0 B13R1.337 O=C(O)CCOCC1=CC=CC=C1 34454 [0,0,0,0,0,0|3,0,0]=3 1 B13R1.337 O=C(O)CCSCC1=CC=CC=C1 12833 [0,0,0,0,0,0|3,0,0]=3 2 B12R1.8 C=CCCNCC1=CC=CC=C1 14561 [1,0,0,0,0,0|2,0,1]=4 3 B12R1.8 NCCCCCC1=CC=CC=C1 12508 [1,0,0,0,0,0|2,0,1]=4 4 B12R1.8 O=CCCOCC1=CC=CC=C1 29295 [1,0,0,0,0,0|2,0,0]=3 5 B12R1.8 OCCCCCC1=CC=CC=C1 34219 [1,0,0,0,0,0|1,0,2]=4 6 B14R1.420 O=C(O)CCCC(=O)C1=CC=CC=C1 25390 [0,1,0,0,0,0|2,0,1]=4 7 B14R1.677 O=C(O)CCCCC1=CC=C(O)C=C1 16852 [0,1,0,0,0,0|2,0,0]=3 8 B14R1.716 C=CC(=O)OCCSC1=CC=CC=C1 15343 [0,1,0,0,0,0|1,0,1]=3 9 B14R1.818 CC(=O)CC(=O)OCC1=CC=CC=C1 25653 [0,1,0,0,0,0|2,0,1]=4 10 B14R1.818 CC(=O)\C=C(/C)NCC1=CC=CC=C1 12813 [0,1,0,0,0,0|2,0,1]=4 11 B14R1.818 N[C@H](CCc1ccccc1)CC(=O)O 30055 [0,1,0,0,0,0|2,0,0]=3 12 B14R1.6449 NC(CCCC1=CC=CC=C1)C(=O)O 15792 [0,1,0,0,0,0|2,0,0]=3 13 B14R1.6449 N[C@@H](CCCC1=CC=CC=C1)C(=O)O 18695 [0,1,0,0,0,0|2,0,0]=3 14 B14R1.6449 N[C@@H](CSCC1=CC=CC=C1)C(=O)O 19030 [0,1,0,0,0,0|3,0,0]=4 15 B14R1.6449 N[C@H](CCCc1ccccc1)C(=O)O 29921 [0,1,0,0,0,0|2,0,0]=3 16 B14R1.6449 N[C@H](COCC1=CC=CC=C1)C(=O)O 26291 [0,1,0,0,0,0|3,0,0]=4 17 B14R2.2 CC(=O)OC1=COC2=C1C=CC=C2 16309 [0,0,0,1,0,0|1,0,2]=4 18 B14R2.2 O=C(O)CC1CNC2=CC=CC=C21 17760 [0,0,0,1,0,0|3,0,0]=4 19 B14R2.19 O=C1CCN(CC2=CC=CC=C2)C1 10007 [0,0,0,1,0,0|2,0,0]=3 20 B14R2.19 O=C1N[C@@H](CC2=CC=CC=C2)CO1 6915 [0,0,0,1,0,0|1,0,0]=2 21 B14R2.19 O=C1N[C@H](CC2=CC=CC=C2)CO1 6916 [0,0,0,1,0,0|1,0,0]=2 22 B14R2.19 S=C1N[C@H](CC2=CC=CC=C2)CS1 35899 [0,0,0,1,0,0|1,2,0]=4 23 B14R2.21 O=C1CCOC(C2=CC=CC=C2)C1 16023 [0,0,0,1,0,0|2,0,0]=3 24 B14R2.436 O=C1CC(OCC2=CC=CC=C2)C1 25395 [0,0,0,1,0,0|2,0,0]=3 25 B14R2.31359 O=C(O)[C@@H]1CCCC2=CC=CC=C21 5734 [0,0,0,1,0,0|2,0,0]=3 26 B14R2.31359 O=C(O)[C@H]1CCCC2=CC=CC=C21 11869 [0,0,0,1,0,0|2,0,0]=3 27 B12R1.252 CC(=O)CCCC1=CC=CC=C1 23541 [0,0,0,0,1,0|0,0,0]=1 28 B12R1.252 CC(=O)COCC1=CC=CC=C1 16411 [0,0,0,0,1,0|1,0,0]=2 29 B12R1.252 CC(=O)NCCC1=CC=CC=C1 18566 [0,0,0,0,1,0|1,0,0]=2 30 B12R1.252 NC(=O)NOCC1=CC=CC=C1 19804 [0,0,0,0,1,0|3,0,0]=4 31 B12R1.252 O=C(Cl)COCC1=CC=CC=C1 14437 [0,0,0,0,1,0|2,0,0]=3 32 B12R1.252 O=C(O)CCSC1=CC=CC=C1 19766 [0,0,0,0,1,0|2,0,0]=3 33 B12R1.252 O=C(O)CNCC1=CC=CC=C1 23196 [0,0,0,0,1,0|2,0,0]=3 34 B12R1.252 O=C(O)COCC1=CC=CC=C1 28933 [0,0,0,0,1,0|2,0,0]=3 35 B12R1.252 O=C(O)CSCC1=CC=CC=C1 25337 [0,0,0,0,1,0|2,0,0]=3 36 B11R1.28 CCCCCC1=CC=CC=C1 16788 [2,0,0,0,0,0|0,0,1]=3 37 B11R1.28 CCCCOC1=CC=CC=C1 12529 [2,0,0,0,0,0|1,0,1]=4 38 B11R1.28 O=C=NCCC1=CC=CC=C1 12396 [2,0,0,0,0,0|1,0,1]=4 39 B11R1.28 OCCCCC1=CC=CC=C1 3100 [2,0,0,0,0,0|0,0,2]=4 40 B13R1.42 CCOC(=O)CCC1=CC=CC=C1 29017 [1,1,0,0,0,0|0,0,2]=4 41 B13R1.45 O=C(O)CCC(=O)C1=CC=CC=C1 28194 [0,1,0,0,1,0|1,0,1]=4 42 B13R1.149 CC1=CC=CC(OCCC(=O)O)=C1 19231 [0,1,0,0,1,0|2,0,0]=4 43 B13R1.149 O=C(O)CCCC1=CC(Br)=CC=C1 17542 [0,1,0,0,1,0|1,0,0]=3 44 B13R1.149 O=C(O)CCNC1=CC(F)=CC=C1 13942 [0,1,0,0,1,0|2,0,0]=4 45 B13R1.149 O=C(O)CCOC1=CC(Cl)=CC=C1 19224 [0,1,0,0,1,0|2,0,0]=4 46 B13R1.149 O=C(O)CCOC1=CC(F)=CC=C1 19219 [0,1,0,0,1,0|2,0,0]=4 47 B13R1.158 CC1=C(OCCC(=O)O)C=CC=C1 19232 [0,1,0,0,1,0|2,0,0]=4 48 B13R1.158 NC1=C(OCCC(=O)O)C=CC=C1 16177 [0,1,0,0,1,0|2,0,0]=4 49 B13R1.158 NC1=C(SCCC(=O)O)C=CC=C1 16183 [0,1,0,0,1,0|2,0,0]=4 50 B13R1.158 O=C(O)CCCC1=C(Br)C=CC=C1 16180 [0,1,0,0,1,0|1,0,0]=3 51 B13R1.158 O=C(O)CCOC1=C(Cl)C=CC=C1 19226 [0,1,0,0,1,0|2,0,0]=4 52 B13R1.158 O=C(O)CCOC1=C(F)C=CC=C1 18860 [0,1,0,0,1,0|2,0,0]=4 53 B13R1.348 CC(=O)CC(=O)CC1=CC=CC=C1 35734 [0,1,0,0,1,0|0,0,1]=3 54 B13R1.348 N[C@@H](CC(=O)O)CC1=CC=CC=C1 24324 [0,1,0,0,1,0|1,0,0]=3 55 B13R1.348 N[C@H](CC(=O)O)CC1=CC=CC=C1 13855 [0,1,0,0,1,0|1,0,0]=3 56 B13R1.351 C[C@@H](OCC1=CC=CC=C1)C(=O)O 36485 [0,1,0,0,1,0|2,0,0]=4 57 B13R1.351 NC(CCC1=CC=CC=C1)C(=O)O 11932 [0,1,0,0,1,0|1,0,0]=3 58 B13R1.351 N[C@@H](CSC1=CC=CC=C1)C(=O)O 19031 [0,1,0,0,1,0|2,0,0]=4 59 B13R1.351 N[C@H](CCC1=CC=CC=C1)C(=O)O 11884 [0,1,0,0,1,0|1,0,0]=3 60 B13R1.351 N[C@H](CCc1ccccc1)C(=O)O 30241 [0,1,0,0,1,0|1,0,0]=3 61 B13R1.351 O=C(O)C(=O)CCC1=CC=CC=C1 18755 [0,1,0,0,1,0|1,0,1]=4 62 B13R1.351 O=C(O)[C@H](O)CCc1ccccc1 5687 [0,1,0,0,1,0|1,0,0]=3 63 B13R1.513 O=C(O)CCCC1=CC=C(Br)C=C1 16174 [0,1,0,0,1,0|1,0,0]=3 64 B15R1.962 COC(=O)CCCNCC1=CC=CC=C1 27585 [0,1,0,0,0,1|1,0,0]=3 65 B15R1.3664 N[C@@H](CCOCC1=CC=CC=C1)C(=O)O 11052 [0,1,0,0,0,1|2,0,0]=4 66 B15R1.959 COC(=O)CCCC(=O)C1=CC=CC=C1 3125 [0,2,0,0,0,0|1,0,1]=4 67 B15R1.496 NC(CC1=CC=CC=C1)C(O)CC(=O)O 24518 [0,2,0,0,0,0|2,0,0]=4 68 B15R1.496 N[C@@H](CC(=O)O)[C@@H](O)CC1=CC=CC=C1 24535 [0,2,0,0,0,0|2,0,0]=4 69 B15R1.496 N[C@@H](CC(=O)O)[C@H](O)CC1=CC=CC=C1 24534 [0,2,0,0,0,0|2,0,0]=4 70 B15R1.496 N[C@@H](CC1=CC=CC=C1)[C@@H](O)CC(=O)O 24517 [0,2,0,0,0,0|2,0,0]=4 71 B15R1.496 N[C@@H](CC1=CC=CC=C1)[C@H](O)CC(=O)O 24515 [0,2,0,0,0,0|2,0,0]=4 72 B15R1.496 N[C@H](CC(=O)O)[C@@H](O)CC1=CC=CC=C1 24532 [0,2,0,0,0,0|2,0,0]=4 73 B15R1.496 N[C@H](CC(=O)O)[C@H](O)CC1=CC=CC=C1 24533 [0,2,0,0,0,0|2,0,0]=4 74 B15R1.496 N[C@H](CC1=CC=CC=C1)[C@@H](O)CC(=O)O 24516 [0,2,0,0,0,0|2,0,0]=4 75 B15R1.496 N[C@H](CC1=CC=CC=C1)[C@H](O)CC(=O)O 24514 [0,2,0,0,0,0|2,0,0]=4 76 B15R1.4 COC1=CC=C(CCCCC(=O)O)C=C1 16864 [0,2,0,0,0,0|2,0,0]=4 77 B15R1.778 CCOC(=O)CCNCC1=CC=CC=C1 22905 [0,2,0,0,0,0|2,0,0]=4 78 B15R1.3678 N[C@@H](C(=O)O)[C@@H](O)CCC1=CC=CC=C1 24526 [0,2,0,0,0,0|2,0,0]=4 79 B15R1.3678 N[C@@H](C(=O)O)[C@H](O)CCC1=CC=CC=C1 24527 [0,2,0,0,0,0|2,0,0]=4 80 B15R1.3678 N[C@@H](CCC1=CC=CC=C1)[C@@H](O)C(=O)O 24530 [0,2,0,0,0,0|2,0,0]=4 81 B15R1.3678 N[C@@H](CCC1=CC=CC=C1)[C@H](O)C(=O)O 24528 [0,2,0,0,0,0|2,0,0]=4 82 B15R1.3678 N[C@H](C(=O)O)[C@@H](O)CCC1=CC=CC=C1 24524 [0,2,0,0,0,0|2,0,0]=4 83 B15R1.3678 N[C@H](C(=O)O)[C@H](O)CCC1=CC=CC=C1 24525 [0,2,0,0,0,0|2,0,0]=4 84 B15R1.3678 N[C@H](CCC1=CC=CC=C1)[C@@H](O)C(=O)O 24531 [0,2,0,0,0,0|2,0,0]=4 85 B15R1.3678 N[C@H](CCC1=CC=CC=C1)[C@H](O)C(=O)O 24529 [0,2,0,0,0,0|2,0,0]=4 86 B13R2.3 C1=CC=C(C2CCCCC2)C=C1 1895 [1,0,0,1,0,0|1,0,1]=4 87 B13R2.3 C1=CC=C(C2CCCNC2)C=C1 8017 [1,0,0,1,0,0|2,0,0]=4 88 B13R2.3 C1=CC=C(C2CCNCC2)C=C1 24250 [1,0,0,1,0,0|1,0,1]=4 89 B13R2.3 C1=CC=C(C2CCNCC2)C=C1 8009 [1,0,0,1,0,0|1,0,1]=4 90 B13R2.3 C1=CC=C(N2CCOCC2)C=C1 35806 [1,0,0,1,0,0|1,0,1]=4 91 B13R2.3 C1=CC=C([C@H]2CCCNC2)C=C1 28205 [1,0,0,1,0,0|2,0,0]=4 92 B13R2.15 O=C1CCCN1C2=CC=CC=C2 23691 [1,0,0,1,0,0|2,0,0]=4 93 B13R2.1613 CN[C@@H]1CCCC2=CC=CC=C21 15606 [1,0,0,1,0,0|2,0,0]=4 94 B13R2.1613 CN[C@H]1CCCC2=CC=CC=C21 15605 [1,0,0,1,0,0|2,0,0]=4 95 B13R2.1613 CN[C@H]1CCCC2=CC=CC=C21 17262 [1,0,0,1,0,0|2,0,0]=4 96 B13R2.5252 O=C1CCCCC2=C1C=CC=C2 13787 [1,0,0,1,0,0|1,0,0]=3 97 B13R2.5252 O=C1CCCNC2=C1C=CC=C2 17356 [1,0,0,1,0,0|2,0,0]=4 98 B13R2.5252 O=C1CCNCC2=C1C=CC=C2 25332 [1,0,0,1,0,0|2,0,0]=4 99 B13R2.10 O=C1N[C@@H](c2ccccc2)CO1 6076 [0,0,0,1,1,0|1,0,0]=3 100 B13R2.10 O=C1N[C@H](c2ccccc2)CO1 6077 [0,0,0,1,1,0|1,0,0]=3 101 B13R2.72 CC(=O)N1CCC2=CC=CC=C21 7307 [0,0,0,1,1,0|1,0,0]=3 102 B13R2.72 O=C(O)C1CNC2=CC=CC=C21 7283 [0,0,0,1,1,0|2,0,0]=4 103 B13R2.423 O=C(Cl)[C@@H]1C[C@H]1C2=CC=CC=C2 16222 [0,0,0,1,1,0|1,0,0]=3 104 B13R2.423 O=C(O)[C@@H]1C[C@H]1C2=CC=CC=C2 22341 [0,0,0,1,1,0|1,0,0]=3 105 B15R2.31 O=C1CCCN(CC2=CC=CC=C2)C1 7726 [0,0,0,1,0,1|1,0,0]=3 106 B15R2.31 O=C1CCCN(CC2=CC=CC=C2)C1 9397 [0,0,0,1,0,1|1,0,0]=3 107 B15R2.31 O=C1CN(CC2=CC=CC=C2)CCO1 27690 [0,0,0,1,0,1|0,0,0]=2 108 B15R2.63 O=C(O)[C@@H]1CNC[C@H]1C2=CC=CC=C2 18490 [0,0,0,1,0,1|2,0,0]=4 109 B15R2.63 O=C(O)[C@@H]1NCC[C@H]1C2=CC=CC=C2 18572 [0,0,0,1,0,1|2,0,0]=4 110 B15R2.63 O=C(O)[C@H]1CNC[C@@H]1C2=CC=CC=C2 18491 [0,0,0,1,0,1|2,0,0]=4 111 B15R2.63 O=C(O)[C@H]1NCC[C@@H]1C2=CC=CC=C2 18574 [0,0,0,1,0,1|2,0,0]=4 112 B15R2.68122 O=C(O)C[C@@H]1OCCC2=CC=CC=C21 17118 [0,0,0,1,0,1|2,0,0]=4 113 B15R2.13587 NC1=C2CCC(OC(=O)O)C2=CC=C1 28200 [0,1,0,1,0,0|1,0,0]=3 114 B15R2.29 O=C1CCN(CC2=CC=CC=C2)CC1 2431 [0,1,0,1,0,0|2,0,0]=4 115 B15R2.98 NC1=CC=C(C[C@H]2COC(=O)N2)C=C1 7548 [0,1,0,1,0,0|1,0,0]=3 116 B15R2.79765 COC(=O)C1CNCC2=CC=CC=C21 17785 [0,1,0,1,0,0|2,0,0]=4 117 B11R1.91 CC(=O)COC1=CC=CC=C1 20265 [0,0,0,0,2,0|1,0,0]=3 118 B11R1.91 CC(=O)NCC1=CC=CC=C1 19722 [0,0,0,0,2,0|1,0,0]=3 119 B11R1.91 CC(=O)NCC1=CC=CN=C1 13219 [0,0,0,0,2,0|2,0,0]=4 120 B11R1.91 CC(=O)NNC1=CC=CC=C1 7620 [0,0,0,0,2,0|2,0,0]=4 121 B11R1.91 CC(=O)OCC1=CC=NC=C1 1302 [0,0,0,0,2,0|1,0,0]=3 122 B11R1.91 CC(N)CCC1=CC=CC=C1 21082 [0,0,0,0,2,0|1,0,1]=4 123 B11R1.91 NC(=O)COC1=CC=CC=C1 12494 [0,0,0,0,2,0|2,0,0]=4 124 B11R1.91 NC(=O)OCC1=CC=CC=C1 12421 [0,0,0,0,2,0|1,0,0]=3 125 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 9173 [0,0,0,0,2,0|1,0,0]=3 126 B11R1.91 O=C(Cl)COC1=CC=CC=C1 30326 [0,0,0,0,2,0|2,0,0]=4 127 B11R1.91 O=C(Cl)OCC1=CC=CC=C1 12079 [0,0,0,0,2,0|1,0,0]=3 128 B11R1.91 O=C(O)CCC1=CC=CC=C1 8185 [0,0,0,0,2,0|1,0,0]=3 129 B11R1.91 O=C(O)CCC1=CC=CN=C1 8701 [0,0,0,0,2,0|2,0,0]=4 130 B11R1.91 O=[N+]([O-])CCC1=CC=CC=C1 36133 [0,0,0,0,2,0|2,0,0]=4 131 B11R1.172 O=C(O)CCCC1=CC=CS1 34947 [0,0,0,0,2,0|2,0,0]=4