0 B13R1.718 COC(=O)CCCC1=CC=CC=C1 341823 [0,0,0,0,0,0|0,0,0]=0 1 B13R1.718 COC(=O)CNCC1=CC=CC=C1 300050 [0,0,0,0,0,0|1,0,0]=1 2 B13R1.718 COC(=O)CSCC1=CC=CC=C1 094721 [0,0,0,0,0,0|1,0,0]=1 3 B13R1.718 NNC(=S)NCCC1=CC=CC=C1 018941 [0,0,0,0,0,0|3,1,0]=4 4 B12R1.8 BrCCCCCC1=CC=CC=C1 008939 [1,0,0,0,0,0|2,0,1]=4 5 B12R1.8 CCCCCNC1=CC=CC=C1 099449 [1,0,0,0,0,0|2,0,1]=4 6 B12R1.8 CCCCCSC1=CC=CC=C1 094610 [1,0,0,0,0,0|2,0,1]=4 7 B12R1.8 CCCCNCC1=CC=CC=C1 001047 [1,0,0,0,0,0|2,0,1]=4 8 B12R1.8 OCCCCCC1=CC=CC=C1 242471 [1,0,0,0,0,0|2,0,1]=4 9 B12R1.8 S=C=NCCCC1=CC=CC=C1 009566 [1,0,0,0,0,0|3,0,0]=4 10 B12R1.252 CC(=O)COCC1=CC=CC=C1 222790 [1,0,0,0,0,0|1,0,0]=2 11 B12R1.252 CC(=O)NCCC1=CC=CC=C1 240701 [1,0,0,0,0,0|1,0,0]=2 12 B12R1.252 C[C@@H](O)COCC1=CC=CC=C1 242318 [1,0,0,0,0,0|1,0,2]=4 13 B12R1.252 C[C@H](O)COCC1=CC=CC=C1 242317 [1,0,0,0,0,0|1,0,2]=4 14 B12R1.252 NC(=O)CCCC1=CC=CC=C1 342267 [1,0,0,0,0,0|1,0,0]=2 15 B12R1.252 NC(=O)NCCC1=CC=CC=C1 180296 [1,0,0,0,0,0|2,0,0]=3 16 B12R1.252 NC(=S)NCCC1=CC=CC=C1 010668 [1,0,0,0,0,0|2,1,0]=4 17 B12R1.252 O=C(Cl)CCCC1=CC=CC=C1 432089 [1,0,0,0,0,0|1,0,0]=2 18 B12R1.252 O=C(Cl)COCC1=CC=CC=C1 318677 [1,0,0,0,0,0|2,0,0]=3 19 B12R1.252 O=C(O)CCCC1=CC=CC=C1 214820 [1,0,0,0,0,0|0,0,0]=1 20 B12R1.252 O=C(O)CCNC1=CC=CC=C1 387000 [1,0,0,0,0,0|1,0,0]=2 21 B12R1.252 O=C(O)CCSC1=CC=CC=C1 065695 [1,0,0,0,0,0|1,0,0]=2 22 B12R1.252 O=C(O)CNCC1=CC=CC=C1 011446 [1,0,0,0,0,0|1,0,0]=2 23 B12R1.252 O=C(O)CSCC1=CC=CC=C1 003688 [1,0,0,0,0,0|1,0,0]=2 24 B14R1.13 COC(=O)CCCC1=CC=C(N)C=C1 235015 [0,1,0,0,0,0|0,0,0]=1 25 B14R1.163 COC(=O)CCC(=O)C1=CC=CC=C1 341923 [0,1,0,0,0,0|0,0,1]=2 26 B14R1.520 CCOC(=O)CCCC1=CC=CC=C1 240679 [0,1,0,0,0,0|0,0,0]=1 27 B14R1.520 CCOC(=O)CNCC1=CC=CC=C1 011445 [0,1,0,0,0,0|1,0,0]=2 28 B14R1.520 CCOC(=O)CSCC1=CC=CC=C1 094710 [0,1,0,0,0,0|1,0,0]=2 29 B14R2.19 O=C1CCN(CC2=CC=CC=C2)C1 048352 [0,0,0,1,0,0|2,0,0]=3 30 B14R2.19 O=C1N[C@@H](CC2=CC=CC=C2)CO1 034309 [0,0,0,1,0,0|1,0,0]=2 31 B14R2.19 O=C1N[C@H](CC2=CC=CC=C2)CO1 040327 [0,0,0,1,0,0|1,0,0]=2 32 B14R2.68 CN1CCC(C2=CC=CC=C2)CC1 180889 [0,0,0,1,0,0|3,0,0]=4 33 B14R2.68 O=C1CCC(C2=CC=CC=C2)CC1 242612 [0,0,0,1,0,0|1,0,0]=2 34 B14R2.95 COC(=O)C1=CCC2=CC=CC=C21 023353 [0,0,0,1,0,0|0,0,2]=3 35 B14R2.95 COC(=O)C1=CNC2=CC=CC=C21 003455 [0,0,0,1,0,0|1,0,2]=4 36 B12R1.27 C=CC(=O)OCC1=CC=CC=C1 242828 [0,0,0,0,1,0|2,0,1]=4 37 B12R1.27 CNC(=O)CCC1=CC=CC=C1 105160 [0,0,0,0,1,0|1,0,0]=2 38 B12R1.27 CNC(=S)NCC1=CC=CC=C1 018213 [0,0,0,0,1,0|2,1,0]=4 39 B12R1.27 COC(=O)CCC1=CC=CC=C1 078491 [0,0,0,0,1,0|0,0,0]=1 40 B12R1.27 COC(=O)COC1=CC=CC=C1 001024 [0,0,0,0,1,0|1,0,0]=2 41 B12R1.27 COC(=O)CSC1=CC=CC=C1 003766 [0,0,0,0,1,0|1,0,0]=2 42 B12R1.27 COC(=O)CSC1=NC=CC=C1 097692 [0,0,0,0,1,0|2,0,0]=3 43 B12R1.27 COC(=O)\C=C\C1=CC=CC=C1 209319 [0,0,0,0,1,0|0,0,2]=3 44 B12R1.27 NCC(=O)OCC1=CC=CC=C1 038264 [0,0,0,0,1,0|3,0,0]=4 45 B12R1.27 NCC(=O)OCC1=CC=CC=C1 M03020 [0,0,0,0,1,0|3,0,0]=4 46 B12R1.27 NNC(=O)OCC1=CC=CC=C1 018210 [0,0,0,0,1,0|3,0,0]=4 47 B12R1.27 O=C(CBr)NCC1=CC=CC=C1 080332 [0,0,0,0,1,0|3,0,0]=4 48 B12R1.27 O=C(CBr)OCC1=CC=CC=C1 057933 [0,0,0,0,1,0|3,0,0]=4 49 B12R1.27 O=C(CCl)OCC1=CC=CC=C1 320035 [0,0,0,0,1,0|3,0,0]=4 50 B12R1.27 O=C(CO)OCC1=CC=CC=C1 243220 [0,0,0,0,1,0|3,0,0]=4 51 B14R1.716 CCC(=O)NCC#CC1=CC=CC=C1 189922 [0,0,0,0,0,1|1,0,2]=4 52 B11R1.28 BrCCCCC1=CC=CC=C1 008935 [2,0,0,0,0,0|1,0,1]=4 53 B11R1.28 CCCCNC1=CC=CC=C1 236771 [2,0,0,0,0,0|1,0,1]=4 54 B11R1.28 CCCCOC1=CC=CC=C1 001072 [2,0,0,0,0,0|1,0,1]=4 55 B11R1.28 CNCCOC1=CC=CC=C1 023561 [2,0,0,0,0,0|2,0,0]=4 56 B11R1.28 COCCSC1=NC=CC=C1 097658 [2,0,0,0,0,0|2,0,0]=4 57 B11R1.28 O=C=NCCC1=CC=CC=C1 067795 [2,0,0,0,0,0|1,0,1]=4 58 B11R1.28 O=CCOCC1=CC=CC=C1 209052 [2,0,0,0,0,0|1,0,0]=3 59 B11R1.28 OCCCCC1=CC=CC=C1 003411 [2,0,0,0,0,0|0,0,1]=3 60 B11R1.28 OCCCCC1=CC=NC=C1 032569 [2,0,0,0,0,0|1,0,1]=4 61 B11R1.28 OCCNCC1=CC=CC=C1 235550 [2,0,0,0,0,0|1,0,1]=4 62 B11R1.28 OCCOCC1=CC=CC=C1 238804 [2,0,0,0,0,0|1,0,1]=4 63 B11R1.28 OCCSCC1=CC=CC=C1 003733 [2,0,0,0,0,0|1,0,1]=4 64 B13R1.9 CCCCCCC1=CC=C(Br)C=C1 092808 [1,1,0,0,0,0|1,0,1]=4 65 B13R1.28 BrCCCCCCC1=CC=CC=C1 008934 [1,1,0,0,0,0|1,0,1]=4 66 B13R1.28 CCCCCSCC1=CC=CC=C1 094644 [1,1,0,0,0,0|1,0,1]=4 67 B13R1.28 OCCCCCCC1=CC=CC=C1 003386 [1,1,0,0,0,0|1,0,1]=4 68 B13R1.337 CC(=O)OCCCC1=CC=CC=C1 180442 [1,1,0,0,0,0|2,0,0]=4 69 B13R1.45 O=C(O)CCC(=O)C1=CC=CC=C1 207104 [1,1,0,0,0,0|0,0,1]=3 70 B13R1.45 O=C(O)CCC(=O)C1=NC=CC=C1 022971 [1,1,0,0,0,0|1,0,1]=4 71 B13R1.45 O=C(O)CNC(=O)C1=CC=CC=C1 065806 [1,1,0,0,0,0|1,0,1]=4 72 B13R1.348 CC(=O)CC(=O)NC1=CC=CC=C1 234849 [1,1,0,0,0,0|1,0,1]=4 73 B13R1.348 NC(CC(=O)O)CC1=CC=CC=C1 079376 [1,1,0,0,0,0|0,0,0]=2 74 B13R1.351 N[C@@H](CCC1=CC=CC=C1)C(=O)O 011758 [1,1,0,0,0,0|0,0,0]=2 75 B13R1.351 N[C@H](CCC1=CC=CC=C1)C(=O)O 033164 [1,1,0,0,0,0|0,0,0]=2 76 B13R1.351 O=C(O)C(=O)NCC1=CC=CC=C1 031901 [1,1,0,0,0,0|1,0,1]=4 77 B13R1.351 O=C(O)[C@H](O)CCC1=CC=CC=C1 011769 [1,1,0,0,0,0|0,0,0]=2 78 B13R1.513 CC1=CC=C(CCCC(=O)O)C=C1 209780 [1,1,0,0,0,0|0,0,0]=2 79 B13R1.513 NC1=CC=C(CCCC(=O)O)C=C1 077798 [1,1,0,0,0,0|0,0,0]=2 80 B13R1.513 O=C(O)CCCC1=CC=C(Br)C=C1 211802 [1,1,0,0,0,0|0,0,0]=2 81 B13R1.513 O=C(O)CCCC1=CC=C(F)C=C1 032484 [1,1,0,0,0,0|0,0,0]=2 82 B13R1.513 O=C(O)CCOC1=CC=C(Cl)C=C1 012266 [1,1,0,0,0,0|1,0,0]=3 83 B13R1.513 O=C(O)CCOC1=CC=C(F)C=C1 001654 [1,1,0,0,0,0|1,0,0]=3 84 B13R1.513 O=C(O)CCSC1=CC=C(F)C=C1 003850 [1,1,0,0,0,0|1,0,0]=3 85 B13R1.14 CNC(=O)CCC1=CC=C(Br)C=C1 103201 [0,1,0,0,1,0|1,0,0]=3 86 B13R1.14 CNC(=O)COC1=CC=C(Br)C=C1 080300 [0,1,0,0,1,0|2,0,0]=4 87 B13R1.14 CNC(=O)COC1=CC=C(Cl)C=C1 106324 [0,1,0,0,1,0|2,0,0]=4 88 B13R1.14 CNC(=O)COC1=CC=C(F)C=C1 106308 [0,1,0,0,1,0|2,0,0]=4 89 B13R1.14 COC(=O)CCC1=CC=C(Br)C=C1 078412 [0,1,0,0,1,0|0,0,0]=2 90 B13R1.14 COC(=O)CCC1=CC=C(N)C=C1 321399 [0,1,0,0,1,0|0,0,0]=2 91 B13R1.14 COC(=O)CCC1=CC=C(O)C=C1 209835 [0,1,0,0,1,0|0,0,0]=2 92 B13R1.14 COC(=O)COC1=CC=C(Br)C=C1 047901 [0,1,0,0,1,0|1,0,0]=3 93 B13R1.14 COC(=O)COC1=CC=C(C)C=C1 105973 [0,1,0,0,1,0|1,0,0]=3 94 B13R1.14 COC(=O)COC1=CC=C(Cl)C=C1 540934 [0,1,0,0,1,0|1,0,0]=3 95 B13R1.14 COC(=O)COC1=CC=C(F)C=C1 106162 [0,1,0,0,1,0|1,0,0]=3 96 B13R1.14 COC(=O)CSC1=CC=C(C)C=C1 094775 [0,1,0,0,1,0|1,0,0]=3 97 B13R1.14 COC(=O)\C=C\C1=CC=C(Br)C=C1 242989 [0,1,0,0,1,0|0,0,2]=4 98 B13R1.14 COC(=O)\C=C\C1=CC=C(C)C=C1 329550 [0,1,0,0,1,0|0,0,2]=4 99 B13R1.14 COC(=O)\C=C\C1=CC=C(F)C=C1 098862 [0,1,0,0,1,0|0,0,2]=4 100 B13R1.14 COC(=O)\C=C\C1=CC=C(O)C=C1 079088 [0,1,0,0,1,0|0,0,2]=4 101 B13R1.15 CNC(=O)COC1=CC(Br)=CC=C1 106107 [0,1,0,0,1,0|2,0,0]=4 102 B13R1.15 CNC(=O)COC1=CC(C)=CC=C1 106125 [0,1,0,0,1,0|2,0,0]=4 103 B13R1.15 CNC(=O)COC1=CC(Cl)=CC=C1 106296 [0,1,0,0,1,0|2,0,0]=4 104 B13R1.15 COC(=O)CCC1=CC(Cl)=CC=C1 390136 [0,1,0,0,1,0|0,0,0]=2 105 B13R1.15 COC(=O)COC1=CC(Cl)=CC=C1 106331 [0,1,0,0,1,0|1,0,0]=3 106 B13R1.15 COC(=O)COC1=CC(F)=CC=C1 106386 [0,1,0,0,1,0|1,0,0]=3 107 B13R1.15 COC(=O)COC1=CC=CC(Br)=C1 246461 [0,1,0,0,1,0|1,0,0]=3 108 B13R1.15 COC(=O)COC1=CC=CC(C)=C1 105971 [0,1,0,0,1,0|1,0,0]=3 109 B13R1.15 COC(=O)CSC1=CC(C)=CC=C1 094776 [0,1,0,0,1,0|1,0,0]=3 110 B13R1.15 COC(=O)\C=C\C1=CC=CC(F)=C1 034723 [0,1,0,0,1,0|0,0,2]=4 111 B13R1.135 COC(=O)C(N)CC1=CC=CC=C1 003826 [0,1,0,0,1,0|0,0,0]=2 112 B13R1.135 COC(=O)[C@H](N)CC1=CC=CC=C1 047694 [0,1,0,0,1,0|0,0,0]=2 113 B13R1.528 CNC(=O)COC1=C(Br)C=CC=C1 069875 [0,1,0,0,1,0|2,0,0]=4 114 B13R1.528 CNC(=O)COC1=C(Cl)C=CC=C1 106329 [0,1,0,0,1,0|2,0,0]=4 115 B13R1.528 COC(=O)CCC1=C(Cl)C=CC=C1 049753 [0,1,0,0,1,0|0,0,0]=2 116 B13R1.528 COC(=O)CCC1=CC=CC=C1Br 225494 [0,1,0,0,1,0|0,0,0]=2 117 B13R1.528 COC(=O)COC1=C(Br)C=CC=C1 106304 [0,1,0,0,1,0|1,0,0]=3 118 B13R1.528 COC(=O)COC1=C(F)C=CC=C1 375133 [0,1,0,0,1,0|1,0,0]=3 119 B13R1.528 COC(=O)\C=C\C1=C(Br)C=CC=C1 098268 [0,1,0,0,1,0|0,0,2]=4 120 B13R1.528 COC(=O)\C=C\C1=C(F)C=CC=C1 097770 [0,1,0,0,1,0|0,0,2]=4 121 B15R1.741 COC(=O)CC(=O)OCC1=CC=CC=C1 092768 [0,1,0,0,0,1|0,0,1]=3 122 B15R1.1321 COC(=O)[C@@H](N)COCC1=CC=CC=C1 239065 [0,1,0,0,0,1|0,0,0]=2 123 B15R1.3664 C=C(C)C(=O)OCCOC1=CC=CC=C1 099361 [0,1,0,0,0,1|2,0,0]=4 124 B15R1.826 CCOC(=O)[C@@H](N)CCC1=CC=CC=C1 078913 [0,2,0,0,0,0|0,0,0]=2 125 B15R1.826 CCOC(=O)[C@H](O)CCC1=CC=CC=C1 011768 [0,2,0,0,0,0|0,0,0]=2 126 B15R1.11663 COC(=O)CS(=O)(=O)CC1=CC=CC=C1 097677 [0,2,0,0,0,0|1,0,0]=3 127 B13R2.3 C1=CC=C(C2CCCCC2)C=C1 040215 [1,0,0,1,0,0|1,0,1]=4 128 B13R2.3 C1=CC=C(C2CCCNC2)C=C1 019443 [1,0,0,1,0,0|1,0,1]=4 129 B13R2.3 C1=CC=C(C2CCNCC2)C=C1 009826 [1,0,0,1,0,0|2,0,0]=4 130 B13R2.3 C1=CC=C(C2COCCN2)C=C1 061565 [1,0,0,1,0,0|1,0,1]=4 131 B13R2.2382 C1=CC=C(COCC2CO2)C=C1 224667 [1,0,0,1,0,0|1,0,1]=4 132 B13R2.2382 C1=CC=C(COC[C@@H]2CO2)C=C1 079086 [1,0,0,1,0,0|1,0,1]=4 133 B13R2.2382 C1=CC=C(COC[C@H]2CO2)C=C1 209377 [1,0,0,1,0,0|1,0,1]=4 134 B13R2.10 O=C1N[C@@H](C2=CC=CC=C2)CO1 024793 [1,0,0,1,0,0|2,0,0]=4 135 B13R2.10 O=C1N[C@H](C2=CC=CC=C2)CO1 076021 [1,0,0,1,0,0|2,0,0]=4 136 B13R2.423 O=C(O)C1CC1C2=CC=CC=C2 029150 [1,0,0,1,0,0|0,0,0]=2 137 B13R2.423 O=C(O)[C@@H]1C[C@H]1C2=CC=CC=C2 519151 [1,0,0,1,0,0|0,0,0]=2 138 B13R2.3122 CC1(O)CCCC2=CC=CC=C21 373877 [1,0,0,1,0,0|0,0,2]=4 139 B15R2.29 O=C1CCN(CC2=CC=CC=C2)CC1 023286 [0,0,0,1,0,1|1,0,0]=3 140 B15R2.3 O=C1CCC(C2=CC=C(O)C=C2)CC1 077689 [0,1,0,1,0,0|1,0,0]=3 141 B15R2.31 O=C1CCCN(CC2=CC=CC=C2)C1 023292 [0,1,0,1,0,0|2,0,0]=4 142 B15R2.31 O=C1CN(CC2=CC=CC=C2)CCN1 220020 [0,1,0,1,0,0|2,0,0]=4 143 B15R2.325 O=C1N[C@H](CC2=CC=CC=C2)C(=O)O1 009973 [0,1,0,1,0,0|1,0,1]=4 144 B15R2.1601 COC(=O)C1COC2=C(C=CC=C2)O1 027328 [0,1,0,1,0,0|1,0,0]=3 145 B15R2.1601 COC(=O)[C@@H]1CC2=CC=CC=C2CN1 011895 [0,1,0,1,0,0|1,0,0]=3 146 B11R1.91 CC(=N)SCC1=CC=CC=C1 471468 [1,0,0,0,1,0|2,0,0]=4 147 B11R1.91 CC(=O)CCC1=CC=CC=C1 454566 [1,0,0,0,1,0|0,0,0]=2 148 B11R1.91 CC(=O)NCC1=CC=NC=C1 032566 [1,0,0,0,1,0|2,0,0]=4 149 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 104115 [1,0,0,0,1,0|0,0,2]=4 150 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 234993 [1,0,0,0,1,0|0,0,2]=4 151 B11R1.91 CC(O)CCC1=CC=CC=C1 328963 [1,0,0,0,1,0|0,0,2]=4 152 B11R1.91 NC(=O)CCC1=CC=CC=C1 353451 [1,0,0,0,1,0|1,0,0]=3 153 B11R1.91 NC(=O)COC1=CC=CC=C1 001028 [1,0,0,0,1,0|2,0,0]=4 154 B11R1.91 NC(=O)NCC1=CC=CC=C1 243198 [1,0,0,0,1,0|2,0,0]=4 155 B11R1.91 NC(=O)OCC1=CC=CC=C1 209067 [1,0,0,0,1,0|2,0,0]=4 156 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 448612 [1,0,0,0,1,0|1,0,0]=3 157 B11R1.91 O=C(Cl)COC1=CC=CC=C1 099217 [1,0,0,0,1,0|2,0,0]=4 158 B11R1.91 O=C(Cl)OCC1=CC=CC=C1 106076 [1,0,0,0,1,0|2,0,0]=4 159 B11R1.91 O=C(Cl)OCC1=CC=CC=C1 M02865 [1,0,0,0,1,0|2,0,0]=4 160 B11R1.91 O=C(O)C#CC1=CC=CC=C1 046965 [1,0,0,0,1,0|0,0,2]=4 161 B11R1.91 O=C(O)CCC1=CC=CC=C1 216287 [1,0,0,0,1,0|0,0,0]=2 162 B11R1.91 O=C(O)CCC1=CC=CC=N1 075030 [1,0,0,0,1,0|1,0,0]=3 163 B11R1.91 O=C(O)CCC1=CC=CN=C1 065995 [1,0,0,0,1,0|1,0,0]=3 164 B11R1.91 O=C(O)CCC1=CC=NC=C1 027685 [1,0,0,0,1,0|1,0,0]=3 165 B11R1.91 O=C(O)CNC1=CC=CC=C1 011837 [1,0,0,0,1,0|1,0,0]=3 166 B11R1.91 O=C(O)COC1=CC=CC=C1 222559 [1,0,0,0,1,0|1,0,0]=3 167 B11R1.91 O=C(O)CSC1=CC=CC=C1 001321 [1,0,0,0,1,0|1,0,0]=3 168 B11R1.91 O=C(O)CSC1=CC=NC=C1 358269 [1,0,0,0,1,0|2,0,0]=4 169 B11R1.91 O=C(O)\C=C\C1=CC=CC=C1 209013 [1,0,0,0,1,0|0,0,2]=4 170 B11R1.91 O=C(O)\C=C\c1ccccc1 195963 [1,0,0,0,1,0|0,0,2]=4 171 B11R1.40 CNC(=O)CC1=CC=CC=C1 449006 [0,0,0,0,2,0|1,0,0]=3 172 B11R1.40 CNC(=O)NC1=CC=CC=C1 342108 [0,0,0,0,2,0|2,0,0]=4 173 B11R1.40 CNC(=O)OC1=CC=CC=C1 104150 [0,0,0,0,2,0|2,0,0]=4 174 B11R1.40 COC(=O)CC1=NC=CC=C1 092468 [0,0,0,0,2,0|1,0,0]=3 175 B11R1.40 O=C(CC1=CC=CC=C1)NO 188889 [0,0,0,0,2,0|2,0,0]=4