|1,0,1]=4 209 B12R2.27 OC[C@H]1C[C@@H]1C2=NC=CC=C2 91718 [1,0,0,1,0,0|1,0,1]=4 210 B12R2.41 C1=CC2=C(C=C1)NCCC=C2 74521 [1,0,0,1,0,0|2,0,0]=4 211 B12R2.41 C1=CC2=C(C=C1)OCCCN2 VT1384 [1,0,0,1,0,0|1,0,1]=4 212 B12R2.41 C1=CC2=C(C=C1)OCCNC2 C80018 [1,0,0,1,0,0|1,0,1]=4 213 B12R2.1081 C=C1CCCC2=C1C=CC=C2 D87874 [1,0,0,1,0,0|1,0,0]=3 214 B12R2.1081 Cl[C@H]1CCCC2=C1C=CC=C2 A11734 [1,0,0,1,0,0|1,0,1]=4 215 B12R2.1081 O=C1CCCC2=NC=CN=C12 P11622 [1,0,0,1,0,0|2,0,0]=4 216 B12R2.1081 O=C1CNCC2=C1C=CC=C2 F12400 [1,0,0,1,0,0|1,0,0]=3 217 B12R2.1081 O=C1NCCC2=C1C=CN=C2 D84896 [1,0,0,1,0,0|2,0,0]=4 218 B12R2.1081 O[C@H]1CCCC2=C1C=CC=N2 90007 [1,0,0,1,0,0|1,0,1]=4 219 B12R2.1081 O[C@H]1CCCC2=CC=CN=C21 AC7539 [1,0,0,1,0,0|1,0,1]=4 220 B12R2.1081 O[C@H]1CNCC2=C1C=CC=C2 95583 [1,0,0,1,0,0|1,0,1]=4 221 B12R2.1081 O[C@H]1CNCC2=C1C=CC=C2 F13197 [1,0,0,1,0,0|1,0,1]=4 222 B12R2.22 O=C1CC(C2=CN=CC=C2)C1 F53801 [0,0,0,1,1,0|2,0,0]=4 223 B12R2.22 O=C1C[C@@H](C2=CC=CC=C2)N1 76187 [0,0,0,1,1,0|1,0,0]=3 224 B12R2.22 OC1CC(C2=CC=CC=C2)C1 91859 [0,0,0,1,1,0|1,0,1]=4 225 B12R2.24 O=C1COC2=C(C=CC=C2)C1 F53084 [0,0,0,1,1,0|2,0,0]=4 226 B12R2.24 O=C1NC2=C(C=CC=C2)CO1 AC3815 [0,0,0,1,1,0|2,0,0]=4 227 B12R2.1354 O=C(O)C1CC1C2=CC=CS2 AT22396 [0,0,0,1,1,0|1,0,0]=3 228 B14R2.2 CC(=O)O[C@H]1CCC2=C1C=CC=C2 T70688 [0,0,0,1,0,1|1,0,0]=3 229 B14R2.2 O=C(O)CN1N=CC2=C1C=CC=C2 D87827 [0,0,0,1,0,1|1,0,1]=4 230 B14R2.2 O=C(O)C[C@H]1COC2=C1C=CC=C2 AC6774 [0,0,0,1,0,1|0,0,0]=2 231 B14R2.19 O=C1C=C(CC2=CC=CC=C2)CC1 87682 [0,0,0,1,0,1|1,0,0]=3 232 B14R2.19 O=C1CC[C@H](CC2=CC=CC=C2)C1 33453 [0,0,0,1,0,1|1,0,0]=3 233 B14R2.19 O=C1CC\[N+](=C/C2=CC=CC=C2)[N-]1 I11827 [0,0,0,1,0,1|1,0,1]=4 234 B14R2.21 CC1CNCC(C2=CC=CC=C2)O1 F18853 [0,0,0,1,0,1|1,0,1]=4 235 B14R2.21 C[C@@H]1CNC[C@@H](C2=CC=CC=C2)O1 F18886 [0,0,0,1,0,1|1,0,1]=4 236 B14R2.21 C[C@H]1CNCC(C2=CC=CC=C2)O1 F18909 [0,0,0,1,0,1|1,0,1]=4 237 B14R2.21 C[C@H]1CNCC(C2=CC=CC=C2)O1 F18910 [0,0,0,1,0,1|1,0,1]=4 238 B14R2.21 C[C@H]1CNC[C@@H](C2=CC=CC=C2)O1 F19004 [0,0,0,1,0,1|1,0,1]=4 239 B14R2.21 O=C1C=C(C2=CC=CC=C2)CCC1 54499 [0,0,0,1,0,1|1,0,0]=3 240 B14R2.21 O=C1CCCN(C2=CC=CC=C2)C1 29248 [0,0,0,1,0,1|1,0,0]=3 241 B14R2.21 O=C1CCC[C@@H](C2=CC=CC=C2)N1 C15767 [0,0,0,1,0,1|1,0,0]=3 242 B14R2.21 O=C1CCN[C@H](C2=CC=CC=C2)C1 S11348 [0,0,0,1,0,1|1,0,0]=3 243 B14R2.21 O=C1COC[C@@H](C2=CN=CC=C2)N1 F13764 [0,0,0,1,0,1|2,0,0]=4 244 B14R2.21 O=C1C[C@@H](C2=CC=CC=C2)CCN1 P10604 [0,0,0,1,0,1|1,0,0]=3 245 B14R2.21 OC1CCCC(C2=CC=CC=C2)C1 D85581 [0,0,0,1,0,1|1,0,1]=4 246 B14R2.21 O[C@@H]1CCO[C@H](C2=CC=CC=C2)C1 AT18948 [0,0,0,1,0,1|1,0,1]=4 247 B14R2.31359 CC(=O)[C@@H]1CCCC2=CC=CN=C21 F53821 [0,0,0,1,0,1|2,0,0]=4 248 B14R2.31359 O=C(O)[C@@H]1CCNC2=C1C=CC=C2 AC8799 [0,0,0,1,0,1|0,0,0]=2 249 B14R2.31359 O=C(O)[C@@H]1CCNC2=C1C=CC=C2 W17864 [0,0,0,1,0,1|0,0,0]=2 250 B14R2.68 O=C1CCC(C2=CC=CC=C2)=NN1 T70008 [0,1,0,1,0,0|1,0,1]=4 251 B14R2.68 O=C1CCC(C2=CC=NC=C2)CC1 C91035 [0,1,0,1,0,0|2,0,0]=4 252 B14R2.68 O=C1CCC(C2=CN=CC=C2)CC1 C91031 [0,1,0,1,0,0|2,0,0]=4 253 B14R2.68 O=C1CCC(C2=NC=CC=C2)CC1 C91030 [0,1,0,1,0,0|2,0,0]=4 254 B14R2.68 O=C1CCN(C2=CC=CC=C2)CC1 F13287 [0,1,0,1,0,0|2,0,0]=4 255 B14R2.68 O=C1CN[C@H](C2=CC=CC=C2)CO1 77665 [0,1,0,1,0,0|1,0,0]=3 256 B14R2.68 O=C1CN[C@H](C2=CC=CC=C2)CO1 P18324 [0,1,0,1,0,0|1,0,0]=3 257 B14R2.22 CC1=CC=CC([C@H]2CCC(=O)C2)=C1 C92465 [0,1,0,1,0,0|1,0,0]=3 258 B14R2.22 CC1=CC=CC([C@H]2CCC(=O)C2)=C1 C92467 [0,1,0,1,0,0|1,0,0]=3 259 B14R2.22 NC1=CC=CC([C@@H]2CNC(=O)C2)=C1 65777 [0,1,0,1,0,0|2,0,0]=4 260 B14R2.22 O=C1CC[C@H](C2=CC=CC(Br)=C2)C1 94459 [0,1,0,1,0,0|1,0,0]=3 261 B14R2.22 O=C1CC[C@H](C2=CC=CC(Br)=C2)C1 94464 [0,1,0,1,0,0|1,0,0]=3 262 B14R2.22 O=C1CC[C@H](C2=CC=CC(Br)=C2)C1 AT13918 [0,1,0,1,0,0|1,0,0]=3 263 B14R2.22 O=C1CC[C@H](C2=CC=CC(Cl)=C2)C1 53472 [0,1,0,1,0,0|1,0,0]=3 264 B14R2.22 O=C1CC[C@H](C2=CC=CC(F)=C2)C1 53468 [0,1,0,1,0,0|1,0,0]=3 265 B14R2.22 O=C1CC[C@H](C2=CC=CC(F)=C2)C1 C92468 [0,1,0,1,0,0|1,0,0]=3 266 B14R2.22 O=C1CC[C@H](C2=CC=CC(F)=C2)C1 C92471 [0,1,0,1,0,0|1,0,0]=3 267 B14R2.22 O=C1C[C@H](C2=CC=CC(Cl)=C2)CN1 65766 [0,1,0,1,0,0|2,0,0]=4 268 B14R2.22 O=C1C[C@H](C2=CC=CC(F)=C2)CN1 65764 [0,1,0,1,0,0|2,0,0]=4 269 B14R2.22 O=C1NC[C@@H](C2=CC=CC(Br)=C2)O1 W10425 [0,1,0,1,0,0|1,0,0]=3 270 B14R2.22 O=C1N[C@H](C2=CC=CC(Br)=C2)CO1 C77588 [0,1,0,1,0,0|2,0,0]=4 271 B14R2.300 O=C(O)[C@@H]1CCC2=CC(Br)=CN=C21 89905 [0,1,0,1,0,0|1,0,0]=3 272 B14R2.4476 CC1=CC=CC([C@H]2C[C@@H]2C(=O)O)=C1 AC8796 [0,1,0,1,0,0|0,0,0]=2 273 B14R2.4476 CC1=CC=CC([C@H]2C[C@@H]2C(=O)O)=C1 AC9715 [0,1,0,1,0,0|0,0,0]=2 274 B14R2.4476 O=C(O)[C@H]1C[C@@H]1C2=CC(O)=CC=C2 AT20426 [0,1,0,1,0,0|0,0,0]=2 275 B14R2.4476 O=C(O)[C@H]1C[C@@H]1C2=CC=CC(Br)=C2 AC9627 [0,1,0,1,0,0|0,0,0]=2 276 B14R2.4476 O=C(O)[C@H]1C[C@@H]1C2=CC=CC(Cl)=C2 AC8358 [0,1,0,1,0,0|0,0,0]=2 277 B14R2.4476 O=C(O)[C@H]1C[C@@H]1C2=CC=CC(F)=C2 P18652 [0,1,0,1,0,0|0,0,0]=2 278 B14R2.7974 O=C1CC2=C(C=C(Br)C=C2)CCN1 F52368 [0,1,0,1,0,0|2,0,0]=4 279 B14R2.7974 O=C1CCCC2=C(C=CC(Cl)=C2)N1 N13100 [0,1,0,1,0,0|1,0,0]=3 280 B14R2.7974 O=C1CCOC2=C(C=CC(Br)=C2)C1 54005 [0,1,0,1,0,0|2,0,0]=4 281 B14R2.256 CC1=C([C@H]2CCC(=O)C2)C=CC=C1 C92464 [0,1,0,1,0,0|1,0,0]=3 282 B14R2.256 CC1=C([C@H]2CCC(=O)C2)C=CC=C1 C92466 [0,1,0,1,0,0|1,0,0]=3 283 B14R2.256 O=C1CC[C@H](C2=C(Cl)C=CC=C2)C1 53471 [0,1,0,1,0,0|1,0,0]=3 284 B14R2.256 O=C1CC[C@H](C2=C(F)C=CC=C2)C1 C92469 [0,1,0,1,0,0|1,0,0]=3 285 B14R2.256 O=C1CC[C@H](C2=C(F)C=CC=C2)C1 C92470 [0,1,0,1,0,0|1,0,0]=3 286 B14R2.256 O=C1NC[C@@H](C2=C(Br)C=CC=C2)O1 W10421 [0,1,0,1,0,0|1,0,0]=3 287 B14R2.768 O=C(O)CC1=NC2=C(C=CC=C2)S1 69167 [0,1,0,1,0,0|1,0,1]=4 288 B14R2.781 NC(=O)[C@@H]1CC2=C(C=CC=C2)CN1 F13196 [0,1,0,1,0,0|2,0,0]=4 289 B14R2.781 O=C(O)[C@@H]1CCC2=C(C=CC=C2)N1 F19550 [0,1,0,1,0,0|0,0,0]=2 290 B14R2.781 O=C(O)[C@@H]1CCC2=C(C=CC=C2)O1 50349 [0,1,0,1,0,0|0,0,0]=2 291 B14R2.781 O=C(O)[C@@H]1CSC2=C(C=CC=C2)O1 AT20924 [0,1,0,1,0,0|1,0,0]=3 292 B14R2.5443 CC1=C([C@H]2C[C@@H]2C(=O)O)C=CC=C1 AC7993 [0,1,0,1,0,0|0,0,0]=2 293 B14R2.598 C[C@@H]1NC(=O)O[C@@H]1C2=NC=CC=C2 C91762 [0,1,0,1,0,0|2,0,0]=4 294 B14R2.741 C[C@@H]1NCC2=C(C=CC=C2)NC1=O F15283 [0,1,0,1,0,0|2,0,0]=4 295 B14R2.786 C[C@]1(C(=O)O)C[C@@H]1C2=CC=CC=C2 AT16847 [0,1,0,1,0,0|0,0,0]=2 296 B14R2.9535 N[C@]1(C(=O)O)CCC2=C1C=CC=C2 93141 [0,1,0,1,0,0|0,0,0]=2 297 B14R2.9535 N[C@]1(C(=O)O)CCC2=C1C=CC=C2 93181 [0,1,0,1,0,0|0,0,0]=2 298 B14R2.9535 N[C@]1(C(=O)O)CCC2=C1C=CC=N2 94504 [0,1,0,1,0,0|1,0,0]=3 299 B14R2.20 CC1=CC=C([C@@H]2CNC(=O)C2)C=C1 65774 [0,1,0,1,0,0|2,0,0]=4 300 B14R2.20 CC1=CC=C([C@H]2CCC(=O)C2)C=C1 C92458 [0,1,0,1,0,0|1,0,0]=3 301 B14R2.20 CC1=CC=C([C@H]2CCC(=O)C2)C=C1 C92463 [0,1,0,1,0,0|1,0,0]=3 302 B14R2.20 O=C1CCC(C2=CC=C(Br)C=C2)N1 91622 [0,1,0,1,0,0|1,0,0]=3 303 B14R2.20 O=C1CCC(C2=CC=C(Cl)C=C2)N1 91621 [0,1,0,1,0,0|1,0,0]=3 304 B14R2.20 O=C1CC[C@@H](C2=CC=C(Cl)C=C2)N1 C15480 [0,1,0,1,0,0|1,0,0]=3 305 B14R2.20 O=C1CC[C@H](C2=CC=C(Br)C=C2)C1 94439 [0,1,0,1,0,0|1,0,0]=3 306 B14R2.20 O=C1CC[C@H](C2=CC=C(Br)C=C2)C1 94442 [0,1,0,1,0,0|1,0,0]=3 307 B14R2.20 O=C1CC[C@H](C2=CC=C(F)C=C2)C1 C92460 [0,1,0,1,0,0|1,0,0]=3 308 B14R2.20 O=C1CC[C@H](C2=CC=C(F)C=C2)C1 C92461 [0,1,0,1,0,0|1,0,0]=3 309 B14R2.20 O=C1C[C@H](C2=CC=C(Br)C=C2)CN1 65769 [0,1,0,1,0,0|2,0,0]=4 310 B14R2.20 O=C1C[C@H](C2=CC=C(Cl)C=C2)CN1 65754 [0,1,0,1,0,0|2,0,0]=4 311 B14R2.20 O=C1N[C@H](C2=CC=C(Br)C=C2)CO1 C77587 [0,1,0,1,0,0|2,0,0]=4 312 B14R2.380 O=C1CCSC2=C(C=C(Br)C=C2)C1 54009 [0,1,0,1,0,0|2,0,0]=4 313 B14R2.4402 CC1=CC=C(C2CC2C(=O)O)C=C1 F51901 [0,1,0,1,0,0|0,0,0]=2 314 B14R2.4402 NC1=CC=C([C@H]2C[C@@H]2C(=O)O)C=C1 AT24982 [0,1,0,1,0,0|0,0,0]=2 315 B14R2.4402 O=C(O)[C@H]1C[C@@H]1C2=CC=C(Cl)C=C2 AC9688 [0,1,0,1,0,0|0,0,0]=2 316 B14R2.5816 CC(=O)N1CCC2=C1C=C(Cl)C=C2 P19573 [0,1,0,1,0,0|2,0,0]=4 317 B14R2.5816 O=C(O)[C@@H]1COC2=C1C=C(Br)C=C2 AT21373 [0,1,0,1,0,0|1,0,0]=3 318 B14R2.95 COC(=O)[C@@H]1COC2=C1C=CC=C2 AT19700 [0,1,0,1,0,0|1,0,0]=3 319 B14R2.958 COC(=O)C1CC1C2=CC=CC=C2 AT11593 [0,1,0,1,0,0|0,0,0]=2 320 B14R2.958 COC(=O)C1NC1C2=CC=CC=C2 AC4801 [0,1,0,1,0,0|1,0,0]=3 321 B14R2.958 COC(=O)C1OC1C2=CC=CC=C2 AC6025 [0,1,0,1,0,0|1,0,0]=3 322 B14R2.958 COC(=O)[C@@H]1N=C1C2=CC=CC=C2 AC4984 [0,1,0,1,0,0|1,0,1]=4 323 B14R2.958 COC(=O)[C@H]1C[C@@H]1C2=CC=CC=C2 AC8629 [0,1,0,1,0,0|0,0,0]=2 324 B14R2.3118 O=S(=O)(Cl)[C@H]1C[C@@H]1C2=CC=CC=C2 AT13319 [0,1,0,1,0,0|1,0,1]=4 325 B10R1.18 CC(=O)[15NH]C1=CC=CC=C1 F21470 [0,0,0,0,2,0|2,0,0]=4 326 B10R1.18 C[C@H](O)CC1=CC=CC=C1 T71821 [0,0,0,0,2,0|1,0,1]=4 327 B10R1.18 C[C@H](O)CC1=CC=CC=C1 T71861 [0,0,0,0,2,0|1,0,1]=4 328 B10R1.18 N=C(N)CC1=CC=CC=C1 C15976 [0,0,0,0,2,0|2,0,0]=4 329 B10R1.18 OB(O)CC1=CC=CC=C1 32975 [0,0,0,0,2,0|1,0,1]=4 330 B10R1.66 O=C(O)COC1=CSC=C1 AT16734 [0,0,0,0,2,0|2,0,0]=4 331 B10R1.66 O=C(O)CSC1=CC=CS1 AT21321 [0,0,0,0,2,0|2,0,0]=4