0 B12R1.252 CC(=O)CSCc1ccccc1 L03814 [0,0,0,0,0,0|2,0,0]=2 1 B12R1.252 CC(=O)OCCc1ccccc1 B21238 [0,0,0,0,0,0|2,0,0]=2 2 B12R1.252 CC(CNCc1ccccc1)O H50329 [0,0,0,0,0,0|2,0,1]=3 3 B12R1.252 C[C@@H](COCc1ccccc1)O H60523 [0,0,0,0,0,0|2,0,1]=3 4 B12R1.252 c1ccc(cc1)CCCC(=O)Cl H50388 [0,0,0,0,0,0|1,0,0]=1 5 B12R1.252 c1ccc(cc1)CCCC(=O)O A18115 [0,0,0,0,0,0|0,0,0]=0 6 B12R1.252 c1ccc(cc1)CCNC(=S)N L10520 [0,0,0,0,0,0|2,1,0]=3 7 B12R1.252 c1ccc(cc1)CNCC(=O)O L15200 [0,0,0,0,0,0|1,0,0]=1 8 B12R1.252 c1ccc(cc1)CNCC(=O)O L15368 [0,0,0,0,0,0|1,0,0]=1 9 B12R1.252 c1ccc(cc1)COCC(=O)Cl L14337 [0,0,0,0,0,0|2,0,0]=2 10 B12R1.252 c1ccc(cc1)COCC(=O)O H54581 [0,0,0,0,0,0|1,0,0]=1 11 B12R1.252 c1ccc(cc1)CSCC(=O)O A18698 [0,0,0,0,0,0|1,0,0]=1 12 B12R1.252 c1ccc(cc1)OCCC(=O)O A17842 [0,0,0,0,0,0|1,0,0]=1 13 B12R1.252 c1ccnc(c1)CCNC(=S)N L10843 [0,0,0,0,0,0|3,1,0]=4 14 B11R1.28 C#CCCCc1ccccc1 L11608 [1,0,0,0,0,0|1,0,1]=3 15 B11R1.28 C#CCOCc1ccccc1 H53481 [1,0,0,0,0,0|2,0,1]=4 16 B11R1.28 C1C=CCC(=C1)CCCCO H36058 [1,0,0,0,0,0|0,0,3]=4 17 B11R1.28 CCCCCc1ccccc1 A15734 [1,0,0,0,0,0|1,0,1]=3 18 B11R1.28 CCCCCc1ccccn1 B22125 [1,0,0,0,0,0|2,0,1]=4 19 B11R1.28 CCCCNc1ccccc1 B24180 [1,0,0,0,0,0|2,0,1]=4 20 B11R1.28 CCCCOc1ccccc1 L04703 [1,0,0,0,0,0|2,0,1]=4 21 B11R1.28 CNCCOc1ccccc1 H50258 [1,0,0,0,0,0|3,0,0]=4 22 B11R1.28 COCCSc1ccccc1 L10464 [1,0,0,0,0,0|3,0,0]=4 23 B11R1.28 c1ccc(cc1)CCCC#N L01638 [1,0,0,0,0,0|1,0,1]=3 24 B11R1.28 c1ccc(cc1)CCCCBr B25237 [1,0,0,0,0,0|1,0,1]=3 25 B11R1.28 c1ccc(cc1)CCCCCl A11753 [1,0,0,0,0,0|1,0,1]=3 26 B11R1.28 c1ccc(cc1)CCCCN L02982 [1,0,0,0,0,0|1,0,1]=3 27 B11R1.28 c1ccc(cc1)CCCCO A13433 [1,0,0,0,0,0|0,0,1]=2 28 B11R1.28 c1ccc(cc1)CCN=C=S A15123 [1,0,0,0,0,0|1,1,1]=4 29 B11R1.28 c1ccc(cc1)CNCC#N L18566 [1,0,0,0,0,0|2,0,1]=4 30 B11R1.28 c1ccc(cc1)CNCCN A13262 [1,0,0,0,0,0|2,0,1]=4 31 B11R1.28 c1ccc(cc1)CNCCO A16866 [1,0,0,0,0,0|1,0,1]=3 32 B11R1.28 c1ccc(cc1)COCCBr H56872 [1,0,0,0,0,0|2,0,1]=4 33 B11R1.28 c1ccc(cc1)COCCI H35095 [1,0,0,0,0,0|2,0,1]=4 34 B11R1.28 c1ccc(cc1)CSCCO L12274 [1,0,0,0,0,0|1,0,1]=3 35 B11R1.28 c1ccc(cc1)OCCCBr L12494 [1,0,0,0,0,0|2,0,1]=4 36 B11R1.28 c1ccc(cc1)OCCCN H52398 [1,0,0,0,0,0|2,0,1]=4 37 B11R1.28 c1ccc(cc1)SCCCCl B21345 [1,0,0,0,0,0|2,0,1]=4 38 B13R1.45 CC(=O)CCC(=O)c1ccccc1 L13151 [0,1,0,0,0,0|1,0,1]=3 39 B13R1.45 CC(=O)OCC(=O)c1ccccc1 L15652 [0,1,0,0,0,0|2,0,1]=4 40 B13R1.45 c1ccc(cc1)C(=O)CCC(=O)O A16636 [0,1,0,0,0,0|0,0,1]=2 41 B13R1.45 c1ccc(cc1)C(=O)NCC(=O)O A12690 [0,1,0,0,0,0|1,0,1]=3 42 B13R1.45 c1ccc(cc1)C(=O)NCC(=O)[O-] A11723 [0,1,0,0,0,0|1,0,2]=4 43 B13R1.45 c1ccc(cc1)C(=O)\C=C\C(=O)O A11147 [0,1,0,0,0,0|0,0,3]=4 44 B13R1.348 CC(=O)CC(=O)Nc1ccccc1 A17534 [0,1,0,0,0,0|2,0,1]=4 45 B13R1.348 CC(=O)CC(=O)Oc1ccccc1 L19599 [0,1,0,0,0,0|2,0,1]=4 46 B13R1.351 C[C@H](C(=O)O)OCc1ccccc1 L17205 [0,1,0,0,0,0|1,0,0]=2 47 B13R1.351 c1ccc(cc1)CC[C@@H](C(=O)O)N H27295 [0,1,0,0,0,0|0,0,0]=1 48 B13R1.351 c1ccc(cc1)CC[C@H](C(=O)O)N H27629 [0,1,0,0,0,0|0,0,0]=1 49 B13R1.351 c1ccc(cc1)CC[C@H](C(=O)O)O H52804 [0,1,0,0,0,0|0,0,0]=1 50 B13R1.351 c1ccc(cc1)SC[C@@H](C(=O)O)N H55031 [0,1,0,0,0,0|1,0,0]=2 51 B13R1.513 Cc1ccc(cc1)CCCC(=O)O A14680 [0,1,0,0,0,0|0,0,0]=1 52 B13R1.513 c1cc(ccc1CCCC(=O)O)F H26035 [0,1,0,0,0,0|0,0,0]=1 53 B13R1.513 c1cc(ccc1SCCC(=O)O)Br H31609 [0,1,0,0,0,0|1,0,0]=2 54 B13R1.718 CCC(=O)OCCc1ccccc1 B21283 [0,1,0,0,0,0|2,0,0]=3 55 B13R1.718 c1ccc(cc1)COCC(CN)O H50248 [0,1,0,0,0,0|2,0,1]=4 56 B13R1.718 c1ccc(cc1)COC[C@@H](CO)N H52302 [0,1,0,0,0,0|2,0,1]=4 57 B13R1.718 c1ccc(cc1)COC[C@@H](CO)N H52307 [0,1,0,0,0,0|2,0,1]=4 58 B13R1.718 c1ccc(cc1)COC[C@H](CO)N H52297 [0,1,0,0,0,0|2,0,1]=4 59 B13R1.718 c1ccc(cc1)COC[C@H](CO)N H52304 [0,1,0,0,0,0|2,0,1]=4 60 B13R2.10 c1ccc(cc1)C2=NCC(=O)O2 L00194 [0,0,0,1,0,0|1,0,1]=3 61 B13R2.10 c1ccc(cc1)C2CCC(=O)O2 B24364 [0,0,0,1,0,0|0,0,0]=1 62 B13R2.10 c1ccc(cc1)N2CCC(=N2)N L06476 [0,0,0,1,0,0|3,0,0]=4 63 B13R2.10 c1ccc(cc1)N2CCC(=O)N2 A12089 [0,0,0,1,0,0|2,0,0]=3 64 B13R2.10 c1ccc(cc1)[C@@H]2COC(=O)N2 H27171 [0,0,0,1,0,0|2,0,0]=3 65 B13R2.10 c1ccc(cc1)[C@H]2COC(=O)N2 H27306 [0,0,0,1,0,0|2,0,0]=3 66 B13R2.31 c1ccc(cc1)CN2CC(C2)O H57498 [0,0,0,1,0,0|2,0,1]=4 67 B13R2.72 c1ccc2c(c1)CC=C2C(=O)O H34344 [0,0,0,1,0,0|0,0,2]=3 68 B13R2.72 c1ccc2c(c1)c(c[nH]2)C(=O)O A12634 [0,0,0,1,0,0|1,0,2]=4 69 B13R2.72 c1ccc2c(c1)c(cs2)C(=O)O H50105 [0,0,0,1,0,0|1,0,2]=4 70 B13R2.72 c1ccc2c(c1)c(n[nH]2)C(=O)O H64001 [0,0,0,1,0,0|2,0,1]=4 71 B13R2.163 c1ccc2c(c1)CCCC(=O)N2 H63576 [0,0,0,1,0,0|1,0,0]=2 72 B13R2.2382 c1ccc(cc1)COC[C@@H]2CO2 L14033 [0,0,0,1,0,0|2,0,1]=4 73 B13R2.2382 c1ccc(cc1)COC[C@H]2CO2 L13980 [0,0,0,1,0,0|2,0,1]=4 74 B11R1.91 B(CCc1ccccc1)(O)O H52502 [0,0,0,0,1,0|1,0,1]=3 75 B11R1.91 CC(=C)COc1ccccc1 B22369 [0,0,0,0,1,0|3,0,0]=4 76 B11R1.91 CC(=N)SCc1ccccc1 H51844 [0,0,0,0,1,0|3,0,0]=4 77 B11R1.91 CC(=O)C#Cc1ccccc1 H27826 [0,0,0,0,1,0|1,0,2]=4 78 B11R1.91 CC(=O)CCc1ccccc1 B22777 [0,0,0,0,1,0|1,0,0]=2 79 B11R1.91 CC(=O)NCc1cccnc1 B21862 [0,0,0,0,1,0|3,0,0]=4 80 B11R1.91 CC(=O)NNc1ccccc1 A14446 [0,0,0,0,1,0|3,0,0]=4 81 B11R1.91 CC(=O)OCc1ccccc1 B23472 [0,0,0,0,1,0|2,0,0]=3 82 B11R1.91 CC(=O)\C=C\c1ccccc1 A13537 [0,0,0,0,1,0|1,0,2]=4 83 B11R1.91 CC(CCc1ccccc1)N A18804 [0,0,0,0,1,0|2,0,1]=4 84 B11R1.91 CC(CCc1ccccc1)O L05970 [0,0,0,0,1,0|1,0,1]=3 85 B11R1.91 CC(COc1ccccc1)O L04596 [0,0,0,0,1,0|2,0,1]=4 86 B11R1.91 C[C@@H](CCc1ccccc1)O L18886 [0,0,0,0,1,0|1,0,1]=3 87 B11R1.91 C[C@H](CCc1ccccc1)O L18885 [0,0,0,0,1,0|1,0,1]=3 88 B11R1.91 c1cc(cnc1)CCC(=O)O H58619 [0,0,0,0,1,0|1,0,0]=2 89 B11R1.91 c1cc(cnc1)CCC(=O)O L14007 [0,0,0,0,1,0|1,0,0]=2 90 B11R1.91 c1cc(cnc1)OCC(=O)O B24780 [0,0,0,0,1,0|2,0,0]=3 91 B11R1.91 c1cc(cnc1)\C=C\C(=O)O A14747 [0,0,0,0,1,0|1,0,2]=4 92 B11R1.91 c1ccc(cc1)C#CC(=O)O A15163 [0,0,0,0,1,0|0,0,2]=3 93 B11R1.91 c1ccc(cc1)CCC(=O)Cl A10860 [0,0,0,0,1,0|1,0,0]=2 94 B11R1.91 c1ccc(cc1)CCC(=O)O A14908 [0,0,0,0,1,0|0,0,0]=1 95 B11R1.91 c1ccc(cc1)CNC(=O)N B24945 [0,0,0,0,1,0|2,0,0]=3 96 B11R1.91 c1ccc(cc1)CNC(=S)N L09400 [0,0,0,0,1,0|2,1,0]=4 97 B11R1.91 c1ccc(cc1)COC(=O)Cl A15682 [0,0,0,0,1,0|2,0,0]=3 98 B11R1.91 c1ccc(cc1)COC(=O)N A11569 [0,0,0,0,1,0|2,0,0]=3 99 B11R1.91 c1ccc(cc1)CSC(=[NH2+])N A15914 [0,0,0,0,1,0|3,0,0]=4 100 B11R1.91 c1ccc(cc1)NCC(=O)O A14182 [0,0,0,0,1,0|1,0,0]=2 101 B11R1.91 c1ccc(cc1)NNC(=O)N B22331 [0,0,0,0,1,0|3,0,0]=4 102 B11R1.91 c1ccc(cc1)OCC(=O)Cl A13761 [0,0,0,0,1,0|2,0,0]=3 103 B11R1.91 c1ccc(cc1)OCC(=O)N A14934 [0,0,0,0,1,0|2,0,0]=3 104 B11R1.91 c1ccc(cc1)OCC(=O)O A12541 [0,0,0,0,1,0|1,0,0]=2 105 B11R1.91 c1ccc(cc1)OCC(=S)N H26478 [0,0,0,0,1,0|2,1,0]=4 106 B11R1.91 c1ccc(cc1)SCC(=O)O B22280 [0,0,0,0,1,0|1,0,0]=2 107 B11R1.91 c1ccc(cc1)\C=C\C(=O)Cl A12016 [0,0,0,0,1,0|1,0,2]=4 108 B11R1.91 c1ccc(cc1)\C=C\C(=O)N A13429 [0,0,0,0,1,0|1,0,2]=4 109 B11R1.91 c1ccc(cc1)\C=C\C(=O)O A13538 [0,0,0,0,1,0|0,0,2]=3 110 B11R1.91 c1cnc(nc1)SCC(=O)O A10659 [0,0,0,0,1,0|3,0,0]=4 111 B11R1.91 c1cnccc1CCC(=O)O H58655 [0,0,0,0,1,0|1,0,0]=2 112 B11R1.91 c1cnccc1SCC(=O)O B21499 [0,0,0,0,1,0|2,0,0]=3 113 B11R1.91 c1cnccc1\C=C\C(=O)O L13458 [0,0,0,0,1,0|1,0,2]=4 114 B11R1.172 CC(=O)CSCc1ccco1 B22724 [0,0,0,0,1,0|3,0,0]=4 115 B11R1.172 c1cc(sc1)CCCC(=O)O L07563 [0,0,0,0,1,0|1,0,0]=2 116 B13R1.337 CC(=O)OCCCc1ccccc1 B20878 [0,0,0,0,0,1|1,0,0]=2 117 B13R1.337 CN(C)CCNCc1ccccc1 L03126 [0,0,0,0,0,1|3,0,0]=4 118 B13R1.337 c1ccc(cc1)OCCCC(=O)Cl L03130 [0,0,0,0,0,1|1,0,0]=2 119 B13R1.337 c1ccc(cc1)OCCCC(=O)O L01949 [0,0,0,0,0,1|0,0,0]=1 120 B13R1.337 c1ccc(cc1)\C=C\C=C\C(=O)O L01004 [0,0,0,0,0,1|0,0,3]=4 121 B10R1.17 C#CCCc1ccccc1 L12946 [2,0,0,0,0,0|0,0,2]=4 122 B10R1.17 C1C=CCC(=C1)CCCO H31465 [2,0,0,0,0,0|0,0,2]=4 123 B10R1.17 C=CCNc1ccccc1 H55821 [2,0,0,0,0,0|1,0,1]=4 124 B10R1.17 C=CCOc1ccccc1 L03359 [2,0,0,0,0,0|1,0,1]=4 125 B10R1.17 C=CCSc1ccccc1 L04771 [2,0,0,0,0,0|1,0,1]=4 126 B10R1.17 CCCC[n+]1ccccc1 19740 [2,0,0,0,0,0|1,0,1]=4 127 B10R1.17 CCCC[n+]1ccccc1 H26995 [2,0,0,0,0,0|1,0,1]=4 128 B10R1.17 CCCCc1ccccc1 A10910 [2,0,0,0,0,0|0,0,1]=3 129 B10R1.17 CCNCc1ccccc1 L05651 [2,0,0,0,0,0|1,0,1]=4 130 B10R1.17 c1ccc(cc1)C#CCO 43778 [2,0,0,0,0,0|0,0,2]=4 131 B10R1.17 c1ccc(cc1)C#CCO L06337 [2,0,0,0,0,0|0,0,2]=4 132 B10R1.17 c1ccc(cc1)CCC#N L06483 [2,0,0,0,0,0|1,0,1]=4 133 B10R1.17 c1ccc(cc1)CCC=O A10367 [2,0,0,0,0,0|0,0,0]=2 134 B10R1.17 c1ccc(cc1)CCCBr A14050 [2,0,0,0,0,0|1,0,0]=3 135 B10R1.17 c1ccc(cc1)CCCCl B20445 [2,0,0,0,0,0|1,0,0]=3 136 B10R1.17 c1ccc(cc1)CCCI H53420 [2,0,0,0,0,0|1,0,0]=3 137 B10R1.17 c1ccc(cc1)CCCN L03023 [2,0,0,0,0,0|1,0,0]=3 138 B10R1.17 c1ccc(cc1)CCCO A13022 [2,0,0,0,0,0|0,0,0]=2 139 B10R1.17 c1ccc(cc1)CCC[Zn+] H58569 [2,0,0,0,0,0|1,0,0]=3 140 B10R1.17 c1ccc(cc1)CN=C=O L02633 [2,0,0,0,0,0|1,0,1]=4 141 B10R1.17 c1ccc(cc1)CNC=O B23722 [2,0,0,0,0,0|1,0,0]=3 142 B10R1.17 c1ccc(cc1)COC=O L13405 [2,0,0,0,0,0|1,0,0]=3 143 B10R1.17 c1ccc(cc1)COCCl H60207 [2,0,0,0,0,0|2,0,0]=4 144 B10R1.17 c1ccc(cc1)NCCN L03786 [2,0,0,0,0,0|2,0,0]=4 145 B10R1.17 c1ccc(cc1)NCCO B22131 [2,0,0,0,0,0|1,0,0]=3 146 B10R1.17 c1ccc(cc1)OCCBr B21087 [2,0,0,0,0,0|2,0,0]=4 147 B10R1.17 c1ccc(cc1)OCCCl L11345 [2,0,0,0,0,0|2,0,0]=4 148 B10R1.17 c1ccc(cc1)OCCN A12225 [2,0,0,0,0,0|2,0,0]=4 149 B10R1.17 c1ccc(cc1)OCCO A10786 [2,0,0,0,0,0|1,0,0]=3 150 B10R1.17 c1ccc(cc1)SCCBr L11005 [2,0,0,0,0,0|2,0,0]=4 151 B10R1.17 c1ccc(cc1)SCCCl B23265 [2,0,0,0,0,0|2,0,0]=4 152 B10R1.17 c1ccc(cc1)SCCO A10861 [2,0,0,0,0,0|1,0,0]=3 153 B10R1.17 c1ccc(cc1)\C=C\C=O A14689 [2,0,0,0,0,0|0,0,2]=4 154 B10R1.17 c1ccc(cc1)\C=C\CO A13025 [2,0,0,0,0,0|0,0,2]=4 155 B12R1.1 CCCCCc1ccc(cc1)Br A14457 [1,1,0,0,0,0|1,0,1]=4 156 B12R1.1 CCCCCc1ccc(cc1)I H27356 [1,1,0,0,0,0|1,0,1]=4 157 B12R1.1 CCCCCc1ccc(cc1)N H26569 [1,1,0,0,0,0|1,0,1]=4 158 B12R1.1 CCCCCc1ccc(cc1)O A11514 [1,1,0,0,0,0|1,0,1]=4 159 B12R1.1 c1cc(ccc1CSCCO)Cl L10158 [1,1,0,0,0,0|1,0,1]=4 160 B12R1.8 CC#CCCCc1ccccc1 B20019 [1,1,0,0,0,0|1,0,1]=4 161 B12R1.8 CCCCCCc1ccccc1 A12821 [1,1,0,0,0,0|1,0,1]=4 162 B12R1.8 CCCCNCc1ccccc1 A17851 [1,1,0,0,0,0|1,0,1]=4 163 B12R1.8 CCCCOCc1ccccc1 L11747 [1,1,0,0,0,0|1,0,1]=4 164 B12R1.8 c1ccc(cc1)CCCCCCl L08707 [1,1,0,0,0,0|1,0,1]=4 165 B12R1.8 c1ccc(cc1)CCCCCO L12070 [1,1,0,0,0,0|0,0,1]=3 166 B12R1.8 c1ccc(cc1)CCCN=C=S L10931 [1,1,0,0,0,0|0,1,1]=4 167 B12R1.8 c1ccc(cc1)CNCCC#N 41949 [1,1,0,0,0,0|1,0,1]=4 168 B12R1.8 c1ccc(cc1)CNCCCN H65635 [1,1,0,0,0,0|1,0,1]=4 169 B12R1.8 c1ccc(cc1)CNCCCO H26664 [1,1,0,0,0,0|0,0,1]=3 170 B12R1.8 c1ccc(cc1)COCCCBr H66278 [1,1,0,0,0,0|1,0,1]=4 171 B12R1.8 c1ccc(cc1)OCCCCBr A14956 [1,1,0,0,0,0|1,0,1]=4 172 B12R1.27 c1ccc(cc1)OCC(CO)O B25701 [1,1,0,0,0,0|1,0,1]=4 173 B12R1.30 CC(c1ccccc1)NCCO H50261 [1,1,0,0,0,0|1,0,1]=4 174 B12R1.30 CCCCC(c1ccccc1)O L04646 [1,1,0,0,0,0|1,0,1]=4 175 B12R1.21 CC(=O)CCc1ccc(cc1)O A14064 [0,1,0,0,1,0|1,0,0]=3 176 B12R1.21 CC(=O)CSc1ccc(cc1)F B20094 [0,1,0,0,1,0|2,0,0]=4 177 B12R1.21 Cc1ccc(cc1)CCC(=O)O A14513 [0,1,0,0,1,0|0,0,0]=2 178 B12R1.21 Cc1ccc(cc1)COC(=O)C B22318 [0,1,0,0,1,0|2,0,0]=4 179 B12R1.21 Cc1ccc(cc1)OCC(=O)O A13230 [0,1,0,0,1,0|1,0,0]=3 180 B12R1.21 Cc1ccc(cc1)SCC(=O)C B20247 [0,1,0,0,1,0|2,0,0]=4 181 B12R1.21 Cc1ccc(cc1)\C=C\C(=O)O A13337 [0,1,0,0,1,0|0,0,2]=4 182 B12R1.21 c1cc(ccc1CCC(=O)O)Br H26785 [0,1,0,0,1,0|0,0,0]=2 183 B12R1.21 c1cc(ccc1CCC(=O)O)Cl H50204 [0,1,0,0,1,0|0,0,0]=2 184 B12R1.21 c1cc(ccc1CCC(=O)O)F L17008 [0,1,0,0,1,0|0,0,0]=2 185 B12R1.21 c1cc(ccc1CCC(=O)O)N L19330 [0,1,0,0,1,0|0,0,0]=2 186 B12R1.21 c1cc(ccc1CCC(=O)O)O A14567 [0,1,0,0,1,0|0,0,0]=2 187 B12R1.21 c1cc(ccc1CNC(=O)N)F A12865 [0,1,0,0,1,0|2,0,0]=4 188 B12R1.21 c1cc(ccc1F)SCC(=O)O A19658 [0,1,0,0,1,0|1,0,0]=3 189 B12R1.21 c1cc(ccc1N)SCC(=O)O A19834 [0,1,0,0,1,0|1,0,0]=3 190 B12R1.21 c1cc(ccc1NCC(=O)O)O A16843 [0,1,0,0,1,0|1,0,0]=3 191 B12R1.21 c1cc(ccc1O)OCC(=O)O A12940 [0,1,0,0,1,0|1,0,0]=3 192 B12R1.21 c1cc(ccc1OCC(=O)Cl)Cl L09860 [0,1,0,0,1,0|2,0,0]=4 193 B12R1.21 c1cc(ccc1OCC(=O)O)Br H60888 [0,1,0,0,1,0|1,0,0]=3 194 B12R1.21 c1cc(ccc1OCC(=O)O)Cl A13065 [0,1,0,0,1,0|1,0,0]=3 195 B12R1.21 c1cc(ccc1OCC(=O)O)F L01216 [0,1,0,0,1,0|1,0,0]=3 196 B12R1.21 c1cc(ccc1OCC(=O)O)I L01196 [0,1,0,0,1,0|1,0,0]=3 197 B12R1.21 c1cc(ccc1SCC(=O)O)Cl L08583 [0,1,0,0,1,0|1,0,0]=3 198 B12R1.21 c1cc(ccc1\C=C\C(=O)O)Br A11503 [0,1,0,0,1,0|0,0,2]=4 199 B12R1.21 c1cc(ccc1\C=C\C(=O)O)Cl A15304 [0,1,0,0,1,0|0,0,2]=4 200 B12R1.21 c1cc(ccc1\C=C\C(=O)O)F A16707 [0,1,0,0,1,0|0,0,2]=4 201 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O A15167 [0,1,0,0,1,0|0,0,2]=4 202 B12R1.43 CC(C(=O)Cl)Oc1ccccc1 L04943 [0,1,0,0,1,0|2,0,0]=4 203 B12R1.43 C\C(=C/c1ccccc1)\C(=O)O L00806 [0,1,0,0,1,0|0,0,2]=4 204 B12R1.43 c1cc(cnc1)C[C@@H](C(=O)O)N H63941 [0,1,0,0,1,0|1,0,0]=3 205 B12R1.43 c1cc(cnc1)C[C@H](C(=O)O)N H63132 [0,1,0,0,1,0|1,0,0]=3 206 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] A14027 [0,1,0,0,1,0|0,0,2]=4 207 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] H56767 [0,1,0,0,1,0|0,0,2]=4 208 B12R1.43 c1ccc(cc1)CC(C(=O)O)N A10132 [0,1,0,0,1,0|0,0,0]=2 209 B12R1.43 c1ccc(cc1)CC(C(=O)O)O L09854 [0,1,0,0,1,0|0,0,0]=2 210 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N H62030 [0,1,0,0,1,0|1,0,0]=3 211 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N H65506 [0,1,0,0,1,0|1,0,0]=3 212 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N A13238 [0,1,0,0,1,0|0,0,0]=2 213 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O A18203 [0,1,0,0,1,0|0,0,0]=2 214 B12R1.43 c1ccc(cc1)C[C@H](C(=O)N)N H65853 [0,1,0,0,1,0|1,0,0]=3 215 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N A10572 [0,1,0,0,1,0|0,0,0]=2 216 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O H35096 [0,1,0,0,1,0|0,0,0]=2 217 B12R1.43 c1ccc(cc1)N[C@H](C(=O)O)Cl H28776 [0,1,0,0,1,0|1,0,0]=3 218 B12R1.43 c1ccnc(c1)C[C@@H](C(=O)O)N H63770 [0,1,0,0,1,0|1,0,0]=3 219 B12R1.43 c1ccnc(c1)C[C@H](C(=O)O)N H63291 [0,1,0,0,1,0|1,0,0]=3 220 B12R1.43 c1cnccc1C[C@@H](C(=O)O)N H63928 [0,1,0,0,1,0|1,0,0]=3 221 B12R1.107 CC(=O)CC(=O)c1ccccc1 A14537 [0,1,0,0,1,0|1,0,1]=4 222 B12R1.107 CC(CC(=O)O)c1ccccc1 L08078 [0,1,0,0,1,0|0,0,0]=2 223 B12R1.107 c1ccc(cc1)C(CC(=O)O)N L19801 [0,1,0,0,1,0|0,0,0]=2 224 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)N H52034 [0,1,0,0,1,0|0,0,0]=2 225 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O L19040 [0,1,0,0,1,0|0,0,0]=2 226 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O L19041 [0,1,0,0,1,0|0,0,0]=2 227 B12R1.125 CC(=O)NCc1ccccc1Br H50599 [0,1,0,0,1,0|2,0,0]=4 228 B12R1.125 Cc1ccccc1CCC(=O)O H34375 [0,1,0,0,1,0|0,0,0]=2 229 B12R1.125 Cc1ccccc1OCC(=O)O A13076 [0,1,0,0,1,0|1,0,0]=3 230 B12R1.125 Cc1ccccc1\C=C\C(=O)O A14644 [0,1,0,0,1,0|0,0,2]=4 231 B12R1.125 c1ccc(c(c1)CCC(=O)O)Br H33933 [0,1,0,0,1,0|0,0,0]=2 232 B12R1.125 c1ccc(c(c1)CCC(=O)O)Cl L15306 [0,1,0,0,1,0|0,0,0]=2 233 B12R1.125 c1ccc(c(c1)CCC(=O)O)F H34110 [0,1,0,0,1,0|0,0,0]=2 234 B12R1.125 c1ccc(c(c1)CCC(=O)O)O A14195 [0,1,0,0,1,0|0,0,0]=2 235 B12R1.125 c1ccc(c(c1)O)OCC(=O)O L03897 [0,1,0,0,1,0|1,0,0]=3 236 B12R1.125 c1ccc(c(c1)OCC(=O)N)Cl B25223 [0,1,0,0,1,0|2,0,0]=4 237 B12R1.125 c1ccc(c(c1)OCC(=O)O)Cl L00926 [0,1,0,0,1,0|1,0,0]=3 238 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)Br A11381 [0,1,0,0,1,0|0,0,2]=4 239 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)Cl L01606 [0,1,0,0,1,0|0,0,2]=4 240 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)F A15303 [0,1,0,0,1,0|0,0,2]=4 241 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O A11740 [0,1,0,0,1,0|0,0,2]=4 242 B12R1.226 Cc1cccc(c1)CCC(=O)O H34395 [0,1,0,0,1,0|0,0,0]=2 243 B12R1.226 Cc1cccc(c1)OCC(=O)O B24869 [0,1,0,0,1,0|1,0,0]=3 244 B12R1.226 Cc1cccc(c1)\C=C\C(=O)O B20914 [0,1,0,0,1,0|0,0,2]=4 245 B12R1.226 c1cc(cc(c1)Br)CCC(=O)O L18080 [0,1,0,0,1,0|0,0,0]=2 246 B12R1.226 c1cc(cc(c1)Br)\C=C\C(=O)O A16035 [0,1,0,0,1,0|0,0,2]=4 247 B12R1.226 c1cc(cc(c1)Cl)CCC(=O)O H33266 [0,1,0,0,1,0|0,0,0]=2 248 B12R1.226 c1cc(cc(c1)Cl)OCC(=O)Cl L18427 [0,1,0,0,1,0|2,0,0]=4 249 B12R1.226 c1cc(cc(c1)Cl)OCC(=O)O L00939 [0,1,0,0,1,0|1,0,0]=3 250 B12R1.226 c1cc(cc(c1)Cl)\C=C\C(=O)O A13416 [0,1,0,0,1,0|0,0,2]=4 251 B12R1.226 c1cc(cc(c1)F)CCC(=O)O H27847 [0,1,0,0,1,0|0,0,0]=2 252 B12R1.226 c1cc(cc(c1)F)NCC(=O)O B22812 [0,1,0,0,1,0|1,0,0]=3 253 B12R1.226 c1cc(cc(c1)F)\C=C\C(=O)O B20818 [0,1,0,0,1,0|0,0,2]=4 254 B12R1.226 c1cc(cc(c1)N)CCC(=O)O L19329 [0,1,0,0,1,0|0,0,0]=2 255 B12R1.226 c1cc(cc(c1)O)CCC(=O)O L01279 [0,1,0,0,1,0|0,0,0]=2 256 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O A14466 [0,1,0,0,1,0|0,0,2]=4 257 B12R1.891 c1ccc(cc1)CCS(=O)(=O)Cl H35462 [0,1,0,0,1,0|1,0,1]=4 258 B12R1.891 c1cnccc1CCS(=O)(=O)O L11906 [0,1,0,0,1,0|2,0,0]=4 259 B12R1.54 c1cc(sc1)C(=O)CCC(=O)O L03100 [0,1,0,0,1,0|1,0,1]=4 260 B12R1.477 COC(=O)CSCc1ccco1 B22717 [0,1,0,0,1,0|2,0,0]=4 261 B14R1.420 c1ccc(cc1)C(=O)CCCC(=O)O L04013 [0,1,0,0,0,1|0,0,0]=2 262 B14R1.677 c1cc(ccc1CCCCC(=O)O)F L17935 [0,1,0,0,0,1|0,0,0]=2 263 B14R1.677 c1cc(ccc1CCCCC(=O)O)O B25107 [0,1,0,0,0,1|0,0,0]=2 264 B14R1.716 C=CC(=O)OCCOc1ccccc1 L12120 [0,1,0,0,0,1|2,0,0]=4 265 B14R1.818 CC(=O)CC(=O)OCc1ccccc1 A14915 [0,1,0,0,0,1|1,0,1]=4 266 B14R1.6449 c1ccc(cc1)CCC[C@H](C(=O)O)N H52077 [0,1,0,0,0,1|0,0,0]=2 267 B14R1.6449 c1ccc(cc1)COCC(C(=O)O)N L19491 [0,1,0,0,0,1|0,0,0]=2 268 B14R1.6449 c1ccc(cc1)COC[C@@H](C(=O)O)N B22393 [0,1,0,0,0,1|0,0,0]=2 269 B14R1.6449 c1ccc(cc1)CSC[C@@H](C(=O)O)N L11666 [0,1,0,0,0,1|0,0,0]=2 270 B14R1.149 Cc1cccc(c1)C(=O)NCC(=O)O H53458 [0,2,0,0,0,0|1,0,1]=4 271 B14R1.163 COC(=O)CCC(=O)c1ccccc1 B20435 [0,2,0,0,0,0|0,0,1]=3 272 B14R1.415 CC(C(=O)O)NC(=O)c1ccccc1 L13100 [0,2,0,0,0,0|1,0,1]=4 273 B14R1.415 C[C@@H](C(=O)O)NC(=O)c1ccccc1 H66697 [0,2,0,0,0,0|1,0,1]=4 274 B14R1.678 Cc1ccc(cc1)C(=O)CCC(=O)O A10290 [0,2,0,0,0,0|0,0,1]=3 275 B14R1.678 Cc1ccc(cc1)C(=O)NCC(=O)O H60754 [0,2,0,0,0,0|1,0,1]=4 276 B14R1.678 c1cc(ccc1C(=O)CCC(=O)O)Br L04008 [0,2,0,0,0,0|0,0,1]=3 277 B14R1.678 c1cc(ccc1C(=O)CCC(=O)O)Cl A18996 [0,2,0,0,0,0|0,0,1]=3 278 B14R1.678 c1cc(ccc1C(=O)CCC(=O)O)F A13755 [0,2,0,0,0,0|0,0,1]=3 279 B14R1.678 c1cc(ccc1C(=O)NCC(=O)O)N A13786 [0,2,0,0,0,0|1,0,1]=4 280 B14R1.337 c1ccc(c(c1)C[C@H](CC(=O)O)N)Cl H52096 [0,2,0,0,0,0|0,0,0]=2 281 B14R1.698 c1cc(ccc1C[C@H](CC(=O)O)N)Br H52086 [0,2,0,0,0,0|0,0,0]=2 282 B14R1.4 COc1ccc(cc1)CCCC(=O)O H60613 [0,2,0,0,0,0|0,0,0]=2 283 B14R1.520 CCOC(=O)CCOc1ccccc1 L07606 [0,2,0,0,0,0|1,0,0]=3 284 B14R1.520 CCOC(=O)CNCc1ccccc1 L15496 [0,2,0,0,0,0|1,0,0]=3 285 B12R1.255 c1cc(sc1)CCCCC(=O)O L13122 [0,0,1,1,0,0|1,0,1]=4 286 B12R2.41 c1ccc2c(c1)OCCCO2 H27374 [1,0,0,1,0,0|1,0,1]=4 287 B12R2.1081 B1(c2ccccc2CCO1)O H52672 [1,0,0,1,0,0|2,0,0]=4 288 B12R2.1081 c1ccc2c(c1)C(=O)CCO2 A11242 [1,0,0,1,0,0|1,0,0]=3 289 B12R2.1081 c1ccc2c(c1)C(CCO2)O A14940 [1,0,0,1,0,0|1,0,1]=4 290 B12R2.1081 c1ccc2c(c1)CCCC2=O A13303 [1,0,0,1,0,0|0,0,0]=2 291 B12R2.1081 c1ccc2c(c1)CCCC2N B25673 [1,0,0,1,0,0|1,0,1]=4 292 B12R2.1081 c1ccc2c(c1)CCC[C@@H]2N L17022 [1,0,0,1,0,0|1,0,1]=4 293 B12R2.1081 c1ccc2c(c1)CCC[C@H]2N L17021 [1,0,0,1,0,0|1,0,1]=4 294 B12R2.1081 c1ccc2c(c1)COCC2=O H61539 [1,0,0,1,0,0|1,0,0]=3 295 B12R2.1081 c1ccc2c(c1)CSCC2=O L07948 [1,0,0,1,0,0|1,0,0]=3 296 B12R2.2057 c1ccc(cc1)OCC2CO2 B21768 [1,0,0,1,0,0|1,0,1]=4 297 B12R2.24 c1ccc2c(c1)CCC(=O)C2 L01053 [0,0,0,1,1,0|1,0,0]=3 298 B12R2.24 c1ccc2c(c1)CCC(=O)N2 H36638 [0,0,0,1,1,0|1,0,0]=3 299 B12R2.24 c1ccc2c(c1)CCC(=O)O2 B21229 [0,0,0,1,1,0|0,0,0]=2 300 B12R2.24 c1ccc2c(c1)CNC(=O)N2 L07763 [0,0,0,1,1,0|2,0,0]=4 301 B12R2.24 c1ccc2c(c1)NC(=O)CO2 H27622 [0,0,0,1,1,0|2,0,0]=4 302 B12R2.24 c1ccc2c(c1)NC(=O)CS2 A11091 [0,0,0,1,1,0|2,0,0]=4 303 B12R2.24 c1ccc2c(c1)ccc(=O)o2 A15336 [0,0,0,1,1,0|0,0,2]=4 304 B14R2.2 c1ccc2c(c1)CCC2CC(=O)O H66601 [0,0,0,1,0,1|0,0,0]=2 305 B14R2.2 c1ccc2c(c1)c(c[nH]2)CC(=O)O A10556 [0,0,0,1,0,1|0,0,2]=4 306 B14R2.2 c1ccc2c(c1)c(cs2)CC(=O)O L05855 [0,0,0,1,0,1|0,0,2]=4 307 B14R2.2 c1ccc2c(c1)ccn2CC(=O)O H63935 [0,0,0,1,0,1|0,0,2]=4 308 B14R2.19 c1ccc(cc1)CN2CCC(=O)C2 A13426 [0,0,0,1,0,1|1,0,0]=3 309 B14R2.19 c1ccc(cc1)CN2CC[C@@H](C2)O L19497 [0,0,0,1,0,1|1,0,1]=4 310 B14R2.19 c1ccc(cc1)C[C@@H]2COC(=O)N2 A16770 [0,0,0,1,0,1|1,0,0]=3 311 B14R2.19 c1ccc(cc1)C[C@H]2COC(=O)N2 A18236 [0,0,0,1,0,1|1,0,0]=3 312 B14R2.31359 c1ccc2c(c1)CCCC2C(=O)O H32138 [0,0,0,1,0,1|0,0,0]=2 313 B14R2.31359 c1ccc2c(c1)CCC[C@@H]2C(=O)O H27612 [0,0,0,1,0,1|0,0,0]=2 314 B14R2.31359 c1ccc2c(c1)CCC[C@H]2C(=O)O H27673 [0,0,0,1,0,1|0,0,0]=2 315 B14R2.68 c1ccc(cc1)C2CCC(=O)CC2 L08614 [0,1,0,1,0,0|1,0,0]=3 316 B14R2.300 CC(=O)N1CCc2c1ccc(c2)Br B20509 [0,1,0,1,0,0|2,0,0]=4 317 B14R2.768 c1ccc2c(c1)CC(C2)CC(=O)O L10700 [0,1,0,1,0,0|0,0,0]=2 318 B14R2.781 c1ccc2c(c1)CC(CO2)C(=O)O H58448 [0,1,0,1,0,0|1,0,0]=3 319 B14R2.781 c1ccc2c(c1)C[C@@H](NC2)C(=O)O H29112 [0,1,0,1,0,0|1,0,0]=3 320 B14R2.781 c1ccc2c(c1)C[C@H](NC2)C(=O)O L14422 [0,1,0,1,0,0|1,0,0]=3 321 B14R2.781 c1ccc2c(c1)OCC(O2)C(=O)O B20661 [0,1,0,1,0,0|1,0,0]=3 322 B14R2.4514 CN1[C@@H](CCC1=O)c2cccnc2 L11873 [0,1,0,1,0,0|2,0,0]=4 323 B10R1.18 CC(=C)Cc1ccccc1 B20370 [0,0,0,0,2,0|2,0,0]=4 324 B10R1.18 CC(=O)C[n+]1ccccc1 A16015 [0,0,0,0,2,0|2,0,0]=4 325 B10R1.18 CC(=O)C[n+]1ccccc1 B24490 [0,0,0,0,2,0|2,0,0]=4 326 B10R1.18 CC(=O)Cc1ccncc1 L18667 [0,0,0,0,2,0|2,0,0]=4 327 B10R1.18 CC(=O)Nc1ccccc1 A14361 [0,0,0,0,2,0|2,0,0]=4 328 B10R1.18 CC(=O)Oc1ccccc1 B22561 [0,0,0,0,2,0|2,0,0]=4 329 B10R1.18 CC(=O)Oc1ccccc1 L19598 [0,0,0,0,2,0|2,0,0]=4 330 B10R1.18 CC(=O)Sc1ccccc1 H55175 [0,0,0,0,2,0|2,0,0]=4 331 B10R1.18 c1cc(cnc1)CC(=O)N B25692 [0,0,0,0,2,0|2,0,0]=4 332 B10R1.18 c1cc(cnc1)CC(=O)O A15599 [0,0,0,0,2,0|1,0,0]=3 333 B10R1.18 c1ccc(cc1)CC(=O)Cl B24987 [0,0,0,0,2,0|1,0,0]=3 334 B10R1.18 c1ccc(cc1)CC(=O)N H60626 [0,0,0,0,2,0|1,0,0]=3 335 B10R1.18 c1ccc(cc1)CC(=O)O A14881 [0,0,0,0,2,0|0,0,0]=2 336 B10R1.18 c1ccc(cc1)CC(=S)N H26514 [0,0,0,0,2,0|1,1,0]=4 337 B10R1.18 c1ccc(cc1)NC(=O)N L01306 [0,0,0,0,2,0|2,0,0]=4 338 B10R1.18 c1ccc(cc1)OC(=O)Cl A12618 [0,0,0,0,2,0|2,0,0]=4 339 B10R1.18 c1ccc(cc1)OC(=O)N L00944 [0,0,0,0,2,0|2,0,0]=4 340 B10R1.18 c1ccnc(c1)CC(=O)N B24939 [0,0,0,0,2,0|2,0,0]=4 341 B10R1.18 c1ccnc(c1)CC(=O)O L04870 [0,0,0,0,2,0|1,0,0]=3 342 B10R1.18 c1cnccc1CC(=O)N B24734 [0,0,0,0,2,0|2,0,0]=4 343 B10R1.18 c1cnccc1CC(=O)O A14348 [0,0,0,0,2,0|1,0,0]=3 344 B10R1.66 c1cc(oc1)CCC(=O)O H27273 [0,0,0,0,2,0|1,0,0]=3 345 B14R1.422 c1ccc(cc1)CCCCCC(=O)O A11187 [0,0,0,0,0,2|0,0,0]=2