0 B13R1.337 O=C(O)CCOCC1=CC=CC=C1 34454 [0,0,0,0,0,0|3,0,1]=4 1 B13R1.337 O=C(O)CCSCC1=CC=CC=C1 12833 [0,0,0,0,0,0|3,0,1]=4 2 B13R1.337 O=C(O)\C=C\C=C\C1=CC=CC=C1 26316 [0,0,0,0,0,0|2,0,1]=3 3 B12R1.8 O=CCCOCC1=CC=CC=C1 29295 [1,0,0,0,0,0|2,0,1]=4 4 B14R1.420 O=C(O)CCCC(=O)C1=CC=CC=C1 25390 [0,1,0,0,0,0|2,0,1]=4 5 B14R1.716 C=CC(=O)OCCSC1=CC=CC=C1 15343 [0,1,0,0,0,0|1,0,2]=4 6 B14R1.6449 N[C@@H](C\C=C\c1ccccc1)C(=O)O 29879 [0,1,0,0,0,0|2,0,0]=3 7 B14R1.6449 N[C@H](C\C=C\c1ccccc1)C(=O)O 29880 [0,1,0,0,0,0|2,0,0]=3 8 B14R2.2 CC(=O)OC1=COC2=C1C=CC=C2 16309 [0,0,0,1,0,0|1,0,1]=3 9 B14R2.2 O=C(O)CN1C=CC2=CC=CC=C21 20663 [0,0,0,1,0,0|3,0,0]=4 10 B14R2.19 O=C1CCN(CC2=CC=CC=C2)C1 10007 [0,0,0,1,0,0|2,0,1]=4 11 B14R2.19 O=C1N[C@@H](CC2=CC=CC=C2)CO1 6915 [0,0,0,1,0,0|1,0,2]=4 12 B14R2.19 O=C1N[C@H](CC2=CC=CC=C2)CO1 6916 [0,0,0,1,0,0|1,0,2]=4 13 B14R2.21 CC1=CC=CC(C2=CC=CC=C2)=C1 1913 [0,0,0,1,0,0|2,0,1]=4 14 B14R2.21 CC1=NC(C2=CC=CC=C2)=CC=C1 26092 [0,0,0,1,0,0|2,0,1]=4 15 B14R2.21 O=C1CCOC(C2=CC=CC=C2)C1 16023 [0,0,0,1,0,0|2,0,1]=4 16 B14R2.436 O=C1CC(OCC2=CC=CC=C2)C1 25395 [0,0,0,1,0,0|2,0,1]=4 17 B14R2.31359 CC(=O)C1=CC=CC2=CC=CC=C21 13226 [0,0,0,1,0,0|1,0,1]=3 18 B14R2.31359 O=C(Cl)C1=CC=CC2=CC=CC=C21 9366 [0,0,0,1,0,0|2,0,1]=4 19 B14R2.31359 O=C(O)C1=CC=CC2=CC=CC=C21 9370 [0,0,0,1,0,0|2,0,1]=4 20 B14R2.31359 O=C(O)C1=NC=CC2=CC=CC=C21 7537 [0,0,0,1,0,0|3,0,0]=4 21 B12R1.252 CC(=O)CCCC1=CC=CC=C1 23541 [0,0,0,0,1,0|0,0,2]=3 22 B12R1.252 CC(=O)COCC1=CC=CC=C1 16411 [0,0,0,0,1,0|1,0,1]=3 23 B12R1.252 CC(=O)NCCC1=CC=CC=C1 18566 [0,0,0,0,1,0|1,0,1]=3 24 B12R1.252 O=C(Cl)COCC1=CC=CC=C1 14437 [0,0,0,0,1,0|2,0,1]=4 25 B12R1.252 O=C(O)CCSC1=CC=CC=C1 19766 [0,0,0,0,1,0|2,0,1]=4 26 B12R1.252 O=C(O)CNCC1=CC=CC=C1 23196 [0,0,0,0,1,0|2,0,1]=4 27 B12R1.252 O=C(O)COCC1=CC=CC=C1 28933 [0,0,0,0,1,0|2,0,1]=4 28 B12R1.252 O=C(O)CSCC1=CC=CC=C1 25337 [0,0,0,0,1,0|2,0,1]=4 29 B11R1.28 CCO\C=N\C1=CC=CC=C1 27347 [2,0,0,0,0,0|1,0,1]=4 30 B13R1.44 CCOCC(=O)NC1=CC=CC=C1 3367 [1,1,0,0,0,0|1,0,1]=4 31 B13R1.45 O=C(O)CCC(=O)C1=CC=CC=C1 28194 [0,1,0,0,1,0|1,0,1]=4 32 B13R1.45 O=C(O)CNC(=O)C1=CC=CC=C1 14914 [0,1,0,0,1,0|2,0,0]=4 33 B13R1.45 O=C(O)CSC(=S)C1=CC=CC=C1 15341 [0,1,0,0,1,0|2,0,0]=4 34 B13R1.348 CC(=O)CC(=O)CC1=CC=CC=C1 35734 [0,1,0,0,1,0|0,0,1]=3 35 B13R1.348 CC(=O)\C=C(/C)NC1=CC=CC=C1 12811 [0,1,0,0,1,0|1,0,1]=4 36 B13R1.348 O=C(O)CC(=O)NC1=CC=CC=C1 25817 [0,1,0,0,1,0|2,0,0]=4 37 B15R1.9084 N[C@@H](C\C=C\c1ccccc1)CC(=O)O 30118 [0,1,0,0,0,1|2,0,0]=4 38 B15R1.9084 N[C@H](C\C=C\c1ccccc1)CC(=O)O 30104 [0,1,0,0,0,1|2,0,0]=4 39 B15R1.959 COC(=O)CCCC(=O)C1=CC=CC=C1 3125 [0,2,0,0,0,0|1,0,1]=4 40 B13R2.3 C1=CC=C(C2=CCCCC2)C=C1 1894 [1,0,0,1,0,0|1,0,1]=4 41 B13R2.15 CC1=NNC=C1C2=CC=CC=C2 27838 [1,0,0,1,0,0|2,0,0]=4 42 B13R2.1613 O=CC1=CC=CC2=CC=CC=C12 9369 [1,0,0,1,0,0|1,0,1]=4 43 B13R2.1613 O=CC1=NC=CC2=CC=CC=C21 23792 [1,0,0,1,0,0|2,0,0]=4 44 B13R2.10 NC1=NC(C2=CC=CC=C2)=CO1 27480 [0,0,0,1,1,0|2,0,0]=4 45 B13R2.10 O=C1N[C@@H](c2ccccc2)CO1 6076 [0,0,0,1,1,0|1,0,1]=4 46 B13R2.10 O=C1N[C@H](c2ccccc2)CO1 6077 [0,0,0,1,1,0|1,0,1]=4 47 B13R2.72 CC(=O)C1=CNC2=CC=CC=C21 7305 [0,0,0,1,1,0|1,0,1]=4 48 B13R2.72 CC(=O)N1C=CC2=CC=CC=C21 7306 [0,0,0,1,1,0|1,0,0]=3 49 B13R2.72 CC(=O)N1CCC2=CC=CC=C21 7307 [0,0,0,1,1,0|1,0,1]=4 50 B15R2.6 O=C(O)CCC1=CNC2=CC=CC=C12 16937 [0,0,0,1,0,1|2,0,0]=4 51 B15R2.31 O=C1CN(CC2=CC=CC=C2)CCO1 27690 [0,0,0,1,0,1|0,0,2]=4 52 B15R2.14628 CC(=O)C1=CC=C(F)C2=CC=CC=C12 34137 [0,1,0,1,0,0|1,0,1]=4 53 B11R1.91 CC(=O)COC1=CC=CC=C1 20265 [0,0,0,0,2,0|1,0,0]=3 54 B11R1.91 CC(=O)NCC1=CC=CC=C1 19722 [0,0,0,0,2,0|1,0,0]=3 55 B11R1.91 CC(=O)NCC1=CC=CN=C1 13219 [0,0,0,0,2,0|2,0,0]=4 56 B11R1.91 CC(=O)NNC1=CC=CC=C1 7620 [0,0,0,0,2,0|2,0,0]=4 57 B11R1.91 CC(=O)OCC1=CC=NC=C1 1302 [0,0,0,0,2,0|1,0,0]=3 58 B11R1.91 NC(=O)COC1=CC=CC=C1 12494 [0,0,0,0,2,0|2,0,0]=4 59 B11R1.91 NC(=O)OCC1=CC=CC=C1 12421 [0,0,0,0,2,0|1,0,0]=3 60 B11R1.91 NC(=O)\C=C\C1=CC=CC=C1 11078 [0,0,0,0,2,0|1,0,0]=3 61 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 9173 [0,0,0,0,2,0|1,0,1]=4 62 B11R1.91 O=C(Cl)COC1=CC=CC=C1 30326 [0,0,0,0,2,0|2,0,0]=4 63 B11R1.91 O=C(Cl)OCC1=CC=CC=C1 12079 [0,0,0,0,2,0|1,0,0]=3 64 B11R1.91 O=C(Cl)\C=C\C1=CC=CC=C1 25891 [0,0,0,0,2,0|1,0,0]=3 65 B11R1.91 O=C(Cl)\C=C\C1=CC=CC=C1 36191 [0,0,0,0,2,0|1,0,0]=3 66 B11R1.91 O=C(O)CCC1=CC=CC=C1 8185 [0,0,0,0,2,0|1,0,1]=4 67 B11R1.91 O=C(O)\C=C\C1=CC=CC=C1 13612 [0,0,0,0,2,0|1,0,0]=3 68 B11R1.91 O=C(O)\C=C\C1=CC=CN=C1 16731 [0,0,0,0,2,0|2,0,0]=4 69 B11R1.91 O=C(O)\C=C\C1=CC=CN=C1 3816 [0,0,0,0,2,0|2,0,0]=4 70 B11R1.91 O=C(O)\C=C\C1=CC=NC=C1 9807 [0,0,0,0,2,0|2,0,0]=4 71 B11R1.91 O=C([O-])\C=C\C1=CC=CC=C1 8142 [0,0,0,0,2,0|1,0,0]=3 72 B11R1.91 O=[N+]([O-])\C=C\C1=CC=CC=C1 34899 [0,0,0,0,2,0|2,0,0]=4