0 B12R1.56 COC1=CC(C(C)C)=CC=C1C M29379 [0,0,0,0,0,0|3,0,1]=4 1 B12R1.56 COc1cc(C(=O)O)ccc1O M19373 [0,0,0,0,0,0|0,0,0]=0 2 B12R1.56 COc1cc(C(C)=O)ccc1O M18655 [0,0,0,0,0,0|1,0,0]=1 3 B11R1.21 CC(=O)c1ccc(O)c(O)c1 M17870 [1,0,0,0,0,0|1,0,0]=2 4 B11R1.21 CC(C)C1=CC(O)=C(O)C=C1 M23971 [1,0,0,0,0,0|2,0,1]=4 5 B11R1.21 CN1C=C(C(N)=O)C=CC1=O M21413 [1,0,0,0,0,0|2,0,1]=4 6 B11R1.21 Cc1cc(C(=O)O)ccc1O M20003 [1,0,0,0,0,0|0,0,0]=1 7 B11R1.21 Cc1ccc(C(=O)O)cc1C M27053 [1,0,0,0,0,0|1,0,0]=2 8 B11R1.21 Cn1cc(C(=O)O)ccc1=O M20579 [1,0,0,0,0,0|1,0,1]=3 9 B11R1.21 Nc1cc(C(=O)O)ccc1O M19570 [1,0,0,0,0,0|1,0,0]=2 10 B11R1.21 O=C(O)C1=CC(O)=C(O)C=C1 M16912 [1,0,0,0,0,0|0,0,0]=1 11 B11R1.21 O=C(O)c1ccc(Br)c(O)c1 M20822 [1,0,0,0,0,0|1,0,0]=2 12 B11R1.21 O=[N+]([O-])c1ccc(O)c(Cl)c1 M28691 [1,0,0,0,0,0|2,0,1]=4 13 B11R1.266 COc1cccc(C(=O)O)c1 M20595 [1,0,0,0,0,0|0,0,0]=1 14 B11R1.266 COc1cccc(C(N)=O)c1 M20861 [1,0,0,0,0,0|1,0,0]=2 15 B11R1.280 C=Cc1ccc(O)c(OC)c1 M21316 [1,0,0,0,0,0|1,0,0]=2 16 B11R1.280 COC1=C(O)C=CC(CN)=C1 M15732 [1,0,0,0,0,0|1,0,1]=3 17 B11R1.280 COC1=C(O)C=CC(CO)=C1 M14667 [1,0,0,0,0,0|0,0,1]=2 18 B11R1.280 COC1=CC(C=O)=CC=C1O M10798 [1,0,0,0,0,0|0,0,0]=1 19 B13R1.13 CC(=O)C1=CC(C(=O)O)=C(O)C=C1 M11251 [0,1,0,0,0,0|3,0,0]=4 20 B13R1.13 O=C(O)C1=CC(C(=O)O)=C(O)C=C1 M15412 [0,1,0,0,0,0|2,0,0]=3 21 B13R1.13 O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 M28690 [0,1,0,0,0,0|3,0,0]=4 22 B13R1.49 COC(=O)C1=CC=C(O)C(OC)=C1 M14356 [0,1,0,0,0,0|0,0,0]=1 23 B13R1.49 COc1cc(C(O)CN)ccc1O M19734 [0,1,0,0,0,0|1,0,1]=3 24 B13R1.50 COC1=C(O)C=CC(S(=O)(=O)[O-])=C1 M11295 [0,1,0,0,0,0|1,0,1]=3 25 B13R1.50 COC1=C(O)C=CC(S(=O)(=O)[O-])=C1 M15952 [0,1,0,0,0,0|1,0,1]=3 26 B13R1.298 COc1cc(C(=O)O)cc(O)c1O M29069 [0,1,0,0,0,0|0,0,0]=1 27 B13R1.3091 COc1ccc(C(=O)O)cc1OC M17718 [0,1,0,0,0,0|0,0,0]=1 28 B13R1.3091 COc1ccc(C(N)=O)cc1OC M28208 [0,1,0,0,0,0|1,0,0]=2 29 B13R2.430 O=C(O)C1=CC2=C(C=C1)N=CO2 M23665 [0,0,0,1,0,0|1,0,1]=3 30 B13R2.430 O=C(O)c1ccc2c(c1)OCO2 M29388 [0,0,0,1,0,0|0,0,0]=1 31 B13R1.52 COC1=C(O)C=CC(CC(=O)O)=C1 M18398 [0,0,0,0,0,1|0,0,0]=1 32 B10R1.13 CC(=O)C1=CC=C(C)C=C1 M23388 [2,0,0,0,0,0|2,0,0]=4 33 B10R1.13 CC(=O)C1=CC=C(O)C=C1 M19367 [2,0,0,0,0,0|1,0,0]=3 34 B10R1.13 Cc1ccc(C(=O)O)cc1 M22657 [2,0,0,0,0,0|1,0,0]=3 35 B10R1.13 NC1=CC=C(C(=O)O)C=C1 M12088 [2,0,0,0,0,0|1,0,0]=3 36 B10R1.13 Nc1ccc(C(=O)O)cn1 M21251 [2,0,0,0,0,0|2,0,0]=4 37 B10R1.13 O=C(O)C1=CC=C(O)C=C1 M19308 [2,0,0,0,0,0|0,0,0]=2 38 B10R1.13 O=C(O)c1ccc(O)nc1 M19612 [2,0,0,0,0,0|1,0,0]=3 39 B10R1.13 O=C1C=CC(C(=O)O)=CO1 M21279 [2,0,0,0,0,0|1,0,1]=4 40 B10R1.13 O=[N+]([O-])c1ccc(O)cc1 M20047 [2,0,0,0,0,0|1,0,1]=4 41 B10R1.113 C[n+]1cccc(C(=O)O)c1 M18902 [2,0,0,0,0,0|1,0,0]=3 42 B10R1.113 C[n+]1cccc(C(=O)[O-])c1 M18756 [2,0,0,0,0,0|1,0,1]=4 43 B10R1.113 C[n+]1cccc(C(N)=O)c1 M19773 [2,0,0,0,0,0|2,0,0]=4 44 B10R1.113 Cc1cccc(C(=O)Cl)c1 M21101 [2,0,0,0,0,0|1,0,0]=3 45 B10R1.113 NC(=O)C1=CC(N)=CC=C1 M14208 [2,0,0,0,0,0|2,0,0]=4 46 B10R1.113 O=C(O)C1=CC(Br)=CC=C1 M29526 [2,0,0,0,0,0|1,0,0]=3 47 B10R1.113 O=C(O)C1=C[N+]([O-])=CC=C1 M13693 [2,0,0,0,0,0|1,0,1]=4 48 B10R1.113 O=C(O)c1cccc(O)c1 M19679 [2,0,0,0,0,0|0,0,0]=2 49 B10R1.176 NCc1ccc(O)c(O)c1 M26024 [2,0,0,0,0,0|1,0,1]=4 50 B10R1.176 O=Cc1ccc(O)c(O)c1 M17995 [2,0,0,0,0,0|0,0,0]=2 51 B10R1.30 COC1=CC(C)=CC=C1O M24986 [2,0,0,0,0,0|0,0,1]=3 52 B10R1.30 O=Cc1cc(O)ccc1O M29262 [2,0,0,0,0,0|2,0,0]=4 53 B12R1.48 COC1=C(O)C=C(C(C)=O)C=C1 M24608 [1,1,0,0,0,0|1,0,0]=3 54 B12R1.48 COc1ccc(C(=O)O)cc1O M20478 [1,1,0,0,0,0|0,0,0]=2 55 B12R1.367 COC(=O)C1=CC(O)=C(O)C=C1 M13431 [1,1,0,0,0,0|0,0,0]=2 56 B12R1.367 NCC(O)C1=CC(O)=C(O)C=C1 M15678 [1,1,0,0,0,0|1,0,1]=4 57 B12R1.367 NCC(O)C1=CC=C(O)C(O)=C1 M24540 [1,1,0,0,0,0|1,0,1]=4 58 B12R1.367 NCC(O)c1ccc(O)c(O)c1 M22527 [1,1,0,0,0,0|1,0,1]=4 59 B12R1.367 NC[C@H](O)C1=CC(O)=C(O)C=C1 M10329 [1,1,0,0,0,0|1,0,1]=4 60 B12R1.367 NC[C@H](O)c1ccc(O)c(O)c1 M18698 [1,1,0,0,0,0|1,0,1]=4 61 B12R1.367 O=C(NO)C1=CC=C(O)C(O)=C1 M15680 [1,1,0,0,0,0|0,0,0]=2 62 B12R1.893 O=C(O)c1ccc(O)c(O)c1O M21361 [1,1,0,0,0,0|0,0,0]=2 63 B12R1.1005 O=C(O)C1=CC(O)=C(O)C(O)=C1 M12085 [1,1,0,0,0,0|0,0,0]=2 64 B12R1.1005 O=C(O)c1cc(I)c(I)c(I)c1 M22258 [1,1,0,0,0,0|2,0,0]=4 65 B12R1.453 COC1=CC(C(C)=O)=C(O)C=C1 M19333 [1,1,0,0,0,0|1,0,0]=3 66 B12R1.453 COc1ccc(O)c(C(=O)O)c1 M20566 [1,1,0,0,0,0|0,0,0]=2 67 B12R1.78 COC1=C(OC)C=C(CO)C=C1 M16658 [1,1,0,0,0,0|0,0,1]=3 68 B12R1.78 COc1ccc(C=O)cc1OC M20321 [1,1,0,0,0,0|0,0,0]=2 69 B12R1.270 CCOC1=C(O)C=CC(C=O)=C1 M10795 [1,1,0,0,0,0|0,0,0]=2 70 B12R1.286 C=CCC1=CC=C(O)C(OC)=C1 M16881 [1,1,0,0,0,0|1,0,0]=3 71 B12R1.286 COC1=CC(CCO)=CC=C1O M24097 [1,1,0,0,0,0|0,0,1]=3 72 B12R1.286 COc1cc(CCN)ccc1O M19566 [1,1,0,0,0,0|1,0,1]=4 73 B12R1.286 COc1cc(CCN)ccc1O M21424 [1,1,0,0,0,0|1,0,1]=4 74 B12R1.286 C\C=C\C1=CC(OC)=C(O)C=C1 M19297 [1,1,0,0,0,0|1,0,0]=3 75 B14R1.41 COC1=C(O)C=CC(C(O)C(=O)O)=C1 M14995 [0,1,0,0,0,1|0,0,0]=2 76 B14R1.705 O=C(O)CC1=CC([N+](=O)[O-])=C(O)C=C1 M10226 [0,1,0,0,0,1|2,0,0]=4 77 B14R1.3651 COC1=C(OC)C=C(CC(=O)O)C=C1 M16674 [0,1,0,0,0,1|0,0,0]=2 78 B14R1.358 COC(=O)c1cc(O)c(O)c(OC)c1 M26294 [0,2,0,0,0,0|0,0,0]=2 79 B14R1.626 CCOC(=O)C1=CC(OC)=C(O)C=C1 M15333 [0,2,0,0,0,0|0,0,0]=2 80 B14R1.362 COC1=CC(C(=O)O)=CC(OC)=C1O M14882 [0,2,0,0,0,0|0,0,0]=2 81 B14R1.362 COc1cc(C(C)=O)cc(OC)c1O M20335 [0,2,0,0,0,0|1,0,0]=3 82 B14R1.2023 COc1ccc(C(=O)O)c(O)c1OC M21294 [0,2,0,0,0,0|0,0,0]=2 83 B12R1.125 O=C(O)\C=C\c1ccccc1O M21301 [0,0,1,1,0,0|1,0,1]=4 84 B14R2.1008 O=C(O)CC1=CC2=C(C=C1)OCC2 M15685 [0,0,0,1,0,1|1,0,0]=3 85 B12R1.438 COc1cccc(CC(=O)O)c1 M22652 [1,0,0,0,0,1|0,0,0]=2 86 B14R1.42 COC1=C(O)C=CC(CCC(=O)O)=C1 M10473 [0,0,0,0,0,2|0,0,0]=2 87 B14R1.42 COC1=C(O)C=CC(\C=C\C(=O)[O-])=C1 M18293 [0,0,0,0,0,2|0,0,1]=3 88 B14R1.42 COC1=CC(\C=C\C(=O)O)=CC=C1O M10474 [0,0,0,0,0,2|0,0,0]=2 89 B14R1.42 COc1cc(CCC(C)=O)ccc1O M17890 [0,0,0,0,0,2|1,0,0]=3 90 B14R1.42 COc1cc(\C=C\C(=O)O)ccc1O M20346 [0,0,0,0,0,2|0,0,0]=2 91 B14R1.42 COc1cc(\C=C\C(N)=O)ccc1O M29143 [0,0,0,0,0,2|1,0,0]=3