0 B7R0.6 C(=CC(=O)Cl)C(=O)Cl TS10262 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.6 C(=CC(=O)N)C(=O)N TS32051 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 C(=CC(=O)N)C(=O)N TS32053 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.6 C(=CC(=O)O)C(=O)N TS32144 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 C(=CC(=O)O)C(=O)O TS32176 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.6 C(=CC(=O)[O-])C(=O)O TS37153 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS10402 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS37241 [0,0,0,0,0,0|2,0,2]=4 8 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS42103 [0,0,0,0,0,0|2,0,2]=4 9 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS46372 [0,0,0,0,0,0|2,0,2]=4 10 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS47787 [0,0,0,0,0,0|2,0,2]=4 11 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS51492 [0,0,0,0,0,0|2,0,2]=4 12 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS94691 [0,0,0,0,0,0|2,0,2]=4 13 B7R0.6 CC(=CC=C(C)C)C TS47272 [0,0,0,0,0,0|2,0,1]=3 14 B7R0.6 CC(=CC=C(Cl)Cl)C TS09984 [0,0,0,0,0,0|2,0,1]=3 15 B7R0.6 CC(=CCC(=O)O)C TS04452 [0,0,0,0,0,0|0,0,2]=2 16 B7R0.6 CC(=NNC(=O)C)C TS32085 [0,0,0,0,0,0|3,0,1]=4 17 B7R0.6 CC(=NNC(=O)N)C TS04537 [0,0,0,0,0,0|3,0,1]=4 18 B7R0.6 CC(=O)C=CC(=O)O TS32041 [0,0,0,0,0,0|1,0,1]=2 19 B7R0.6 CC(=O)CCC(=O)O TS64917 [0,0,0,0,0,0|1,0,3]=4 20 B7R0.6 CC(=O)NCC(=O)O TS33214 [0,0,0,0,0,0|2,0,2]=4 21 B7R0.6 CC(=O)OCC(=O)O TS04693 [0,0,0,0,0,0|2,0,2]=4 22 B7R0.6 CC(C)C=CC(=O)C TS01150 [0,0,0,0,0,0|1,0,0]=1 23 B7R0.6 CC(C)C=CC(=O)O TS04440 [0,0,0,0,0,0|0,0,0]=0 24 B7R0.6 CC(C)C=CC(C)C TS31957 [0,0,0,0,0,0|2,0,1]=3 25 B7R0.6 CC(C)CCC(=C)C TS31967 [0,0,0,0,0,0|2,0,2]=4 26 B7R0.6 CC(C)CCC(=O)C TS32095 [0,0,0,0,0,0|1,0,2]=3 27 B7R0.6 CC(C)CCC(=O)Cl TS05954 [0,0,0,0,0,0|1,0,2]=3 28 B7R0.6 CC(C)CCC(=O)O TS32208 [0,0,0,0,0,0|0,0,2]=2 29 B7R0.6 CC(C)CCC(C)O TS32237 [0,0,0,0,0,0|1,0,3]=4 30 B7R0.6 CC(C)CNC(=O)N TS04600 [0,0,0,0,0,0|2,0,1]=3 31 B7R0.6 CC(C)CNC(=S)N TS05782 [0,0,0,0,0,0|2,1,1]=4 32 B7R0.6 CC(C)COC(=O)C TS04598 [0,0,0,0,0,0|2,0,1]=3 33 B7R0.6 CC(C)COC(=O)Cl TS74510 [0,0,0,0,0,0|2,0,1]=3 34 B7R0.6 CC(C)COC(=O)N TS32285 [0,0,0,0,0,0|2,0,1]=3 35 B7R0.6 CC(C)CO[N+](=O)[O-] TS32375 [0,0,0,0,0,0|2,0,2]=4 36 B7R0.6 CC(C)OCC(=O)O TS04716 [0,0,0,0,0,0|1,0,1]=2 37 B7R0.6 CC(C=CC(C)O)O TS04595 [0,0,0,0,0,0|2,0,1]=3 38 B7R0.6 CC(CCC(=O)Cl)Cl TS10541 [0,0,0,0,0,0|2,0,2]=4 39 B7R0.6 CC(COC(=O)C)O TS32324 [0,0,0,0,0,0|3,0,1]=4 40 B7R0.6 CN(C)C=C[N+](=O)[O-] TS32192 [0,0,0,0,0,0|2,0,1]=3 41 B7R0.6 CN(C)C=NC(=S)N TS36612 [0,0,0,0,0,0|3,1,0]=4 42 B7R0.6 C[S+](C)CCC(=O)O TS12940 [0,0,0,0,0,0|1,0,2]=3 43 B7R0.6 C[S+](C)CCC(=O)O TS21843 [0,0,0,0,0,0|1,0,2]=3 44 B7R0.6 C[S+](C)CCC(=O)[O-] TS39378 [0,0,0,0,0,0|1,0,3]=4 45 B6R0.4 C(C#CC(=O)O)O TS31490 [1,0,0,0,0,0|1,0,2]=4 46 B6R0.4 C(C=CC(=O)O)Br TS42842 [1,0,0,0,0,0|1,0,0]=2 47 B6R0.4 C(C=CC(=O)O)O TS31577 [1,0,0,0,0,0|1,0,0]=2 48 B6R0.4 C(CC(=O)O)CBr TS39744 [1,0,0,0,0,0|1,0,2]=4 49 B6R0.4 C(CC(=O)O)CI TS44433 [1,0,0,0,0,0|1,0,2]=4 50 B6R0.4 C(CC(=O)O)CN TS31643 [1,0,0,0,0,0|1,0,2]=4 51 B6R0.4 C=CC=CC(=O)O TS03760 [1,0,0,0,0,0|0,0,2]=3 52 B6R0.4 CC(=CCC=C)C TS03719 [1,0,0,0,0,0|1,0,2]=4 53 B6R0.4 CC(=CCCO)C TS03867 [1,0,0,0,0,0|0,0,3]=4 54 B6R0.4 CC(=O)C=COC TS03850 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.4 CC(C)C=CC=C TS31391 [1,0,0,0,0,0|1,0,0]=2 56 B6R0.4 CC(C)C=CC=O TS31437 [1,0,0,0,0,0|0,0,0]=1 57 B6R0.4 CC(C)CCC=C TS03801 [1,0,0,0,0,0|1,0,2]=4 58 B6R0.4 CC(C)CCC=O TS39767 [1,0,0,0,0,0|0,0,2]=3 59 B6R0.4 CC(C)CCCO TS03963 [1,0,0,0,0,0|0,0,3]=4 60 B6R0.4 CC(C)COC=C TS31530 [1,0,0,0,0,0|2,0,1]=4 61 B6R0.4 CC(C)COC=O TS03939 [1,0,0,0,0,0|1,0,1]=3 62 B6R0.4 CC(C)CON=O TS03992 [1,0,0,0,0,0|2,0,1]=4 63 B6R0.4 CC(C)NCCO TS04007 [1,0,0,0,0,0|1,0,2]=4 64 B6R0.4 CC(C)OCCO TS04040 [1,0,0,0,0,0|1,0,2]=4 65 B6R0.4 CC(C)SCC=C TS04640 [1,0,0,0,0,0|2,0,1]=4 66 B6R0.4 CC(C)SCCO TS32430 [1,0,0,0,0,0|1,0,2]=4 67 B6R0.4 CC=CCC(C)C TS03790 [1,0,0,0,0,0|1,0,1]=3 68 B6R0.4 CCC#CC(=O)C TS31369 [1,0,0,0,0,0|1,0,2]=4 69 B6R0.4 CCC#CC(=O)O TS03759 [1,0,0,0,0,0|0,0,2]=3 70 B6R0.4 CCC=CC(=O)C TS31424 [1,0,0,0,0,0|1,0,0]=2 71 B6R0.4 CCC=CC(=O)O TS03448 [1,0,0,0,0,0|0,0,0]=1 72 B6R0.4 CCC=CC(=O)O TS31503 [1,0,0,0,0,0|0,0,0]=1 73 B6R0.4 CCC=CC(C)C TS03789 [1,0,0,0,0,0|1,0,1]=3 74 B6R0.4 CCCCC(=O)Br TS42846 [1,0,0,0,0,0|1,0,2]=4 75 B6R0.4 CCCCC(=O)C TS31529 [1,0,0,0,0,0|1,0,2]=4 76 B6R0.4 CCCCC(=O)Cl TS32451 [1,0,0,0,0,0|1,0,2]=4 77 B6R0.4 CCCCC(=O)N TS31554 [1,0,0,0,0,0|1,0,2]=4 78 B6R0.4 CCCCC(=O)O TS03958 [1,0,0,0,0,0|0,0,2]=3 79 B6R0.4 CCCCC(=O)[O-] TS04789 [1,0,0,0,0,0|0,0,3]=4 80 B6R0.4 CCCCC(=O)[O-] TS30457 [1,0,0,0,0,0|0,0,3]=4 81 B6R0.4 CCCC[Sn](=O)O TS43570 [1,0,0,0,0,0|1,0,2]=4 82 B6R0.4 CCCNC(=O)N TS31594 [1,0,0,0,0,0|2,0,1]=4 83 B6R0.4 CCCNC(=O)[O-] TS31634 [1,0,0,0,0,0|1,0,2]=4 84 B6R0.4 CCCOC(=O)C TS03949 [1,0,0,0,0,0|2,0,1]=4 85 B6R0.4 CCCOC(=O)Cl TS55808 [1,0,0,0,0,0|2,0,1]=4 86 B6R0.4 CCCSC(=O)C TS32364 [1,0,0,0,0,0|2,0,1]=4 87 B6R0.4 CCCSC(=O)Cl TS06329 [1,0,0,0,0,0|2,0,1]=4 88 B6R0.4 CCNCC(=O)O TS01936 [1,0,0,0,0,0|1,0,1]=3 89 B6R0.4 CCOCC(=O)O TS16814 [1,0,0,0,0,0|1,0,1]=3 90 B6R0.4 CCSCC(=O)C TS32360 [1,0,0,0,0,0|2,0,1]=4 91 B6R0.4 CCSCC(=O)O TS04822 [1,0,0,0,0,0|1,0,1]=3 92 B6R0.4 CN(C)C=CC=O TS02738 [1,0,0,0,0,0|1,0,0]=2 93 B6R0.4 CNCCC(=O)O TS03990 [1,0,0,0,0,0|1,0,2]=4 94 B6R0.4 COCCC(=O)O TS31660 [1,0,0,0,0,0|1,0,2]=4 95 B8R0.9 CC(=O)C=CC(=O)OC TS36270 [0,1,0,0,0,0|1,0,1]=3 96 B8R0.9 CC(C)C=CC(=O)OC TS36289 [0,1,0,0,0,0|0,0,0]=1 97 B8R0.9 CC(C)CCC(=NO)C TS36423 [0,1,0,0,0,0|1,0,2]=4 98 B8R0.9 CC(C)CCC(=O)OC TS36500 [0,1,0,0,0,0|0,0,2]=3 99 B8R0.9 CC(C)COC(=O)C=C TS05334 [0,1,0,0,0,0|2,0,1]=4 100 B8R0.9 CCC(=O)CCC(C)C TS05386 [0,1,0,0,0,0|1,0,2]=4 101 B8R0.9 CCC(=O)OCC(C)C TS05543 [0,1,0,0,0,0|2,0,1]=4 102 B8R0.9 CCC(C)CCC(=O)C TS05381 [0,1,0,0,0,0|1,0,2]=4 103 B8R0.9 CCC(C)CCC(=O)O TS36505 [0,1,0,0,0,0|0,0,2]=3 104 B8R0.9 CCC(C)COC(=O)C TS01135 [0,1,0,0,0,0|2,0,1]=4 105 B8R0.9 CN(C)C=CC(=O)OC TS36401 [0,1,0,0,0,0|1,0,0]=2 106 B8R0.9 CN(C)CCC(=O)OC TS36601 [0,1,0,0,0,0|1,0,2]=4 107 B8R0.9 CNC(=O)C=CC(=O)O TS05434 [0,1,0,0,0,0|1,0,1]=3 108 B8R0.9 COC(=O)C=CC(=O)[O-] TS36456 [0,1,0,0,0,0|1,0,2]=4 109 B8R0.23 CC(=CC(=O)O)C(=O)O TS36451 [0,1,0,0,0,0|2,0,1]=4 110 B8R0.23 CC(=CC(=O)O)C(=O)O TS36455 [0,1,0,0,0,0|2,0,1]=4 111 B8R0.23 CC(=O)CC(=O)N(C)C TS36402 [0,1,0,0,0,0|2,0,1]=4 112 B8R0.23 CC(=O)NC(=C)C(=O)O TS05433 [0,1,0,0,0,0|2,0,1]=4 113 B8R0.23 CC(C)C(CC(=O)O)N TS36592 [0,1,0,0,0,0|0,0,2]=3 114 B8R0.23 CC(C)C(OC(=O)Cl)Cl TS12955 [0,1,0,0,0,0|2,0,1]=4 115 B8R0.23 CC(C)C=C(C)C(=O)O TS36308 [0,1,0,0,0,0|0,0,0]=1 116 B8R0.23 CC(C)CC(=O)C(=O)C TS36294 [0,1,0,0,0,0|1,0,1]=3 117 B8R0.23 CC(C)CC(=O)C(=O)O TS05517 [0,1,0,0,0,0|0,0,1]=2 118 B8R0.23 CC(C)CC(=O)C(=O)[O-] TS41088 [0,1,0,0,0,0|0,0,2]=3 119 B8R0.23 CC(C)CC(=O)C(=O)[O-] TS56034 [0,1,0,0,0,0|0,0,2]=3 120 B8R0.23 CC(C)CC(C(=O)N)N TS43163 [0,1,0,0,0,0|1,0,2]=4 121 B8R0.23 CC(C)CC(C(=O)O)Br TS51948 [0,1,0,0,0,0|0,0,2]=3 122 B8R0.23 CC(C)CC(C(=O)O)N TS36599 [0,1,0,0,0,0|0,0,2]=3 123 B8R0.23 CC(C)CC(C(=O)O)N TS36676 [0,1,0,0,0,0|0,0,2]=3 124 B8R0.23 CC(C)CC(C(=O)O)O TS05722 [0,1,0,0,0,0|0,0,2]=3 125 B8R0.23 CC(C)CC(C)C(=O)O TS36502 [0,1,0,0,0,0|0,0,2]=3 126 B8R0.23 CC(C)C[C@@H](C(=O)N)N TS36522 [0,1,0,0,0,0|1,0,2]=4 127 B8R0.23 CC(C)C[C@@H](C(=O)N)N TS43161 [0,1,0,0,0,0|1,0,2]=4 128 B8R0.23 CC(C)C[C@@H](C(=O)O)Br TS17994 [0,1,0,0,0,0|0,0,2]=3 129 B8R0.23 CC(C)C[C@@H](C(=O)O)Cl TS09969 [0,1,0,0,0,0|0,0,2]=3 130 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS01527 [0,1,0,0,0,0|0,0,2]=3 131 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS18946 [0,1,0,0,0,0|0,0,2]=3 132 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS36675 [0,1,0,0,0,0|0,0,2]=3 133 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS93953 [0,1,0,0,0,0|0,0,2]=3 134 B8R0.23 CC(C)C[C@@H](C(=O)O)O TS05731 [0,1,0,0,0,0|0,0,2]=3 135 B8R0.23 CC(C)C[C@@H](C(=O)O)O TS94480 [0,1,0,0,0,0|0,0,2]=3 136 B8R0.23 CC(C)C[C@H](C(=O)N)N TS43166 [0,1,0,0,0,0|1,0,2]=4 137 B8R0.23 CC(C)C[C@H](C(=O)O)N TS59534 [0,1,0,0,0,0|0,0,2]=3 138 B8R0.23 CC(C)NC(=O)C(=C)C TS05277 [0,1,0,0,0,0|3,0,0]=4 139 B8R0.23 CC(C)OC(=O)C(=C)C TS05342 [0,1,0,0,0,0|3,0,0]=4 140 B8R0.23 CC(C)OC(=O)C(C)O TS05725 [0,1,0,0,0,0|2,0,1]=4 141 B8R0.23 CC(C)[C@@H](CC(=O)O)N TS36595 [0,1,0,0,0,0|0,0,2]=3 142 B8R0.23 CC(C)[C@H](CC(=O)O)N TS36600 [0,1,0,0,0,0|0,0,2]=3 143 B8R0.23 CN(C)C[C@@H](C(=O)O)N TS36673 [0,1,0,0,0,0|1,0,2]=4 144 B8R0.23 CN(C)C[C@H](C(=O)O)N TS36670 [0,1,0,0,0,0|1,0,2]=4 145 B8R0.23 C[C@@H]([C@H](CC(=O)O)N)O TS45051 [0,1,0,0,0,0|1,0,2]=4 146 B8R0.29 B(C=CC(C)(C)C)(O)O TS05300 [0,1,0,0,0,0|1,0,1]=3 147 B8R0.29 C(=CC(F)(F)F)C(=O)N TS06342 [0,1,0,0,0,0|3,0,0]=4 148 B8R0.29 C(=CC(F)(F)F)C(=O)O TS09548 [0,1,0,0,0,0|2,0,0]=3 149 B8R0.29 CC(=O)OOC(C)(C)C TS05713 [0,1,0,0,0,0|3,0,0]=4 150 B8R0.29 CC(C)(C)CCC(=O)O TS36497 [0,1,0,0,0,0|0,0,2]=3 151 B8R0.29 CC(C)(C)NCC(=O)O TS65250 [0,1,0,0,0,0|1,0,1]=3 152 B8R0.29 CC(C)(C)NCC(=O)[O-] TS65251 [0,1,0,0,0,0|1,0,2]=4 153 B8R0.29 CC(C)(C)OCC(=O)O TS36657 [0,1,0,0,0,0|1,0,1]=3 154 B8R0.29 CC(C)(CNC(=O)N)N TS05676 [0,1,0,0,0,0|2,0,1]=4 155 B8R0.29 CC(C)COP(=O)(C)O TS41098 [0,1,0,0,0,0|2,0,1]=4 156 B8R0.29 C[Si](C)(C)C#CC(=O)O TS37633 [0,1,0,0,0,0|0,1,2]=4 157 B8R0.29 C[Si](C)(C)CCC(=O)O TS40471 [0,1,0,0,0,0|0,1,2]=4 158 B8R1.3 C1C[C@@H](C=C[C@H]1O)O TS32069 [0,0,0,1,0,0|2,0,1]=4 159 B8R1.3 CC1CCC(=O)CC1 TS39765 [0,0,0,1,0,0|1,0,2]=4 160 B8R1.3 Cc1ccc(=O)[nH]c1 TS92956 [0,0,0,1,0,0|1,0,2]=4 161 B8R1.3 Cc1ccc(=O)[nH]n1 TS88402 [0,0,0,1,0,0|2,0,1]=4 162 B8R1.3 Cc1ccc(cc1)O TS05157 [0,0,0,1,0,0|1,0,2]=4 163 B8R1.3 Cc1ccc(cc1)O TS94395 [0,0,0,1,0,0|1,0,2]=4 164 B8R1.3 Cc1ccc(cn1)O TS71569 [0,0,0,1,0,0|2,0,1]=4 165 B8R1.3 Cc1ccc(nc1)O TS01053 [0,0,0,1,0,0|1,0,2]=4 166 B8R1.23 C1C(CC1Cl)C(=O)O TS05939 [0,0,0,1,0,0|1,0,2]=4 167 B8R1.23 C1C(CC1F)C(=O)O TS88107 [0,0,0,1,0,0|1,0,2]=4 168 B8R1.23 C1C(CC1O)C(=O)O TS89594 [0,0,0,1,0,0|1,0,2]=4 169 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N TS01385 [0,0,0,1,0,0|1,0,2]=4 170 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N TS89298 [0,0,0,1,0,0|1,0,2]=4 171 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)O TS91710 [0,0,0,1,0,0|1,0,2]=4 172 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N TS59457 [0,0,0,1,0,0|1,0,2]=4 173 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N TS90983 [0,0,0,1,0,0|1,0,2]=4 174 B8R1.23 CC(C)C1CC(=O)N1 TS32020 [0,0,0,1,0,0|1,0,2]=4 175 B8R1.23 CC1CC(C1)C(=O)O TS88279 [0,0,0,1,0,0|0,0,2]=3 176 B8R1.23 CN1CC(C1)C(=O)O TS89334 [0,0,0,1,0,0|1,0,2]=4 177 B8R1.23 C[C@H]1C[C@@H](C1)C(=O)O TS89006 [0,0,0,1,0,0|0,0,2]=3 178 B8R1.23 C[C@H]1C[C@H](C1)C(=O)O TS89005 [0,0,0,1,0,0|0,0,2]=3 179 B8R1.35 C1CC1CCC(=O)O TS04433 [0,0,0,1,0,0|0,0,2]=3 180 B8R1.51 CC1(CC(=O)C=C1)C TS31840 [0,0,0,1,0,0|1,0,0]=2 181 B8R1.51 CC1(CCC(=O)N1)C TS32021 [0,0,0,1,0,0|1,0,2]=4 182 B8R1.51 CC1(CCC(=O)O1)C TS16955 [0,0,0,1,0,0|0,0,2]=3 183 B8R1.51 CC1(COC(=O)N1)C TS90306 [0,0,0,1,0,0|2,0,1]=4 184 B8R1.77 CC1(CC1C(=O)O)C TS47118 [0,0,0,1,0,0|0,0,2]=3 185 B8R1.77 CC1(C[C@@H]1C(=O)N)C TS94076 [0,0,0,1,0,0|1,0,2]=4 186 B8R1.77 CC1(C[C@@H]1C(=O)O)C TS16627 [0,0,0,1,0,0|0,0,2]=3 187 B6R0.2 B(C=C(C)C)(O)O TS31479 [0,0,0,0,1,0|1,0,2]=4 188 B6R0.2 B(CC(C)C)(O)O TS01505 [0,0,0,0,1,0|1,0,2]=4 189 B6R0.2 CC(=CC(=C)C)C TS03733 [0,0,0,0,1,0|2,0,1]=4 190 B6R0.2 CC(=CC(=O)C)C TS31432 [0,0,0,0,1,0|1,0,1]=3 191 B6R0.2 CC(=CC(=O)C)N TS03815 [0,0,0,0,1,0|2,0,1]=4 192 B6R0.2 CC(=CC(=O)C)[O-] TS06421 [0,0,0,0,1,0|2,0,1]=4 193 B6R0.2 CC(=CC(=O)C)[O-] TS31723 [0,0,0,0,1,0|2,0,1]=4 194 B6R0.2 CC(=CC(=O)Cl)C TS04766 [0,0,0,0,1,0|1,0,1]=3 195 B6R0.2 CC(=CC(=O)O)C TS03839 [0,0,0,0,1,0|0,0,1]=2 196 B6R0.2 CC(=O)CC(=O)O TS31585 [0,0,0,0,1,0|1,0,2]=4 197 B6R0.2 CC(=O)CN(C)C TS31555 [0,0,0,0,1,0|2,0,1]=4 198 B6R0.2 CC(C)CC(=C)C TS31451 [0,0,0,0,1,0|2,0,1]=4 199 B6R0.2 CC(C)CC(=O)C TS31526 [0,0,0,0,1,0|1,0,1]=3 200 B6R0.2 CC(C)CC(=O)Cl TS32446 [0,0,0,0,1,0|1,0,1]=3 201 B6R0.2 CC(C)CC(=O)N TS31557 [0,0,0,0,1,0|1,0,1]=3 202 B6R0.2 CC(C)CC(=O)O TS03936 [0,0,0,0,1,0|0,0,1]=2 203 B6R0.2 CC(C)CC(=O)[O-] TS32589 [0,0,0,0,1,0|0,0,2]=3 204 B6R0.2 CC(C)CC(C)O TS31610 [0,0,0,0,1,0|1,0,2]=4 205 B6R0.2 CC(C)NC(=O)N TS31602 [0,0,0,0,1,0|2,0,0]=3 206 B6R0.2 CC(C)OC(=O)C TS01509 [0,0,0,0,1,0|2,0,0]=3 207 B6R0.2 CC(C)OC(=O)Cl TS59649 [0,0,0,0,1,0|2,0,0]=3 208 B6R0.2 CC(C)OC(=O)N TS03993 [0,0,0,0,1,0|2,0,0]=3 209 B6R0.2 CC(C)O[N+](=O)[O-] TS04064 [0,0,0,0,1,0|2,0,1]=4 210 B6R0.2 CC(C=C(C)C)O TS03862 [0,0,0,0,1,0|1,0,2]=4 211 B6R0.2 CC(CC(=O)O)Cl TS04943 [0,0,0,0,1,0|1,0,1]=3 212 B6R0.2 CC(CC(=O)O)O TS31666 [0,0,0,0,1,0|1,0,1]=3 213 B6R0.2 CC(CC(=O)[O-])O TS94900 [0,0,0,0,1,0|1,0,2]=4 214 B6R0.2 CC(OC(=O)Cl)Cl TS46935 [0,0,0,0,1,0|3,0,0]=4 215 B6R0.2 CN(C)CC(=O)O TS08905 [0,0,0,0,1,0|1,0,1]=3 216 B6R0.2 CN(C)CC(=O)O TS37315 [0,0,0,0,1,0|1,0,1]=3 217 B6R0.2 CN(C)CC(=O)[O-] TS36048 [0,0,0,0,1,0|1,0,2]=4 218 B6R0.2 CN(C)CC(=O)[O-] TS37510 [0,0,0,0,1,0|1,0,2]=4 219 B6R0.2 C[C@@H](CC(=O)O)N TS33131 [0,0,0,0,1,0|1,0,1]=3 220 B6R0.2 C[C@@H](CC(=O)O)N TS37311 [0,0,0,0,1,0|1,0,1]=3 221 B6R0.2 C[C@@H](CC(=O)O)O TS31673 [0,0,0,0,1,0|1,0,1]=3 222 B6R0.2 C[C@@H](CC(=O)[O-])O TS05129 [0,0,0,0,1,0|1,0,2]=4 223 B6R0.2 C[C@H](CC(=O)O)N TS00214 [0,0,0,0,1,0|1,0,1]=3 224 B6R0.2 C[C@H](CC(=O)[O-])O TS05130 [0,0,0,0,1,0|1,0,2]=4 225 B8R0.28 C(C=CC(=O)O)C(=O)O TS36453 [0,0,0,0,0,1|2,0,1]=4 226 B8R0.28 CC(=CC=CC(=O)C)C TS35999 [0,0,0,0,0,1|1,0,1]=3 227 B8R0.28 CC(=CCCC(=O)C)C TS36151 [0,0,0,0,0,1|1,0,2]=4 228 B8R0.28 CC(=CCOC(=O)C)C TS05349 [0,0,0,0,0,1|1,0,2]=4 229 B8R0.28 CC(=NOCC(=O)O)C TS05640 [0,0,0,0,0,1|1,0,2]=4 230 B8R0.28 CC(=O)CC=CC(=O)O TS36269 [0,0,0,0,0,1|1,0,1]=3 231 B8R0.28 CC(C)CC=CC(=O)C TS05196 [0,0,0,0,0,1|1,0,0]=2 232 B8R0.28 CC(C)CCCC(=O)O TS36507 [0,0,0,0,0,1|0,0,2]=3 233 B8R0.28 CC(C)CCNC(=O)C TS36434 [0,0,0,0,0,1|1,0,2]=4 234 B8R0.28 CC(C)CCOC(=O)C TS05553 [0,0,0,0,0,1|1,0,2]=4 235 B8R0.28 CC(C)OCCC(=O)C TS05569 [0,0,0,0,0,1|1,0,2]=4 236 B8R0.28 CN(C)CC=CC(=O)O TS01732 [0,0,0,0,0,1|1,0,0]=2 237 B8R0.28 CN(C)CCCC(=O)O TS12444 [0,0,0,0,0,1|1,0,2]=4 238 B5R0.1 C(=CCl)C(=O)O TS31733 [2,0,0,0,0,0|1,0,0]=3 239 B5R0.1 C(=CCl)C(=O)O TS59459 [2,0,0,0,0,0|1,0,0]=3 240 B5R0.1 C(=CI)C(=O)O TS53940 [2,0,0,0,0,0|1,0,0]=3 241 B5R0.1 C(CBr)C(=O)O TS09493 [2,0,0,0,0,0|1,0,1]=4 242 B5R0.1 C(CCl)C(=O)O TS04159 [2,0,0,0,0,0|1,0,1]=4 243 B5R0.1 C(CI)C(=O)O TS18918 [2,0,0,0,0,0|1,0,1]=4 244 B5R0.1 C(CN)C(=O)O TS02667 [2,0,0,0,0,0|1,0,1]=4 245 B5R0.1 C(CO)C(=O)O TS16373 [2,0,0,0,0,0|1,0,1]=4 246 B5R0.1 C(CS)C(=O)O TS04091 [2,0,0,0,0,0|1,0,1]=4 247 B5R0.1 C=CCC(=O)O TS03525 [2,0,0,0,0,0|0,0,2]=4 248 B5R0.1 CC#CC(=O)O TS55183 [2,0,0,0,0,0|0,0,2]=4 249 B5R0.1 CC(=CC=C)C TS03470 [2,0,0,0,0,0|0,0,1]=3 250 B5R0.1 CC(=CC=O)C TS03497 [2,0,0,0,0,0|0,0,1]=3 251 B5R0.1 CC(=CCO)C TS71763 [2,0,0,0,0,0|0,0,2]=4 252 B5R0.1 CC(C)CC=O TS71746 [2,0,0,0,0,0|0,0,1]=3 253 B5R0.1 CC(C)CCO TS71804 [2,0,0,0,0,0|0,0,2]=4 254 B5R0.1 CC(C)N=C=O TS71736 [2,0,0,0,0,0|1,0,1]=4 255 B5R0.1 CC(C)OC=C TS03534 [2,0,0,0,0,0|1,0,0]=3 256 B5R0.1 CC(C)OC=O TS03580 [2,0,0,0,0,0|1,0,0]=3 257 B5R0.1 CC(C)ON=O TS71823 [2,0,0,0,0,0|2,0,0]=4 258 B5R0.1 CC(CC=C)O TS71743 [2,0,0,0,0,0|1,0,1]=4 259 B5R0.1 CC(CC=O)O TS03574 [2,0,0,0,0,0|1,0,1]=4 260 B5R0.1 CC=CC(=O)C TS03499 [2,0,0,0,0,0|1,0,0]=3 261 B5R0.1 CC=CC(=O)Cl TS04051 [2,0,0,0,0,0|1,0,0]=3 262 B5R0.1 CC=CC(=O)N TS03508 [2,0,0,0,0,0|1,0,0]=3 263 B5R0.1 CC=CC(=O)O TS03526 [2,0,0,0,0,0|0,0,0]=2 264 B5R0.1 CC=CC(=O)[O-] TS05036 [2,0,0,0,0,0|0,0,1]=3 265 B5R0.1 CC=CC(C)C TS71719 [2,0,0,0,0,0|0,0,1]=3 266 B5R0.1 CC=CC(C)O TS71747 [2,0,0,0,0,0|1,0,1]=4 267 B5R0.1 CCC=C(C)C TS71718 [2,0,0,0,0,0|2,0,0]=4 268 B5R0.1 CCC=C(F)F TS03652 [2,0,0,0,0,0|2,0,0]=4 269 B5R0.1 CCCC(=O)Br TS40964 [2,0,0,0,0,0|1,0,1]=4 270 B5R0.1 CCCC(=O)C TS71754 [2,0,0,0,0,0|1,0,1]=4 271 B5R0.1 CCCC(=O)Cl TS16539 [2,0,0,0,0,0|1,0,1]=4 272 B5R0.1 CCCC(=O)N TS03561 [2,0,0,0,0,0|1,0,1]=4 273 B5R0.1 CCCC(=O)O TS03572 [2,0,0,0,0,0|0,0,1]=3 274 B5R0.1 CCCC(=O)O TS63934 [2,0,0,0,0,0|0,0,1]=3 275 B5R0.1 CCCC(=O)[O-] TS04184 [2,0,0,0,0,0|0,0,2]=4 276 B5R0.1 CCCC(=O)[O-] TS04232 [2,0,0,0,0,0|0,0,2]=4 277 B5R0.1 CCCC(=O)[O-] TS44539 [2,0,0,0,0,0|0,0,2]=4 278 B5R0.1 CCCC(=S)O TS04825 [2,0,0,0,0,0|0,1,1]=4 279 B5R0.1 CCNC(=O)C TS03563 [2,0,0,0,0,0|2,0,0]=4 280 B5R0.1 CCNC(=O)N TS03591 [2,0,0,0,0,0|2,0,0]=4 281 B5R0.1 CCOC(=O)C TS03585 [2,0,0,0,0,0|2,0,0]=4 282 B5R0.1 CCOC(=O)C TS03625 [2,0,0,0,0,0|2,0,0]=4 283 B5R0.1 CCOC(=O)C TS71827 [2,0,0,0,0,0|2,0,0]=4 284 B5R0.1 CCOC(=O)Cl TS56143 [2,0,0,0,0,0|2,0,0]=4 285 B5R0.1 CCOC(=O)N TS59479 [2,0,0,0,0,0|2,0,0]=4 286 B5R0.1 CN(C)CC=C TS56352 [2,0,0,0,0,0|1,0,1]=4 287 B5R0.1 CNCC(=O)O TS34582 [2,0,0,0,0,0|1,0,1]=4 288 B5R0.1 CNCC(=O)O TS36080 [2,0,0,0,0,0|1,0,1]=4 289 B5R0.1 COCC(=O)O TS03620 [2,0,0,0,0,0|1,0,1]=4 290 B5R0.1 C[C@H](CC=C)O TS03535 [2,0,0,0,0,0|1,0,1]=4 291 B5R0.1 C[SiH](C)CC=C TS03888 [2,0,0,0,0,0|0,1,1]=4 292 B5R0.2 C(C=CCCl)O TS31740 [2,0,0,0,0,0|1,0,1]=4 293 B5R0.2 C(C=CCO)O TS33234 [2,0,0,0,0,0|1,0,1]=4 294 B5R0.2 CC=CC=CC TS71681 [2,0,0,0,0,0|1,0,1]=4 295 B5R0.2 CC=CC=CC TS71684 [2,0,0,0,0,0|1,0,1]=4 296 B5R0.2 CCC=CC=C TS03467 [2,0,0,0,0,0|1,0,0]=3 297 B5R0.2 CCC=CC=O TS03498 [2,0,0,0,0,0|0,0,0]=2 298 B5R0.2 CCCC=NO TS03560 [2,0,0,0,0,0|1,0,1]=4 299 B5R0.2 CCCCC=O TS71764 [2,0,0,0,0,0|0,0,2]=4 300 B5R0.2 CCCOC=O TS03584 [2,0,0,0,0,0|1,0,1]=4 301 B5R0.2 CCOC=CBr TS40963 [2,0,0,0,0,0|2,0,0]=4 302 B5R0.2 CCOC=CC TS71751 [2,0,0,0,0,0|2,0,0]=4 303 B5R0.2 COC=CC=O TS71739 [2,0,0,0,0,0|1,0,0]=3 304 B7R0.2 CC(=CC(=O)C)NC TS04388 [1,1,0,0,0,0|2,0,0]=4 305 B7R0.2 CC(=CN(C)C)C=O TS32017 [1,1,0,0,0,0|1,0,0]=3 306 B7R0.2 CC(C)CC(=NO)C TS32168 [1,1,0,0,0,0|1,0,1]=4 307 B7R0.2 CC(C)NC(=NO)N TS04682 [1,1,0,0,0,0|2,0,0]=4 308 B7R0.2 CC(C)NC(=O)C=C TS32016 [1,1,0,0,0,0|2,0,0]=4 309 B7R0.2 CC(C)OC(=O)C=C TS32061 [1,1,0,0,0,0|2,0,0]=4 310 B7R0.2 CC(C)OC(=O)CO TS32323 [1,1,0,0,0,0|1,0,1]=4 311 B7R0.2 CCC(=O)CC(=O)C TS00653 [1,1,0,0,0,0|1,0,1]=4 312 B7R0.2 CCC(C)CC(=O)O TS04597 [1,1,0,0,0,0|0,0,2]=4 313 B7R0.2 CCC(CC(=O)O)N TS04672 [1,1,0,0,0,0|0,0,2]=4 314 B7R0.2 CCC(CC(=O)O)O TS32318 [1,1,0,0,0,0|0,0,2]=4 315 B7R0.2 CC[C@@H](C)CC(=O)O TS04583 [1,1,0,0,0,0|0,0,2]=4 316 B7R0.2 CC[C@@H](CC(=O)O)N TS32279 [1,1,0,0,0,0|0,0,2]=4 317 B7R0.2 CC[C@H](C)CC(=O)O TS04594 [1,1,0,0,0,0|0,0,2]=4 318 B7R0.2 CC[C@H](CC(=O)O)N TS04666 [1,1,0,0,0,0|0,0,2]=4 319 B7R0.3 C(C=CC(=O)CCl)N TS64929 [1,1,0,0,0,0|2,0,0]=4 320 B7R0.3 CCC#CC(=O)OC TS31922 [1,1,0,0,0,0|0,0,2]=4 321 B7R0.3 CCC(C)CC=CC TS31972 [1,1,0,0,0,0|1,0,1]=4 322 B7R0.3 CCC(C=CC=O)O TS04431 [1,1,0,0,0,0|1,0,0]=3 323 B7R0.3 CCC=CC(=O)OC TS56262 [1,1,0,0,0,0|0,0,0]=2 324 B7R0.3 CCC=CC(C)CC TS31968 [1,1,0,0,0,0|1,0,1]=4 325 B7R0.3 CCCCC(=O)OC TS32226 [1,1,0,0,0,0|0,0,2]=4 326 B7R0.3 CCCOC(=O)OC TS32321 [1,1,0,0,0,0|1,0,1]=4 327 B7R0.3 CCOC=C(C)C=O TS04427 [1,1,0,0,0,0|2,0,0]=4 328 B7R0.3 COC(=O)C=CC=C TS31908 [1,1,0,0,0,0|0,0,2]=4 329 B7R0.3 COC(=O)C=CC=O TS04424 [1,1,0,0,0,0|1,0,1]=4 330 B7R0.3 COC(=O)C=CCBr TS47660 [1,1,0,0,0,0|1,0,0]=3 331 B7R0.3 COC(=O)C=CCBr TS93086 [1,1,0,0,0,0|1,0,0]=3 332 B7R0.3 COC=CC(=O)OC TS32188 [1,1,0,0,0,0|1,0,0]=3 333 B7R0.4 B(C=CCCC)(O)O TS04408 [1,1,0,0,0,0|1,0,1]=4 334 B7R0.4 C(CCBr)CC(=O)O TS14721 [1,1,0,0,0,0|0,0,2]=4 335 B7R0.4 C(CCCl)CC(=O)O TS06138 [1,1,0,0,0,0|0,0,2]=4 336 B7R0.4 C(CCN)CC(=O)O TS04661 [1,1,0,0,0,0|0,0,2]=4 337 B7R0.4 C(CCN)CC(=O)O TS41314 [1,1,0,0,0,0|0,0,2]=4 338 B7R0.4 C(CCl)OCC(=O)O TS37248 [1,1,0,0,0,0|1,0,1]=4 339 B7R0.4 C(CNCC(=O)O)N TS32336 [1,1,0,0,0,0|1,0,1]=4 340 B7R0.4 CC(=CCOC=O)C TS04439 [1,1,0,0,0,0|0,0,2]=4 341 B7R0.4 CC(C)CCOC=O TS32212 [1,1,0,0,0,0|0,0,2]=4 342 B7R0.4 CC=CC=CC(=O)C TS31841 [1,1,0,0,0,0|1,0,1]=4 343 B7R0.4 CC=CC=CC(=O)O TS31914 [1,1,0,0,0,0|0,0,1]=3 344 B7R0.4 CC=CC=CC(=O)[O-] TS09910 [1,1,0,0,0,0|0,0,2]=4 345 B7R0.4 CC=CC=CC(=O)[O-] TS29798 [1,1,0,0,0,0|0,0,2]=4 346 B7R0.4 CC=CCCC(C)C TS31977 [1,1,0,0,0,0|1,0,1]=4 347 B7R0.4 CCC=CCC(=O)O TS04425 [1,1,0,0,0,0|0,0,0]=2 348 B7R0.4 CCC=CCC(C)C TS04361 [1,1,0,0,0,0|1,0,1]=4 349 B7R0.4 CCCC#CC(=O)O TS31912 [1,1,0,0,0,0|0,0,2]=4 350 B7R0.4 CCCC=CC(=O)C TS31936 [1,1,0,0,0,0|1,0,0]=3 351 B7R0.4 CCCC=CC(=O)O TS59547 [1,1,0,0,0,0|0,0,0]=2 352 B7R0.4 CCCC=CC(C)C TS04365 [1,1,0,0,0,0|1,0,1]=4 353 B7R0.4 CCCCCC(=O)O TS32204 [1,1,0,0,0,0|0,0,2]=4 354 B7R0.4 CCCNCC(=O)O TS04670 [1,1,0,0,0,0|0,0,2]=4 355 B7R0.4 CCCOCC(=O)O TS32314 [1,1,0,0,0,0|0,0,2]=4 356 B7R0.4 CCCSCC(=O)O TS05921 [1,1,0,0,0,0|0,0,2]=4 357 B7R0.4 CCOC=CC(=O)Cl TS05940 [1,1,0,0,0,0|1,0,0]=3 358 B7R0.4 CCOC=CC(=O)O TS32181 [1,1,0,0,0,0|0,0,0]=2 359 B7R0.4 CCOCCC(=O)O TS32325 [1,1,0,0,0,0|0,0,2]=4 360 B7R0.4 CNCCCC(=O)O TS41308 [1,1,0,0,0,0|0,0,2]=4 361 B7R0.5 CC=CC(C(C)C)O TS04483 [1,1,0,0,0,0|1,0,1]=4 362 B7R0.5 CCC=C(C)C(=O)O TS04448 [1,1,0,0,0,0|0,0,0]=2 363 B7R0.5 CCC=C(C)C(C)C TS31953 [1,1,0,0,0,0|1,0,1]=4 364 B7R0.5 CCC=C(C)C(C)O TS04482 [1,1,0,0,0,0|1,0,1]=4 365 B7R0.5 CCCC(=O)C(=O)C TS32062 [1,1,0,0,0,0|1,0,1]=4 366 B7R0.5 CCCC(=O)C(=O)O TS32183 [1,1,0,0,0,0|0,0,1]=3 367 B7R0.5 CCCC(=O)C(=O)[O-] TS06218 [1,1,0,0,0,0|0,0,2]=4 368 B7R0.5 CCCC(C(=O)O)Br TS14719 [1,1,0,0,0,0|0,0,2]=4 369 B7R0.5 CCCC(C(=O)O)N TS04663 [1,1,0,0,0,0|0,0,2]=4 370 B7R0.5 CCC[C@@H](C(=O)O)N TS93993 [1,1,0,0,0,0|0,0,2]=4 371 B7R0.5 CCC[C@H](C(=O)O)N TS04664 [1,1,0,0,0,0|0,0,2]=4 372 B7R0.5 CCOC(=O)C(=O)C TS01478 [1,1,0,0,0,0|2,0,0]=4 373 B7R0.5 CCOC(=O)C(=O)Cl TS01473 [1,1,0,0,0,0|2,0,0]=4 374 B7R0.5 CCOC(=O)C(=O)N TS32272 [1,1,0,0,0,0|2,0,0]=4 375 B7R0.5 CCOC(=S)C(=O)N TS01481 [1,1,0,0,0,0|2,0,0]=4 376 B7R0.8 CC(C)(C)C=CC=C TS39979 [1,1,0,0,0,0|1,0,0]=3 377 B7R0.8 CC=CCC(C)(C)C TS04360 [1,1,0,0,0,0|1,0,1]=4 378 B7R0.8 CCC=CC(C)(C)C TS04367 [1,1,0,0,0,0|1,0,1]=4 379 B7R0.8 CCC=CC(C)(C)C TS04368 [1,1,0,0,0,0|1,0,1]=4 380 B7R0.8 C[Si](C)(C)C=CCO TS05620 [1,1,0,0,0,0|0,1,1]=4 381 B7R0.8 C[Si](C)(C)C=CCO TS05622 [1,1,0,0,0,0|0,1,1]=4 382 B7R0.9 CC(=CC(C)(C)C)C TS31962 [0,1,0,0,1,0|2,0,0]=4 383 B7R0.9 CC(=O)CC(C)(C)C TS32105 [0,1,0,0,1,0|1,0,1]=4 384 B7R0.9 CC(=O)CC(C)(C)N TS23643 [0,1,0,0,1,0|1,0,1]=4 385 B7R0.9 CC(=O)CC(C)(C)O TS03121 [0,1,0,0,1,0|1,0,1]=4 386 B7R0.9 CC(=O)CC(C)(C)S TS02240 [0,1,0,0,1,0|1,0,1]=4 387 B7R0.9 CC(=O)NC(C)(C)C TS32162 [0,1,0,0,1,0|2,0,0]=4 388 B7R0.9 CC(=O)OC(C)(C)C TS33213 [0,1,0,0,1,0|2,0,0]=4 389 B7R0.9 CC(=O)SC(C)(C)C TS05772 [0,1,0,0,1,0|2,0,0]=4 390 B7R0.9 CC(C)(C)CC(=O)Cl TS65731 [0,1,0,0,1,0|1,0,1]=4 391 B7R0.9 CC(C)(C)CC(=O)O TS32207 [0,1,0,0,1,0|0,0,1]=3 392 B7R0.9 CC(C)(C)NC(=O)N TS04605 [0,1,0,0,1,0|2,0,0]=4 393 B7R0.9 CC(C)(C)OC(=O)N TS01702 [0,1,0,0,1,0|2,0,0]=4 394 B7R0.9 CC(C)(CC(=O)O)N TS65844 [0,1,0,0,1,0|0,0,1]=3 395 B7R0.9 CC(C)(CC(=O)O)O TS04710 [0,1,0,0,1,0|0,0,1]=3 396 B7R0.9 CC(C)OP(=O)(O)O TS44965 [0,1,0,0,1,0|2,0,0]=4 397 B7R0.9 C[N+](C)(C)CC(=O)O TS39821 [0,1,0,0,1,0|1,0,1]=4 398 B7R0.9 C[Si](C)(C)CC(=O)O TS05787 [0,1,0,0,1,0|0,1,1]=4 399 B7R0.16 CC(C(C(=O)O)Br)Br TS27396 [0,1,0,0,1,0|1,0,1]=4 400 B7R0.16 CC(C(C(=O)O)N)F TS04855 [0,1,0,0,1,0|1,0,1]=4 401 B7R0.16 CC(C(C(=O)O)N)N TS32333 [0,1,0,0,1,0|1,0,1]=4 402 B7R0.16 CC(C(C(=O)O)N)O TS32381 [0,1,0,0,1,0|1,0,1]=4 403 B7R0.16 CC(C)C(=C(C)C)C TS31980 [0,1,0,0,1,0|2,0,0]=4 404 B7R0.16 CC(C)C(=O)C(=O)[O-] TS30827 [0,1,0,0,1,0|0,0,1]=3 405 B7R0.16 CC(C)C(C(=O)Br)Br TS27078 [0,1,0,0,1,0|1,0,1]=4 406 B7R0.16 CC(C)C(C(=O)O)Br TS14725 [0,1,0,0,1,0|0,0,1]=3 407 B7R0.16 CC(C)C(C(=O)O)O TS04712 [0,1,0,0,1,0|0,0,1]=3 408 B7R0.16 CC(C)C(C)C(=O)O TS32220 [0,1,0,0,1,0|0,0,1]=3 409 B7R0.16 CC(C)[C@@H](C(=O)N)N TS41225 [0,1,0,0,1,0|1,0,1]=4 410 B7R0.16 CC(C)[C@@H](C(=O)N)N TS41227 [0,1,0,0,1,0|1,0,1]=4 411 B7R0.16 CC(C)[C@@H](C(=O)O)Br TS08097 [0,1,0,0,1,0|0,0,1]=3 412 B7R0.16 CC(C)[C@@H](C(=O)O)Cl TS37075 [0,1,0,0,1,0|0,0,1]=3 413 B7R0.16 CC(C)[C@@H](C(=O)O)N TS94390 [0,1,0,0,1,0|0,0,1]=3 414 B7R0.16 CC(C)[C@@H](C(=O)O)O TS32326 [0,1,0,0,1,0|0,0,1]=3 415 B7R0.16 CC(C)[C@H](C(=O)O)Br TS14723 [0,1,0,0,1,0|0,0,1]=3 416 B7R0.16 CC(C)[C@H](C(=O)O)Cl TS37074 [0,1,0,0,1,0|0,0,1]=3 417 B7R0.16 CC(C)[C@H](C(=O)O)N TS59535 [0,1,0,0,1,0|0,0,1]=3 418 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)N TS51239 [0,1,0,0,1,0|1,0,1]=4 419 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)O TS32386 [0,1,0,0,1,0|1,0,1]=4 420 B7R0.16 C[C@@H]([C@H](C(=O)O)N)N TS51241 [0,1,0,0,1,0|1,0,1]=4 421 B7R0.16 C[C@@H]([C@H](C(=O)O)N)O TS39862 [0,1,0,0,1,0|1,0,1]=4 422 B7R0.16 C[C@H]([C@@H](C(=O)O)N)N TS51240 [0,1,0,0,1,0|1,0,1]=4 423 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O TS74521 [0,1,0,0,1,0|1,0,1]=4 424 B9R0.1 CC(C)CC=CC(=O)OC TS37612 [0,1,0,0,0,1|0,0,0]=2 425 B9R0.1 CC(C)CCCC(=O)OC TS06994 [0,1,0,0,0,1|0,0,2]=4 426 B9R0.7 CC(C(=O)NCC(=O)O)Cl TS12104 [0,1,0,0,0,1|1,0,1]=4 427 B9R0.7 CC(C(=O)NCC(=O)O)N TS07184 [0,1,0,0,0,1|1,0,1]=4 428 B9R0.7 CC(C(=O)NCC(=O)O)S TS42588 [0,1,0,0,0,1|1,0,1]=4 429 B9R0.7 CC(C)CCC(C(=O)O)N TS07102 [0,1,0,0,0,1|0,0,2]=4 430 B9R0.7 CN(C)C(=O)CCC(=O)O TS40298 [0,1,0,0,0,1|1,0,1]=4 431 B9R0.7 CN(C)C(=S)SCC(=O)O TS47776 [0,1,0,0,0,1|1,0,1]=4 432 B9R0.7 C[C@H](C(=O)NCC(=O)O)N TS40382 [0,1,0,0,0,1|1,0,1]=4 433 B9R0.53 CC(C)CC(=O)CC(=O)C TS06714 [0,1,0,0,0,1|1,0,1]=4 434 B9R0.53 CC(C)C[C@@H](CC(=O)O)N TS40318 [0,1,0,0,0,1|0,0,2]=4 435 B9R0.53 CC(C)C[C@@H](CC(=O)O)N TS48165 [0,1,0,0,0,1|0,0,2]=4 436 B9R0.53 CC(C)OC(=O)C=C(C)N TS01510 [0,1,0,0,0,1|2,0,0]=4 437 B9R0.53 CC(C)OC(=O)CC(=O)C TS06935 [0,1,0,0,0,1|1,0,1]=4 438 B9R0.53 CC(C)SC(=O)C=C(C)C TS11047 [0,1,0,0,0,1|2,0,0]=4 439 B9R0.56 CC(=CC=NC(C)(C)C)C TS06398 [0,1,0,0,0,1|2,0,0]=4 440 B9R0.56 CC(C)(C)CCCC(=O)O TS40213 [0,1,0,0,0,1|0,0,2]=4 441 B9R0.56 CC(C)(C)OCCC(=O)O TS40415 [0,1,0,0,0,1|0,0,2]=4 442 B9R0.21 COC(=O)C=CC(F)(F)F TS10375 [0,2,0,0,0,0|2,0,0]=4 443 B9R0.23 CC(C)CC(C(=O)OC)N TS48158 [0,2,0,0,0,0|0,0,2]=4 444 B9R0.23 CC(C)C[C@@H](C(=O)OC)N TS48150 [0,2,0,0,0,0|0,0,2]=4 445 B9R0.23 CC(C)C[C@H](C(=O)OC)N TS48153 [0,2,0,0,0,0|0,0,2]=4 446 B9R0.23 CC[C@H](C)[C@@H](CC(=O)O)N TS48155 [0,2,0,0,0,0|0,0,2]=4 447 B9R0.24 COC(=O)C=CC(=O)OC TS06931 [0,2,0,0,0,0|1,0,1]=4 448 B9R0.24 COC(=O)C=CC(=O)OC TS33235 [0,2,0,0,0,0|1,0,1]=4 449 B9R0.42 CC(C(=O)CC(=O)OC)Br TS43586 [0,2,0,0,0,0|1,0,1]=4 450 B9R0.42 CC(C)C(=O)CC(=O)OC TS06942 [0,2,0,0,0,0|0,0,1]=3 451 B9R0.42 CCC(C)CC(C)C(=O)O TS06984 [0,2,0,0,0,0|0,0,2]=4 452 B9R0.48 CCNC(=O)C=CC(=O)O TS40065 [0,2,0,0,0,0|1,0,1]=4 453 B9R0.48 CCOC(=O)C=CC(=O)O TS06928 [0,2,0,0,0,0|1,0,1]=4 454 B9R0.48 CCOC(=O)C=CN(C)C TS08503 [0,2,0,0,0,0|1,0,0]=3 455 B9R0.48 CCOC(=O)CCC(C)C TS06969 [0,2,0,0,0,0|0,0,2]=4 456 B9R0.64 CCC(C)(C)CCC(=O)O TS40207 [0,2,0,0,0,0|0,0,2]=4 457 B9R0.10 CC(=CC(=O)O)C(F)(F)F TS10374 [0,2,0,0,0,0|2,0,0]=4 458 B9R0.10 CC(C)(C)C(CC(=O)O)N TS07108 [0,2,0,0,0,0|0,0,2]=4 459 B9R0.10 CC(C)(C)[C@@H](CC(=O)O)N TS40323 [0,2,0,0,0,0|0,0,2]=4 460 B9R0.10 CC(CC(=O)O)C(C)(C)C TS40211 [0,2,0,0,0,0|0,0,2]=4 461 B9R0.11 CC(C)CC(C)(C(=O)O)N TS40321 [0,2,0,0,0,0|0,0,2]=4 462 B9R0.11 CC(C)C[C@@](C)(C(=O)O)N TS40326 [0,2,0,0,0,0|0,0,2]=4 463 B9R0.39 CC(C)CC(C(=O)O)NC TS40324 [0,2,0,0,0,0|0,0,2]=4 464 B9R0.39 CC(C)C[C@@H](C(=O)O)NC TS07105 [0,2,0,0,0,0|0,0,2]=4 465 B9R0.57 CC(C)(C)CC(=O)C(=O)O TS06947 [0,2,0,0,0,0|0,0,1]=3 466 B9R0.57 CC(C)(C)CC(C(=O)O)N TS40315 [0,2,0,0,0,0|0,0,2]=4 467 B9R0.79 CC(C)[C@@H]([C@@H](C(=O)O)N)O TS40512 [0,2,0,0,0,0|0,0,2]=4 468 B9R0.79 CC(C)[C@@H]([C@H](C(=O)O)N)O TS40515 [0,2,0,0,0,0|0,0,2]=4 469 B9R0.79 CC(C)[C@H]([C@@H](C(=O)O)N)O TS59849 [0,2,0,0,0,0|0,0,2]=4 470 B9R0.79 CC(C)[C@H]([C@H](C(=O)O)N)O TS07319 [0,2,0,0,0,0|0,0,2]=4 471 B7R1.2 C1=CC(=O)OC1=O TS03751 [1,0,0,1,0,0|1,0,1]=4 472 B7R1.2 C1[C@H](C=CC1=O)O TS03770 [1,0,0,1,0,0|1,0,0]=3 473 B7R1.2 C1[C@H](C=C[C@H]1O)O TS31496 [1,0,0,1,0,0|1,0,1]=4 474 B7R1.2 CC1=CCC(=O)O1 TS03764 [1,0,0,1,0,0|0,0,2]=4 475 B7R1.2 CC1COC(=O)O1 TS08062 [1,0,0,1,0,0|1,0,1]=4 476 B7R1.2 CC1COC(=O)O1 TS93060 [1,0,0,1,0,0|1,0,1]=4 477 B7R1.2 C[C@@H]1CCC(=O)O1 TS31495 [1,0,0,1,0,0|0,0,2]=4 478 B7R1.2 C[C@H]1COC(=O)O1 TS94519 [1,0,0,1,0,0|1,0,1]=4 479 B7R1.2 Cc1ccc(o1)C TS31370 [1,0,0,1,0,0|1,0,1]=4 480 B7R1.3 C1CC=CC(=O)C1 TS39840 [1,0,0,1,0,0|1,0,0]=3 481 B7R1.3 C1CC=CC(C1)O TS59964 [1,0,0,1,0,0|1,0,1]=4 482 B7R1.3 C1CCOC(=O)C1 TS01892 [1,0,0,1,0,0|0,0,2]=4 483 B7R1.3 C1COC(=O)C=C1 TS03767 [1,0,0,1,0,0|0,0,0]=2 484 B7R1.3 C1COC(=O)CO1 TS31576 [1,0,0,1,0,0|1,0,1]=4 485 B7R1.3 C1COC(=O)OC1 TS31584 [1,0,0,1,0,0|1,0,1]=4 486 B7R1.3 CC1CC=CC=C1 TS03676 [1,0,0,1,0,0|1,0,0]=3 487 B7R1.3 c1ccoc(=O)c1 TS03711 [1,0,0,1,0,0|0,0,2]=4 488 B7R1.18 C1CC(C1)C(=O)O TS22946 [1,0,0,1,0,0|0,0,2]=4 489 B7R1.18 C1CNC1C(=O)O TS31540 [1,0,0,1,0,0|1,0,1]=4 490 B7R1.18 C1CNC1C(=O)O TS86021 [1,0,0,1,0,0|1,0,1]=4 491 B7R1.18 C1CN[C@@H]1C(=O)O TS08096 [1,0,0,1,0,0|1,0,1]=4 492 B7R1.18 C1CN[C@@H]1C(=O)O TS37132 [1,0,0,1,0,0|1,0,1]=4 493 B7R1.18 C1CN[C@H]1C(=O)O TS01418 [1,0,0,1,0,0|1,0,1]=4 494 B7R1.18 C1COC1C(=O)O TS32718 [1,0,0,1,0,0|1,0,1]=4 495 B7R1.20 C1CC1CC(=O)O TS55836 [1,0,0,1,0,0|0,0,2]=4 496 B9R1.35 C1[C@@H](C=C[C@@H]1N)C(=O)O TS11765 [0,0,0,1,0,1|1,0,0]=3 497 B9R1.35 C1[C@@H](C=C[C@@H]1N)C(=O)O TS36219 [0,0,0,1,0,1|1,0,0]=3 498 B9R1.35 C1[C@H](C=C[C@@H]1N)C(=O)O TS36226 [0,0,0,1,0,1|1,0,0]=3 499 B9R1.35 C1[C@H](C=C[C@H]1N)C(=O)O TS08776 [0,0,0,1,0,1|1,0,0]=3 500 B9R1.35 C1[C@H](C=C[C@H]1N)C(=O)O TS11766 [0,0,0,1,0,1|1,0,0]=3 501 B9R1.35 CC(C)c1csc(n1)N TS37626 [0,0,0,1,0,1|2,0,0]=4 502 B9R1.35 CC(C)c1n[nH]c(=O)o1 TS05317 [0,0,0,1,0,1|1,0,0]=3 503 B9R1.35 CC(C)c1nc(=O)[nH]o1 TS36283 [0,0,0,1,0,1|2,0,0]=4 504 B9R1.35 CC(C)c1nc(cs1)Br TS38926 [0,0,0,1,0,1|2,0,0]=4 505 B9R1.35 CC(C)c1nnc(o1)N TS87396 [0,0,0,1,0,1|2,0,0]=4 506 B9R1.35 C[C@@H]1C[C@@H](NC1)C(=O)O TS05455 [0,0,0,1,0,1|0,0,2]=4 507 B9R1.35 C[C@H]1C[C@H](NC1)C(=O)O TS36399 [0,0,0,1,0,1|0,0,2]=4 508 B9R1.35 Cc1cc([nH]c1)C(=O)O TS05086 [0,0,0,1,0,1|0,0,2]=4 509 B9R1.35 Cc1cc(cs1)C(=O)O TS86569 [0,0,0,1,0,1|0,0,2]=4 510 B9R1.35 Cc1cc(sc1)C(=O)O TS37578 [0,0,0,1,0,1|0,0,2]=4 511 B9R1.35 Cc1ccc([nH]1)C(=O)O TS05087 [0,0,0,1,0,1|1,0,1]=4 512 B9R1.35 Cc1ccc(o1)C(=O)O TS39783 [0,0,0,1,0,1|1,0,1]=4 513 B9R1.35 Cc1ccc(s1)C(=O)O TS55485 [0,0,0,1,0,1|1,0,1]=4 514 B9R1.35 Cc1cnc(s1)C(=O)O TS55483 [0,0,0,1,0,1|1,0,1]=4 515 B9R1.35 Cc1csc(n1)C(=O)O TS71242 [0,0,0,1,0,1|1,0,1]=4 516 B9R1.35 Cc1csc(n1)C(C)C TS06617 [0,0,0,1,0,1|2,0,0]=4 517 B9R1.35 Cc1nc(co1)C(=O)O TS05235 [0,0,0,1,0,1|1,0,1]=4 518 B9R1.35 Cc1nc(cs1)C(=O)O TS46423 [0,0,0,1,0,1|1,0,1]=4 519 B9R1.35 Cc1ncc(s1)C(=O)O TS55463 [0,0,0,1,0,1|1,0,1]=4 520 B9R1.35 Cc1ncc(s1)C(=O)O TS60684 [0,0,0,1,0,1|1,0,1]=4 521 B9R1.35 Cn1cc(cn1)C(=O)O TS00049 [0,0,0,1,0,1|1,0,1]=4 522 B9R1.35 Cn1cc(nc1)C(=O)O TS00491 [0,0,0,1,0,1|1,0,1]=4 523 B9R1.35 Cn1ccc(n1)C(=O)O TS17342 [0,0,0,1,0,1|2,0,0]=4 524 B9R1.35 Cn1ccc(n1)C(=O)O TS90252 [0,0,0,1,0,1|2,0,0]=4 525 B9R1.10 CC1(CCC(=O)C=C1)C TS02215 [0,1,0,1,0,0|1,0,0]=3 526 B9R1.10 CC1(COC(=O)OC1)C TS05528 [0,1,0,1,0,0|1,0,1]=4 527 B9R1.10 CC1(OCC(=O)CO1)C TS34634 [0,1,0,1,0,0|1,0,1]=4 528 B9R1.69 CC1CNC(=O)NC1=O TS36286 [0,1,0,1,0,0|2,0,0]=4 529 B9R1.69 Cc1ccc(cc1C)O TS00123 [0,1,0,1,0,0|1,0,1]=4 530 B9R1.95 C1C(CC1C(=O)O)CN TS91980 [0,1,0,1,0,0|0,0,2]=4 531 B9R1.95 C1C(CC1C(=O)O)CO TS85681 [0,1,0,1,0,0|0,0,2]=4 532 B9R1.95 COC1CC(C1)C(=O)O TS87019 [0,1,0,1,0,0|0,0,2]=4 533 B9R1.95 CO[C@H]1C[C@@H](C1)C(=O)O TS92359 [0,1,0,1,0,0|0,0,2]=4 534 B9R1.95 CO[C@H]1C[C@H](C1)C(=O)O TS87240 [0,1,0,1,0,0|0,0,2]=4 535 B9R1.138 CC1(COC(=O)C1O)C TS36471 [0,1,0,1,0,0|1,0,1]=4 536 B9R1.138 CC1(COC(=O)[C@@H]1O)C TS05534 [0,1,0,1,0,0|1,0,1]=4 537 B9R1.138 CC1(COC(=O)[C@H]1O)C TS46639 [0,1,0,1,0,0|1,0,1]=4 538 B9R1.36 CC1C(=O)OC(S1)(C)C TS40452 [0,1,0,1,0,0|1,0,1]=4 539 B9R1.38 CC1(C(=O)NC(=O)N1)C TS36284 [0,1,0,1,0,0|2,0,0]=4 540 B9R1.38 CC1(C(=O)NC(=O)O1)C TS36393 [0,1,0,1,0,0|1,0,0]=3 541 B9R1.38 CC1(CC(=O)OC1=C)C TS36116 [0,1,0,1,0,0|2,0,0]=4 542 B9R1.38 CC1(CC(=O)OC1=O)C TS36281 [0,1,0,1,0,0|2,0,0]=4 543 B9R1.112 C1CC1CC(C(=O)O)N TS05457 [0,1,0,1,0,0|0,0,2]=4 544 B9R1.112 C1CC1C[C@@H](C(=O)O)N TS02288 [0,1,0,1,0,0|0,0,2]=4 545 B9R1.112 C1CC1C[C@@H](C(=O)O)N TS42976 [0,1,0,1,0,0|0,0,2]=4 546 B9R1.112 C1CC1C[C@H](C(=O)O)N TS36407 [0,1,0,1,0,0|0,0,2]=4 547 B9R1.137 CC(=O)CC(=O)C1CC1 TS36126 [0,1,0,1,0,0|1,0,1]=4 548 B9R1.164 CC1(CC(=C1)C(=O)O)C TS87565 [0,1,0,1,0,0|0,0,0]=2 549 B9R1.164 CC1(CC(C1)C(=O)O)C TS36298 [0,1,0,1,0,0|0,0,2]=4 550 B9R1.164 CC1(CC(C1)C(=O)O)O TS86794 [0,1,0,1,0,0|0,0,2]=4 551 B9R1.164 C[C@]1(C[C@@H](C1)C(=O)O)O TS92176 [0,1,0,1,0,0|0,0,2]=4 552 B9R1.164 C[C@]1(C[C@H](C1)C(=O)O)O TS91859 [0,1,0,1,0,0|0,0,2]=4 553 B9R2.143 C1CC12CC2C(=O)O TS88031 [0,0,0,2,0,0|0,0,2]=4 554 B5R0.5 B(C(C)C)(O)O TS56191 [0,0,0,0,2,0|1,0,1]=4 555 B5R0.5 C(C(=O)O)(Br)Br TS22308 [0,0,0,0,2,0|2,0,0]=4 556 B5R0.5 C(C(=O)O)(Cl)Br TS45685 [0,0,0,0,2,0|2,0,0]=4 557 B5R0.5 C(C(=O)O)(F)Cl TS31986 [0,0,0,0,2,0|2,0,0]=4 558 B5R0.5 C(C(=O)O)(F)F TS01438 [0,0,0,0,2,0|2,0,0]=4 559 B5R0.5 CC(=C)C(=O)O TS56224 [0,0,0,0,2,0|0,0,2]=4 560 B5R0.5 CC(=O)C(=O)O TS71795 [0,0,0,0,2,0|1,0,1]=4 561 B5R0.5 CC(=O)N(C)C TS03557 [0,0,0,0,2,0|2,0,0]=4 562 B5R0.5 CC(C(=O)Br)Br TS93904 [0,0,0,0,2,0|2,0,0]=4 563 B5R0.5 CC(C(=O)C)Br TS40972 [0,0,0,0,2,0|2,0,0]=4 564 B5R0.5 CC(C(=O)C)Cl TS31738 [0,0,0,0,2,0|2,0,0]=4 565 B5R0.5 CC(C(=O)C)F TS71828 [0,0,0,0,2,0|2,0,0]=4 566 B5R0.5 CC(C(=O)C)O TS03581 [0,0,0,0,2,0|2,0,0]=4 567 B5R0.5 CC(C(=O)C)S TS60015 [0,0,0,0,2,0|2,0,0]=4 568 B5R0.5 CC(C(=O)Cl)Br TS45375 [0,0,0,0,2,0|2,0,0]=4 569 B5R0.5 CC(C(=O)Cl)Cl TS36199 [0,0,0,0,2,0|2,0,0]=4 570 B5R0.5 CC(C(=O)N)Br TS10108 [0,0,0,0,2,0|2,0,0]=4 571 B5R0.5 CC(C(=O)N)Cl TS04116 [0,0,0,0,2,0|2,0,0]=4 572 B5R0.5 CC(C(=O)N)O TS71825 [0,0,0,0,2,0|2,0,0]=4 573 B5R0.5 CC(C(=O)O)Br TS10263 [0,0,0,0,2,0|1,0,0]=3 574 B5R0.5 CC(C(=O)O)Br TS41327 [0,0,0,0,2,0|1,0,0]=3 575 B5R0.5 CC(C(=O)O)Cl TS04158 [0,0,0,0,2,0|1,0,0]=3 576 B5R0.5 CC(C(=O)O)F TS02005 [0,0,0,0,2,0|1,0,0]=3 577 B5R0.5 CC(C(=O)O)N TS71826 [0,0,0,0,2,0|1,0,0]=3 578 B5R0.5 CC(C(=O)O)O TS03619 [0,0,0,0,2,0|1,0,0]=3 579 B5R0.5 CC(C(=O)O)O TS69796 [0,0,0,0,2,0|1,0,0]=3 580 B5R0.5 CC(C(=O)O)S TS04090 [0,0,0,0,2,0|1,0,0]=3 581 B5R0.5 CC(C(=O)[O-])O TS04267 [0,0,0,0,2,0|1,0,1]=4 582 B5R0.5 CC(C(=O)[O-])O TS21805 [0,0,0,0,2,0|1,0,1]=4 583 B5R0.5 CC(C(=O)[O-])O TS25875 [0,0,0,0,2,0|1,0,1]=4 584 B5R0.5 CC(C(=O)[O-])O TS49421 [0,0,0,0,2,0|1,0,1]=4 585 B5R0.5 CC(C(=O)[O-])O TS53785 [0,0,0,0,2,0|1,0,1]=4 586 B5R0.5 CC(C(=O)[O-])O TS60724 [0,0,0,0,2,0|1,0,1]=4 587 B5R0.5 CC(C(=O)[O-])O TS67922 [0,0,0,0,2,0|1,0,1]=4 588 B5R0.5 CC(C(=O)[O-])O TS82339 [0,0,0,0,2,0|1,0,1]=4 589 B5R0.5 CC(C(=O)[O-])O TS93633 [0,0,0,0,2,0|1,0,1]=4 590 B5R0.5 CC(C(=O)[O-])O TS94684 [0,0,0,0,2,0|1,0,1]=4 591 B5R0.5 CC(C(=O)[O-])O TS94690 [0,0,0,0,2,0|1,0,1]=4 592 B5R0.5 CC(C)C(=C)C TS71720 [0,0,0,0,2,0|2,0,0]=4 593 B5R0.5 CC(C)C(=N)N TS03540 [0,0,0,0,2,0|2,0,0]=4 594 B5R0.5 CC(C)C(=N)N TS32540 [0,0,0,0,2,0|2,0,0]=4 595 B5R0.5 CC(C)C(=O)Br TS40967 [0,0,0,0,2,0|1,0,0]=3 596 B5R0.5 CC(C)C(=O)C TS39716 [0,0,0,0,2,0|1,0,0]=3 597 B5R0.5 CC(C)C(=O)Cl TS31739 [0,0,0,0,2,0|1,0,0]=3 598 B5R0.5 CC(C)C(=O)F TS71829 [0,0,0,0,2,0|1,0,0]=3 599 B5R0.5 CC(C)C(=O)N TS01506 [0,0,0,0,2,0|1,0,0]=3 600 B5R0.5 CC(C)C(=O)O TS85221 [0,0,0,0,2,0|0,0,0]=2 601 B5R0.5 CC(C)C(=O)[O-] TS03660 [0,0,0,0,2,0|0,0,1]=3 602 B5R0.5 CC(C)C(=O)[O-] TS04185 [0,0,0,0,2,0|0,0,1]=3 603 B5R0.5 CC(C)C(=O)[O-] TS36146 [0,0,0,0,2,0|0,0,1]=3 604 B5R0.5 CC(C)C(=O)[O-] TS44540 [0,0,0,0,2,0|0,0,1]=3 605 B5R0.5 CC(C)C(C)O TS03594 [0,0,0,0,2,0|1,0,1]=4 606 B5R0.5 CC(C)[N+](=O)[O-] TS00110 [0,0,0,0,2,0|1,0,1]=4 607 B5R0.5 CN(C)C(=O)Cl TS04117 [0,0,0,0,2,0|2,0,0]=4 608 B5R0.5 CN(C)C(=O)N TS03592 [0,0,0,0,2,0|2,0,0]=4 609 B5R0.5 CN(C)C(=O)O TS05907 [0,0,0,0,2,0|1,0,0]=3 610 B5R0.5 C[C@@H](C(=O)N)N TS01517 [0,0,0,0,2,0|2,0,0]=4 611 B5R0.5 C[C@@H](C(=O)N)N TS03590 [0,0,0,0,2,0|2,0,0]=4 612 B5R0.5 C[C@@H](C(=O)N)O TS59860 [0,0,0,0,2,0|2,0,0]=4 613 B5R0.5 C[C@@H](C(=O)O)Br TS10265 [0,0,0,0,2,0|1,0,0]=3 614 B5R0.5 C[C@@H](C(=O)O)Cl TS47157 [0,0,0,0,2,0|1,0,0]=3 615 B5R0.5 C[C@@H](C(=O)O)N TS01516 [0,0,0,0,2,0|1,0,0]=3 616 B5R0.5 C[C@@H](C(=O)O)N TS03624 [0,0,0,0,2,0|1,0,0]=3 617 B5R0.5 C[C@@H](C(=O)O)O TS39672 [0,0,0,0,2,0|1,0,0]=3 618 B5R0.5 C[C@@H](C(=O)[O-])O TS04266 [0,0,0,0,2,0|1,0,1]=4 619 B5R0.5 C[C@@H](C(=O)[O-])O TS05332 [0,0,0,0,2,0|1,0,1]=4 620 B5R0.5 C[C@@H](C(=O)[O-])O TS28972 [0,0,0,0,2,0|1,0,1]=4 621 B5R0.5 C[C@H](C(=O)Cl)Cl TS94778 [0,0,0,0,2,0|2,0,0]=4 622 B5R0.5 C[C@H](C(=O)N)N TS46606 [0,0,0,0,2,0|2,0,0]=4 623 B5R0.5 C[C@H](C(=O)N)N TS60179 [0,0,0,0,2,0|2,0,0]=4 624 B5R0.5 C[C@H](C(=O)N)O TS71820 [0,0,0,0,2,0|2,0,0]=4 625 B5R0.5 C[C@H](C(=O)O)Br TS10264 [0,0,0,0,2,0|1,0,0]=3 626 B5R0.5 C[C@H](C(=O)O)O TS03621 [0,0,0,0,2,0|1,0,0]=3 627 B5R0.5 C[C@H](C(=O)[O-])O TS03708 [0,0,0,0,2,0|1,0,1]=4 628 B9R0.55 CC(C)CCCCC(=O)O TS65177 [0,0,0,0,0,2|0,0,2]=4