0 B14R1.42 COC1=C(F)C=CC(\C=C\C(=O)O)=C1 HR140794 [0,0,0,0,0,0|1,0,0]=1 1 B14R1.42 COC1=C(O)C=CC(CCC(=O)O)=C1 HR114574 [0,0,0,0,0,0|0,0,2]=2 2 B14R1.42 COC1=C(O)C=CC(CCC(C)=O)=C1 HR131096 [0,0,0,0,0,0|1,0,2]=3 3 B14R1.42 COC1=C(O)C=CC(\C=C\C(=O)O)=C1 HR124275 [0,0,0,0,0,0|0,0,0]=0 4 B14R1.42 COC1=C(O)C=CC(\C=C\C(=O)O)=C1 HR138641 [0,0,0,0,0,0|0,0,0]=0 5 B14R1.42 COC1=C(O)C=CC(\C=C\C(=O)O)=C1 HR141282 [0,0,0,0,0,0|0,0,0]=0 6 B14R1.42 COc1cc(\C=C\C(=O)[O-])ccc1O HR131061 [0,0,0,0,0,0|0,0,1]=1 7 B13R1.511 CC(=O)CCC1=CC(O)=C(O)C=C1 HR111431 [1,0,0,0,0,0|1,0,2]=4 8 B13R1.511 O=C(O)CCC1=CC(O)=C(O)C=C1 HR144020 [1,0,0,0,0,0|0,0,2]=3 9 B13R1.511 O=C(O)\C=C\C1=CC(Br)=C(F)C=C1 HR112556 [1,0,0,0,0,0|2,0,0]=3 10 B13R1.511 O=C(O)\C=C\C1=CC(Cl)=C(Cl)C=C1 HR125332 [1,0,0,0,0,0|2,0,0]=3 11 B13R1.511 O=C(O)\C=C\C1=CC(Cl)=C(F)C=C1 HR4071 [1,0,0,0,0,0|2,0,0]=3 12 B13R1.511 O=C(O)\C=C\C1=CC(F)=C(Cl)C=C1 HR139968 [1,0,0,0,0,0|2,0,0]=3 13 B13R1.511 O=C(O)\C=C\C1=CC(F)=C(F)C=C1 HR129819 [1,0,0,0,0,0|2,0,0]=3 14 B13R1.511 O=C(O)\C=C\C1=CC(O)=C(O)C=C1 HR100842 [1,0,0,0,0,0|0,0,0]=1 15 B13R1.511 O=C(O)\C=C\C1=CC(O)=C(O)C=C1 HR136582 [1,0,0,0,0,0|0,0,0]=1 16 B13R1.575 COc1cc(CCCO)ccc1O HR107916 [1,0,0,0,0,0|0,0,3]=4 17 B13R1.643 COC1=CC=CC(CCC(=O)O)=C1 HR123360 [1,0,0,0,0,0|0,0,2]=3 18 B13R1.643 COC1=CC=CC(\C=C\C(=O)O)=C1 HR123445 [1,0,0,0,0,0|0,0,0]=1 19 B13R1.643 N#CC1=CC=CC(\C=C\C(=O)O)=C1 HR122167 [1,0,0,0,0,0|2,0,0]=3 20 B15R1.873 O=C(O)\C=C\C1=CC([N+](=O)[O-])=C(Cl)C=C1 HR114715 [0,1,0,0,0,0|3,0,0]=4 21 B15R1.4039 COC(=O)\C=C\C1=CC(OC)=C(O)C=C1 HR132494 [0,1,0,0,0,0|0,0,0]=1 22 B15R1.12854 COC1=C(OC)C=C(CCC(=O)O)C=C1 HR125745 [0,1,0,0,0,0|0,0,2]=3 23 B15R1.12854 COC1=C(OC)C=C(SCC(=O)O)C=C1 HR113674 [0,1,0,0,0,0|1,0,1]=3 24 B15R1.12854 COC1=C(OC)C=C(\C=C\C(=O)O)C=C1 HR130996 [0,1,0,0,0,0|0,0,0]=1 25 B15R2.1754 COc1cc2ccc(=O)oc2cc1O HR135140 [0,0,0,1,0,0|0,0,0]=1 26 B15R2.7688 CC(=O)\C=C\C1=CC2=C(C=C1)OCO2 HR131539 [0,0,0,1,0,0|1,0,0]=2 27 B15R2.7688 O=C(O)CCC1=CC2=C(C=C1)OCC2 HR138880 [0,0,0,1,0,0|1,0,2]=4 28 B15R2.7688 O=C(O)\C=C\c1ccc2c(c1)OCO2 HR123049 [0,0,0,1,0,0|0,0,0]=1 29 B15R2.7688 O=[N+]([O-])\C=C\C1=CC2=C(C=C1)OCO2 HR116658 [0,0,0,1,0,0|1,0,1]=3 30 B13R1.52 COC1=C(F)C=CC(CC(=O)O)=C1 HR139484 [0,0,0,0,1,0|1,0,1]=3 31 B13R1.52 COC1=C(F)C=CC(CC(=O)O)=C1 HR147027 [0,0,0,0,1,0|1,0,1]=3 32 B13R1.52 COC1=C(O)C=CC(CC(=O)O)=C1 HR132400 [0,0,0,0,1,0|0,0,1]=2 33 B13R1.52 COC1=C(O)C=CC(CC(C)=O)=C1 HR138994 [0,0,0,0,1,0|1,0,1]=3 34 B12R1.21 CC(=O)\C=C\c1ccc(O)cc1 HR139756 [2,0,0,0,0,0|1,0,0]=3 35 B12R1.21 CC1=CC=C(\C=C\C(=O)O)C=C1 HR126772 [2,0,0,0,0,0|1,0,0]=3 36 B12R1.21 NC(=O)\C=C\C1=CC=C(Cl)C=C1 HR144620 [2,0,0,0,0,0|2,0,0]=4 37 B12R1.21 O=C(Cl)\C=C\C1=CC=C(F)C=C1 HR135942 [2,0,0,0,0,0|2,0,0]=4 38 B12R1.21 O=C(O)CCC1=CC=C(O)C=C1 HR131268 [2,0,0,0,0,0|0,0,2]=4 39 B12R1.21 O=C(O)CNC1=CC=C(O)C=C1 HR130208 [2,0,0,0,0,0|1,0,1]=4 40 B12R1.21 O=C(O)\C=C\C1=CC=C(Br)C=C1 HR125682 [2,0,0,0,0,0|1,0,0]=3 41 B12R1.21 O=C(O)\C=C\C1=CC=C(Cl)C=C1 HR130720 [2,0,0,0,0,0|1,0,0]=3 42 B12R1.21 O=C(O)\C=C\C1=CC=C(F)C=C1 HR124672 [2,0,0,0,0,0|1,0,0]=3 43 B12R1.21 O=C(O)\C=C\C1=CC=C(I)C=C1 HR120516 [2,0,0,0,0,0|1,0,0]=3 44 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 HR101928 [2,0,0,0,0,0|0,0,0]=2 45 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 HR136333 [2,0,0,0,0,0|0,0,0]=2 46 B12R1.21 O=[N+]([O-])\C=C\C1=CC=C(O)C=C1 HR137329 [2,0,0,0,0,0|1,0,1]=4 47 B12R1.226 CC1=CC=CC(CCC(=O)O)=C1 HR102413 [2,0,0,0,0,0|0,0,2]=4 48 B12R1.226 CC1=CC=CC(\C=C\C(=O)O)=C1 HR143612 [2,0,0,0,0,0|0,0,0]=2 49 B12R1.226 O=C(O)CCC1=CC(O)=CC=C1 HR123625 [2,0,0,0,0,0|0,0,2]=4 50 B12R1.226 O=C(O)\C=C\C1=CC(Br)=CC=C1 HR138104 [2,0,0,0,0,0|1,0,0]=3 51 B12R1.226 O=C(O)\C=C\C1=CC(Cl)=CC=C1 HR104670 [2,0,0,0,0,0|1,0,0]=3 52 B12R1.226 O=C(O)\C=C\C1=CC(Cl)=CC=C1 HR135628 [2,0,0,0,0,0|1,0,0]=3 53 B12R1.226 O=C(O)\C=C\C1=CC(F)=CC=C1 HR131512 [2,0,0,0,0,0|1,0,0]=3 54 B12R1.226 O=C(O)\C=C\C1=CC(O)=CC=C1 HR124019 [2,0,0,0,0,0|0,0,0]=2 55 B12R1.286 C=CCc1ccc(O)c(OC)c1 HR136842 [2,0,0,0,0,0|0,0,1]=3 56 B12R1.286 C\C=C\C1=CC=C(O)C(OC)=C1 HR134214 [2,0,0,0,0,0|0,0,1]=3 57 B12R1.286 C\C=C\c1ccc(O)c(OC)c1 HR125245 [2,0,0,0,0,0|0,0,1]=3 58 B14R1.686 NC(CC1=CC=C(O)C(O)=C1)C(=O)O HR127040 [1,1,0,0,0,0|0,0,2]=4 59 B14R1.686 O=C(O)C(O)CC1=CC(O)=C(O)C=C1 HR122792 [1,1,0,0,0,0|0,0,2]=4 60 B14R1.3653 COC1=C(O)C=C(\C=C\C(=O)O)C=C1 HR100634 [1,1,0,0,0,0|0,0,0]=2 61 B14R1.3653 COC1=C(O)C=C(\C=C\C(=O)O)C=C1 HR130962 [1,1,0,0,0,0|0,0,0]=2 62 B14R1.6036 O=C(O)\C=C\C1=C(F)C=C(F)C(F)=C1 HR113526 [1,1,0,0,0,0|2,0,0]=4 63 B14R1.6059 O=C(O)\C=C\C1=C(F)C(F)=C(F)C=C1 HR106870 [1,1,0,0,0,0|2,0,0]=4 64 B14R1.15552 O=C(O)\C=C\C1=CC(F)=C(F)C(F)=C1 HR133597 [1,1,0,0,0,0|2,0,0]=4 65 B14R1.793 COC1=C(OC)C=C(\C=C\C#N)C=C1 HR138363 [1,1,0,0,0,0|1,0,1]=4 66 B14R1.74 COC1=CC=CC(C(N)CC(=O)O)=C1 HR119974 [1,1,0,0,0,0|0,0,2]=4 67 B14R1.75 COC1=CC(\C=C(\C)[N+](=O)[O-])=CC=C1 HR139344 [1,1,0,0,0,0|1,0,1]=4 68 B14R1.75 COC1=CC=CC(CC(N)C(=O)O)=C1 HR146748 [1,1,0,0,0,0|0,0,2]=4 69 B14R1.2335 COC1=CC(CCC(=O)O)=C(Br)C=C1 HR113931 [1,1,0,0,0,0|0,0,2]=4 70 B14R1.6355 O=C(O)\C=C\C1=CC([N+](=O)[O-])=CC=C1 HR131774 [1,1,0,0,0,0|2,0,0]=4 71 B14R1.3651 COC1=C(OC)C=C(CC(=O)Cl)C=C1 IVSA07711 [0,1,0,0,1,0|1,0,1]=4 72 B14R1.3651 COC1=C(OC)C=C(CC(=O)O)C=C1 HR124262 [0,1,0,0,1,0|0,0,1]=3 73 B14R1.3651 COC1=C(OC)C=C(CC(C)=O)C=C1 HR132053 [0,1,0,0,1,0|1,0,1]=4 74 B14R1.3651 COC1=C(OC)C=C(NC(C)=O)C=C1 HR121286 [0,1,0,0,1,0|2,0,0]=4 75 B16R1.423 COC1=CC(CCC(=O)O)=CC(OC)=C1O HR104707 [0,2,0,0,0,0|0,0,2]=4 76 B16R1.423 COC1=CC(\C=C\C(=O)O)=CC(OC)=C1O HR136973 [0,2,0,0,0,0|0,0,0]=2 77 B16R1.20040 COC1=CC(Br)=C(CCC(=O)O)C=C1OC HR112042 [0,2,0,0,0,0|0,0,2]=4 78 B16R1.20040 COC1=CC(Br)=C(\C=C\C(=O)[O-])C=C1OC HR144288 [0,2,0,0,0,0|0,0,1]=3 79 B16R1.4274 COC1=C(OC)C=C(CC(N)C(=O)O)C=C1 HR128654 [0,2,0,0,0,0|0,0,2]=4 80 B16R1.4274 COC1=C(OC)C=C(CC(N)C(=O)O)C=C1 HR146530 [0,2,0,0,0,0|0,0,2]=4 81 B16R1.15083 CCOC(=O)\C=C\C1=CC(OC)=C(O)C=C1 HR8150 [0,2,0,0,0,0|0,0,0]=2 82 B16R1.20127 COC1=C(OC)C(Cl)=C(\C=C\C(=O)O)C=C1 HR143996 [0,2,0,0,0,0|0,0,0]=2 83 B16R1.9381 CCOC1=C(OC)C=C(CCC(=O)O)C=C1 HR111411 [0,2,0,0,0,0|0,0,2]=4 84 B16R1.9381 CCOC1=C(OC)C=C(\C=C\C(=O)O)C=C1 HR112673 [0,2,0,0,0,0|0,0,0]=2 85 B14R2.4513 CC1=C2NC(=O)C=CC2=CC=C1Cl HR155120 [1,0,0,1,0,0|2,0,0]=4 86 B14R2.4513 O=C1C=CC2=CC=C(O)C(O)=C2O1 HR126316 [1,0,0,1,0,0|0,0,0]=2 87 B14R2.203 COC1=C(Br)C=CC2=CC=CC=C21 HR119362 [1,0,0,1,0,0|2,0,0]=4 88 B14R2.2332 CCC1=CC=C2C=C(O)C=CC2=C1 HR142439 [1,0,0,1,0,0|2,0,0]=4 89 B14R2.2332 COC1=CC=C2C=C(Br)C=CC2=C1 HR132022 [1,0,0,1,0,0|2,0,0]=4 90 B14R2.2332 COC1=CC=C2C=C(O)C=CC2=C1 HR118532 [1,0,0,1,0,0|1,0,0]=3 91 B14R2.2332 COC1=CC=C2N=C(C)C=CC2=C1 HR121700 [1,0,0,1,0,0|2,0,0]=4 92 B14R2.2332 COC1=CC=C2N=C(Cl)C=CC2=C1 HR146847 [1,0,0,1,0,0|2,0,0]=4 93 B14R2.2332 COC1=CC=C2NC(=O)C=CC2=C1 HR102153 [1,0,0,1,0,0|1,0,0]=3 94 B14R2.11684 COC1=C2N=C(Br)C=CC2=CC=C1 HR33612 [1,0,0,1,0,0|2,0,0]=4 95 B14R2.11684 COC1=C2N=C(C)C=CC2=CC=C1 HR154941 [1,0,0,1,0,0|2,0,0]=4 96 B14R2.11684 COC1=C2NC(=O)C=CC2=CC=C1 HR116058 [1,0,0,1,0,0|1,0,0]=3 97 B14R2.1008 O=C(O)CC1=CC2=C(C=C1)OCC2 HR132714 [0,0,0,1,1,0|1,0,1]=4 98 B14R2.1008 O=C(O)Cc1ccc2c(c1)OCO2 ATXF02508 [0,0,0,1,1,0|0,0,1]=3 99 B16R2.36472 COC1=C(O)C(O)=C2OC(=O)C=CC2=C1 HR102066 [0,1,0,1,0,0|0,0,0]=2 100 B16R2.23520 O=C1C=CC2=CC(C(=O)O)=C(O)C=C2O1 HR117122 [0,1,0,1,0,0|2,0,0]=4 101 B16R2.11587 CC(=O)CC(=O)C1=CC2=C(C=C1)OCO2 HR115023 [0,1,0,1,0,0|1,0,1]=4 102 B16R2.1461 COC1=C(OC)C=C2NC(=O)C=NC2=C1 HR104384 [0,1,0,1,0,0|2,0,0]=4 103 B16R2.1461 COC1=C(OC)C=C2OC(=O)C=CC2=C1 HR117692 [0,1,0,1,0,0|0,0,0]=2 104 B16R2.36419 COC1=C(OC)C=C2C(=C1)CC2C(=O)O IVSA07707 [0,1,0,1,0,0|0,0,2]=4 105 B16R3.10840 O=c1ccc2cc3ccoc3cc2o1 HR127463 [0,0,0,2,0,0|1,0,1]=4 106 B16R3.11020 O=c1ccc2ccc3occc3c2o1 HR127735 [0,0,0,2,0,0|1,0,1]=4 107 B12R1.19 CC(=O)Cc1ccc(O)c(O)c1 HR111398 [1,0,0,0,1,0|1,0,1]=4 108 B12R1.19 CC1=C(O)C=CC(CC(=O)O)=C1 HR116124 [1,0,0,0,1,0|0,0,1]=3 109 B12R1.19 O=C(O)CC1=CC(Br)=C(O)C=C1 HR129360 [1,0,0,0,1,0|1,0,1]=4 110 B12R1.19 O=C(O)CC1=CC(Cl)=C(O)C=C1 HR101985 [1,0,0,0,1,0|1,0,1]=4 111 B12R1.19 O=C(O)CC1=CC(F)=C(O)C=C1 HR143146 [1,0,0,0,1,0|1,0,1]=4 112 B12R1.19 O=C(O)CC1=CC(O)=C(O)C=C1 HR117976 [1,0,0,0,1,0|0,0,1]=3 113 B12R1.438 COC1=CC=CC(CC(=O)O)=C1 HR123940 [1,0,0,0,1,0|0,0,1]=3 114 B12R1.56 CCC1=C(Cl)C=CC(C(=O)O)=C1 HR154414 [0,0,0,0,2,0|2,0,0]=4 115 B12R1.56 COC1=C(Br)C=CC(C(=O)O)=C1 HR114817 [0,0,0,0,2,0|1,0,0]=3 116 B12R1.56 COC1=C(Br)N=CC(C(=O)O)=C1 HR153068 [0,0,0,0,2,0|2,0,0]=4 117 B12R1.56 COC1=C(C)C=CC(C(=O)O)=C1 HR123051 [0,0,0,0,2,0|1,0,0]=3 118 B12R1.56 COC1=C(Cl)C=CC(C(=O)O)=C1 HR125689 [0,0,0,0,2,0|1,0,0]=3 119 B12R1.56 COC1=C(F)C=CC(C(=O)O)=C1 HR105571 [0,0,0,0,2,0|1,0,0]=3 120 B12R1.56 COC1=C(N)C=CC(C(=O)O)=C1 IDJL00708 [0,0,0,0,2,0|1,0,0]=3 121 B12R1.56 COC1=C(O)C=CC(B(O)O)=C1 HR32549 [0,0,0,0,2,0|1,0,1]=4 122 B12R1.56 COC1=C(O)C=CC(C(=O)Cl)=C1 HR146292 [0,0,0,0,2,0|1,0,0]=3 123 B12R1.56 COC1=C(O)C=CC(C(=O)O)=C1 HR129205 [0,0,0,0,2,0|0,0,0]=2 124 B12R1.56 COC1=C(O)C=CC(C(C)=O)=C1 HR135201 [0,0,0,0,2,0|1,0,0]=3 125 B12R1.56 COC1=C(O)C=CC([N+](=O)[O-])=C1 HR32030 [0,0,0,0,2,0|1,0,1]=4 126 B12R1.56 COC1=CC(C(=O)O)=CN=C1Cl HR153162 [0,0,0,0,2,0|2,0,0]=4 127 B12R1.56 COC1=CC(C(=O)O)=CN=C1F HR152645 [0,0,0,0,2,0|2,0,0]=4 128 B12R1.56 COC1=CC([N+](=O)[O-])=CC=C1O HR134455 [0,0,0,0,2,0|1,0,1]=4 129 B12R1.56 COc1cc(C(C)=O)ccc1F HR112970 [0,0,0,0,2,0|2,0,0]=4 130 B12R1.56 CSC1=C(Br)C=CC(C(=O)O)=C1 HR155235 [0,0,0,0,2,0|1,1,0]=4 131 B12R1.56 CSC1=C(F)C=CC(C(=O)O)=C1 HR154007 [0,0,0,0,2,0|1,1,0]=4 132 B12R1.56 N#CC1=C(O)C=CC(C(=O)O)=C1 HR30239 [0,0,0,0,2,0|2,0,0]=4