0 B7R0.6 C(#CC(=O)N)C(=O)N TS09164 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 C(=CC(=O)Cl)C(=O)Cl TS10262 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 C(=CC(=O)N)C(=O)N TS32051 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.6 C(=CC(=O)N)C(=O)N TS32053 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.6 C(=CC(=O)O)C(=O)N TS32144 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.6 C(=CC(=O)O)C(=O)O TS32176 [0,0,0,0,0,0|0,0,0]=0 6 B7R0.6 C(=CC(=O)[O-])C(=O)O TS37153 [0,0,0,0,0,0|0,0,1]=1 7 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS10402 [0,0,0,0,0,0|0,0,2]=2 8 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS37241 [0,0,0,0,0,0|0,0,2]=2 9 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS42103 [0,0,0,0,0,0|0,0,2]=2 10 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS46372 [0,0,0,0,0,0|0,0,2]=2 11 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS47787 [0,0,0,0,0,0|0,0,2]=2 12 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS51492 [0,0,0,0,0,0|0,0,2]=2 13 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS94691 [0,0,0,0,0,0|0,0,2]=2 14 B7R0.6 C(=O)(N)N=NC(=O)N TS32178 [0,0,0,0,0,0|4,0,0]=4 15 B7R0.6 C(=O)(N)NNC(=O)N TS04704 [0,0,0,0,0,0|4,0,0]=4 16 B7R0.6 C(C(=O)O)NC(=N)N TS32278 [0,0,0,0,0,0|3,0,1]=4 17 B7R0.6 C(C(=O)O)NC(=O)N TS04703 [0,0,0,0,0,0|2,0,1]=3 18 B7R0.6 C(C(=O)O)SC(=N)N TS05895 [0,0,0,0,0,0|3,0,1]=4 19 B7R0.6 C(C(=O)[O-])NC(=O)O TS11651 [0,0,0,0,0,0|1,0,2]=3 20 B7R0.6 C(CC(=O)Cl)C(=O)Cl TS41481 [0,0,0,0,0,0|2,0,2]=4 21 B7R0.6 C(CC(=O)N)C(=O)N TS32194 [0,0,0,0,0,0|2,0,2]=4 22 B7R0.6 C(CC(=O)O)C(=O)N TS32275 [0,0,0,0,0,0|1,0,2]=3 23 B7R0.6 C(CC(=O)O)C(=O)O TS04698 [0,0,0,0,0,0|0,0,2]=2 24 B7R0.6 C(CC(=O)O)C(=O)O TS79519 [0,0,0,0,0,0|0,0,2]=2 25 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS10145 [0,0,0,0,0,0|0,0,4]=4 26 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS12951 [0,0,0,0,0,0|0,0,4]=4 27 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS13459 [0,0,0,0,0,0|0,0,4]=4 28 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS24612 [0,0,0,0,0,0|0,0,4]=4 29 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS29264 [0,0,0,0,0,0|0,0,4]=4 30 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS30760 [0,0,0,0,0,0|0,0,4]=4 31 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS84663 [0,0,0,0,0,0|0,0,4]=4 32 B7R0.6 C(C[N+](=O)[O-])C(=O)O TS32372 [0,0,0,0,0,0|1,0,3]=4 33 B7R0.6 CC(=CC=C(C)C)C TS47272 [0,0,0,0,0,0|4,0,0]=4 34 B7R0.6 CC(=CC=C(Cl)Cl)C TS09984 [0,0,0,0,0,0|4,0,0]=4 35 B7R0.6 CC(=CCC(=O)O)C TS04452 [0,0,0,0,0,0|2,0,1]=3 36 B7R0.6 CC(=O)C=CC(=O)O TS32041 [0,0,0,0,0,0|1,0,0]=1 37 B7R0.6 CC(=O)CCC(=O)C TS00680 [0,0,0,0,0,0|2,0,2]=4 38 B7R0.6 CC(=O)CCC(=O)O TS64917 [0,0,0,0,0,0|1,0,2]=3 39 B7R0.6 CC(=O)CNC(=O)C TS01998 [0,0,0,0,0,0|3,0,1]=4 40 B7R0.6 CC(=O)COC(=O)C TS32186 [0,0,0,0,0,0|3,0,1]=4 41 B7R0.6 CC(=O)NCC(=O)O TS33214 [0,0,0,0,0,0|2,0,1]=3 42 B7R0.6 CC(=O)NNC(=O)C TS32201 [0,0,0,0,0,0|4,0,0]=4 43 B7R0.6 CC(=O)OCC(=O)Cl TS37071 [0,0,0,0,0,0|3,0,1]=4 44 B7R0.6 CC(=O)OCC(=O)O TS04693 [0,0,0,0,0,0|2,0,1]=3 45 B7R0.6 CC(=O)OOC(=O)C TS04696 [0,0,0,0,0,0|4,0,0]=4 46 B7R0.6 CC(=O)SSC(=O)C TS09930 [0,0,0,0,0,0|4,0,0]=4 47 B7R0.6 CC(C)C=CC(=O)C TS01150 [0,0,0,0,0,0|3,0,1]=4 48 B7R0.6 CC(C)C=CC(=O)O TS04440 [0,0,0,0,0,0|2,0,1]=3 49 B7R0.6 CC(C=CC(C)O)O TS04595 [0,0,0,0,0,0|2,0,2]=4 50 B6R0.4 C(C#CC(=O)O)O TS31490 [1,0,0,0,0,0|0,0,3]=4 51 B6R0.4 C(C(=O)O)NC=O TS31630 [1,0,0,0,0,0|1,0,1]=3 52 B6R0.4 C(C=CC(=O)O)Br TS42842 [1,0,0,0,0,0|1,0,1]=3 53 B6R0.4 C(C=CC(=O)O)O TS31577 [1,0,0,0,0,0|0,0,1]=2 54 B6R0.4 C(CC(=O)O)C=O TS31586 [1,0,0,0,0,0|0,0,2]=3 55 B6R0.4 C=CC=CC(=O)O TS03760 [1,0,0,0,0,0|1,0,0]=2 56 B6R0.4 C=CCCC(=O)O TS31497 [1,0,0,0,0,0|1,0,2]=4 57 B6R0.4 CC(=O)C=COC TS03850 [1,0,0,0,0,0|3,0,0]=4 58 B6R0.4 CC(=O)OCC=O TS31580 [1,0,0,0,0,0|2,0,1]=4 59 B6R0.4 CC(C)C=CC=O TS31437 [1,0,0,0,0,0|2,0,1]=4 60 B6R0.4 CCC=CC(=O)C TS31424 [1,0,0,0,0,0|2,0,1]=4 61 B6R0.4 CCC=CC(=O)O TS03448 [1,0,0,0,0,0|1,0,1]=3 62 B6R0.4 CCC=CC(=O)O TS31503 [1,0,0,0,0,0|1,0,1]=3 63 B6R0.4 CN(C)C=CC=O TS02738 [1,0,0,0,0,0|3,0,0]=4 64 B8R0.9 C(C(=O)NCC(=O)O)N TS36650 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.9 C(C(=O)NCC(=O)O)N TS44935 [0,1,0,0,0,0|2,0,1]=4 66 B8R0.9 C(C(=O)O)NC(=O)CCl TS41061 [0,1,0,0,0,0|2,0,1]=4 67 B8R0.9 C(CC(=O)O)C(=O)CN TS43267 [0,1,0,0,0,0|1,0,2]=4 68 B8R0.9 C(CC(=O)O)C(=O)CN TS71377 [0,1,0,0,0,0|1,0,2]=4 69 B8R0.9 CC(=NO)CCC(=O)O TS05643 [0,1,0,0,0,0|1,0,2]=4 70 B8R0.9 CC(=O)C=CC(=O)OC TS36270 [0,1,0,0,0,0|1,0,0]=2 71 B8R0.9 CC(=O)CCC(=O)OC TS05537 [0,1,0,0,0,0|1,0,2]=4 72 B8R0.9 CC(C)C=CC(=O)OC TS36289 [0,1,0,0,0,0|2,0,1]=4 73 B8R0.9 CN(C)C=CC(=O)OC TS36401 [0,1,0,0,0,0|3,0,0]=4 74 B8R0.9 CNC(=O)C=CC(=O)O TS05434 [0,1,0,0,0,0|1,0,0]=2 75 B8R0.9 CNC(=O)CCC(=O)O TS05642 [0,1,0,0,0,0|1,0,2]=4 76 B8R0.9 COC(=O)C=CC(=O)[O-] TS36456 [0,1,0,0,0,0|0,0,1]=2 77 B8R0.9 COC(=O)CCC(=O)Cl TS09960 [0,1,0,0,0,0|1,0,2]=4 78 B8R0.9 COC(=O)CCC(=O)[O-] TS36636 [0,1,0,0,0,0|0,0,3]=4 79 B8R0.9 COC(=O)NNC(=O)[O-] TS40595 [0,1,0,0,0,0|2,0,1]=4 80 B8R0.23 C(=C(Cl)Cl)C(C(=O)O)N TS45077 [0,1,0,0,0,0|2,0,1]=4 81 B8R0.23 C(=O)(C(=O)O)NC(=O)N TS05697 [0,1,0,0,0,0|2,0,0]=3 82 B8R0.23 C(C(=O)C(=O)O)C(=O)O TS05694 [0,1,0,0,0,0|0,0,1]=2 83 B8R0.23 C(C(C(=O)O)Br)C(=O)O TS53789 [0,1,0,0,0,0|0,0,2]=3 84 B8R0.23 C(C(C(=O)O)Cl)C(=O)O TS10241 [0,1,0,0,0,0|0,0,2]=3 85 B8R0.23 C(C(C(=O)O)N)C(=O)N TS36641 [0,1,0,0,0,0|1,0,2]=4 86 B8R0.23 C(C(C(=O)O)N)C(=O)N TS40817 [0,1,0,0,0,0|1,0,2]=4 87 B8R0.23 C(C(C(=O)O)O)C(=O)O TS05865 [0,1,0,0,0,0|0,0,2]=3 88 B8R0.23 C(C(C(=O)O)O)C(=O)O TS23073 [0,1,0,0,0,0|0,0,2]=3 89 B8R0.23 C(C(C(=O)O)S)C(=O)O TS09847 [0,1,0,0,0,0|0,0,2]=3 90 B8R0.23 C([C@@H](C(=O)N)N)C(=O)O TS36647 [0,1,0,0,0,0|1,0,2]=4 91 B8R0.23 C([C@@H](C(=O)O)Br)C(=O)O TS53790 [0,1,0,0,0,0|0,0,2]=3 92 B8R0.23 C([C@@H](C(=O)O)Cl)C(=O)O TS10240 [0,1,0,0,0,0|0,0,2]=3 93 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O TS05808 [0,1,0,0,0,0|0,0,2]=3 94 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O TS77146 [0,1,0,0,0,0|0,0,2]=3 95 B8R0.23 C([C@@H](C(=O)O)N)S(=O)O TS41261 [0,1,0,0,0,0|1,0,2]=4 96 B8R0.23 C([C@@H](C(=O)O)O)C(=O)O TS05866 [0,1,0,0,0,0|0,0,2]=3 97 B8R0.23 C([C@@H](C(=O)[O-])O)C(=O)O TS41572 [0,1,0,0,0,0|0,0,3]=4 98 B8R0.23 C([C@H](C(=O)N)N)C(=O)O TS36642 [0,1,0,0,0,0|1,0,2]=4 99 B8R0.23 C([C@H](C(=O)O)Cl)C(=O)O TS10242 [0,1,0,0,0,0|0,0,2]=3 100 B8R0.23 C([C@H](C(=O)O)N)C(=O)O TS93443 [0,1,0,0,0,0|0,0,2]=3 101 B8R0.23 C([C@H](C(=O)O)O)C(=O)O TS01888 [0,1,0,0,0,0|0,0,2]=3 102 B8R0.23 C=C(CC(=O)Cl)C(=O)Cl TS12326 [0,1,0,0,0,0|2,0,1]=4 103 B8R0.23 C=C(CC(=O)O)C(=O)O TS00102 [0,1,0,0,0,0|0,0,1]=2 104 B8R0.23 C=C(CC(=O)[O-])C(=O)[O-] TS10238 [0,1,0,0,0,0|0,0,3]=4 105 B8R0.23 CC(=CC(=O)O)C(=O)O TS36451 [0,1,0,0,0,0|0,0,0]=1 106 B8R0.23 CC(=CC(=O)O)C(=O)O TS36455 [0,1,0,0,0,0|0,0,0]=1 107 B8R0.23 CC(=O)NC(=C)C(=O)O TS05433 [0,1,0,0,0,0|2,0,0]=3 108 B8R0.23 CC(C(=O)O)NC(=O)N TS36648 [0,1,0,0,0,0|2,0,1]=4 109 B8R0.23 CC(C)C=C(C)C(=O)O TS36308 [0,1,0,0,0,0|2,0,1]=4 110 B8R0.23 CC(CC(=O)C)C(=O)O TS05533 [0,1,0,0,0,0|1,0,2]=4 111 B8R0.23 CC(CC(=O)O)C(=O)C TS05531 [0,1,0,0,0,0|1,0,2]=4 112 B8R0.23 CC(CC(=O)O)C(=O)O TS00108 [0,1,0,0,0,0|0,0,2]=3 113 B8R0.23 C[C@@H](C(=O)O)OC(=O)C TS05702 [0,1,0,0,0,0|2,0,1]=4 114 B8R0.23 C[C@@H](CC(=O)O)C(=O)O TS05707 [0,1,0,0,0,0|0,0,2]=3 115 B8R0.23 C[C@H](CC(=O)O)C(=O)O TS05708 [0,1,0,0,0,0|0,0,2]=3 116 B8R0.29 C(=CC(F)(F)F)C(=O)O TS09548 [0,1,0,0,0,0|2,0,1]=4 117 B8R0.29 C(CP(=O)(O)O)C(=O)O TS10369 [0,1,0,0,0,0|1,0,2]=4 118 B8R1.3 C1=CC(=O)C=CC1=O TS04136 [0,0,0,1,0,0|2,0,0]=3 119 B8R1.3 C1=CC(=O)C=CC1=[OH+] TS75395 [0,0,0,1,0,0|2,0,1]=4 120 B8R1.3 C1C(=O)OCC(=O)O1 TS32175 [0,0,0,1,0,0|2,0,1]=4 121 B8R1.3 Cc1ccc(=O)[nH]c1 TS92956 [0,0,0,1,0,0|3,0,0]=4 122 B8R1.3 Cc1ccc(=O)[nH]n1 TS88402 [0,0,0,1,0,0|3,0,0]=4 123 B8R1.3 Cc1ccc(cc1)O TS05157 [0,0,0,1,0,0|3,0,0]=4 124 B8R1.3 Cc1ccc(cc1)O TS94395 [0,0,0,1,0,0|3,0,0]=4 125 B8R1.3 Cc1ccc(cn1)O TS71569 [0,0,0,1,0,0|3,0,0]=4 126 B8R1.3 Cc1ccc(nc1)O TS01053 [0,0,0,1,0,0|3,0,0]=4 127 B8R1.3 c1cc(ccc1N)O TS07145 [0,0,0,1,0,0|3,0,0]=4 128 B8R1.3 c1cc(ccc1N)O TS59709 [0,0,0,1,0,0|3,0,0]=4 129 B8R1.3 c1cc(ccc1O)Cl TS36377 [0,0,0,1,0,0|3,0,0]=4 130 B8R1.3 c1cc(ccc1O)Cl TS40947 [0,0,0,1,0,0|3,0,0]=4 131 B8R1.3 c1cc(ccc1O)F TS33165 [0,0,0,1,0,0|3,0,0]=4 132 B8R1.3 c1cc(ccc1O)I TS59518 [0,0,0,1,0,0|3,0,0]=4 133 B8R1.3 c1cc(ccc1O)O TS01676 [0,0,0,1,0,0|2,0,0]=3 134 B8R1.3 c1cc(ccc1O)O TS02292 [0,0,0,1,0,0|2,0,0]=3 135 B8R1.3 c1cc(ccc1O)O TS24537 [0,0,0,1,0,0|2,0,0]=3 136 B8R1.3 c1cc(ccc1O)S TS36138 [0,0,0,1,0,0|2,1,0]=4 137 B8R1.3 c1cc(n[nH]c1=O)Cl TS55572 [0,0,0,1,0,0|3,0,0]=4 138 B8R1.3 c1cc(ncc1Br)O TS09781 [0,0,0,1,0,0|3,0,0]=4 139 B8R1.3 c1cc(ncc1Cl)O TS71496 [0,0,0,1,0,0|3,0,0]=4 140 B8R1.3 c1cc(ncc1F)O TS71538 [0,0,0,1,0,0|3,0,0]=4 141 B8R1.3 c1cc(ncc1I)O TS60294 [0,0,0,1,0,0|3,0,0]=4 142 B8R1.3 c1cc(ncc1N)O TS07283 [0,0,0,1,0,0|3,0,0]=4 143 B8R1.3 c1cc(ncc1N)O TS71362 [0,0,0,1,0,0|3,0,0]=4 144 B8R1.3 c1cc(ncc1O)Br TS08346 [0,0,0,1,0,0|3,0,0]=4 145 B8R1.3 c1cc(ncc1O)Cl TS55249 [0,0,0,1,0,0|3,0,0]=4 146 B8R1.3 c1cc(ncc1O)F TS01000 [0,0,0,1,0,0|3,0,0]=4 147 B8R1.3 c1cc(ncc1O)I TS23214 [0,0,0,1,0,0|3,0,0]=4 148 B8R1.3 c1cc(ncc1O)N TS00790 [0,0,0,1,0,0|3,0,0]=4 149 B8R1.3 c1cc(ncc1O)O TS47263 [0,0,0,1,0,0|2,0,0]=3 150 B8R1.3 c1cc(nnc1O)Cl TS36566 [0,0,0,1,0,0|3,0,0]=4 151 B8R1.3 c1cc(nnc1O)O TS93162 [0,0,0,1,0,0|2,0,0]=3 152 B8R1.23 C1C(CC1=O)C(=O)O TS31990 [0,0,0,1,0,0|1,0,2]=4 153 B8R1.23 C1C(CC1=O)C(=O)O TS70699 [0,0,0,1,0,0|1,0,2]=4 154 B8R1.23 C1C(NC1=O)C(=O)O TS04513 [0,0,0,1,0,0|1,0,2]=4 155 B8R1.23 C1[C@@H](NC1=O)C(=O)O TS89740 [0,0,0,1,0,0|1,0,2]=4 156 B8R1.23 C1[C@H](NC1=O)C(=O)O TS32146 [0,0,0,1,0,0|1,0,2]=4 157 B6R0.2 C(=O)(N)NC(=O)N TS31632 [0,0,0,0,1,0|3,0,0]=4 158 B6R0.2 C(=O)([O-])OC(=O)[O-] TS44007 [0,0,0,0,1,0|1,0,2]=4 159 B6R0.2 C(C(=N)N)C(=O)O TS31589 [0,0,0,0,1,0|2,0,1]=4 160 B6R0.2 C(C(=O)Cl)C(=O)Cl TS37463 [0,0,0,0,1,0|2,0,1]=4 161 B6R0.2 C(C(=O)N)C(=O)N TS31588 [0,0,0,0,1,0|2,0,1]=4 162 B6R0.2 C(C(=O)O)C(=O)O TS01463 [0,0,0,0,1,0|0,0,1]=2 163 B6R0.2 C(C(=O)O)C(=O)O TS04061 [0,0,0,0,1,0|0,0,1]=2 164 B6R0.2 C(C(=O)O)C(=O)O TS08896 [0,0,0,0,1,0|0,0,1]=2 165 B6R0.2 C(C(=O)O)C(=O)O TS74524 [0,0,0,0,1,0|0,0,1]=2 166 B6R0.2 C(C(=O)O)C(=O)[O-] TS37554 [0,0,0,0,1,0|0,0,2]=3 167 B6R0.2 C(C(=O)[O-])C(=O)[O-] TS37547 [0,0,0,0,1,0|0,0,3]=4 168 B6R0.2 CC(=CC(=O)C)C TS31432 [0,0,0,0,1,0|3,0,0]=4 169 B6R0.2 CC(=CC(=O)C)N TS03815 [0,0,0,0,1,0|3,0,0]=4 170 B6R0.2 CC(=CC(=O)C)[O-] TS06421 [0,0,0,0,1,0|2,0,1]=4 171 B6R0.2 CC(=CC(=O)C)[O-] TS31723 [0,0,0,0,1,0|2,0,1]=4 172 B6R0.2 CC(=CC(=O)Cl)C TS04766 [0,0,0,0,1,0|3,0,0]=4 173 B6R0.2 CC(=CC(=O)O)C TS03839 [0,0,0,0,1,0|2,0,0]=3 174 B6R0.2 CC(=O)CC(=O)C TS03846 [0,0,0,0,1,0|2,0,1]=4 175 B6R0.2 CC(=O)CC(=O)N TS31549 [0,0,0,0,1,0|2,0,1]=4 176 B6R0.2 CC(=O)CC(=O)O TS31585 [0,0,0,0,1,0|1,0,1]=3 177 B6R0.2 CC(=O)CC(=O)[O-] TS04127 [0,0,0,0,1,0|1,0,2]=4 178 B6R0.2 CC(=O)NC(=O)C TS31542 [0,0,0,0,1,0|3,0,0]=4 179 B6R0.2 CC(=O)NC(=O)N TS03933 [0,0,0,0,1,0|3,0,0]=4 180 B6R0.2 CC(=O)OC(=O)C TS31583 [0,0,0,0,1,0|3,0,0]=4 181 B6R0.2 CC(=O)SC(=O)C TS04729 [0,0,0,0,1,0|3,0,0]=4 182 B6R0.2 CC(=SC(=O)C)O TS05893 [0,0,0,0,1,0|3,0,0]=4 183 B6R0.2 CC(CC(=O)O)O TS31666 [0,0,0,0,1,0|1,0,2]=4 184 B6R0.2 C[C@@H](CC(=O)O)O TS31673 [0,0,0,0,1,0|1,0,2]=4 185 B8R0.28 C(C(=O)O)NCC(=O)O TS05807 [0,0,0,0,0,1|0,0,2]=3 186 B8R0.28 C(C(=O)O)OCC(=O)O TS22953 [0,0,0,0,0,1|0,0,2]=3 187 B8R0.28 C(C=CC(=O)O)C(=O)O TS36453 [0,0,0,0,0,1|0,0,0]=1 188 B8R0.28 C(CC(=O)N)CC(=O)O TS05646 [0,0,0,0,0,1|1,0,2]=4 189 B8R0.28 C(CC(=O)O)CC(=O)O TS05706 [0,0,0,0,0,1|0,0,2]=3 190 B8R0.28 C(CNC(=O)N)C(=O)O TS36649 [0,0,0,0,0,1|1,0,2]=4 191 B8R0.28 CC(=CC=CC(=O)C)C TS35999 [0,0,0,0,0,1|3,0,0]=4 192 B8R0.28 CC(=O)CC=CC(=O)O TS36269 [0,0,0,0,0,1|1,0,0]=2 193 B8R0.28 CC(=O)CCCC(=O)O TS36468 [0,0,0,0,0,1|1,0,2]=4 194 B8R0.28 CC(=O)NCCC(=O)O TS05634 [0,0,0,0,0,1|1,0,2]=4 195 B8R0.28 CN(C)CC=CC(=O)O TS01732 [0,0,0,0,0,1|3,0,0]=4 196 B5R0.1 C(=CCl)C(=O)O TS31733 [2,0,0,0,0,0|1,0,0]=3 197 B5R0.1 C(=CCl)C(=O)O TS59459 [2,0,0,0,0,0|1,0,0]=3 198 B5R0.1 C(=CI)C(=O)O TS53940 [2,0,0,0,0,0|1,0,0]=3 199 B5R0.1 C(=O)NC(=O)N TS71797 [2,0,0,0,0,0|2,0,0]=4 200 B5R0.1 C(CO)C(=O)O TS16373 [2,0,0,0,0,0|0,0,2]=4 201 B5R0.1 C=CCC(=O)O TS03525 [2,0,0,0,0,0|0,0,1]=3 202 B5R0.1 C=CCP(=O)O TS31725 [2,0,0,0,0,0|1,0,1]=4 203 B5R0.1 C=CNC(=O)N TS71741 [2,0,0,0,0,0|2,0,0]=4 204 B5R0.1 C=COC(=O)Cl TS31731 [2,0,0,0,0,0|2,0,0]=4 205 B5R0.1 C=COC(=O)N TS03553 [2,0,0,0,0,0|2,0,0]=4 206 B5R0.1 CC(=CC=C)C TS03470 [2,0,0,0,0,0|2,0,0]=4 207 B5R0.1 CC(=CC=O)C TS03497 [2,0,0,0,0,0|2,0,0]=4 208 B5R0.1 CC(=O)C=NO TS03554 [2,0,0,0,0,0|2,0,0]=4 209 B5R0.1 CC(=O)OC=C TS03528 [2,0,0,0,0,0|2,0,0]=4 210 B5R0.1 CC(=O)OC=O TS71794 [2,0,0,0,0,0|2,0,0]=4 211 B5R0.1 CC=CC(=O)C TS03499 [2,0,0,0,0,0|1,0,1]=4 212 B5R0.1 CC=CC(=O)Cl TS04051 [2,0,0,0,0,0|1,0,1]=4 213 B5R0.1 CC=CC(=O)N TS03508 [2,0,0,0,0,0|1,0,1]=4 214 B5R0.1 CC=CC(=O)O TS03526 [2,0,0,0,0,0|0,0,1]=3 215 B5R0.1 CC=CC(=O)[O-] TS05036 [2,0,0,0,0,0|0,0,2]=4 216 B5R0.2 C(=NO)C=NO TS03567 [2,0,0,0,0,0|2,0,0]=4 217 B5R0.2 C(=O)NNC=O TS03566 [2,0,0,0,0,0|2,0,0]=4 218 B5R0.2 C(C=CCO)O TS33234 [2,0,0,0,0,0|0,0,2]=4 219 B5R0.2 C(CC=O)C=O TS03527 [2,0,0,0,0,0|0,0,2]=4 220 B5R0.2 C(CC=O)C=O TS58456 [2,0,0,0,0,0|0,0,2]=4 221 B5R0.2 C=CC=CC=C TS71670 [2,0,0,0,0,0|2,0,0]=4 222 B5R0.2 CC=CC=CC TS71681 [2,0,0,0,0,0|2,0,0]=4 223 B5R0.2 CC=CC=CC TS71684 [2,0,0,0,0,0|2,0,0]=4 224 B5R0.2 CCC=CC=O TS03498 [2,0,0,0,0,0|1,0,1]=4 225 B5R0.2 COC=CC=O TS71739 [2,0,0,0,0,0|2,0,0]=4 226 B7R0.3 CCC(C=CC=O)O TS04431 [1,1,0,0,0,0|1,0,1]=4 227 B7R0.3 CCC=CC(=O)OC TS56262 [1,1,0,0,0,0|1,0,1]=4 228 B7R0.3 COC(=O)C=CC=C TS31908 [1,1,0,0,0,0|1,0,0]=3 229 B7R0.3 COC(=O)C=CC=O TS04424 [1,1,0,0,0,0|0,0,0]=2 230 B7R0.3 COC(=O)C=CCBr TS47660 [1,1,0,0,0,0|1,0,1]=4 231 B7R0.3 COC(=O)C=CCBr TS93086 [1,1,0,0,0,0|1,0,1]=4 232 B7R0.3 COC(=O)CCC=O TS02246 [1,1,0,0,0,0|0,0,2]=4 233 B7R0.3 COC(=O)CNC=O TS32271 [1,1,0,0,0,0|1,0,1]=4 234 B7R0.3 COC=CC(=O)OC TS32188 [1,1,0,0,0,0|2,0,0]=4 235 B7R0.4 CC(=O)OC=CC=C TS31913 [1,1,0,0,0,0|2,0,0]=4 236 B7R0.4 CC=CC=CC(=O)C TS31841 [1,1,0,0,0,0|2,0,0]=4 237 B7R0.4 CC=CC=CC(=O)O TS31914 [1,1,0,0,0,0|1,0,0]=3 238 B7R0.4 CC=CC=CC(=O)[O-] TS09910 [1,1,0,0,0,0|1,0,1]=4 239 B7R0.4 CC=CC=CC(=O)[O-] TS29798 [1,1,0,0,0,0|1,0,1]=4 240 B7R0.4 CCC=CCC(=O)O TS04425 [1,1,0,0,0,0|1,0,1]=4 241 B7R0.4 CCCC=CC(=O)O TS59547 [1,1,0,0,0,0|1,0,1]=4 242 B7R0.4 CCOC=CC(=O)O TS32181 [1,1,0,0,0,0|1,0,1]=4 243 B7R0.5 C(C=O)C(C(=O)O)N TS32274 [1,1,0,0,0,0|0,0,2]=4 244 B7R0.5 CC(C(=O)O)NC=O TS32276 [1,1,0,0,0,0|1,0,1]=4 245 B7R0.5 CCC=C(C)C(=O)O TS04448 [1,1,0,0,0,0|1,0,1]=4 246 B7R0.5 C[C@@H](C(=O)O)NC=O TS32273 [1,1,0,0,0,0|1,0,1]=4 247 B7R0.9 C(C(=O)O)P(=O)(O)O TS37329 [0,1,0,0,1,0|1,0,1]=4 248 B7R0.9 C(C(=O)O)S(=O)(=O)O TS06423 [0,1,0,0,1,0|1,0,1]=4 249 B7R0.9 C(C(=O)O)S(=O)(=O)O TS41859 [0,1,0,0,1,0|1,0,1]=4 250 B7R0.16 C(=C(Cl)Cl)(C(=O)O)Cl TS13745 [0,1,0,0,1,0|2,0,0]=4 251 B7R0.16 C(=O)(C(=O)O)C(=O)O TS04690 [0,1,0,0,1,0|0,0,0]=2 252 B7R0.16 C(=O)(C(=O)O)C(=O)O TS06034 [0,1,0,0,1,0|0,0,0]=2 253 B7R0.16 C(=O)(C(=O)[O-])C(=O)[O-] TS11468 [0,1,0,0,1,0|0,0,2]=4 254 B7R0.16 C(=O)(C(=O)[O-])C(=O)[O-] TS60844 [0,1,0,0,1,0|0,0,2]=4 255 B7R0.16 C(C(=O)O)(C(=O)O)N TS01343 [0,1,0,0,1,0|0,0,1]=3 256 B7R0.16 C(C(=O)O)(C(=O)O)O TS32405 [0,1,0,0,1,0|0,0,1]=3 257 B7R0.16 CC(C(=O)O)C(=O)O TS59975 [0,1,0,0,1,0|0,0,1]=3 258 B9R0.1 COC(=O)CCCC(=O)O TS70778 [0,1,0,0,0,1|0,0,2]=4 259 B9R0.7 C(C(=O)O)NC(=O)C(=O)O TS40490 [0,1,0,0,0,1|0,0,1]=3 260 B9R0.7 C(CC(=O)O)C(=O)C(=O)O TS55733 [0,1,0,0,0,1|0,0,1]=3 261 B9R0.7 C(CC(=O)O)C(=O)C(=O)O TS70456 [0,1,0,0,0,1|0,0,1]=3 262 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS11984 [0,1,0,0,0,1|0,0,2]=4 263 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS15184 [0,1,0,0,0,1|0,0,2]=4 264 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS94015 [0,1,0,0,0,1|0,0,2]=4 265 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N TS15182 [0,1,0,0,0,1|0,0,2]=4 266 B9R0.7 C(CC(=O)[O-])C(=O)C(=O)O TS15251 [0,1,0,0,0,1|0,0,2]=4 267 B9R0.7 C=C(CCC(=O)O)C(=O)O TS06923 [0,1,0,0,0,1|0,0,1]=3 268 B9R0.7 CC(C(=O)O)NCC(=O)O TS15185 [0,1,0,0,0,1|0,0,2]=4 269 B9R0.7 CC(CCC(=O)O)C(=O)O TS07157 [0,1,0,0,0,1|0,0,2]=4 270 B9R0.7 C[C@H](CCC(=O)O)C(=O)O TS07161 [0,1,0,0,0,1|0,0,2]=4 271 B9R0.53 C(C(=O)CC(=O)O)C(=O)O TS40363 [0,1,0,0,0,1|0,0,1]=3 272 B9R0.53 C(C(=O)O)S(=O)CC(=O)O TS43017 [0,1,0,0,0,1|0,0,2]=4 273 B9R0.53 C(C(CC(=O)O)N)C(=O)O TS40510 [0,1,0,0,0,1|0,0,2]=4 274 B9R0.53 CC(=CC(=O)O)CC(=O)O TS06933 [0,1,0,0,0,1|0,0,0]=2 275 B9R0.53 CC(CC(=O)O)CC(=O)O TS02847 [0,1,0,0,0,1|0,0,2]=4 276 B9R0.53 CN(CC(=O)O)CC(=O)O TS39916 [0,1,0,0,0,1|0,0,2]=4 277 B9R0.23 CC(=O)CC(=O)C(=O)OC TS40145 [0,2,0,0,0,0|1,0,1]=4 278 B9R0.23 CC(=O)NC(=C)C(=O)OC TS06829 [0,2,0,0,0,0|2,0,0]=4 279 B9R0.23 COC(=O)C(=C)CC(=O)O TS06930 [0,2,0,0,0,0|0,0,1]=3 280 B9R0.23 COC(=O)C(CC(=O)O)N TS40492 [0,2,0,0,0,0|0,0,2]=4 281 B9R0.23 COC(=O)[C@H](CC(=O)O)N TS40509 [0,2,0,0,0,0|0,0,2]=4 282 B9R0.23 C[C@@H](CC(=O)O)C(=O)OC TS07158 [0,2,0,0,0,0|0,0,2]=4 283 B9R0.24 COC(=O)C#CC(=O)OC TS55715 [0,2,0,0,0,0|0,0,2]=4 284 B9R0.24 COC(=O)C=CC(=O)OC TS06931 [0,2,0,0,0,0|0,0,0]=2 285 B9R0.24 COC(=O)C=CC(=O)OC TS33235 [0,2,0,0,0,0|0,0,0]=2 286 B9R0.24 COC(=O)CCC(=O)OC TS40376 [0,2,0,0,0,0|0,0,2]=4 287 B9R0.24 COC(=O)N=NC(=O)OC TS40364 [0,2,0,0,0,0|2,0,0]=4 288 B9R0.42 COC(=O)CC(C(=O)O)N TS39257 [0,2,0,0,0,0|0,0,2]=4 289 B9R0.42 COC(=O)CC(C(=O)O)O TS93995 [0,2,0,0,0,0|0,0,2]=4 290 B9R0.42 COC(=O)C[C@@H](C(=O)O)N TS56172 [0,2,0,0,0,0|0,0,2]=4 291 B9R0.42 COC(=O)C[C@@H](C(=O)O)N TS64913 [0,2,0,0,0,0|0,0,2]=4 292 B9R0.42 COC(=O)C[C@H](C(=O)O)N TS40498 [0,2,0,0,0,0|0,0,2]=4 293 B9R0.48 CCNC(=O)C=CC(=O)O TS40065 [0,2,0,0,0,0|1,0,0]=3 294 B9R0.48 CCOC(=O)C=CC(=O)O TS06928 [0,2,0,0,0,0|0,0,0]=2 295 B9R0.48 CCOC(=O)C=CC(=O)[O-] TS60902 [0,2,0,0,0,0|0,0,1]=3 296 B9R0.11 C(C(=O)O)C(C(=O)O)(F)F TS10370 [0,2,0,0,0,0|0,0,2]=4 297 B9R0.11 CC(C)(CC(=O)O)C(=O)O TS39624 [0,2,0,0,0,0|0,0,2]=4 298 B9R0.11 CC(CC(=O)O)(C(=O)O)N TS40505 [0,2,0,0,0,0|0,0,2]=4 299 B9R0.11 C[C@@](CC(=O)O)(C(=O)O)N TS40504 [0,2,0,0,0,0|0,0,2]=4 300 B9R0.11 C[C@](CC(=O)O)(C(=O)O)N TS40506 [0,2,0,0,0,0|0,0,2]=4 301 B9R0.39 CNC(CC(=O)O)C(=O)O TS40500 [0,2,0,0,0,0|0,0,2]=4 302 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O TS40503 [0,2,0,0,0,0|0,0,2]=4 303 B9R0.57 C=C(C(=O)O)OP(=O)(O)O TS93027 [0,2,0,0,0,0|2,0,0]=4 304 B9R0.57 C=C(C(=O)O)OP(=O)(O)[O-] TS16274 [0,2,0,0,0,0|2,0,0]=4 305 B9R0.57 C=C(C(=O)O)OP(=O)(O)[O-] TS38940 [0,2,0,0,0,0|2,0,0]=4 306 B9R0.79 C(=C(C(=O)O)Br)(C(=O)O)Br TS33547 [0,2,0,0,0,0|0,0,0]=2 307 B9R0.79 C(C(C(=O)O)Br)(C(=O)O)Br TS33750 [0,2,0,0,0,0|0,0,2]=4 308 B9R0.79 C(C(C(=O)O)N)(C(=O)O)N TS40593 [0,2,0,0,0,0|0,0,2]=4 309 B9R0.79 C(C(C(=O)O)O)(C(=O)O)O TS62824 [0,2,0,0,0,0|0,0,2]=4 310 B9R0.79 C(C(C(=O)O)O)(C(=O)O)O TS93628 [0,2,0,0,0,0|0,0,2]=4 311 B9R0.79 C(C(C(=O)O)S)(C(=O)O)S TS14982 [0,2,0,0,0,0|0,0,2]=4 312 B9R0.79 CC(C(C(=O)O)N)C(=O)O TS40502 [0,2,0,0,0,0|0,0,2]=4 313 B9R0.79 CC(C(C)C(=O)O)C(=O)O TS40369 [0,2,0,0,0,0|0,0,2]=4 314 B9R0.79 C[C@H]([C@H](C)C(=O)O)C(=O)O TS40375 [0,2,0,0,0,0|0,0,2]=4 315 B9R0.79 [C@@H]([C@@H](C(=O)O)Br)(C(=O)O)Br TS33751 [0,2,0,0,0,0|0,0,2]=4 316 B9R0.79 [C@@H]([C@@H](C(=O)O)O)(C(=O)O)N TS40710 [0,2,0,0,0,0|0,0,2]=4 317 B9R0.79 [C@@H]([C@@H](C(=O)O)O)(C(=O)O)O TS07629 [0,2,0,0,0,0|0,0,2]=4 318 B9R0.79 [C@@H]([C@@H](C(=O)O)S)(C(=O)O)S TS14983 [0,2,0,0,0,0|0,0,2]=4 319 B9R0.79 [C@@H]([C@H](C(=O)O)F)(C(=O)O)N TS09994 [0,2,0,0,0,0|0,0,2]=4 320 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)N TS07537 [0,2,0,0,0,0|0,0,2]=4 321 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)N TS07538 [0,2,0,0,0,0|0,0,2]=4 322 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O TS25523 [0,2,0,0,0,0|0,0,2]=4 323 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O TS30019 [0,2,0,0,0,0|0,0,2]=4 324 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O TS48195 [0,2,0,0,0,0|0,0,2]=4 325 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O TS62711 [0,2,0,0,0,0|0,0,2]=4 326 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O TS62827 [0,2,0,0,0,0|0,0,2]=4 327 B9R0.79 [C@H](C(C(=O)O)O)(C(=O)O)N TS07539 [0,2,0,0,0,0|0,0,2]=4 328 B9R0.79 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O TS07630 [0,2,0,0,0,0|0,0,2]=4 329 B9R0.79 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O TS30020 [0,2,0,0,0,0|0,0,2]=4 330 B9R0.79 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O TS50443 [0,2,0,0,0,0|0,0,2]=4 331 B9R0.79 [C@H]([C@H](C(=O)O)O)(C(=O)O)N TS07536 [0,2,0,0,0,0|0,0,2]=4 332 B7R1.2 C1=CC(=O)NC1=O TS56220 [1,0,0,1,0,0|1,0,0]=3 333 B7R1.2 C1=CC(=O)OC1=O TS03751 [1,0,0,1,0,0|0,0,0]=2 334 B7R1.2 C1C(=O)OC(=O)N1 TS03898 [1,0,0,1,0,0|1,0,1]=4 335 B7R1.2 C1CC(=O)OC1=O TS31489 [1,0,0,1,0,0|0,0,2]=4 336 B7R1.2 C1[C@H](C=CC1=O)O TS03770 [1,0,0,1,0,0|1,0,1]=4 337 B7R1.2 CC1=CCC(=O)O1 TS03764 [1,0,0,1,0,0|1,0,1]=4 338 B7R1.2 Cc1ccc(o1)C TS31370 [1,0,0,1,0,0|2,0,0]=4 339 B7R1.2 c1cc(oc1Br)Br TS52248 [1,0,0,1,0,0|2,0,0]=4 340 B7R1.3 C1COC(=O)C=C1 TS03767 [1,0,0,1,0,0|1,0,1]=4 341 B7R1.3 c1cc(cnc1)O TS32269 [1,0,0,1,0,0|2,0,0]=4 342 B7R1.3 c1cc(nnc1)O TS91073 [1,0,0,1,0,0|2,0,0]=4 343 B7R1.3 c1ccc(cc1)O TS03667 [1,0,0,1,0,0|2,0,0]=4 344 B7R1.3 c1ccnc(c1)O TS03693 [1,0,0,1,0,0|2,0,0]=4 345 B7R1.3 c1ccoc(=O)c1 TS03711 [1,0,0,1,0,0|1,0,0]=3 346 B9R1.35 C1CC(=O)O[C@@H]1C(=O)O TS59548 [0,0,0,1,0,1|0,0,2]=4 347 B9R1.35 CC(=O)c1ccc(o1)Br TS16113 [0,0,0,1,0,1|2,0,0]=4 348 B9R1.35 Cc1cc([nH]c1)C(=O)O TS05086 [0,0,0,1,0,1|2,0,0]=4 349 B9R1.35 Cc1cc(cs1)C(=O)O TS86569 [0,0,0,1,0,1|2,0,0]=4 350 B9R1.35 Cc1cc(sc1)C(=O)O TS37578 [0,0,0,1,0,1|2,0,0]=4 351 B9R1.35 Cc1ccc([nH]1)C(=O)O TS05087 [0,0,0,1,0,1|2,0,0]=4 352 B9R1.35 Cc1ccc(o1)C(=O)C TS32605 [0,0,0,1,0,1|2,0,0]=4 353 B9R1.35 Cc1ccc(o1)C(=O)Cl TS40261 [0,0,0,1,0,1|2,0,0]=4 354 B9R1.35 Cc1ccc(o1)C(=O)O TS39783 [0,0,0,1,0,1|1,0,0]=3 355 B9R1.35 Cc1ccc(s1)C(=O)O TS55485 [0,0,0,1,0,1|1,1,0]=4 356 B9R1.35 Cc1cnc(s1)C(=O)O TS55483 [0,0,0,1,0,1|1,1,0]=4 357 B9R1.35 Cc1csc(n1)C(=O)O TS71242 [0,0,0,1,0,1|2,0,0]=4 358 B9R1.35 Cc1nc(co1)C(=O)O TS05235 [0,0,0,1,0,1|2,0,0]=4 359 B9R1.35 Cc1nc(cs1)C(=O)O TS46423 [0,0,0,1,0,1|2,0,0]=4 360 B9R1.35 Cc1ncc(s1)C(=O)O TS55463 [0,0,0,1,0,1|1,1,0]=4 361 B9R1.35 Cc1ncc(s1)C(=O)O TS60684 [0,0,0,1,0,1|1,1,0]=4 362 B9R1.35 Cc1nnc(o1)C(=O)O TS29444 [0,0,0,1,0,1|2,0,0]=4 363 B9R1.35 c1c([nH]c(=O)[nH]1)C(=O)O TS05309 [0,0,0,1,0,1|1,0,0]=3 364 B9R1.35 c1c(c[nH]c1C(=O)O)Br TS70941 [0,0,0,1,0,1|2,0,0]=4 365 B9R1.35 c1c(csc1Br)C(=O)O TS88084 [0,0,0,1,0,1|2,0,0]=4 366 B9R1.35 c1c(csc1C(=O)O)Br TS56357 [0,0,0,1,0,1|2,0,0]=4 367 B9R1.35 c1c(csc1C(=O)O)Cl TS42530 [0,0,0,1,0,1|2,0,0]=4 368 B9R1.35 c1c(csc1C(=O)O)F TS09710 [0,0,0,1,0,1|2,0,0]=4 369 B9R1.35 c1c(csc1C(=O)O)N TS14480 [0,0,0,1,0,1|2,0,0]=4 370 B9R1.35 c1c(csc1Cl)C(=O)O TS71528 [0,0,0,1,0,1|2,0,0]=4 371 B9R1.35 c1c(csc1F)C(=O)O TS87661 [0,0,0,1,0,1|2,0,0]=4 372 B9R1.35 c1c(nc([nH]1)C(=O)O)N TS05239 [0,0,0,1,0,1|2,0,0]=4 373 B9R1.35 c1c(nc(o1)Br)C(=O)O TS86742 [0,0,0,1,0,1|2,0,0]=4 374 B9R1.35 c1c(nc(o1)Cl)C(=O)O TS07386 [0,0,0,1,0,1|2,0,0]=4 375 B9R1.35 c1c(nc(s1)Br)C(=O)O TS55110 [0,0,0,1,0,1|2,0,0]=4 376 B9R1.35 c1c(nc(s1)C(=O)O)Br TS91199 [0,0,0,1,0,1|2,0,0]=4 377 B9R1.35 c1c(nc(s1)N)C(=O)O TS08270 [0,0,0,1,0,1|2,0,0]=4 378 B9R1.35 c1c(nc(s1)N)C(=O)O TS55048 [0,0,0,1,0,1|2,0,0]=4 379 B9R1.35 c1c(sc(n1)Br)C(=O)O TS55178 [0,0,0,1,0,1|1,1,0]=4 380 B9R1.35 c1c(sc(n1)C(=O)O)Br TS90897 [0,0,0,1,0,1|1,1,0]=4 381 B9R1.35 c1c(sc(n1)C(=O)O)Cl TS89631 [0,0,0,1,0,1|1,1,0]=4 382 B9R1.35 c1c(sc(n1)C(=O)O)N TS91372 [0,0,0,1,0,1|1,1,0]=4 383 B9R1.35 c1c(sc(n1)C(=O)O)N TS92537 [0,0,0,1,0,1|1,1,0]=4 384 B9R1.35 c1c(sc(n1)N)C(=O)O TS55050 [0,0,0,1,0,1|1,1,0]=4 385 B9R1.35 c1cc(oc1C(=O)Cl)Br TS20789 [0,0,0,1,0,1|2,0,0]=4 386 B9R1.35 c1cc(oc1C(=O)O)Br TS71460 [0,0,0,1,0,1|1,0,0]=3 387 B9R1.35 c1cc(oc1C(=O)O)Cl TS65152 [0,0,0,1,0,1|1,0,0]=3 388 B9R1.35 c1cc(oc1C(=O)O)N TS05237 [0,0,0,1,0,1|1,0,0]=3 389 B9R1.35 c1cc(sc1C(=O)O)Br TS57243 [0,0,0,1,0,1|1,1,0]=4 390 B9R1.35 c1cc(sc1C(=O)O)Br TS71471 [0,0,0,1,0,1|1,1,0]=4 391 B9R1.35 c1cc(sc1C(=O)O)Cl TS71525 [0,0,0,1,0,1|1,1,0]=4 392 B9R1.35 c1cc(sc1C(=O)O)F TS40370 [0,0,0,1,0,1|1,1,0]=4 393 B9R1.161 [C@@H]1([C@@H](O1)C(=O)O)C(=O)O TS05695 [0,0,0,1,0,1|0,0,2]=4 394 B9R1.161 [C@@H]1([C@H](O1)C(=O)O)C(=O)O TS05696 [0,0,0,1,0,1|0,0,2]=4 395 B9R1.1 COc1ccc(cc1)O TS02083 [0,1,0,1,0,0|2,0,0]=4 396 B9R1.1 COc1ccc(cn1)O TS71568 [0,1,0,1,0,0|2,0,0]=4 397 B9R1.1 c1cc(=O)[nH]cc1CO TS03336 [0,1,0,1,0,0|2,0,0]=4 398 B9R1.1 c1cc(ccc1C=O)O TS01630 [0,1,0,1,0,0|2,0,0]=4 399 B9R1.1 c1cc(ccc1C=O)O TS42180 [0,1,0,1,0,0|2,0,0]=4 400 B9R1.1 c1cc(ccc1CO)O TS46479 [0,1,0,1,0,0|2,0,0]=4 401 B9R1.1 c1cc(ccc1N=O)O TS32551 [0,1,0,1,0,0|2,0,0]=4 402 B9R1.1 c1cc(ncc1C=O)O TS55611 [0,1,0,1,0,0|2,0,0]=4 403 B9R1.1 c1cc(ncc1O)C=O TS03343 [0,1,0,1,0,0|2,0,0]=4 404 B9R1.69 C1=CC(=O)C(=CC1=O)Br TS15751 [0,1,0,1,0,0|2,0,0]=4 405 B9R1.69 C1=CC(=O)C(=CC1=O)Cl TS37678 [0,1,0,1,0,0|2,0,0]=4 406 B9R1.69 CC1=CC(=O)C=CC1=O TS32490 [0,1,0,1,0,0|2,0,0]=4 407 B9R1.69 Cc1cc(ccc1O)O TS32600 [0,1,0,1,0,0|2,0,0]=4 408 B9R1.69 Cc1cc(nnc1O)O TS05141 [0,1,0,1,0,0|2,0,0]=4 409 B9R1.69 Cc1ccc(cc1O)O TS65139 [0,1,0,1,0,0|2,0,0]=4 410 B9R1.69 Cn1c(=O)ccc(n1)O TS36102 [0,1,0,1,0,0|2,0,0]=4 411 B9R1.69 c1c(c(nnc1O)O)Cl TS07275 [0,1,0,1,0,0|2,0,0]=4 412 B9R1.69 c1cc(c(cc1O)Br)O TS32902 [0,1,0,1,0,0|2,0,0]=4 413 B9R1.69 c1cc(c(cc1O)Cl)O TS40259 [0,1,0,1,0,0|2,0,0]=4 414 B9R1.69 c1cc(c(cc1O)F)O TS85396 [0,1,0,1,0,0|2,0,0]=4 415 B9R1.69 c1cc(c(cc1O)O)Br TS16112 [0,1,0,1,0,0|2,0,0]=4 416 B9R1.69 c1cc(c(cc1O)O)F TS71140 [0,1,0,1,0,0|2,0,0]=4 417 B9R1.69 c1cc(c(cc1O)O)N TS42356 [0,1,0,1,0,0|2,0,0]=4 418 B9R1.69 c1cc(c(cc1O)O)O TS05134 [0,1,0,1,0,0|1,0,1]=4 419 B5R0.5 C(=O)(C(=O)Cl)Cl TS39922 [0,0,0,0,2,0|2,0,0]=4 420 B5R0.5 C(=O)(C(=O)F)F TS71886 [0,0,0,0,2,0|2,0,0]=4 421 B5R0.5 C(=O)(C(=O)N)N TS03568 [0,0,0,0,2,0|2,0,0]=4 422 B5R0.5 C(=O)(C(=O)O)N TS01624 [0,0,0,0,2,0|1,0,0]=3 423 B5R0.5 C(=O)(C(=O)O)O TS03614 [0,0,0,0,2,0|0,0,0]=2 424 B5R0.5 C(=O)(C(=O)O)O TS07631 [0,0,0,0,2,0|0,0,0]=2 425 B5R0.5 C(=O)(C(=O)O)O TS11826 [0,0,0,0,2,0|0,0,0]=2 426 B5R0.5 C(=O)(C(=O)O)O TS40816 [0,0,0,0,2,0|0,0,0]=2 427 B5R0.5 C(=O)(C(=O)O)O TS63351 [0,0,0,0,2,0|0,0,0]=2 428 B5R0.5 C(=O)(C(=O)[O-])N TS04229 [0,0,0,0,2,0|1,0,1]=4 429 B5R0.5 C(=O)(C(=O)[O-])N TS36215 [0,0,0,0,2,0|1,0,1]=4 430 B5R0.5 C(=O)(C(=O)[O-])O TS05512 [0,0,0,0,2,0|0,0,1]=3 431 B5R0.5 C(=O)(C(=O)[O-])O TS36266 [0,0,0,0,2,0|0,0,1]=3 432 B5R0.5 C(=O)(C(=O)[O-])[O-] TS05006 [0,0,0,0,2,0|0,0,2]=4 433 B5R0.5 C(=O)(C(=O)[O-])[O-] TS05857 [0,0,0,0,2,0|0,0,2]=4 434 B5R0.5 C(=O)(C(=O)[O-])[O-] TS06648 [0,0,0,0,2,0|0,0,2]=4 435 B5R0.5 C(=O)(C(=O)[O-])[O-] TS13762 [0,0,0,0,2,0|0,0,2]=4 436 B5R0.5 C(=O)(C(=O)[O-])[O-] TS14333 [0,0,0,0,2,0|0,0,2]=4 437 B5R0.5 C(=O)(C(=O)[O-])[O-] TS15086 [0,0,0,0,2,0|0,0,2]=4 438 B5R0.5 C(=O)(C(=O)[O-])[O-] TS15286 [0,0,0,0,2,0|0,0,2]=4 439 B5R0.5 C(=O)(C(=O)[O-])[O-] TS17741 [0,0,0,0,2,0|0,0,2]=4 440 B5R0.5 C(=O)(C(=O)[O-])[O-] TS20296 [0,0,0,0,2,0|0,0,2]=4 441 B5R0.5 C(=O)(C(=O)[O-])[O-] TS24300 [0,0,0,0,2,0|0,0,2]=4 442 B5R0.5 C(=O)(C(=O)[O-])[O-] TS31568 [0,0,0,0,2,0|0,0,2]=4 443 B5R0.5 C(=O)(C(=O)[O-])[O-] TS35772 [0,0,0,0,2,0|0,0,2]=4 444 B5R0.5 C(=O)(C(=O)[O-])[O-] TS72048 [0,0,0,0,2,0|0,0,2]=4 445 B5R0.5 C(=O)(C(=O)[O-])[O-] TS72503 [0,0,0,0,2,0|0,0,2]=4 446 B5R0.5 C(=O)(C(=O)[O-])[O-] TS73371 [0,0,0,0,2,0|0,0,2]=4 447 B5R0.5 C(=O)(C(=O)[O-])[O-] TS74979 [0,0,0,0,2,0|0,0,2]=4 448 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75113 [0,0,0,0,2,0|0,0,2]=4 449 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75293 [0,0,0,0,2,0|0,0,2]=4 450 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75342 [0,0,0,0,2,0|0,0,2]=4 451 B5R0.5 C(=O)(C(=O)[O-])[O-] TS78240 [0,0,0,0,2,0|0,0,2]=4 452 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83830 [0,0,0,0,2,0|0,0,2]=4 453 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83860 [0,0,0,0,2,0|0,0,2]=4 454 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83891 [0,0,0,0,2,0|0,0,2]=4 455 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84091 [0,0,0,0,2,0|0,0,2]=4 456 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84176 [0,0,0,0,2,0|0,0,2]=4 457 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84599 [0,0,0,0,2,0|0,0,2]=4 458 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84655 [0,0,0,0,2,0|0,0,2]=4 459 B5R0.5 C(=O)(C(=O)[O-])[O-] TS94729 [0,0,0,0,2,0|0,0,2]=4 460 B5R0.5 C=C(C(=O)O)Br TS40957 [0,0,0,0,2,0|2,0,0]=4 461 B5R0.5 C=C(C(=O)O)Cl TS31732 [0,0,0,0,2,0|2,0,0]=4 462 B5R0.5 C=C(C(=O)O)F TS03616 [0,0,0,0,2,0|2,0,0]=4 463 B5R0.5 CC(=C)C(=O)O TS56224 [0,0,0,0,2,0|2,0,0]=4 464 B5R0.5 CC(=O)C(=O)C TS03530 [0,0,0,0,2,0|2,0,0]=4 465 B5R0.5 CC(=O)C(=O)O TS71795 [0,0,0,0,2,0|1,0,0]=3 466 B5R0.5 CC(=O)C(=O)[O-] TS04176 [0,0,0,0,2,0|1,0,1]=4 467 B5R0.5 CC(=O)C(=O)[O-] TS36114 [0,0,0,0,2,0|1,0,1]=4 468 B5R0.5 CC(=O)C(=O)[O-] TS44476 [0,0,0,0,2,0|1,0,1]=4 469 B5R0.5 CC(=O)C(=O)[O-] TS71885 [0,0,0,0,2,0|1,0,1]=4 470 B5R0.5 CC(C(=O)O)O TS03619 [0,0,0,0,2,0|1,0,1]=4 471 B5R0.5 CC(C(=O)O)O TS69796 [0,0,0,0,2,0|1,0,1]=4 472 B5R0.5 C[C@@H](C(=O)O)O TS39672 [0,0,0,0,2,0|1,0,1]=4 473 B5R0.5 C[C@H](C(=O)O)O TS03621 [0,0,0,0,2,0|1,0,1]=4 474 B9R0.55 C(=CC(=O)O)C=CC(=O)O TS06645 [0,0,0,0,0,2|0,0,0]=2 475 B9R0.55 C(=CC(=O)O)C=CC(=O)O TS94785 [0,0,0,0,0,2|0,0,0]=2 476 B9R0.55 C(C=CCC(=O)O)C(=O)O TS06932 [0,0,0,0,0,2|0,0,0]=2 477 B9R0.55 C(CCC(=O)O)CC(=O)O TS39878 [0,0,0,0,0,2|0,0,2]=4 478 B9R0.55 C(CCC(=O)O)CC(=O)O TS44512 [0,0,0,0,0,2|0,0,2]=4