0 B7R0.4 B(C=CCCC)(O)O TS04408 [0,0,0,0,0,0|1,0,3]=4 1 B7R0.4 C=CCCCC(=O)O TS04449 [0,0,0,0,0,0|0,0,4]=4 2 B7R0.4 C=CCNCC(=O)O TS41063 [0,0,0,0,0,0|1,0,3]=4 3 B7R0.4 CC(=O)OC=CC=C TS31913 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.4 CC=CC=CC(=O)C TS31841 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.4 CC=CC=CC(=O)O TS31914 [0,0,0,0,0,0|0,0,0]=0 6 B7R0.4 CC=CC=CC(=O)[O-] TS09910 [0,0,0,0,0,0|0,0,1]=1 7 B7R0.4 CC=CC=CC(=O)[O-] TS29798 [0,0,0,0,0,0|0,0,1]=1 8 B7R0.4 CC=CCCC(=C)C TS04225 [0,0,0,0,0,0|2,0,2]=4 9 B7R0.4 CCC=CCC(=O)O TS04425 [0,0,0,0,0,0|0,0,2]=2 10 B7R0.4 CCCC#CC(=O)O TS31912 [0,0,0,0,0,0|0,0,4]=4 11 B7R0.4 CCCC=CC(=O)C TS31936 [0,0,0,0,0,0|1,0,2]=3 12 B7R0.4 CCCC=CC(=O)O TS59547 [0,0,0,0,0,0|0,0,2]=2 13 B7R0.4 CCCCCC(=O)O TS32204 [0,0,0,0,0,0|0,0,4]=4 14 B7R0.4 CCCNCC(=O)O TS04670 [0,0,0,0,0,0|1,0,3]=4 15 B7R0.4 CCCOCC(=O)O TS32314 [0,0,0,0,0,0|1,0,3]=4 16 B7R0.4 CCCSCC(=O)O TS05921 [0,0,0,0,0,0|1,0,3]=4 17 B7R0.4 CCOC=CC(=O)Cl TS05940 [0,0,0,0,0,0|2,0,1]=3 18 B7R0.4 CCOC=CC(=O)O TS32181 [0,0,0,0,0,0|1,0,1]=2 19 B7R0.4 CCOCCC(=O)O TS32325 [0,0,0,0,0,0|1,0,3]=4 20 B7R0.4 CNCCCC(=O)O TS41308 [0,0,0,0,0,0|1,0,3]=4 21 B6R0.4 C(C(=O)O)NC=O TS31630 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.4 C(C=CC(=O)O)Br TS42842 [1,0,0,0,0,0|1,0,1]=3 23 B6R0.4 C(C=CC(=O)O)O TS31577 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.4 C(CC(=O)O)C=O TS31586 [1,0,0,0,0,0|1,0,2]=4 25 B6R0.4 C=CC=CC(=O)O TS03760 [1,0,0,0,0,0|0,0,0]=1 26 B6R0.4 C=CCCC(=O)Cl TS71274 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.4 C=CCCC(=O)O TS31497 [1,0,0,0,0,0|0,0,2]=3 28 B6R0.4 C=CCNC(=O)N TS03854 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.4 C=CCOC(=O)Cl TS33219 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.4 C=CCOC(=O)N TS31538 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.4 C=CCSC(=O)Cl TS06139 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.4 CC(=CCC=C)C TS03719 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.4 CC(=O)C=COC TS03850 [1,0,0,0,0,0|2,0,0]=3 34 B6R0.4 CC(=O)CCC=C TS31440 [1,0,0,0,0,0|1,0,2]=4 35 B6R0.4 CC(=O)OCC=C TS03845 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.4 CC(C)C=CC=C TS31391 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.4 CC=NNC(=O)N TS31550 [1,0,0,0,0,0|3,0,0]=4 38 B6R0.4 CCC#CC(=O)O TS03759 [1,0,0,0,0,0|0,0,3]=4 39 B6R0.4 CCC=CC(=O)C TS31424 [1,0,0,0,0,0|1,0,1]=3 40 B6R0.4 CCC=CC(=O)O TS03448 [1,0,0,0,0,0|0,0,1]=2 41 B6R0.4 CCC=CC(=O)O TS31503 [1,0,0,0,0,0|0,0,1]=2 42 B6R0.4 CCCCC(=O)O TS03958 [1,0,0,0,0,0|0,0,3]=4 43 B6R0.4 CCNCC(=O)O TS01936 [1,0,0,0,0,0|1,0,2]=4 44 B6R0.4 CCOCC(=O)O TS16814 [1,0,0,0,0,0|1,0,2]=4 45 B6R0.4 CCSCC(=O)O TS04822 [1,0,0,0,0,0|1,0,2]=4 46 B6R0.4 CNCCC(=O)O TS03990 [1,0,0,0,0,0|1,0,2]=4 47 B6R0.4 COCCC(=O)O TS31660 [1,0,0,0,0,0|1,0,2]=4 48 B6R0.6 C(=CC=O)C=CBr TS11348 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.6 CC=CC=CC#N TS71880 [1,0,0,0,0,0|1,0,1]=3 50 B6R0.6 CC=CC=CC=O TS31368 [1,0,0,0,0,0|0,0,0]=1 51 B6R0.6 CC=CC=CCO TS31427 [1,0,0,0,0,0|0,0,1]=2 52 B6R0.6 CC=CCCCO TS31509 [1,0,0,0,0,0|0,0,3]=4 53 B6R0.6 CC=CCCCO TS31521 [1,0,0,0,0,0|0,0,3]=4 54 B6R0.6 CCC=CCC=O TS31443 [1,0,0,0,0,0|0,0,2]=3 55 B6R0.6 CCC=CCCO TS31511 [1,0,0,0,0,0|0,0,3]=4 56 B6R0.6 CCC=CCCO TS31515 [1,0,0,0,0,0|0,0,3]=4 57 B6R0.6 CCCC=CC=O TS31421 [1,0,0,0,0,0|0,0,2]=3 58 B6R0.6 CCCC=CC=O TS31438 [1,0,0,0,0,0|0,0,2]=3 59 B6R0.6 CCCC=CC=O TS31444 [1,0,0,0,0,0|0,0,2]=3 60 B6R0.6 CCCC=CCO TS03865 [1,0,0,0,0,0|0,0,3]=4 61 B8R0.5 CCCC(=CC(=O)O)C TS36312 [0,1,0,0,0,0|0,0,2]=3 62 B8R0.5 CCNC(=CC(=O)C)C TS05283 [0,1,0,0,0,0|2,0,1]=4 63 B8R0.5 CCOC(=O)CC(=O)O TS39886 [0,1,0,0,0,0|1,0,2]=4 64 B8R0.6 CC=CC=CC(=O)NO TS36227 [0,1,0,0,0,0|0,0,0]=1 65 B8R0.6 CC=CC=CC(=O)OC TS05163 [0,1,0,0,0,0|0,0,0]=1 66 B8R0.6 CCCC=CC(=O)OC TS36302 [0,1,0,0,0,0|0,0,2]=3 67 B8R0.7 C(=CSC=NN)C(=O)O TS62002 [0,1,0,0,0,0|2,0,0]=3 68 B8R0.7 CC=CCNCC(=O)O TS36417 [0,1,0,0,0,0|0,0,2]=3 69 B8R0.7 CCCC=CCC(=O)O TS36290 [0,1,0,0,0,0|0,0,2]=3 70 B8R0.7 CCCCC=CC(=O)C TS05179 [0,1,0,0,0,0|1,0,2]=4 71 B8R0.7 CCCCC=CC(=O)Cl TS07286 [0,1,0,0,0,0|1,0,2]=4 72 B8R0.7 CCCCC=CC(=O)O TS05335 [0,1,0,0,0,0|0,0,2]=3 73 B8R0.8 CCCC=C(C)C(=O)O TS36301 [0,1,0,0,0,0|0,0,2]=3 74 B8R0.9 CC(=O)C=CC(=O)OC TS36270 [0,1,0,0,0,0|2,0,0]=3 75 B8R0.9 CNC(=O)C=CC(=O)O TS05434 [0,1,0,0,0,0|1,0,0]=2 76 B8R0.9 CNC(=O)CCC(=O)O TS05642 [0,1,0,0,0,0|1,0,2]=4 77 B8R0.9 COC(=O)C=CC(=O)[O-] TS36456 [0,1,0,0,0,0|1,0,1]=3 78 B8R0.28 C(C=CC(=O)O)C(=O)O TS36453 [0,1,0,0,0,0|1,0,1]=3 79 B8R0.28 CC(=C)CC=CC(=C)C TS32532 [0,1,0,0,0,0|2,0,1]=4 80 B8R0.28 CC(=CC=CC(=O)C)C TS35999 [0,1,0,0,0,0|1,0,0]=2 81 B8R0.28 CC(=CCCC(=O)C)C TS36151 [0,1,0,0,0,0|1,0,2]=4 82 B8R0.28 CC(=CCOC(=O)C)C TS05349 [0,1,0,0,0,0|2,0,1]=4 83 B8R0.28 CC(=NOCC(=O)O)C TS05640 [0,1,0,0,0,0|2,0,1]=4 84 B8R0.28 CC(=O)CC=CC(=O)O TS36269 [0,1,0,0,0,0|0,0,1]=2 85 B8R0.28 CC(=O)CCCC(=O)O TS36468 [0,1,0,0,0,0|0,0,3]=4 86 B8R0.28 CC(=O)NCCC(=O)O TS05634 [0,1,0,0,0,0|1,0,2]=4 87 B8R0.28 CC(C)CC=CC(=O)C TS05196 [0,1,0,0,0,0|1,0,2]=4 88 B8R0.28 CN(C)CC=CC(=O)O TS01732 [0,1,0,0,0,0|1,0,1]=3 89 B8R1.1 C1=CC(=O)O[C@@H]1CO TS32034 [0,0,0,1,0,0|1,0,2]=4 90 B8R1.1 C1=CC(=O)O[C@H]1CO TS32043 [0,0,0,1,0,0|1,0,2]=4 91 B8R1.1 CCc1ccc(s1)C TS36173 [0,0,0,1,0,0|1,1,1]=4 92 B8R1.1 Cc1ccc(o1)C=O TS29447 [0,0,0,1,0,0|2,0,0]=3 93 B8R1.1 Cc1ccc(o1)CBr TS13614 [0,0,0,1,0,0|2,0,1]=4 94 B8R1.1 Cc1ccc(o1)CN TS31873 [0,0,0,1,0,0|2,0,1]=4 95 B8R1.1 Cc1ccc(o1)CO TS39784 [0,0,0,1,0,0|2,0,1]=4 96 B8R1.1 Cc1ccc(s1)C=O TS01147 [0,0,0,1,0,0|2,1,0]=4 97 B8R1.1 Cc1ncc(o1)C=O TS02441 [0,0,0,1,0,0|3,0,0]=4 98 B8R1.1 c1cc(oc1C=O)Br TS71428 [0,0,0,1,0,0|2,0,0]=3 99 B8R1.1 c1cc(oc1C=O)I TS50041 [0,0,0,1,0,0|2,0,0]=3 100 B8R1.1 c1cc(sc1C=O)Br TS71469 [0,0,0,1,0,0|2,1,0]=4 101 B8R1.1 c1cc(sc1C=O)Cl TS60086 [0,0,0,1,0,0|2,1,0]=4 102 B8R1.1 c1cc(sc1C=O)Cl TS77528 [0,0,0,1,0,0|2,1,0]=4 103 B8R1.4 CC1=CCC=C(C1)C TS04144 [0,0,0,1,0,0|2,0,1]=4 104 B8R1.4 CC1=CCCC(=O)O1 TS31918 [0,0,0,1,0,0|0,0,2]=3 105 B8R1.4 C[n+]1cccc(c1)Br TS74567 [0,0,0,1,0,0|3,0,0]=4 106 B8R1.4 Cc1cc(=O)[nH]nc1 TS31816 [0,0,0,1,0,0|3,0,0]=4 107 B8R1.4 Cc1cc(ccn1)Br TS20656 [0,0,0,1,0,0|3,0,0]=4 108 B8R1.4 Cc1cc(ccn1)Br TS85446 [0,0,0,1,0,0|3,0,0]=4 109 B8R1.4 Cc1cc(ccn1)Cl TS42660 [0,0,0,1,0,0|3,0,0]=4 110 B8R1.4 Cc1cc(ccn1)Cl TS71029 [0,0,0,1,0,0|3,0,0]=4 111 B8R1.4 Cc1cc(ccn1)F TS04247 [0,0,0,1,0,0|3,0,0]=4 112 B8R1.4 Cc1cc(ccn1)I TS22520 [0,0,0,1,0,0|3,0,0]=4 113 B8R1.4 Cc1cc(ccn1)N TS93456 [0,0,0,1,0,0|3,0,0]=4 114 B8R1.4 Cc1cc(ccn1)O TS03105 [0,0,0,1,0,0|2,0,0]=3 115 B8R1.4 Cc1cc(cnc1)Br TS65935 [0,0,0,1,0,0|3,0,0]=4 116 B8R1.4 Cc1cc(cnc1)C TS31757 [0,0,0,1,0,0|3,0,0]=4 117 B8R1.4 Cc1cc(cnc1)Cl TS66000 [0,0,0,1,0,0|3,0,0]=4 118 B8R1.4 Cc1cc(cnc1)F TS70587 [0,0,0,1,0,0|3,0,0]=4 119 B8R1.4 Cc1cc(cnc1)N TS02653 [0,0,0,1,0,0|3,0,0]=4 120 B8R1.4 Cc1cc(cnc1)O TS70616 [0,0,0,1,0,0|2,0,0]=3 121 B8R1.4 Cc1cc(ncn1)O TS71161 [0,0,0,1,0,0|3,0,0]=4 122 B8R1.4 Cc1cc[nH]c(=O)n1 TS87771 [0,0,0,1,0,0|2,0,0]=3 123 B8R1.4 Cc1cccc(c1)Br TS39711 [0,0,0,1,0,0|2,0,0]=3 124 B8R1.4 Cc1cccc(c1)C TS04101 [0,0,0,1,0,0|2,0,0]=3 125 B8R1.4 Cc1cccc(c1)Cl TS36194 [0,0,0,1,0,0|2,0,0]=3 126 B8R1.4 Cc1cccc(c1)F TS31827 [0,0,0,1,0,0|2,0,0]=3 127 B8R1.4 Cc1cccc(c1)I TS49342 [0,0,0,1,0,0|2,0,0]=3 128 B8R1.4 Cc1cccc(c1)N TS04111 [0,0,0,1,0,0|2,0,0]=3 129 B8R1.4 Cc1cccc(c1)N TS40126 [0,0,0,1,0,0|2,0,0]=3 130 B8R1.4 Cc1cccc(c1)O TS31767 [0,0,0,1,0,0|1,0,0]=2 131 B8R1.4 Cc1cccc(c1)S TS05038 [0,0,0,1,0,0|1,1,0]=3 132 B8R1.4 Cc1cccc(n1)Br TS08371 [0,0,0,1,0,0|2,0,0]=3 133 B8R1.4 Cc1cccc(n1)Br TS94756 [0,0,0,1,0,0|2,0,0]=3 134 B8R1.4 Cc1cccc(n1)C TS60248 [0,0,0,1,0,0|2,0,0]=3 135 B8R1.4 Cc1cccc(n1)Cl TS00936 [0,0,0,1,0,0|2,0,0]=3 136 B8R1.4 Cc1cccc(n1)F TS55370 [0,0,0,1,0,0|2,0,0]=3 137 B8R1.4 Cc1cccc(n1)I TS59623 [0,0,0,1,0,0|2,0,0]=3 138 B8R1.4 Cc1cccc(n1)N TS47459 [0,0,0,1,0,0|2,0,0]=3 139 B8R1.4 Cc1cccc(n1)O TS01270 [0,0,0,1,0,0|1,0,0]=2 140 B8R1.4 Cc1cccc(n1)S TS05106 [0,0,0,1,0,0|1,1,0]=3 141 B8R1.4 Cc1cccn(=O)c1 TS02882 [0,0,0,1,0,0|2,0,0]=3 142 B8R1.4 Cc1ccnc(c1)Br TS08333 [0,0,0,1,0,0|3,0,0]=4 143 B8R1.4 Cc1ccnc(c1)C TS07700 [0,0,0,1,0,0|3,0,0]=4 144 B8R1.4 Cc1ccnc(c1)Cl TS55236 [0,0,0,1,0,0|3,0,0]=4 145 B8R1.4 Cc1ccnc(c1)F TS85429 [0,0,0,1,0,0|3,0,0]=4 146 B8R1.4 Cc1ccnc(c1)I TS33096 [0,0,0,1,0,0|3,0,0]=4 147 B8R1.4 Cc1ccnc(c1)O TS01045 [0,0,0,1,0,0|2,0,0]=3 148 B8R1.4 Cc1ccnc(n1)Br TS08334 [0,0,0,1,0,0|3,0,0]=4 149 B8R1.4 Cc1ccnc(n1)Cl TS00889 [0,0,0,1,0,0|3,0,0]=4 150 B8R1.4 Cc1ccnc(n1)N TS47413 [0,0,0,1,0,0|3,0,0]=4 151 B8R1.4 Cc1ccnc(n1)O TS01046 [0,0,0,1,0,0|2,0,0]=3 152 B8R1.4 Cc1ccnc(n1)S TS36140 [0,0,0,1,0,0|2,1,0]=4 153 B8R1.4 Cc1cncc(n1)Br TS08370 [0,0,0,1,0,0|3,0,0]=4 154 B8R1.4 Cc1cncc(n1)C TS31775 [0,0,0,1,0,0|3,0,0]=4 155 B8R1.4 Cc1cncc(n1)Cl TS00934 [0,0,0,1,0,0|3,0,0]=4 156 B8R1.4 Cc1cncc(n1)N TS01269 [0,0,0,1,0,0|3,0,0]=4 157 B8R1.4 Cc1cncc(n1)O TS01059 [0,0,0,1,0,0|2,0,0]=3 158 B8R1.4 Cc1nccc(n1)Cl TS71022 [0,0,0,1,0,0|3,0,0]=4 159 B8R1.4 Cc1nccc(n1)O TS03106 [0,0,0,1,0,0|2,0,0]=3 160 B8R1.4 c1c(cncc1Br)O TS65929 [0,0,0,1,0,0|3,0,0]=4 161 B8R1.4 c1c(cncc1Cl)O TS03267 [0,0,0,1,0,0|3,0,0]=4 162 B8R1.4 c1c(cncc1F)O TS70584 [0,0,0,1,0,0|3,0,0]=4 163 B8R1.4 c1c(cncc1O)N TS31814 [0,0,0,1,0,0|3,0,0]=4 164 B8R1.4 c1c(cncc1O)O TS02592 [0,0,0,1,0,0|3,0,0]=4 165 B8R1.4 c1c[nH]c(=O)[nH]c1=O TS04273 [0,0,0,1,0,0|3,0,0]=4 166 B8R1.4 c1c[nH]c(=O)[nH]c1=O TS04421 [0,0,0,1,0,0|3,0,0]=4 167 B8R1.4 c1c[nH]c(=O)nc1N TS01407 [0,0,0,1,0,0|3,0,0]=4 168 B8R1.4 c1c[nH]c(=S)[nH]c1=O TS65665 [0,0,0,1,0,0|3,0,0]=4 169 B8R1.4 c1c[nH]c(=S)[nH]c1=O TS93289 [0,0,0,1,0,0|3,0,0]=4 170 B8R1.4 c1cc(cc(c1)Br)Br TS46796 [0,0,0,1,0,0|3,0,0]=4 171 B8R1.4 c1cc(cc(c1)Br)Cl TS00027 [0,0,0,1,0,0|3,0,0]=4 172 B8R1.4 c1cc(cc(c1)Br)F TS65943 [0,0,0,1,0,0|3,0,0]=4 173 B8R1.4 c1cc(cc(c1)Br)N TS60009 [0,0,0,1,0,0|3,0,0]=4 174 B8R1.4 c1cc(cc(c1)Br)O TS65958 [0,0,0,1,0,0|2,0,0]=3 175 B8R1.4 c1cc(cc(c1)Br)S TS09503 [0,0,0,1,0,0|2,1,0]=4 176 B8R1.4 c1cc(cc(c1)Cl)Cl TS59887 [0,0,0,1,0,0|3,0,0]=4 177 B8R1.4 c1cc(cc(c1)Cl)F TS08691 [0,0,0,1,0,0|3,0,0]=4 178 B8R1.4 c1cc(cc(c1)Cl)N TS02027 [0,0,0,1,0,0|3,0,0]=4 179 B8R1.4 c1cc(cc(c1)Cl)N TS42658 [0,0,0,1,0,0|3,0,0]=4 180 B8R1.4 c1cc(cc(c1)Cl)O TS02721 [0,0,0,1,0,0|2,0,0]=3 181 B8R1.4 c1cc(cc(c1)Cl)S TS07051 [0,0,0,1,0,0|2,1,0]=4 182 B8R1.4 c1cc(cc(c1)F)F TS07881 [0,0,0,1,0,0|3,0,0]=4 183 B8R1.4 c1cc(cc(c1)F)N TS07389 [0,0,0,1,0,0|3,0,0]=4 184 B8R1.4 c1cc(cc(c1)F)N TS70590 [0,0,0,1,0,0|3,0,0]=4 185 B8R1.4 c1cc(cc(c1)F)O TS70601 [0,0,0,1,0,0|2,0,0]=3 186 B8R1.4 c1cc(cc(c1)I)Br TS46926 [0,0,0,1,0,0|3,0,0]=4 187 B8R1.4 c1cc(cc(c1)I)Cl TS26262 [0,0,0,1,0,0|3,0,0]=4 188 B8R1.4 c1cc(cc(c1)I)F TS70597 [0,0,0,1,0,0|3,0,0]=4 189 B8R1.4 c1cc(cc(c1)I)I TS65281 [0,0,0,1,0,0|3,0,0]=4 190 B8R1.4 c1cc(cc(c1)I)N TS39444 [0,0,0,1,0,0|3,0,0]=4 191 B8R1.4 c1cc(cc(c1)I)O TS49693 [0,0,0,1,0,0|2,0,0]=3 192 B8R1.4 c1cc(cc(c1)N)N TS31777 [0,0,0,1,0,0|3,0,0]=4 193 B8R1.4 c1cc(cc(c1)N)N TS38980 [0,0,0,1,0,0|3,0,0]=4 194 B8R1.4 c1cc(cc(c1)N)N TS48030 [0,0,0,1,0,0|3,0,0]=4 195 B8R1.4 c1cc(cc(c1)O)N TS07147 [0,0,0,1,0,0|2,0,0]=3 196 B8R1.4 c1cc(cc(c1)O)N TS39704 [0,0,0,1,0,0|2,0,0]=3 197 B8R1.4 c1cc(cc(c1)O)O TS04191 [0,0,0,1,0,0|2,0,0]=3 198 B8R1.4 c1cc(cc(c1)S)F TS02772 [0,0,0,1,0,0|2,1,0]=4 199 B8R1.4 c1cc(cc(c1)S)N TS05107 [0,0,0,1,0,0|2,1,0]=4 200 B8R1.4 c1cc(cc(c1)S)O TS00159 [0,0,0,1,0,0|2,0,0]=3 201 B8R1.4 c1cc(cc(c1)S)S TS06771 [0,0,0,1,0,0|2,1,0]=4 202 B8R1.4 c1cc(cc(c1)[Zn+])Cl TS59236 [0,0,0,1,0,0|3,0,0]=4 203 B8R1.4 c1cc(cn(=O)c1)Br TS45713 [0,0,0,1,0,0|3,0,0]=4 204 B8R1.4 c1cc(cn(=O)c1)Cl TS05503 [0,0,0,1,0,0|3,0,0]=4 205 B8R1.4 c1cc(cn(=O)c1)F TS65086 [0,0,0,1,0,0|3,0,0]=4 206 B8R1.4 c1cc(cn(=O)c1)O TS04234 [0,0,0,1,0,0|3,0,0]=4 207 B8R1.4 c1cc(nc(c1)Br)Br TS00699 [0,0,0,1,0,0|3,0,0]=4 208 B8R1.4 c1cc(nc(c1)Br)Cl TS55142 [0,0,0,1,0,0|3,0,0]=4 209 B8R1.4 c1cc(nc(c1)Br)F TS08361 [0,0,0,1,0,0|3,0,0]=4 210 B8R1.4 c1cc(nc(c1)Br)N TS00798 [0,0,0,1,0,0|3,0,0]=4 211 B8R1.4 c1cc(nc(c1)Br)O TS08364 [0,0,0,1,0,0|2,0,0]=3 212 B8R1.4 c1cc(nc(c1)Cl)Cl TS34640 [0,0,0,1,0,0|3,0,0]=4 213 B8R1.4 c1cc(nc(c1)Cl)F TS55260 [0,0,0,1,0,0|3,0,0]=4 214 B8R1.4 c1cc(nc(c1)Cl)N TS00804 [0,0,0,1,0,0|3,0,0]=4 215 B8R1.4 c1cc(nc(c1)Cl)O TS55264 [0,0,0,1,0,0|2,0,0]=3 216 B8R1.4 c1cc(nc(c1)F)F TS47310 [0,0,0,1,0,0|3,0,0]=4 217 B8R1.4 c1cc(nc(c1)F)N TS00806 [0,0,0,1,0,0|3,0,0]=4 218 B8R1.4 c1cc(nc(c1)F)O TS32004 [0,0,0,1,0,0|2,0,0]=3 219 B8R1.4 c1cc(nc(c1)I)Br TS54680 [0,0,0,1,0,0|3,0,0]=4 220 B8R1.4 c1cc(nc(c1)I)Cl TS57280 [0,0,0,1,0,0|3,0,0]=4 221 B8R1.4 c1cc(nc(c1)I)I TS07928 [0,0,0,1,0,0|3,0,0]=4 222 B8R1.4 c1cc(nc(c1)I)N TS39789 [0,0,0,1,0,0|3,0,0]=4 223 B8R1.4 c1cc(nc(c1)N)N TS00686 [0,0,0,1,0,0|3,0,0]=4 224 B8R1.4 c1cc(nc(c1)N)N TS20354 [0,0,0,1,0,0|3,0,0]=4 225 B8R1.4 c1cc(nc(c1)O)N TS00808 [0,0,0,1,0,0|2,0,0]=3 226 B8R1.4 c1cc(nc(c1)O)O TS07388 [0,0,0,1,0,0|2,0,0]=3 227 B8R1.4 c1cc(nc(c1)O)O TS47313 [0,0,0,1,0,0|2,0,0]=3 228 B8R1.4 c1cc(nc(c1)S)S TS06879 [0,0,0,1,0,0|2,1,0]=4 229 B8R1.4 c1cnc([nH]c1=O)N TS47400 [0,0,0,1,0,0|3,0,0]=4 230 B8R1.4 c1cnc([nH]c1=O)N TS90232 [0,0,0,1,0,0|3,0,0]=4 231 B8R1.4 c1cnc(cc1Br)O TS70957 [0,0,0,1,0,0|3,0,0]=4 232 B8R1.4 c1cnc(cc1Cl)O TS03047 [0,0,0,1,0,0|3,0,0]=4 233 B8R1.4 c1cnc(cc1F)O TS32002 [0,0,0,1,0,0|3,0,0]=4 234 B8R1.4 c1cnc(cc1N)O TS02965 [0,0,0,1,0,0|3,0,0]=4 235 B8R1.4 c1cnc(cc1N)O TS86931 [0,0,0,1,0,0|3,0,0]=4 236 B8R1.4 c1cnc(cc1O)Br TS08324 [0,0,0,1,0,0|3,0,0]=4 237 B8R1.4 c1cnc(cc1O)Cl TS55220 [0,0,0,1,0,0|3,0,0]=4 238 B8R1.4 c1cnc(cc1O)F TS32003 [0,0,0,1,0,0|3,0,0]=4 239 B8R1.4 c1cnc(cc1O)N TS47399 [0,0,0,1,0,0|3,0,0]=4 240 B8R1.4 c1cnc(cc1O)O TS04243 [0,0,0,1,0,0|3,0,0]=4 241 B8R1.4 c1cnc(nc1O)N TS04245 [0,0,0,1,0,0|3,0,0]=4 242 B8R1.4 c1cnc(nc1O)O TS39605 [0,0,0,1,0,0|3,0,0]=4 243 B8R1.7 B(c1ccc[nH]1)(O)O TS07976 [0,0,0,1,0,0|2,0,1]=4 244 B8R1.7 B(c1ccc[se]1)(O)O TS45885 [0,0,0,1,0,0|2,0,1]=4 245 B8R1.7 B(c1ccco1)(O)O TS94317 [0,0,0,1,0,0|2,0,1]=4 246 B8R1.7 C1C(=NC=N1)C(=O)O TS04278 [0,0,0,1,0,0|2,0,0]=3 247 B8R1.7 C1C=CC(N1)C(=O)O TS39629 [0,0,0,1,0,0|1,0,2]=4 248 B8R1.7 C1C=CC(O1)C(=O)O TS32038 [0,0,0,1,0,0|1,0,2]=4 249 B8R1.7 C1C=CCC1C(=O)O TS16735 [0,0,0,1,0,0|0,0,2]=3 250 B8R1.7 C1CC=C(C1)C(=O)O TS60207 [0,0,0,1,0,0|0,0,2]=3 251 B8R1.7 C1COC=C1C(=O)O TS32035 [0,0,0,1,0,0|1,0,1]=3 252 B8R1.7 CC(=O)C1=CCCC1 TS31835 [0,0,0,1,0,0|1,0,2]=4 253 B8R1.7 CC(=O)[c-]1cccc1 TS30755 [0,0,0,1,0,0|1,0,2]=4 254 B8R1.7 CC(=O)c1[nH]ccn1 TS31817 [0,0,0,1,0,0|3,0,0]=4 255 B8R1.7 CC(=O)c1c[nH]cn1 TS02951 [0,0,0,1,0,0|3,0,0]=4 256 B8R1.7 CC(=O)c1cc[nH]c1 TS65832 [0,0,0,1,0,0|2,0,1]=4 257 B8R1.7 CC(=O)c1ccc[nH]1 TS31792 [0,0,0,1,0,0|2,0,0]=3 258 B8R1.7 CC(=O)c1ccco1 TS04188 [0,0,0,1,0,0|2,0,0]=3 259 B8R1.7 CC(=O)c1cccs1 TS08262 [0,0,0,1,0,0|2,0,0]=3 260 B8R1.7 CC(=O)c1ccn[nH]1 TS07280 [0,0,0,1,0,0|3,0,0]=4 261 B8R1.7 CC(=O)c1ccns1 TS05261 [0,0,0,1,0,0|3,0,0]=4 262 B8R1.7 CC(=O)c1ccsc1 TS65833 [0,0,0,1,0,0|2,0,1]=4 263 B8R1.7 CC(=O)c1cncs1 TS46736 [0,0,0,1,0,0|3,0,0]=4 264 B8R1.7 CC(=O)c1nccs1 TS08261 [0,0,0,1,0,0|3,0,0]=4 265 B8R1.7 CC(=O)n1cccn1 TS04194 [0,0,0,1,0,0|3,0,0]=4 266 B8R1.7 CC(C)C1=CC=CC1 TS04141 [0,0,0,1,0,0|2,0,1]=4 267 B8R1.7 CC(c1ccco1)O TS31898 [0,0,0,1,0,0|2,0,1]=4 268 B8R1.7 C[C@@H](c1cccs1)O TS05368 [0,0,0,1,0,0|2,0,1]=4 269 B8R1.7 C[C@H](c1ccco1)O TS31904 [0,0,0,1,0,0|2,0,1]=4 270 B8R1.7 C[C@H](c1cccs1)O TS08060 [0,0,0,1,0,0|2,0,1]=4 271 B8R1.7 c1[nH]nc(n1)C(=O)O TS46767 [0,0,0,1,0,0|3,0,0]=4 272 B8R1.7 c1c(cn[nH]1)C(=O)O TS00455 [0,0,0,1,0,0|2,0,1]=4 273 B8R1.7 c1c(con1)C(=O)O TS56204 [0,0,0,1,0,0|2,0,1]=4 274 B8R1.7 c1c(nc[nH]1)C(=O)N TS93616 [0,0,0,1,0,0|3,0,0]=4 275 B8R1.7 c1c(nc[nH]1)C(=O)O TS46950 [0,0,0,1,0,0|2,0,0]=3 276 B8R1.7 c1c(nco1)C(=O)O TS00378 [0,0,0,1,0,0|2,0,0]=3 277 B8R1.7 c1c(ncs1)C(=O)N TS01722 [0,0,0,1,0,0|3,0,0]=4 278 B8R1.7 c1c(nn[nH]1)C(=O)O TS32000 [0,0,0,1,0,0|3,0,0]=4 279 B8R1.7 c1c(nns1)C(=O)O TS59879 [0,0,0,1,0,0|3,0,0]=4 280 B8R1.7 c1c(non1)C(=O)O TS59880 [0,0,0,1,0,0|3,0,0]=4 281 B8R1.7 c1c(nsn1)C(=O)O TS46770 [0,0,0,1,0,0|3,0,0]=4 282 B8R1.7 c1c(ocn1)C(=O)N TS04275 [0,0,0,1,0,0|3,0,0]=4 283 B8R1.7 c1c(ocn1)C(=O)O TS01173 [0,0,0,1,0,0|2,0,0]=3 284 B8R1.7 c1c[nH]nc1C(=O)N TS00453 [0,0,0,1,0,0|3,0,0]=4 285 B8R1.7 c1c[nH]nc1C(=O)O TS87268 [0,0,0,1,0,0|2,0,0]=3 286 B8R1.7 c1cc([nH]c1)C(=N)N TS31801 [0,0,0,1,0,0|3,0,0]=4 287 B8R1.7 c1cc([nH]c1)C(=O)N TS31822 [0,0,0,1,0,0|2,0,0]=3 288 B8R1.7 c1cc([nH]c1)C(=O)O TS01673 [0,0,0,1,0,0|1,0,0]=2 289 B8R1.7 c1cc(oc1)C(=N)N TS31821 [0,0,0,1,0,0|3,0,0]=4 290 B8R1.7 c1cc(oc1)C(=O)Cl TS36564 [0,0,0,1,0,0|2,0,0]=3 291 B8R1.7 c1cc(oc1)C(=O)N TS04237 [0,0,0,1,0,0|2,0,0]=3 292 B8R1.7 c1cc(oc1)C(=O)O TS04269 [0,0,0,1,0,0|1,0,0]=2 293 B8R1.7 c1cc(oc1)C(=S)N TS05264 [0,0,0,1,0,0|2,1,0]=4 294 B8R1.7 c1cc(oc1)[N+](=O)[O-] TS07968 [0,0,0,1,0,0|2,0,1]=4 295 B8R1.7 c1cc(sc1)C(=N)N TS08265 [0,0,0,1,0,0|3,0,0]=4 296 B8R1.7 c1cc(sc1)C(=N)N TS36145 [0,0,0,1,0,0|3,0,0]=4 297 B8R1.7 c1cc(sc1)C(=O)Cl TS07285 [0,0,0,1,0,0|2,0,0]=3 298 B8R1.7 c1cc(sc1)C(=O)N TS05268 [0,0,0,1,0,0|2,0,0]=3 299 B8R1.7 c1cc(sc1)C(=O)O TS59443 [0,0,0,1,0,0|1,0,0]=2 300 B8R1.7 c1cc(sc1)C(=O)[O-] TS36230 [0,0,0,1,0,0|1,0,1]=3 301 B8R1.7 c1cc(sc1)C(=O)[O-] TS40815 [0,0,0,1,0,0|1,0,1]=3 302 B8R1.7 c1cc(sc1)[N+](=O)[O-] TS09400 [0,0,0,1,0,0|2,0,1]=4 303 B8R1.7 c1cc[c-](c1)C(=O)O TS24808 [0,0,0,1,0,0|0,0,2]=3 304 B8R1.7 c1cnc([nH]1)C(=O)O TS46948 [0,0,0,1,0,0|2,0,0]=3 305 B8R1.7 c1cnoc1C(=O)Cl TS56205 [0,0,0,1,0,0|3,0,0]=4 306 B8R1.7 c1cnoc1C(=O)N TS04271 [0,0,0,1,0,0|3,0,0]=4 307 B8R1.7 c1cnsc1C(=O)O TS05447 [0,0,0,1,0,0|2,0,0]=3 308 B8R1.7 c1coc(n1)C(=O)N TS04277 [0,0,0,1,0,0|3,0,0]=4 309 B8R1.7 c1coc(n1)C(=O)O TS39923 [0,0,0,1,0,0|2,0,0]=3 310 B8R1.7 c1cocc1C(=O)Cl TS36565 [0,0,0,1,0,0|2,0,1]=4 311 B8R1.7 c1cocc1C(=O)O TS02783 [0,0,0,1,0,0|1,0,1]=3 312 B8R1.7 c1cocc1C(=O)O TS13775 [0,0,0,1,0,0|1,0,1]=3 313 B8R1.7 c1conc1C(=O)O TS00353 [0,0,0,1,0,0|2,0,0]=3 314 B8R1.7 c1csc(n1)C(=O)O TS05448 [0,0,0,1,0,0|2,0,0]=3 315 B8R1.7 c1csc(n1)C(=O)O TS85376 [0,0,0,1,0,0|2,0,0]=3 316 B8R1.7 c1cscc1C(=O)Cl TS22828 [0,0,0,1,0,0|2,0,1]=4 317 B8R1.7 c1cscc1C(=O)O TS59444 [0,0,0,1,0,0|1,0,1]=3 318 B8R1.7 c1csnc1C(=O)O TS91622 [0,0,0,1,0,0|2,0,0]=3 319 B8R1.22 C1CC(=O)CCC=C1 TS04197 [0,0,0,1,0,0|1,0,2]=4 320 B8R1.22 C1CCC(=O)C=CC1 TS01401 [0,0,0,1,0,0|1,0,2]=4 321 B8R1.22 c1cccc(=O)cc1 TS04084 [0,0,0,1,0,0|1,0,1]=3 322 B5R0.1 C(=CCl)C(=O)O TS31733 [2,0,0,0,0,0|1,0,0]=3 323 B5R0.1 C(=CCl)C(=O)O TS59459 [2,0,0,0,0,0|1,0,0]=3 324 B5R0.1 C(=CI)C(=O)O TS53940 [2,0,0,0,0,0|1,0,0]=3 325 B5R0.1 C=CCC(=O)O TS03525 [2,0,0,0,0,0|0,0,1]=3 326 B5R0.1 C=CCP(=O)O TS31725 [2,0,0,0,0,0|1,0,1]=4 327 B5R0.1 C=CNC(=O)N TS71741 [2,0,0,0,0,0|2,0,0]=4 328 B5R0.1 C=COC(=O)Cl TS31731 [2,0,0,0,0,0|2,0,0]=4 329 B5R0.1 C=COC(=O)N TS03553 [2,0,0,0,0,0|2,0,0]=4 330 B5R0.1 CC#CC(=O)O TS55183 [2,0,0,0,0,0|0,0,2]=4 331 B5R0.1 CC(=CC=C)C TS03470 [2,0,0,0,0,0|2,0,0]=4 332 B5R0.1 CC(=O)OC=C TS03528 [2,0,0,0,0,0|2,0,0]=4 333 B5R0.1 CC=CC(=O)C TS03499 [2,0,0,0,0,0|1,0,0]=3 334 B5R0.1 CC=CC(=O)Cl TS04051 [2,0,0,0,0,0|1,0,0]=3 335 B5R0.1 CC=CC(=O)N TS03508 [2,0,0,0,0,0|1,0,0]=3 336 B5R0.1 CC=CC(=O)O TS03526 [2,0,0,0,0,0|0,0,0]=2 337 B5R0.1 CC=CC(=O)[O-] TS05036 [2,0,0,0,0,0|0,0,1]=3 338 B5R0.1 CC=CC(C)O TS71747 [2,0,0,0,0,0|1,0,1]=4 339 B5R0.1 CCCC(=O)O TS03572 [2,0,0,0,0,0|0,0,2]=4 340 B5R0.1 CCCC(=O)O TS63934 [2,0,0,0,0,0|0,0,2]=4 341 B5R0.1 CNCC(=O)O TS34582 [2,0,0,0,0,0|1,0,1]=4 342 B5R0.1 CNCC(=O)O TS36080 [2,0,0,0,0,0|1,0,1]=4 343 B5R0.1 COCC(=O)O TS03620 [2,0,0,0,0,0|1,0,1]=4 344 B5R0.2 C=CC=CC=C TS71670 [2,0,0,0,0,0|0,0,1]=3 345 B5R0.2 C=CCCC=O TS03486 [2,0,0,0,0,0|0,0,2]=4 346 B5R0.2 C=CCNC=O TS03504 [2,0,0,0,0,0|1,0,1]=4 347 B5R0.2 C=CCOC=O TS71740 [2,0,0,0,0,0|1,0,1]=4 348 B5R0.2 CC=CC=CC TS71681 [2,0,0,0,0,0|0,0,1]=3 349 B5R0.2 CC=CC=CC TS71684 [2,0,0,0,0,0|0,0,1]=3 350 B5R0.2 CC=CCCO TS71749 [2,0,0,0,0,0|0,0,2]=4 351 B5R0.2 CCC=CC=C TS03467 [2,0,0,0,0,0|0,0,1]=3 352 B5R0.2 CCC=CC=O TS03498 [2,0,0,0,0,0|0,0,1]=3 353 B5R0.2 COC=CC=O TS71739 [2,0,0,0,0,0|1,0,0]=3 354 B7R0.2 CC(=CC(=O)C)NC TS04388 [1,1,0,0,0,0|2,0,0]=4 355 B7R0.3 CCC=CC(=O)OC TS56262 [1,1,0,0,0,0|0,0,1]=3 356 B7R0.3 COC(=O)C=CC=C TS31908 [1,1,0,0,0,0|0,0,0]=2 357 B7R0.3 COC(=O)C=CC=O TS04424 [1,1,0,0,0,0|1,0,0]=3 358 B7R0.3 COC(=O)C=CCBr TS47660 [1,1,0,0,0,0|1,0,1]=4 359 B7R0.3 COC(=O)C=CCBr TS93086 [1,1,0,0,0,0|1,0,1]=4 360 B7R0.3 COC(=O)OCC=C TS94827 [1,1,0,0,0,0|1,0,1]=4 361 B7R0.3 COC=CC(=O)OC TS32188 [1,1,0,0,0,0|1,0,0]=3 362 B7R0.5 C=CCC(C(=O)O)N TS22958 [1,1,0,0,0,0|0,0,2]=4 363 B7R0.5 C=CC[C@@H](C(=O)O)N TS59542 [1,1,0,0,0,0|0,0,2]=4 364 B7R0.5 C=CC[C@H](C(=O)O)N TS01416 [1,1,0,0,0,0|0,0,2]=4 365 B7R0.5 C=CC[C@H](C(=O)O)N TS41064 [1,1,0,0,0,0|0,0,2]=4 366 B7R0.5 CC(CC=C)C(=O)O TS04437 [1,1,0,0,0,0|0,0,2]=4 367 B7R0.5 CC=CC(=C(F)F)F TS04889 [1,1,0,0,0,0|2,0,0]=4 368 B7R0.5 CCC=C(C)C(=O)O TS04448 [1,1,0,0,0,0|0,0,1]=3 369 B7R0.5 CCCC(=O)C(=O)O TS32183 [1,1,0,0,0,0|0,0,2]=4 370 B7R0.6 C(=CC(=O)Cl)C(=O)Cl TS10262 [1,1,0,0,0,0|2,0,0]=4 371 B7R0.6 C(=CC(=O)N)C(=O)N TS32051 [1,1,0,0,0,0|2,0,0]=4 372 B7R0.6 C(=CC(=O)N)C(=O)N TS32053 [1,1,0,0,0,0|2,0,0]=4 373 B7R0.6 C(=CC(=O)O)C(=O)N TS32144 [1,1,0,0,0,0|1,0,0]=3 374 B7R0.6 C(=CC(=O)O)C(=O)O TS32176 [1,1,0,0,0,0|1,0,0]=3 375 B7R0.6 C(=CC(=O)[O-])C(=O)O TS37153 [1,1,0,0,0,0|1,0,0]=3 376 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS10402 [1,1,0,0,0,0|1,0,1]=4 377 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS37241 [1,1,0,0,0,0|1,0,1]=4 378 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS42103 [1,1,0,0,0,0|1,0,1]=4 379 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS46372 [1,1,0,0,0,0|1,0,1]=4 380 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS47787 [1,1,0,0,0,0|1,0,1]=4 381 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS51492 [1,1,0,0,0,0|1,0,1]=4 382 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] TS94691 [1,1,0,0,0,0|1,0,1]=4 383 B7R0.6 CC(=CC=C(C)C)C TS47272 [1,1,0,0,0,0|2,0,0]=4 384 B7R0.6 CC(=CC=C(Cl)Cl)C TS09984 [1,1,0,0,0,0|2,0,0]=4 385 B7R0.6 CC(=CCC(=O)O)C TS04452 [1,1,0,0,0,0|0,0,1]=3 386 B7R0.6 CC(=O)C=CC(=O)O TS32041 [1,1,0,0,0,0|0,0,0]=2 387 B7R0.6 CC(=O)CCC(=O)O TS64917 [1,1,0,0,0,0|0,0,2]=4 388 B7R0.6 CC(=O)NCC(=O)O TS33214 [1,1,0,0,0,0|1,0,1]=4 389 B7R0.6 CC(=O)OCC(=O)O TS04693 [1,1,0,0,0,0|1,0,1]=4 390 B7R0.6 CC(C)C=CC(=O)C TS01150 [1,1,0,0,0,0|1,0,1]=4 391 B7R0.6 CC(C)C=CC(=O)O TS04440 [1,1,0,0,0,0|0,0,1]=3 392 B7R0.1 CC=CCCC=CC TS31853 [1,1,0,0,0,0|1,0,1]=4 393 B7R0.1 CCC=CC=CC=O TS04199 [1,1,0,0,0,0|0,0,0]=2 394 B7R0.1 CCC=CC=CCO TS31934 [1,1,0,0,0,0|0,0,1]=3 395 B7R0.1 CCC=CCCC=O TS04313 [1,1,0,0,0,0|0,0,2]=4 396 B7R0.1 CCCC=CC=CC TS31845 [1,1,0,0,0,0|1,0,1]=4 397 B7R0.1 CCCCC=CC=O TS04311 [1,1,0,0,0,0|0,0,2]=4 398 B7R0.7 CC=CC(=O)OC=C TS31901 [1,1,0,0,0,0|2,0,0]=4 399 B9R0.23 COC(=O)C(=C)CC(=O)O TS06930 [0,2,0,0,0,0|1,0,1]=4 400 B9R0.53 CC(=CC(=O)C=C(C)C)C TS59935 [0,2,0,0,0,0|2,0,0]=4 401 B9R0.53 CC(=CC(=O)O)CC(=O)O TS06933 [0,2,0,0,0,0|1,0,1]=4 402 B9R0.1 CC(C)CC=CC(=O)OC TS37612 [0,2,0,0,0,0|0,0,2]=4 403 B9R0.5 CCC=CCC(=O)OCC TS06708 [0,2,0,0,0,0|0,0,2]=4 404 B9R0.5 CCCC=CC(=O)OCC TS06717 [0,2,0,0,0,0|0,0,2]=4 405 B9R0.5 CCOC(=O)C=CC=CC TS37387 [0,2,0,0,0,0|0,0,0]=2 406 B9R0.5 CCOC=CC(=O)OCC TS06939 [0,2,0,0,0,0|1,0,1]=4 407 B9R0.24 COC(=O)C=CC(=O)OC TS06931 [0,2,0,0,0,0|1,0,0]=3 408 B9R0.24 COC(=O)C=CC(=O)OC TS33235 [0,2,0,0,0,0|1,0,0]=3 409 B9R0.46 COC(=O)CCC=CC=C TS37385 [0,2,0,0,0,0|0,0,2]=4 410 B9R0.2 CC=CC=CCOC(=O)C TS37384 [0,2,0,0,0,0|1,0,0]=3 411 B9R0.2 CCCCC=CCC(=O)O TS37609 [0,2,0,0,0,0|0,0,2]=4 412 B9R0.2 CCCCCC=CC(=O)O TS06694 [0,2,0,0,0,0|0,0,2]=4 413 B9R0.48 CCNC(=O)C=CC(=O)O TS40065 [0,2,0,0,0,0|0,0,1]=3 414 B9R0.48 CCOC(=O)C=CC(=O)O TS06928 [0,2,0,0,0,0|0,0,1]=3 415 B9R0.48 CCOC(=O)C=CC(=O)[O-] TS60902 [0,2,0,0,0,0|0,0,2]=4 416 B9R0.55 C(=CC(=O)O)C=CC(=O)O TS06645 [0,2,0,0,0,0|0,0,1]=3 417 B9R0.55 C(=CC(=O)O)C=CC(=O)O TS94785 [0,2,0,0,0,0|0,0,1]=3 418 B9R0.55 C(C=CCC(=O)O)C(=O)O TS06932 [0,2,0,0,0,0|1,0,1]=4 419 B9R0.7 CC(=C)C(=O)NCC(=O)O TS16312 [0,2,0,0,0,0|1,0,1]=4 420 B7R1.2 C1=CC(=O)NC1=O TS56220 [1,0,0,1,0,0|2,0,0]=4 421 B7R1.2 C1=CC(=O)OC1=O TS03751 [1,0,0,1,0,0|1,0,0]=3 422 B7R1.2 C=C1CCC(=O)O1 TS03758 [1,0,0,1,0,0|0,0,2]=4 423 B7R1.2 CC1=CCC(=O)O1 TS03764 [1,0,0,1,0,0|0,0,1]=3 424 B7R1.2 Cc1c[nH]c(=O)[nH]1 TS03772 [1,0,0,1,0,0|2,0,0]=4 425 B7R1.2 Cc1ccc([nH]1)C TS59928 [1,0,0,1,0,0|2,0,0]=4 426 B7R1.2 Cc1ccc(o1)C TS31370 [1,0,0,1,0,0|1,0,0]=3 427 B7R1.2 Cc1ccc(s1)Br TS55129 [1,0,0,1,0,0|1,1,0]=4 428 B7R1.2 Cc1ccc(s1)C TS04332 [1,0,0,1,0,0|1,1,0]=4 429 B7R1.2 Cc1ccc(s1)Cl TS00916 [1,0,0,1,0,0|1,1,0]=4 430 B7R1.2 Cc1ccc(s1)I TS23773 [1,0,0,1,0,0|1,1,0]=4 431 B7R1.2 Cc1n[nH]c(=O)o1 TS31491 [1,0,0,1,0,0|2,0,0]=4 432 B7R1.2 c1cc(oc1Br)Br TS52248 [1,0,0,1,0,0|2,0,0]=4 433 B7R1.3 C1CC=CC(=O)C1 TS39840 [1,0,0,1,0,0|1,0,1]=4 434 B7R1.3 C1COC(=O)C=C1 TS03767 [1,0,0,1,0,0|0,0,1]=3 435 B7R1.3 Cc1ccccc1 TS71861 [1,0,0,1,0,0|2,0,0]=4 436 B7R1.3 Cc1ccccn1 TS71881 [1,0,0,1,0,0|2,0,0]=4 437 B7R1.3 Cc1ccccn1 TS93768 [1,0,0,1,0,0|2,0,0]=4 438 B7R1.3 [Li]c1ccccc1 TS03475 [1,0,0,1,0,0|2,0,0]=4 439 B7R1.3 c1cc(cnc1)O TS32269 [1,0,0,1,0,0|2,0,0]=4 440 B7R1.3 c1cc(nnc1)O TS91073 [1,0,0,1,0,0|2,0,0]=4 441 B7R1.3 c1ccc(cc1)Br TS33230 [1,0,0,1,0,0|2,0,0]=4 442 B7R1.3 c1ccc(cc1)Cl TS39829 [1,0,0,1,0,0|2,0,0]=4 443 B7R1.3 c1ccc(cc1)F TS03718 [1,0,0,1,0,0|2,0,0]=4 444 B7R1.3 c1ccc(cc1)I TS01502 [1,0,0,1,0,0|2,0,0]=4 445 B7R1.3 c1ccc(cc1)I TS09193 [1,0,0,1,0,0|2,0,0]=4 446 B7R1.3 c1ccc(cc1)N TS05506 [1,0,0,1,0,0|2,0,0]=4 447 B7R1.3 c1ccc(cc1)N TS17238 [1,0,0,1,0,0|2,0,0]=4 448 B7R1.3 c1ccc(cc1)N TS31115 [1,0,0,1,0,0|2,0,0]=4 449 B7R1.3 c1ccc(cc1)N TS45718 [1,0,0,1,0,0|2,0,0]=4 450 B7R1.3 c1ccc(cc1)N TS50550 [1,0,0,1,0,0|2,0,0]=4 451 B7R1.3 c1ccc(cc1)N TS71877 [1,0,0,1,0,0|2,0,0]=4 452 B7R1.3 c1ccc(cc1)O TS03667 [1,0,0,1,0,0|1,0,0]=3 453 B7R1.3 c1ccc(cc1)P TS04186 [1,0,0,1,0,0|2,0,0]=4 454 B7R1.3 c1ccc(cc1)S TS04213 [1,0,0,1,0,0|1,1,0]=4 455 B7R1.3 c1ccc(cc1)[AsH2] TS10367 [1,0,0,1,0,0|2,0,0]=4 456 B7R1.3 c1ccc(cc1)[O-] TS31486 [1,0,0,1,0,0|1,0,1]=4 457 B7R1.3 c1ccc(cc1)[O-] TS45086 [1,0,0,1,0,0|1,0,1]=4 458 B7R1.3 c1ccc(cc1)[S-] TS13286 [1,0,0,1,0,0|1,1,0]=4 459 B7R1.3 c1ccc(cc1)[S-] TS36665 [1,0,0,1,0,0|1,1,0]=4 460 B7R1.3 c1ccc(cc1)[SiH3] TS04151 [1,0,0,1,0,0|2,0,0]=4 461 B7R1.3 c1ccc(cc1)[Zn+] TS23551 [1,0,0,1,0,0|2,0,0]=4 462 B7R1.3 c1ccn(=O)cc1 TS60161 [1,0,0,1,0,0|2,0,0]=4 463 B7R1.3 c1ccnc(c1)Cl TS02148 [1,0,0,1,0,0|2,0,0]=4 464 B7R1.3 c1ccnc(c1)F TS60290 [1,0,0,1,0,0|2,0,0]=4 465 B7R1.3 c1ccnc(c1)I TS01085 [1,0,0,1,0,0|2,0,0]=4 466 B7R1.3 c1ccnc(c1)N TS03671 [1,0,0,1,0,0|2,0,0]=4 467 B7R1.3 c1ccnc(c1)O TS03693 [1,0,0,1,0,0|1,0,0]=3 468 B7R1.3 c1ccnc(c1)S TS31885 [1,0,0,1,0,0|1,1,0]=4 469 B7R1.3 c1ccnc(c1)[Zn+] TS50356 [1,0,0,1,0,0|2,0,0]=4 470 B7R1.3 c1ccoc(=O)c1 TS03711 [1,0,0,1,0,0|0,0,0]=2 471 B7R1.3 c1cnc(cn1)O TS55403 [1,0,0,1,0,0|2,0,0]=4 472 B7R1.3 c1cnc(nc1)O TS13789 [1,0,0,1,0,0|2,0,0]=4 473 B7R1.3 c1cnc(nc1)O TS55405 [1,0,0,1,0,0|2,0,0]=4 474 B7R1.3 c1cnc(nc1)O TS55406 [1,0,0,1,0,0|2,0,0]=4 475 B7R1.3 c1cnccc1O TS87252 [1,0,0,1,0,0|2,0,0]=4 476 B7R1.3 c1cncnc1O TS03137 [1,0,0,1,0,0|2,0,0]=4 477 B7R1.3 c1cncnc1O TS15021 [1,0,0,1,0,0|2,0,0]=4 478 B7R1.3 c1cncnc1O TS16881 [1,0,0,1,0,0|2,0,0]=4 479 B7R1.3 c1coccc1=O TS39928 [1,0,0,1,0,0|2,0,0]=4 480 B7R1.1 C1C=C(CS1)C=O TS04454 [1,0,0,1,0,0|1,0,1]=4 481 B7R1.1 CCc1ccc[nH]1 TS03700 [1,0,0,1,0,0|1,0,1]=4 482 B7R1.1 CCc1ccco1 TS31365 [1,0,0,1,0,0|0,0,1]=3 483 B7R1.1 CCc1cccs1 TS04335 [1,0,0,1,0,0|0,1,1]=4 484 B7R1.1 CNc1cnco1 TS01626 [1,0,0,1,0,0|2,0,0]=4 485 B7R1.1 CNc1ncco1 TS05943 [1,0,0,1,0,0|2,0,0]=4 486 B7R1.1 COc1ccco1 TS03757 [1,0,0,1,0,0|1,0,0]=3 487 B7R1.1 COc1cccs1 TS39279 [1,0,0,1,0,0|1,1,0]=4 488 B7R1.1 CSc1cccs1 TS05614 [1,0,0,1,0,0|1,1,0]=4 489 B7R1.1 c1c(nc[nH]1)C=O TS01483 [1,0,0,1,0,0|2,0,0]=4 490 B7R1.1 c1c(nco1)C=O TS71269 [1,0,0,1,0,0|2,0,0]=4 491 B7R1.1 c1c(ncs1)C=O TS01721 [1,0,0,1,0,0|2,0,0]=4 492 B7R1.1 c1c(ocn1)C=O TS01172 [1,0,0,1,0,0|2,0,0]=4 493 B7R1.1 c1c(scn1)C=O TS55509 [1,0,0,1,0,0|2,0,0]=4 494 B7R1.1 c1c[nH]cc1C=O TS00457 [1,0,0,1,0,0|1,0,1]=4 495 B7R1.1 c1c[nH]nc1C=O TS59363 [1,0,0,1,0,0|2,0,0]=4 496 B7R1.1 c1cc([nH]c1)C=O TS01672 [1,0,0,1,0,0|1,0,0]=3 497 B7R1.1 c1cc(oc1)C#N TS71874 [1,0,0,1,0,0|1,0,1]=4 498 B7R1.1 c1cc(oc1)C=O TS03712 [1,0,0,1,0,0|1,0,0]=3 499 B7R1.1 c1cc(oc1)CN TS03749 [1,0,0,1,0,0|1,0,1]=4 500 B7R1.1 c1cc(oc1)CO TS03766 [1,0,0,1,0,0|1,0,1]=4 501 B7R1.1 c1cc(oc1)CS TS32087 [1,0,0,1,0,0|1,0,1]=4 502 B7R1.1 c1cc(sc1)C=O TS65660 [1,0,0,1,0,0|1,0,0]=3 503 B7R1.1 c1cc(sc1)CO TS32088 [1,0,0,1,0,0|1,0,1]=4 504 B7R1.1 c1cc[c-](c1)C=O TS21602 [1,0,0,1,0,0|0,0,2]=4 505 B7R1.1 c1cn[nH]c1C=O TS85315 [1,0,0,1,0,0|2,0,0]=4 506 B7R1.1 c1cnc([nH]1)C=O TS77140 [1,0,0,1,0,0|2,0,0]=4 507 B7R1.1 c1cnoc1C=O TS03746 [1,0,0,1,0,0|2,0,0]=4 508 B7R1.1 c1cnsc1C=O TS04385 [1,0,0,1,0,0|2,0,0]=4 509 B7R1.1 c1coc(n1)C=O TS09404 [1,0,0,1,0,0|2,0,0]=4 510 B7R1.1 c1cocc1C=O TS02781 [1,0,0,1,0,0|1,0,1]=4 511 B7R1.1 c1conc1C=O TS56203 [1,0,0,1,0,0|2,0,0]=4 512 B7R1.1 c1csc(n1)C=O TS19605 [1,0,0,1,0,0|2,0,0]=4 513 B7R1.1 c1csc(n1)C=O TS65653 [1,0,0,1,0,0|2,0,0]=4 514 B7R1.1 c1cscc1C=O TS70719 [1,0,0,1,0,0|1,0,1]=4 515 B7R1.4 CC1=CCCC1=O TS31367 [1,0,0,1,0,0|0,0,2]=4 516 B7R1.4 CC1=CCOC1=O TS03756 [1,0,0,1,0,0|1,0,1]=4 517 B7R1.4 Cc1c(cco1)S TS32089 [1,0,0,1,0,0|1,1,0]=4 518 B7R1.4 Cc1c(cco1)S TS41631 [1,0,0,1,0,0|1,1,0]=4 519 B7R1.4 Cc1c(ccs1)S TS59980 [1,0,0,1,0,0|1,1,0]=4 520 B7R1.4 Cc1c[nH]cc1C TS89902 [1,0,0,1,0,0|2,0,0]=4 521 B7R1.4 Cc1ccoc1C TS31373 [1,0,0,1,0,0|2,0,0]=4 522 B7R1.4 Cc1ccsc1Br TS08660 [1,0,0,1,0,0|2,0,0]=4 523 B7R1.4 Cc1ccsc1C TS04331 [1,0,0,1,0,0|2,0,0]=4 524 B7R1.4 Cc1ccsc1Cl TS36735 [1,0,0,1,0,0|2,0,0]=4 525 B7R1.4 Cc1cscc1Br TS09459 [1,0,0,1,0,0|2,0,0]=4 526 B7R1.4 Cc1cscc1C TS59997 [1,0,0,1,0,0|2,0,0]=4 527 B7R1.4 Cn1c(=O)ccs1 TS41073 [1,0,0,1,0,0|2,0,0]=4 528 B7R1.4 c1c(c(cs1)O)O TS04574 [1,0,0,1,0,0|2,0,0]=4 529 B7R1.24 C1C=CC=CC=C1 TS03657 [1,0,0,1,0,0|1,0,0]=3 530 B7R1.24 C1C=CC=CC=C1 TS33327 [1,0,0,1,0,0|1,0,0]=3 531 B7R1.24 C1CC=CC=CC1 TS03682 [1,0,0,1,0,0|1,0,1]=4 532 B7R1.24 c1ccc[cH+]cc1 TS14124 [1,0,0,1,0,0|1,0,1]=4 533 B7R1.24 c1ccc[cH+]cc1 TS56751 [1,0,0,1,0,0|1,0,1]=4 534 B9R1.7 CCOC1C=CC(=O)O1 TS36280 [0,1,0,1,0,0|0,0,2]=4 535 B9R1.7 Cc1ccc(o1)C=NO TS05082 [0,1,0,1,0,0|2,0,0]=4 536 B9R1.13 CC(=O)Cc1ccco1 TS32606 [0,1,0,1,0,0|2,0,0]=4 537 B9R1.13 CC(=O)Nc1cccs1 TS08939 [0,1,0,1,0,0|2,0,0]=4 538 B9R1.13 c1c(nc[nH]1)CC(=O)O TS42528 [0,1,0,1,0,0|1,0,1]=4 539 B9R1.13 c1c[nH]cc1CC(=O)O TS05070 [0,1,0,1,0,0|0,0,2]=4 540 B9R1.13 c1cc([nH]c1)CC(=O)O TS94888 [0,1,0,1,0,0|1,0,0]=3 541 B9R1.13 c1cc(oc1)CC(=O)O TS56166 [0,1,0,1,0,0|1,0,0]=3 542 B9R1.13 c1cc(sc1)CC(=O)Cl TS65658 [0,1,0,1,0,0|2,0,0]=4 543 B9R1.13 c1cc(sc1)CC(=O)N TS37498 [0,1,0,1,0,0|2,0,0]=4 544 B9R1.13 c1cc(sc1)CC(=O)O TS65656 [0,1,0,1,0,0|1,0,0]=3 545 B9R1.13 c1csc(n1)CC(=O)O TS88799 [0,1,0,1,0,0|1,0,1]=4 546 B9R1.13 c1cscc1CC(=O)O TS00281 [0,1,0,1,0,0|0,0,2]=4 547 B9R1.34 CC1CC(=CC(=O)O1)O TS36271 [0,1,0,1,0,0|0,0,2]=4 548 B9R1.34 Cc1cc(=O)[nH]c(=O)[nH]1 TS47226 [0,1,0,1,0,0|2,0,0]=4 549 B9R1.34 Cc1cc(=O)cc(o1)C TS08800 [0,1,0,1,0,0|1,0,0]=3 550 B9R1.34 Cc1cc([nH]c(=O)c1)O TS91354 [0,1,0,1,0,0|2,0,0]=4 551 B9R1.34 Cc1cc([o+]c(c1)C)C TS43713 [0,1,0,1,0,0|1,0,1]=4 552 B9R1.34 Cc1cc(cc(=O)[nH]1)O TS05069 [0,1,0,1,0,0|1,0,0]=3 553 B9R1.34 Cc1cc(cc(=O)o1)O TS71159 [0,1,0,1,0,0|0,0,0]=2 554 B9R1.34 Cc1cc(cc(c1)Br)Br TS02581 [0,1,0,1,0,0|2,0,0]=4 555 B9R1.34 Cc1cc(cc(c1)Br)C TS39522 [0,1,0,1,0,0|2,0,0]=4 556 B9R1.34 Cc1cc(cc(c1)Br)F TS60338 [0,1,0,1,0,0|2,0,0]=4 557 B9R1.34 Cc1cc(cc(c1)Br)O TS60008 [0,1,0,1,0,0|1,0,0]=3 558 B9R1.34 Cc1cc(cc(c1)C)C TS04831 [0,1,0,1,0,0|2,0,0]=4 559 B9R1.34 Cc1cc(cc(c1)Cl)C TS37452 [0,1,0,1,0,0|2,0,0]=4 560 B9R1.34 Cc1cc(cc(c1)Cl)Cl TS02195 [0,1,0,1,0,0|2,0,0]=4 561 B9R1.34 Cc1cc(cc(c1)Cl)F TS40000 [0,1,0,1,0,0|2,0,0]=4 562 B9R1.34 Cc1cc(cc(c1)Cl)O TS65999 [0,1,0,1,0,0|1,0,0]=3 563 B9R1.34 Cc1cc(cc(c1)F)C TS65460 [0,1,0,1,0,0|2,0,0]=4 564 B9R1.34 Cc1cc(cc(c1)F)F TS02199 [0,1,0,1,0,0|2,0,0]=4 565 B9R1.34 Cc1cc(cc(c1)F)N TS36054 [0,1,0,1,0,0|2,0,0]=4 566 B9R1.34 Cc1cc(cc(c1)I)C TS32973 [0,1,0,1,0,0|2,0,0]=4 567 B9R1.34 Cc1cc(cc(c1)I)F TS09380 [0,1,0,1,0,0|2,0,0]=4 568 B9R1.34 Cc1cc(cc(c1)I)I TS78662 [0,1,0,1,0,0|2,0,0]=4 569 B9R1.34 Cc1cc(cc(c1)N)C TS00132 [0,1,0,1,0,0|2,0,0]=4 570 B9R1.34 Cc1cc(cc(c1)O)C TS00131 [0,1,0,1,0,0|1,0,0]=3 571 B9R1.34 Cc1cc(cc(c1)O)N TS65077 [0,1,0,1,0,0|1,0,0]=3 572 B9R1.34 Cc1cc(cc(c1)O)O TS93840 [0,1,0,1,0,0|1,0,0]=3 573 B9R1.34 Cc1cc(cc(c1)O)O TS93948 [0,1,0,1,0,0|1,0,0]=3 574 B9R1.34 Cc1cc(cc(c1)P)C TS37177 [0,1,0,1,0,0|2,0,0]=4 575 B9R1.34 Cc1cc(cc(c1)S)C TS06301 [0,1,0,1,0,0|1,1,0]=4 576 B9R1.34 Cc1cc(cc(n1)C)Br TS16926 [0,1,0,1,0,0|2,0,0]=4 577 B9R1.34 Cc1cc(cc(n1)C)Cl TS03036 [0,1,0,1,0,0|2,0,0]=4 578 B9R1.34 Cc1cc(cc(n1)C)I TS53417 [0,1,0,1,0,0|2,0,0]=4 579 B9R1.34 Cc1cc(cc(n1)C)O TS47320 [0,1,0,1,0,0|2,0,0]=4 580 B9R1.34 Cc1cc(cc(n1)Cl)Cl TS11471 [0,1,0,1,0,0|2,0,0]=4 581 B9R1.34 Cc1cc(cc(n1)F)I TS39275 [0,1,0,1,0,0|2,0,0]=4 582 B9R1.34 Cc1cc(cc(n1)O)O TS36049 [0,1,0,1,0,0|1,0,0]=3 583 B9R1.34 Cc1cc(cn(=O)c1)C TS04962 [0,1,0,1,0,0|2,0,0]=4 584 B9R1.34 Cc1cc(cn(=O)c1)F TS36213 [0,1,0,1,0,0|2,0,0]=4 585 B9R1.34 Cc1cc(nc(c1)Br)C TS55094 [0,1,0,1,0,0|2,0,0]=4 586 B9R1.34 Cc1cc(nc(c1)C)C TS32481 [0,1,0,1,0,0|2,0,0]=4 587 B9R1.34 Cc1cc(nc(c1)C)C TS37495 [0,1,0,1,0,0|2,0,0]=4 588 B9R1.34 Cc1cc(nc(c1)Cl)C TS07712 [0,1,0,1,0,0|2,0,0]=4 589 B9R1.34 Cc1cc(nc(c1)N)C TS47386 [0,1,0,1,0,0|2,0,0]=4 590 B9R1.34 Cc1cc(nc(n1)C)O TS32610 [0,1,0,1,0,0|2,0,0]=4 591 B9R1.34 Cc1cc(oc(=O)c1)C TS32596 [0,1,0,1,0,0|0,0,0]=2 592 B9R1.34 Cc1nc(cc(n1)Cl)O TS40266 [0,1,0,1,0,0|2,0,0]=4 593 B9R1.34 Cc1nc(cc(n1)O)N TS05091 [0,1,0,1,0,0|2,0,0]=4 594 B9R1.34 Cc1nc(cc(n1)O)O TS32957 [0,1,0,1,0,0|2,0,0]=4 595 B9R1.34 c1c(cc(cc1Br)Br)O TS02578 [0,1,0,1,0,0|2,0,0]=4 596 B9R1.34 c1c(cc(cc1Cl)Br)O TS09334 [0,1,0,1,0,0|2,0,0]=4 597 B9R1.34 c1c(cc(cc1Cl)Cl)O TS65789 [0,1,0,1,0,0|2,0,0]=4 598 B9R1.34 c1c(cc(cc1F)Br)O TS09338 [0,1,0,1,0,0|2,0,0]=4 599 B9R1.34 c1c(cc(cc1F)Cl)O TS07276 [0,1,0,1,0,0|2,0,0]=4 600 B9R1.34 c1c(cc(cc1F)F)O TS02587 [0,1,0,1,0,0|2,0,0]=4 601 B9R1.34 c1c(cc(cc1O)O)N TS39338 [0,1,0,1,0,0|2,0,0]=4 602 B9R1.34 c1c(cc(cc1O)O)O TS93943 [0,1,0,1,0,0|2,0,0]=4 603 B9R1.34 c1c(cc(cc1O)O)O TS94513 [0,1,0,1,0,0|2,0,0]=4 604 B9R1.34 c1c(cc(nc1N)O)O TS05144 [0,1,0,1,0,0|2,0,0]=4 605 B9R1.41 B(c1c(ccs1)C)(O)O TS46474 [0,1,0,1,0,0|1,0,1]=4 606 B9R1.41 B(c1ccsc1C)(O)O TS06631 [0,1,0,1,0,0|1,0,1]=4 607 B9R1.41 C1CC(=C(C1)N)C(=O)O TS36222 [0,1,0,1,0,0|0,0,2]=4 608 B9R1.41 CC(=O)c1c(ccs1)Br TS38751 [0,1,0,1,0,0|2,0,0]=4 609 B9R1.41 CC(=O)c1c(ccs1)Cl TS42249 [0,1,0,1,0,0|2,0,0]=4 610 B9R1.41 CC(=O)c1c(ccs1)N TS47344 [0,1,0,1,0,0|2,0,0]=4 611 B9R1.41 CC(=O)c1cccn1C TS04953 [0,1,0,1,0,0|1,0,0]=3 612 B9R1.41 CC(=O)c1nccn1C TS86142 [0,1,0,1,0,0|2,0,0]=4 613 B9R1.41 Cc1c(c[nH]n1)C(=O)O TS05143 [0,1,0,1,0,0|1,0,0]=3 614 B9R1.41 Cc1c(cco1)C(=O)Cl TS40263 [0,1,0,1,0,0|1,0,0]=3 615 B9R1.41 Cc1c(cco1)C(=O)O TS05139 [0,1,0,1,0,0|0,0,0]=2 616 B9R1.41 Cc1c(ccs1)C(=O)N TS37500 [0,1,0,1,0,0|1,0,0]=3 617 B9R1.41 Cc1c(cno1)C(=O)C TS05072 [0,1,0,1,0,0|2,0,0]=4 618 B9R1.41 Cc1c(cno1)C(=O)Cl TS08886 [0,1,0,1,0,0|2,0,0]=4 619 B9R1.41 Cc1c(cno1)C(=O)O TS39785 [0,1,0,1,0,0|1,0,0]=3 620 B9R1.41 Cc1c(con1)C(=O)O TS02851 [0,1,0,1,0,0|1,0,0]=3 621 B9R1.41 Cc1c(nco1)C(=O)O TS55474 [0,1,0,1,0,0|1,0,0]=3 622 B9R1.41 Cc1c(ncs1)C(=O)O TS55484 [0,1,0,1,0,0|1,0,0]=3 623 B9R1.41 Cc1c(ocn1)C(=O)C TS46731 [0,1,0,1,0,0|2,0,0]=4 624 B9R1.41 Cc1c(ocn1)C(=O)Cl TS07135 [0,1,0,1,0,0|2,0,0]=4 625 B9R1.41 Cc1c(ocn1)C(=O)N TS05146 [0,1,0,1,0,0|2,0,0]=4 626 B9R1.41 Cc1c(ocn1)C(=O)O TS03173 [0,1,0,1,0,0|1,0,0]=3 627 B9R1.41 Cc1c(scn1)C(=O)C TS37499 [0,1,0,1,0,0|2,0,0]=4 628 B9R1.41 Cc1c(scn1)C(=O)O TS71243 [0,1,0,1,0,0|1,0,0]=3 629 B9R1.41 Cc1c(snn1)C(=O)O TS71222 [0,1,0,1,0,0|2,0,0]=4 630 B9R1.41 Cc1c[nH]cc1C(=O)C TS01987 [0,1,0,1,0,0|1,0,0]=3 631 B9R1.41 Cc1ccoc1C(=O)Cl TS40264 [0,1,0,1,0,0|1,0,0]=3 632 B9R1.41 Cc1ccoc1C(=O)O TS70657 [0,1,0,1,0,0|0,0,0]=2 633 B9R1.41 Cc1ccsc1C(=O)C TS37389 [0,1,0,1,0,0|1,0,0]=3 634 B9R1.41 Cc1ccsc1C(=O)Cl TS42248 [0,1,0,1,0,0|1,0,0]=3 635 B9R1.41 Cc1ccsc1C(=O)N TS37501 [0,1,0,1,0,0|1,0,0]=3 636 B9R1.41 Cc1ccsc1C(=O)O TS70685 [0,1,0,1,0,0|0,0,0]=2 637 B9R1.41 Cc1cnoc1C(=O)O TS03172 [0,1,0,1,0,0|1,0,0]=3 638 B9R1.41 Cc1conc1C(=O)O TS05238 [0,1,0,1,0,0|1,0,0]=3 639 B9R1.41 Cn1c(ccn1)C(=O)O TS16656 [0,1,0,1,0,0|1,0,0]=3 640 B9R1.41 Cn1cccc1C(=O)O TS46984 [0,1,0,1,0,0|0,0,0]=2 641 B9R1.41 Cn1ccnc1C(=O)O TS00468 [0,1,0,1,0,0|1,0,0]=3 642 B9R1.41 Cn1cncc1C(=O)Cl TS14718 [0,1,0,1,0,0|2,0,0]=4 643 B9R1.41 Cn1cncc1C(=O)Cl TS40270 [0,1,0,1,0,0|2,0,0]=4 644 B9R1.41 Cn1cncc1C(=O)O TS00470 [0,1,0,1,0,0|1,0,0]=3 645 B9R1.41 c1c(c(cs1)Br)C(=O)O TS09619 [0,1,0,1,0,0|1,0,0]=3 646 B9R1.41 c1c(c(n[nH]1)C(=O)O)Br TS17204 [0,1,0,1,0,0|2,0,0]=4 647 B9R1.41 c1c(c(n[nH]1)N)C(=O)O TS46439 [0,1,0,1,0,0|2,0,0]=4 648 B9R1.41 c1c(c(ns1)Cl)C(=O)O TS42651 [0,1,0,1,0,0|2,0,0]=4 649 B9R1.41 c1cc(n(c1)N)C(=O)N TS89649 [0,1,0,1,0,0|2,0,0]=4 650 B9R1.41 c1coc(c1Br)C(=O)O TS51224 [0,1,0,1,0,0|1,0,0]=3 651 B9R1.41 c1coc(c1C(=O)O)Br TS17203 [0,1,0,1,0,0|1,0,0]=3 652 B9R1.41 c1csc(c1Br)C(=O)Cl TS24054 [0,1,0,1,0,0|2,0,0]=4 653 B9R1.41 c1csc(c1Br)C(=O)N TS20092 [0,1,0,1,0,0|2,0,0]=4 654 B9R1.41 c1csc(c1Br)C(=O)O TS09502 [0,1,0,1,0,0|1,0,0]=3 655 B9R1.41 c1csc(c1C(=O)N)N TS40037 [0,1,0,1,0,0|2,0,0]=4 656 B9R1.41 c1csc(c1C(=O)O)Br TS08315 [0,1,0,1,0,0|1,0,0]=3 657 B9R1.41 c1csc(c1C(=O)O)Cl TS00972 [0,1,0,1,0,0|1,0,0]=3 658 B9R1.41 c1csc(c1C(=O)O)F TS07162 [0,1,0,1,0,0|1,0,0]=3 659 B9R1.41 c1csc(c1C(=O)O)N TS55051 [0,1,0,1,0,0|1,0,0]=3 660 B9R1.41 c1csc(c1Cl)C(=O)Cl TS48025 [0,1,0,1,0,0|2,0,0]=4 661 B9R1.41 c1csc(c1Cl)C(=O)N TS42361 [0,1,0,1,0,0|2,0,0]=4 662 B9R1.41 c1csc(c1Cl)C(=O)O TS42529 [0,1,0,1,0,0|1,0,0]=3 663 B9R1.41 c1csc(c1F)C(=O)O TS70577 [0,1,0,1,0,0|1,0,0]=3 664 B9R1.41 c1csc(c1I)C(=O)O TS28552 [0,1,0,1,0,0|1,0,0]=3 665 B9R1.41 c1csc(c1N)C(=O)N TS37588 [0,1,0,1,0,0|2,0,0]=4 666 B9R1.41 c1csc(c1N)C(=O)O TS14481 [0,1,0,1,0,0|1,0,0]=3 667 B9R1.41 c1csc(c1N)C(=O)O TS40071 [0,1,0,1,0,0|1,0,0]=3 668 B9R1.41 c1csc(c1O)C(=O)O TS40161 [0,1,0,1,0,0|1,0,0]=3 669 B9R1.41 c1nc(c(s1)Br)C(=O)O TS71468 [0,1,0,1,0,0|2,0,0]=4 670 B9R1.41 c1nc(c(s1)C(=O)O)Cl TS71047 [0,1,0,1,0,0|2,0,0]=4 671 B9R1.1 C=Cc1ccc(cc1)O TS71308 [0,1,0,1,0,0|1,0,1]=4 672 B9R1.1 CCc1ccc(cc1)O TS04905 [0,1,0,1,0,0|1,0,1]=4 673 B9R1.1 CCc1ccc(nc1)O TS04959 [0,1,0,1,0,0|1,0,1]=4 674 B9R1.1 CNc1ccc(cc1)O TS04963 [0,1,0,1,0,0|2,0,0]=4 675 B9R1.1 CNc1ccc(cc1)O TS78698 [0,1,0,1,0,0|2,0,0]=4 676 B9R1.1 COc1ccc(cc1)O TS02083 [0,1,0,1,0,0|2,0,0]=4 677 B9R1.1 COc1ccc(cn1)O TS71568 [0,1,0,1,0,0|2,0,0]=4 678 B9R1.1 CSc1ccc(cc1)O TS37396 [0,1,0,1,0,0|2,0,0]=4 679 B9R1.1 c1cc(ccc1C=O)O TS01630 [0,1,0,1,0,0|2,0,0]=4 680 B9R1.1 c1cc(ccc1C=O)O TS42180 [0,1,0,1,0,0|2,0,0]=4 681 B9R1.1 c1cc(ncc1C=O)O TS55611 [0,1,0,1,0,0|2,0,0]=4 682 B9R1.1 c1cc(ncc1O)C=O TS03343 [0,1,0,1,0,0|2,0,0]=4 683 B9R1.2 C#Cc1cccc(c1)O TS32329 [0,1,0,1,0,0|1,0,1]=4 684 B9R1.2 C1C=CC(=O)O[C@@H]1CCl TS07277 [0,1,0,1,0,0|0,0,2]=4 685 B9R1.2 CC[n+]1cccc(c1)O TS38523 [0,1,0,1,0,0|1,0,1]=4 686 B9R1.2 CCc1cccc(c1)Br TS32764 [0,1,0,1,0,0|2,0,0]=4 687 B9R1.2 CCc1cccc(c1)C TS04835 [0,1,0,1,0,0|2,0,0]=4 688 B9R1.2 CCc1cccc(c1)N TS32463 [0,1,0,1,0,0|2,0,0]=4 689 B9R1.2 CCc1cccc(c1)O TS04895 [0,1,0,1,0,0|1,0,0]=3 690 B9R1.2 CCc1cccc(n1)C TS32466 [0,1,0,1,0,0|2,0,0]=4 691 B9R1.2 CCc1cccc(n1)N TS60098 [0,1,0,1,0,0|2,0,0]=4 692 B9R1.2 CNc1cccc(c1)Br TS48829 [0,1,0,1,0,0|2,0,0]=4 693 B9R1.2 CNc1cccc(c1)Cl TS37535 [0,1,0,1,0,0|2,0,0]=4 694 B9R1.2 CNc1cccc(c1)F TS70598 [0,1,0,1,0,0|2,0,0]=4 695 B9R1.2 CNc1cccc(n1)Cl TS94212 [0,1,0,1,0,0|2,0,0]=4 696 B9R1.2 COc1cc(cnc1)O TS55469 [0,1,0,1,0,0|2,0,0]=4 697 B9R1.2 COc1cc[nH]c(=O)c1 TS71209 [0,1,0,1,0,0|2,0,0]=4 698 B9R1.2 COc1cccc(c1)Br TS00028 [0,1,0,1,0,0|2,0,0]=4 699 B9R1.2 COc1cccc(c1)Cl TS37686 [0,1,0,1,0,0|2,0,0]=4 700 B9R1.2 COc1cccc(c1)F TS70591 [0,1,0,1,0,0|2,0,0]=4 701 B9R1.2 COc1cccc(c1)I TS39445 [0,1,0,1,0,0|2,0,0]=4 702 B9R1.2 COc1cccc(c1)N TS02081 [0,1,0,1,0,0|2,0,0]=4 703 B9R1.2 COc1cccc(c1)N TS11191 [0,1,0,1,0,0|2,0,0]=4 704 B9R1.2 COc1cccc(c1)O TS39714 [0,1,0,1,0,0|1,0,0]=3 705 B9R1.2 COc1cccc(c1)S TS70650 [0,1,0,1,0,0|1,1,0]=4 706 B9R1.2 COc1cccc(c1)[Zn+] TS74541 [0,1,0,1,0,0|2,0,0]=4 707 B9R1.2 COc1cccc(n1)Br TS08366 [0,1,0,1,0,0|2,0,0]=4 708 B9R1.2 COc1cccc(n1)Cl TS55270 [0,1,0,1,0,0|2,0,0]=4 709 B9R1.2 COc1cccc(n1)I TS56597 [0,1,0,1,0,0|2,0,0]=4 710 B9R1.2 COc1cccc(n1)O TS05074 [0,1,0,1,0,0|1,0,0]=3 711 B9R1.2 CSc1[nH]c(=O)ccn1 TS89161 [0,1,0,1,0,0|2,0,0]=4 712 B9R1.2 CSc1cccc(c1)Br TS60340 [0,1,0,1,0,0|2,0,0]=4 713 B9R1.2 CSc1cccc(c1)Cl TS42003 [0,1,0,1,0,0|2,0,0]=4 714 B9R1.2 CSc1cccc(c1)F TS60012 [0,1,0,1,0,0|2,0,0]=4 715 B9R1.2 CSc1cccc(c1)I TS27987 [0,1,0,1,0,0|2,0,0]=4 716 B9R1.2 CSc1cccc(c1)N TS02674 [0,1,0,1,0,0|2,0,0]=4 717 B9R1.2 CSc1nccc(n1)O TS65608 [0,1,0,1,0,0|2,0,0]=4 718 B9R1.2 Cc1cc(ccn1)C=O TS02448 [0,1,0,1,0,0|2,0,0]=4 719 B9R1.2 Cc1cc(cnc1)C=O TS01158 [0,1,0,1,0,0|2,0,0]=4 720 B9R1.2 Cc1cc(cnc1)CO TS04972 [0,1,0,1,0,0|2,0,0]=4 721 B9R1.2 Cc1cc(cnc1)OC TS04960 [0,1,0,1,0,0|2,0,0]=4 722 B9R1.2 Cc1cccc(c1)C#C TS32229 [0,1,0,1,0,0|2,0,0]=4 723 B9R1.2 Cc1cccc(c1)C#N TS02843 [0,1,0,1,0,0|2,0,0]=4 724 B9R1.2 Cc1cccc(c1)C=C TS70680 [0,1,0,1,0,0|2,0,0]=4 725 B9R1.2 Cc1cccc(c1)CBr TS00037 [0,1,0,1,0,0|2,0,0]=4 726 B9R1.2 Cc1cccc(c1)CCl TS37460 [0,1,0,1,0,0|2,0,0]=4 727 B9R1.2 Cc1cccc(c1)CN TS04866 [0,1,0,1,0,0|2,0,0]=4 728 B9R1.2 Cc1cccc(c1)CO TS04903 [0,1,0,1,0,0|1,0,0]=3 729 B9R1.2 Cc1cccc(c1)CS TS06306 [0,1,0,1,0,0|1,1,0]=4 730 B9R1.2 Cc1cccc(c1)C[Zn+] TS38912 [0,1,0,1,0,0|2,0,0]=4 731 B9R1.2 Cc1cccc(c1)NC TS32467 [0,1,0,1,0,0|2,0,0]=4 732 B9R1.2 Cc1cccc(c1)NN TS04918 [0,1,0,1,0,0|2,0,0]=4 733 B9R1.2 Cc1cccc(c1)NN TS41997 [0,1,0,1,0,0|2,0,0]=4 734 B9R1.2 Cc1cccc(c1)OC TS32509 [0,1,0,1,0,0|1,0,0]=3 735 B9R1.2 Cc1cccc(c1)[Mg]Br TS52067 [0,1,0,1,0,0|2,0,0]=4 736 B9R1.2 Cc1cccc(c1)[Mg]Cl TS40952 [0,1,0,1,0,0|2,0,0]=4 737 B9R1.2 Cc1cccc(n1)C#N TS55295 [0,1,0,1,0,0|2,0,0]=4 738 B9R1.2 Cc1cccc(n1)C=C TS04794 [0,1,0,1,0,0|2,0,0]=4 739 B9R1.2 Cc1cccc(n1)C=O TS85261 [0,1,0,1,0,0|1,0,0]=3 740 B9R1.2 Cc1cccc(n1)CBr TS30360 [0,1,0,1,0,0|2,0,0]=4 741 B9R1.2 Cc1cccc(n1)CBr TS48832 [0,1,0,1,0,0|2,0,0]=4 742 B9R1.2 Cc1cccc(n1)CCl TS46378 [0,1,0,1,0,0|2,0,0]=4 743 B9R1.2 Cc1cccc(n1)CN TS01962 [0,1,0,1,0,0|2,0,0]=4 744 B9R1.2 Cc1cccc(n1)CO TS04961 [0,1,0,1,0,0|1,0,0]=3 745 B9R1.2 Cc1cccc(n1)OC TS00087 [0,1,0,1,0,0|1,0,0]=3 746 B9R1.2 Cc1ccnc(c1)C=O TS03178 [0,1,0,1,0,0|2,0,0]=4 747 B9R1.2 Cc1ccnc(c1)OC TS04955 [0,1,0,1,0,0|2,0,0]=4 748 B9R1.2 Cc1ccnc(n1)C=O TS90032 [0,1,0,1,0,0|2,0,0]=4 749 B9R1.2 Cc1ccnc(n1)CO TS89016 [0,1,0,1,0,0|2,0,0]=4 750 B9R1.2 Cc1nccc(n1)C=O TS02450 [0,1,0,1,0,0|2,0,0]=4 751 B9R1.2 c1c[nH]c(=O)cc1CN TS90761 [0,1,0,1,0,0|2,0,0]=4 752 B9R1.2 c1c[nH]c(=O)cc1CO TS90976 [0,1,0,1,0,0|2,0,0]=4 753 B9R1.2 c1cc(cc(c1)Br)C=O TS09477 [0,1,0,1,0,0|2,0,0]=4 754 B9R1.2 c1cc(cc(c1)Br)CBr TS09487 [0,1,0,1,0,0|2,0,0]=4 755 B9R1.2 c1cc(cc(c1)Br)CCl TS09488 [0,1,0,1,0,0|2,0,0]=4 756 B9R1.2 c1cc(cc(c1)Br)CN TS09486 [0,1,0,1,0,0|2,0,0]=4 757 B9R1.2 c1cc(cc(c1)Br)CN TS23568 [0,1,0,1,0,0|2,0,0]=4 758 B9R1.2 c1cc(cc(c1)Br)CO TS09485 [0,1,0,1,0,0|2,0,0]=4 759 B9R1.2 c1cc(cc(c1)Br)CS TS19525 [0,1,0,1,0,0|2,0,0]=4 760 B9R1.2 c1cc(cc(c1)Cl)C=O TS00142 [0,1,0,1,0,0|2,0,0]=4 761 B9R1.2 c1cc(cc(c1)Cl)CBr TS02030 [0,1,0,1,0,0|2,0,0]=4 762 B9R1.2 c1cc(cc(c1)Cl)CCl TS01788 [0,1,0,1,0,0|2,0,0]=4 763 B9R1.2 c1cc(cc(c1)Cl)CN TS02029 [0,1,0,1,0,0|2,0,0]=4 764 B9R1.2 c1cc(cc(c1)Cl)CO TS02715 [0,1,0,1,0,0|2,0,0]=4 765 B9R1.2 c1cc(cc(c1)F)C=O TS16744 [0,1,0,1,0,0|2,0,0]=4 766 B9R1.2 c1cc(cc(c1)F)CBr TS70593 [0,1,0,1,0,0|2,0,0]=4 767 B9R1.2 c1cc(cc(c1)F)CCl TS70594 [0,1,0,1,0,0|2,0,0]=4 768 B9R1.2 c1cc(cc(c1)F)CN TS39435 [0,1,0,1,0,0|2,0,0]=4 769 B9R1.2 c1cc(cc(c1)F)CO TS39434 [0,1,0,1,0,0|2,0,0]=4 770 B9R1.2 c1cc(cc(c1)F)CS TS06688 [0,1,0,1,0,0|2,0,0]=4 771 B9R1.2 c1cc(cc(c1)I)C=O TS53246 [0,1,0,1,0,0|2,0,0]=4 772 B9R1.2 c1cc(cc(c1)I)CBr TS70629 [0,1,0,1,0,0|2,0,0]=4 773 B9R1.2 c1cc(cc(c1)I)CN TS53419 [0,1,0,1,0,0|2,0,0]=4 774 B9R1.2 c1cc(cc(c1)I)CN TS73918 [0,1,0,1,0,0|2,0,0]=4 775 B9R1.2 c1cc(cc(c1)I)CO TS53549 [0,1,0,1,0,0|2,0,0]=4 776 B9R1.2 c1cc(cc(c1)N)C=O TS04864 [0,1,0,1,0,0|2,0,0]=4 777 B9R1.2 c1cc(cc(c1)N)C=O TS10917 [0,1,0,1,0,0|2,0,0]=4 778 B9R1.2 c1cc(cc(c1)N)CN TS32516 [0,1,0,1,0,0|2,0,0]=4 779 B9R1.2 c1cc(cc(c1)N)CO TS59603 [0,1,0,1,0,0|2,0,0]=4 780 B9R1.2 c1cc(cc(c1)O)C#N TS02727 [0,1,0,1,0,0|1,0,1]=4 781 B9R1.2 c1cc(cc(c1)O)C=O TS70619 [0,1,0,1,0,0|1,0,1]=4 782 B9R1.2 c1cc(cc(c1)O)CBr TS49013 [0,1,0,1,0,0|1,0,0]=3 783 B9R1.2 c1cc(cc(c1)O)CCl TS37687 [0,1,0,1,0,0|1,0,0]=3 784 B9R1.2 c1cc(cc(c1)O)CO TS32602 [0,1,0,1,0,0|1,0,0]=3 785 B9R1.2 c1cc(cn(=O)c1)CO TS05088 [0,1,0,1,0,0|2,0,0]=4 786 B9R1.2 c1cc(nc(c1)Br)C=O TS16476 [0,1,0,1,0,0|2,0,0]=4 787 B9R1.2 c1cc(nc(c1)Br)CBr TS28129 [0,1,0,1,0,0|2,0,0]=4 788 B9R1.2 c1cc(nc(c1)Br)CN TS49016 [0,1,0,1,0,0|2,0,0]=4 789 B9R1.2 c1cc(nc(c1)Br)CO TS55136 [0,1,0,1,0,0|2,0,0]=4 790 B9R1.2 c1cc(nc(c1)Cl)C=O TS55586 [0,1,0,1,0,0|2,0,0]=4 791 B9R1.2 c1cc(nc(c1)Cl)CBr TS39094 [0,1,0,1,0,0|2,0,0]=4 792 B9R1.2 c1cc(nc(c1)Cl)CO TS46565 [0,1,0,1,0,0|2,0,0]=4 793 B9R1.2 c1cc(nc(c1)Cl)CO TS55567 [0,1,0,1,0,0|2,0,0]=4 794 B9R1.2 c1cc(nc(c1)F)C=O TS55360 [0,1,0,1,0,0|2,0,0]=4 795 B9R1.2 c1cc(nc(c1)I)CO TS25668 [0,1,0,1,0,0|2,0,0]=4 796 B9R1.2 c1cnc(cc1C=O)O TS55404 [0,1,0,1,0,0|2,0,0]=4 797 B9R1.2 c1cnc(nc1CN)O TS88742 [0,1,0,1,0,0|2,0,0]=4 798 B9R1.3 CC1=CC=C[C@H]([C@H]1O)O TS05151 [0,1,0,1,0,0|0,0,2]=4 799 B9R1.3 Cc1c(c(=O)cc[nH]1)O TS05073 [0,1,0,1,0,0|1,0,0]=3 800 B9R1.3 Cc1c(c(=O)cco1)O TS05135 [0,1,0,1,0,0|1,0,0]=3 801 B9R1.3 Cc1c(cccc1F)O TS70572 [0,1,0,1,0,0|2,0,0]=4 802 B9R1.3 Cc1c(cccc1O)N TS02637 [0,1,0,1,0,0|2,0,0]=4 803 B9R1.3 Cc1c(cccc1O)O TS32599 [0,1,0,1,0,0|2,0,0]=4 804 B9R1.3 Cc1cccc([n+]1[O-])N TS05012 [0,1,0,1,0,0|1,0,1]=4 805 B9R1.3 Cc1cccc(c1Br)C TS47327 [0,1,0,1,0,0|2,0,0]=4 806 B9R1.3 Cc1cccc(c1Br)Cl TS01772 [0,1,0,1,0,0|2,0,0]=4 807 B9R1.3 Cc1cccc(c1Br)F TS09120 [0,1,0,1,0,0|2,0,0]=4 808 B9R1.3 Cc1cccc(c1C)Br TS65899 [0,1,0,1,0,0|2,0,0]=4 809 B9R1.3 Cc1cccc(c1C)C TS07872 [0,1,0,1,0,0|2,0,0]=4 810 B9R1.3 Cc1cccc(c1C)Cl TS65291 [0,1,0,1,0,0|2,0,0]=4 811 B9R1.3 Cc1cccc(c1C)F TS65316 [0,1,0,1,0,0|2,0,0]=4 812 B9R1.3 Cc1cccc(c1C)I TS25160 [0,1,0,1,0,0|2,0,0]=4 813 B9R1.3 Cc1cccc(c1C)N TS07902 [0,1,0,1,0,0|2,0,0]=4 814 B9R1.3 Cc1cccc(c1C)N TS10929 [0,1,0,1,0,0|2,0,0]=4 815 B9R1.3 Cc1cccc(c1C)O TS07901 [0,1,0,1,0,0|1,0,0]=3 816 B9R1.3 Cc1cccc(c1C)S TS06305 [0,1,0,1,0,0|1,1,0]=4 817 B9R1.3 Cc1cccc(c1C)[Zn+] TS55969 [0,1,0,1,0,0|2,0,0]=4 818 B9R1.3 Cc1cccc(c1Cl)Br TS20048 [0,1,0,1,0,0|2,0,0]=4 819 B9R1.3 Cc1cccc(c1Cl)C TS37458 [0,1,0,1,0,0|2,0,0]=4 820 B9R1.3 Cc1cccc(c1Cl)Cl TS11355 [0,1,0,1,0,0|2,0,0]=4 821 B9R1.3 Cc1cccc(c1F)Br TS65480 [0,1,0,1,0,0|2,0,0]=4 822 B9R1.3 Cc1cccc(c1F)C TS09256 [0,1,0,1,0,0|2,0,0]=4 823 B9R1.3 Cc1cccc(c1F)Cl TS22994 [0,1,0,1,0,0|2,0,0]=4 824 B9R1.3 Cc1cccc(c1F)I TS65047 [0,1,0,1,0,0|2,0,0]=4 825 B9R1.3 Cc1cccc(c1F)N TS02631 [0,1,0,1,0,0|2,0,0]=4 826 B9R1.3 Cc1cccc(c1F)O TS08401 [0,1,0,1,0,0|1,0,0]=3 827 B9R1.3 Cc1cccc(c1I)C TS53266 [0,1,0,1,0,0|2,0,0]=4 828 B9R1.3 Cc1cccc(c1I)Cl TS65975 [0,1,0,1,0,0|2,0,0]=4 829 B9R1.3 Cc1cccc(c1I)F TS70566 [0,1,0,1,0,0|2,0,0]=4 830 B9R1.3 Cc1cccc(c1N)Br TS48835 [0,1,0,1,0,0|2,0,0]=4 831 B9R1.3 Cc1cccc(c1N)Cl TS00930 [0,1,0,1,0,0|2,0,0]=4 832 B9R1.3 Cc1cccc(c1N)F TS55366 [0,1,0,1,0,0|2,0,0]=4 833 B9R1.3 Cc1cccc(c1N)N TS00551 [0,1,0,1,0,0|2,0,0]=4 834 B9R1.3 Cc1cccc(c1N)O TS47377 [0,1,0,1,0,0|1,0,0]=3 835 B9R1.3 Cc1cccc(c1O)C TS04899 [0,1,0,1,0,0|1,0,0]=3 836 B9R1.3 Cc1cccc(c1O)Cl TS37681 [0,1,0,1,0,0|1,0,0]=3 837 B9R1.3 Cc1cccc(c1O)N TS55527 [0,1,0,1,0,0|1,0,0]=3 838 B9R1.3 Cc1cccc(c1O)O TS32601 [0,1,0,1,0,0|0,0,1]=3 839 B9R1.3 Cc1cccc(c1S)C TS06310 [0,1,0,1,0,0|1,1,0]=4 840 B9R1.3 Cc1cccc(n1=O)C TS04973 [0,1,0,1,0,0|1,0,0]=3 841 B9R1.3 Cc1cccn(=O)c1C TS04975 [0,1,0,1,0,0|2,0,0]=4 842 B9R1.3 Cc1ccnc(c1Br)O TS15903 [0,1,0,1,0,0|2,0,0]=4 843 B9R1.3 Cc1ccnc(c1O)Cl TS06902 [0,1,0,1,0,0|2,0,0]=4 844 B9R1.3 Cc1cncc(c1O)F TS05257 [0,1,0,1,0,0|2,0,0]=4 845 B9R1.3 Cn1cccc(c1=O)Br TS91255 [0,1,0,1,0,0|2,0,0]=4 846 B9R1.3 Cn1cccc(c1=O)N TS86768 [0,1,0,1,0,0|2,0,0]=4 847 B9R1.3 c1cc(c(c(c1)Br)Br)O TS63062 [0,1,0,1,0,0|2,0,0]=4 848 B9R1.3 c1cc(c(c(c1)Br)Cl)O TS65078 [0,1,0,1,0,0|2,0,0]=4 849 B9R1.3 c1cc(c(c(c1)Br)I)O TS58872 [0,1,0,1,0,0|2,0,0]=4 850 B9R1.3 c1cc(c(c(c1)Br)N)O TS08284 [0,1,0,1,0,0|2,0,0]=4 851 B9R1.3 c1cc(c(c(c1)Br)O)Br TS00698 [0,1,0,1,0,0|2,0,0]=4 852 B9R1.3 c1cc(c(c(c1)Br)O)F TS60270 [0,1,0,1,0,0|2,0,0]=4 853 B9R1.3 c1cc(c(c(c1)Br)O)N TS00797 [0,1,0,1,0,0|2,0,0]=4 854 B9R1.3 c1cc(c(c(c1)Cl)Br)O TS43335 [0,1,0,1,0,0|2,0,0]=4 855 B9R1.3 c1cc(c(c(c1)Cl)Cl)O TS07896 [0,1,0,1,0,0|2,0,0]=4 856 B9R1.3 c1cc(c(c(c1)Cl)F)O TS65486 [0,1,0,1,0,0|2,0,0]=4 857 B9R1.3 c1cc(c(c(c1)Cl)I)O TS67648 [0,1,0,1,0,0|2,0,0]=4 858 B9R1.3 c1cc(c(c(c1)Cl)O)Cl TS11645 [0,1,0,1,0,0|2,0,0]=4 859 B9R1.3 c1cc(c(c(c1)Cl)O)F TS55258 [0,1,0,1,0,0|2,0,0]=4 860 B9R1.3 c1cc(c(c(c1)F)Br)O TS08300 [0,1,0,1,0,0|2,0,0]=4 861 B9R1.3 c1cc(c(c(c1)F)Cl)O TS55192 [0,1,0,1,0,0|2,0,0]=4 862 B9R1.3 c1cc(c(c(c1)F)F)O TS00559 [0,1,0,1,0,0|2,0,0]=4 863 B9R1.3 c1cc(c(c(c1)F)I)O TS57022 [0,1,0,1,0,0|2,0,0]=4 864 B9R1.3 c1cc(c(c(c1)F)O)F TS47306 [0,1,0,1,0,0|2,0,0]=4 865 B9R1.3 c1cc(c(c(c1)F)O)N TS01226 [0,1,0,1,0,0|2,0,0]=4 866 B9R1.3 c1cc(c(c(c1)F)O)O TS70596 [0,1,0,1,0,0|1,0,1]=4 867 B9R1.3 c1cc(c(c(c1)I)Br)O TS58871 [0,1,0,1,0,0|2,0,0]=4 868 B9R1.3 c1cc(c(c(c1)I)Cl)O TS67649 [0,1,0,1,0,0|2,0,0]=4 869 B9R1.3 c1cc(c(c(c1)I)I)O TS78771 [0,1,0,1,0,0|2,0,0]=4 870 B9R1.3 c1cc(c(c(c1)I)N)O TS25664 [0,1,0,1,0,0|2,0,0]=4 871 B9R1.3 c1cc(c(c(c1)I)O)F TS57023 [0,1,0,1,0,0|2,0,0]=4 872 B9R1.3 c1cc(c(c(c1)O)Br)O TS85134 [0,1,0,1,0,0|2,0,0]=4 873 B9R1.3 c1cc(c(c(c1)O)Cl)N TS06903 [0,1,0,1,0,0|2,0,0]=4 874 B9R1.3 c1cc(c(c(c1)O)Cl)O TS00967 [0,1,0,1,0,0|2,0,0]=4 875 B9R1.3 c1cc(c(c(c1)O)F)O TS65432 [0,1,0,1,0,0|2,0,0]=4 876 B9R1.3 c1cc(c(c(c1)O)N)N TS00548 [0,1,0,1,0,0|2,0,0]=4 877 B9R1.3 c1cc(c(c(c1)O)N)O TS08269 [0,1,0,1,0,0|2,0,0]=4 878 B9R1.3 c1cc(c(c(c1)O)N)O TS09111 [0,1,0,1,0,0|2,0,0]=4 879 B9R1.3 c1cc(c(c(c1)O)O)O TS05138 [0,1,0,1,0,0|1,0,1]=4 880 B9R1.3 c1cc(n(=O)c(c1)Cl)Cl TS11786 [0,1,0,1,0,0|2,0,0]=4 881 B9R1.5 c1ccc(c(=O)cc1)O TS32491 [0,1,0,1,0,0|0,0,1]=3 882 B9R1.11 CC(=NO)c1ccco1 TS05079 [0,1,0,1,0,0|2,0,0]=4 883 B9R1.11 CCC(=O)c1ccco1 TS07974 [0,1,0,1,0,0|2,0,0]=4 884 B9R1.11 CCC(=O)c1cccs1 TS37392 [0,1,0,1,0,0|2,0,0]=4 885 B9R1.11 COC(=O)C1=CCCC1 TS85230 [0,1,0,1,0,0|0,0,2]=4 886 B9R1.11 COC(=O)C1CC=CC1 TS05159 [0,1,0,1,0,0|0,0,2]=4 887 B9R1.11 COC(=O)c1[nH]ccn1 TS87683 [0,1,0,1,0,0|2,0,0]=4 888 B9R1.11 COC(=O)c1c[nH]cn1 TS01547 [0,1,0,1,0,0|2,0,0]=4 889 B9R1.11 COC(=O)c1cc[nH]n1 TS01548 [0,1,0,1,0,0|2,0,0]=4 890 B9R1.11 COC(=O)c1ccc[nH]1 TS01549 [0,1,0,1,0,0|1,0,0]=3 891 B9R1.11 COC(=O)c1ccco1 TS56258 [0,1,0,1,0,0|1,0,0]=3 892 B9R1.11 COC(=O)c1cccs1 TS37577 [0,1,0,1,0,0|1,0,0]=3 893 B9R1.11 COC(=O)c1cccs1 TS37579 [0,1,0,1,0,0|1,0,0]=3 894 B9R1.11 COC(=O)c1ccns1 TS56200 [0,1,0,1,0,0|2,0,0]=4 895 B9R1.11 COC(=O)c1ccoc1 TS00187 [0,1,0,1,0,0|1,0,1]=4 896 B9R1.11 COC(=O)c1ccsc1 TS37576 [0,1,0,1,0,0|1,0,1]=4 897 B9R1.11 COC(=O)c1cncs1 TS01561 [0,1,0,1,0,0|2,0,0]=4 898 B9R1.11 COC(=O)c1cscn1 TS01560 [0,1,0,1,0,0|2,0,0]=4 899 B9R1.11 COC(=O)n1cccc1 TS05085 [0,1,0,1,0,0|1,0,1]=4 900 B9R1.11 c1cc([nH]c1)C(=O)CCl TS40119 [0,1,0,1,0,0|2,0,0]=4 901 B9R1.11 c1cc(oc1)C(=N)NO TS36105 [0,1,0,1,0,0|2,0,0]=4 902 B9R1.11 c1cc(oc1)C(=O)NN TS36103 [0,1,0,1,0,0|2,0,0]=4 903 B9R1.11 c1cc(sc1)C(=NO)N TS37586 [0,1,0,1,0,0|2,0,0]=4 904 B9R1.11 c1cc(sc1)C(=O)CBr TS47079 [0,1,0,1,0,0|2,0,0]=4 905 B9R1.11 c1cc(sc1)C(=O)CCl TS42252 [0,1,0,1,0,0|2,0,0]=4 906 B9R1.11 c1cc(sc1)C(=O)NN TS37584 [0,1,0,1,0,0|2,0,0]=4 907 B9R1.21 CCc1ccc(o1)C=O TS32598 [0,1,0,1,0,0|0,0,1]=3 908 B9R1.21 CCc1ccc(s1)C=O TS06487 [0,1,0,1,0,0|0,1,1]=4 909 B9R1.21 CSc1ccc([nH]1)C=O TS37496 [0,1,0,1,0,0|2,0,0]=4 910 B9R1.21 CSc1ccc(s1)C=O TS11041 [0,1,0,1,0,0|1,1,0]=4 911 B9R1.21 c1cc(oc1C=O)C=O TS47261 [0,1,0,1,0,0|1,0,0]=3 912 B9R1.21 c1cc(oc1CCl)C=O TS40262 [0,1,0,1,0,0|1,0,1]=4 913 B9R1.21 c1cc(oc1CO)C=O TS71320 [0,1,0,1,0,0|1,0,1]=4 914 B9R1.21 c1cc(sc1C=O)C=O TS37379 [0,1,0,1,0,0|1,1,0]=4 915 B9R1.79 COC(=O)C=C1COC1 TS91721 [0,1,0,1,0,0|1,0,1]=4 916 B9R1.6 C1C=CCN[C@@H]1C(=O)O TS36225 [0,1,0,1,0,0|0,0,2]=4 917 B9R1.6 C1CC(CC=C1)C(=O)O TS02731 [0,1,0,1,0,0|0,0,2]=4 918 B9R1.6 C1CC(OC=C1)C(=O)O TS36279 [0,1,0,1,0,0|0,0,2]=4 919 B9R1.6 C1CCC(=CC1)C(=O)O TS05156 [0,1,0,1,0,0|0,0,2]=4 920 B9R1.6 C1C[C@@H](CC=C1)C(=O)O TS36128 [0,1,0,1,0,0|0,0,2]=4 921 B9R1.6 C1C[C@H](CC=C1)C(=O)O TS90359 [0,1,0,1,0,0|0,0,2]=4 922 B9R1.6 CC(=O)c1ccccc1 TS32455 [0,1,0,1,0,0|1,0,1]=4 923 B9R1.6 CC(=O)c1ccccc1 TS32456 [0,1,0,1,0,0|1,0,1]=4 924 B9R1.6 CC(=O)c1ccccc1 TS38236 [0,1,0,1,0,0|1,0,1]=4 925 B9R1.6 CC(=O)c1ccccc1 TS55713 [0,1,0,1,0,0|1,0,1]=4 926 B9R1.6 CC(=O)c1ccccn1 TS04861 [0,1,0,1,0,0|1,0,1]=4 927 B9R1.6 CC(=O)c1cccnc1 TS65831 [0,1,0,1,0,0|1,0,1]=4 928 B9R1.6 CC(=O)c1cccnn1 TS87133 [0,1,0,1,0,0|2,0,0]=4 929 B9R1.6 CC(=O)c1ccncc1 TS02952 [0,1,0,1,0,0|1,0,1]=4 930 B9R1.6 CC(=O)c1ccncn1 TS87400 [0,1,0,1,0,0|2,0,0]=4 931 B9R1.6 CC(=O)c1cnccn1 TS55718 [0,1,0,1,0,0|2,0,0]=4 932 B9R1.6 CC(=O)c1ncccn1 TS91588 [0,1,0,1,0,0|2,0,0]=4 933 B9R1.6 c1c(cncn1)C(=O)O TS11330 [0,1,0,1,0,0|1,0,1]=4 934 B9R1.6 c1c(cncn1)C(=O)O TS88781 [0,1,0,1,0,0|1,0,1]=4 935 B9R1.6 c1cc(cnc1)C(=O)Cl TS01937 [0,1,0,1,0,0|1,0,1]=4 936 B9R1.6 c1cc(cnc1)C(=O)Cl TS56401 [0,1,0,1,0,0|1,0,1]=4 937 B9R1.6 c1cc(cnc1)C(=O)N TS32591 [0,1,0,1,0,0|1,0,1]=4 938 B9R1.6 c1cc(cnc1)C(=O)N TS62787 [0,1,0,1,0,0|1,0,1]=4 939 B9R1.6 c1cc(cnc1)C(=O)N TS65239 [0,1,0,1,0,0|1,0,1]=4 940 B9R1.6 c1cc(cnc1)C(=O)O TS36046 [0,1,0,1,0,0|0,0,1]=3 941 B9R1.6 c1cc(cnc1)C(=O)[O-] TS07068 [0,1,0,1,0,0|0,0,2]=4 942 B9R1.6 c1cc(cnc1)C(=O)[O-] TS73812 [0,1,0,1,0,0|0,0,2]=4 943 B9R1.6 c1cc(cnc1)C(=O)[O-] TS81627 [0,1,0,1,0,0|0,0,2]=4 944 B9R1.6 c1cc(cnc1)C(=S)O TS37303 [0,1,0,1,0,0|0,1,1]=4 945 B9R1.6 c1cc(nnc1)C(=O)O TS59367 [0,1,0,1,0,0|1,0,0]=3 946 B9R1.6 c1ccc(cc1)C(=O)Br TS15413 [0,1,0,1,0,0|1,0,1]=4 947 B9R1.6 c1ccc(cc1)C(=O)Cl TS37445 [0,1,0,1,0,0|1,0,1]=4 948 B9R1.6 c1ccc(cc1)C(=O)F TS32590 [0,1,0,1,0,0|1,0,1]=4 949 B9R1.6 c1ccc(cc1)C(=O)N TS04862 [0,1,0,1,0,0|1,0,1]=4 950 B9R1.6 c1ccc(cc1)C(=O)O TS20747 [0,1,0,1,0,0|0,0,1]=3 951 B9R1.6 c1ccc(cc1)C(=O)O TS21872 [0,1,0,1,0,0|0,0,1]=3 952 B9R1.6 c1ccc(cc1)C(=O)O TS32552 [0,1,0,1,0,0|0,0,1]=3 953 B9R1.6 c1ccc(cc1)C(=O)O TS46282 [0,1,0,1,0,0|0,0,1]=3 954 B9R1.6 c1ccc(cc1)C(=O)O TS93416 [0,1,0,1,0,0|0,0,1]=3 955 B9R1.6 c1ccc(cc1)C(=O)[O-] TS05306 [0,1,0,1,0,0|0,0,2]=4 956 B9R1.6 c1ccc(cc1)C(=O)[O-] TS06916 [0,1,0,1,0,0|0,0,2]=4 957 B9R1.6 c1ccc(cc1)C(=O)[O-] TS30348 [0,1,0,1,0,0|0,0,2]=4 958 B9R1.6 c1ccc(cc1)C(=O)[O-] TS42179 [0,1,0,1,0,0|0,0,2]=4 959 B9R1.6 c1ccc(cc1)C(=O)[O-] TS52761 [0,1,0,1,0,0|0,0,2]=4 960 B9R1.6 c1ccc(cc1)C(=S)O TS06290 [0,1,0,1,0,0|0,1,1]=4 961 B9R1.6 c1ccc(cc1)P(=O)O TS59341 [0,1,0,1,0,0|1,0,1]=4 962 B9R1.6 c1ccnc(c1)C(=O)Cl TS46362 [0,1,0,1,0,0|1,0,1]=4 963 B9R1.6 c1ccnc(c1)C(=O)N TS32493 [0,1,0,1,0,0|1,0,1]=4 964 B9R1.6 c1ccnc(c1)C(=O)O TS02470 [0,1,0,1,0,0|0,0,1]=3 965 B9R1.6 c1ccnc(c1)C(=O)[O-] TS07067 [0,1,0,1,0,0|0,0,2]=4 966 B9R1.6 c1ccnc(c1)C(=O)[O-] TS58877 [0,1,0,1,0,0|0,0,2]=4 967 B9R1.6 c1ccnc(c1)C(=O)[O-] TS76363 [0,1,0,1,0,0|0,0,2]=4 968 B9R1.6 c1ccnc(c1)C(=O)[O-] TS81628 [0,1,0,1,0,0|0,0,2]=4 969 B9R1.6 c1ccnc(c1)C(=O)[O-] TS93320 [0,1,0,1,0,0|0,0,2]=4 970 B9R1.6 c1cnc(cn1)C(=O)Cl TS37679 [0,1,0,1,0,0|2,0,0]=4 971 B9R1.6 c1cnc(cn1)C(=O)O TS59361 [0,1,0,1,0,0|1,0,0]=3 972 B9R1.6 c1cnc(nc1)C(=O)O TS87638 [0,1,0,1,0,0|1,0,0]=3 973 B9R1.6 c1cnccc1C(=O)Cl TS46358 [0,1,0,1,0,0|1,0,1]=4 974 B9R1.6 c1cnccc1C(=O)N TS74511 [0,1,0,1,0,0|1,0,1]=4 975 B9R1.6 c1cnccc1C(=O)O TS01508 [0,1,0,1,0,0|0,0,1]=3 976 B9R1.6 c1cnccc1C(=O)[O-] TS07066 [0,1,0,1,0,0|0,0,2]=4 977 B9R1.6 c1cncnc1C(=O)O TS90236 [0,1,0,1,0,0|1,0,0]=3 978 B9R1.6 c1cnnc(n1)C(=O)O TS36044 [0,1,0,1,0,0|2,0,0]=4 979 B9R1.6 c1cnncc1C(=O)O TS59368 [0,1,0,1,0,0|1,0,1]=4 980 B9R1.23 Cc1cc(oc1C)C=O TS32597 [0,1,0,1,0,0|2,0,0]=4 981 B9R1.23 c1c(oc(c1Br)Br)C=O TS16347 [0,1,0,1,0,0|2,0,0]=4 982 B9R1.35 B(c1ccc(o1)C)(O)O TS01154 [0,1,0,1,0,0|1,0,1]=4 983 B9R1.35 B(c1ccc(s1)C)(O)O TS01146 [0,1,0,1,0,0|1,0,1]=4 984 B9R1.35 C1[C@@H](C=C[C@@H]1N)C(=O)O TS11765 [0,1,0,1,0,0|0,0,2]=4 985 B9R1.35 C1[C@@H](C=C[C@@H]1N)C(=O)O TS36219 [0,1,0,1,0,0|0,0,2]=4 986 B9R1.35 C1[C@H](C=C[C@@H]1N)C(=O)O TS36226 [0,1,0,1,0,0|0,0,2]=4 987 B9R1.35 C1[C@H](C=C[C@H]1N)C(=O)O TS08776 [0,1,0,1,0,0|0,0,2]=4 988 B9R1.35 C1[C@H](C=C[C@H]1N)C(=O)O TS11766 [0,1,0,1,0,0|0,0,2]=4 989 B9R1.35 CC(=O)c1cc(c[nH]1)I TS25669 [0,1,0,1,0,0|2,0,0]=4 990 B9R1.35 CC(=O)c1cc(cs1)Br TS38755 [0,1,0,1,0,0|2,0,0]=4 991 B9R1.35 CC(=O)c1cc(cs1)Cl TS42250 [0,1,0,1,0,0|2,0,0]=4 992 B9R1.35 CC(=O)c1ccc(o1)Br TS16113 [0,1,0,1,0,0|1,0,0]=3 993 B9R1.35 CC(=O)c1ccc(s1)Br TS38753 [0,1,0,1,0,0|1,1,0]=4 994 B9R1.35 CC(=O)c1ccc(s1)Cl TS42247 [0,1,0,1,0,0|1,1,0]=4 995 B9R1.35 CC(=O)c1ccc(s1)I TS63069 [0,1,0,1,0,0|1,1,0]=4 996 B9R1.35 CC(=O)c1ccn(c1)C TS04957 [0,1,0,1,0,0|2,0,0]=4 997 B9R1.35 Cc1[nH]cc(n1)C(=O)C TS05016 [0,1,0,1,0,0|2,0,0]=4 998 B9R1.35 Cc1cc([nH]c1)C(=O)O TS05086 [0,1,0,1,0,0|1,0,0]=3 999 B9R1.35 Cc1cc([nH]n1)C(=O)O TS05140 [0,1,0,1,0,0|2,0,0]=4 1000 B9R1.35 Cc1cc(cs1)C(=O)O TS86569 [0,1,0,1,0,0|1,0,0]=3 1001 B9R1.35 Cc1cc(n[nH]1)C(=O)O TS39782 [0,1,0,1,0,0|2,0,0]=4 1002 B9R1.35 Cc1cc(no1)C(=O)O TS08888 [0,1,0,1,0,0|2,0,0]=4 1003 B9R1.35 Cc1cc(on1)C(=O)O TS70668 [0,1,0,1,0,0|2,0,0]=4 1004 B9R1.35 Cc1cc(sc1)C(=O)C TS37391 [0,1,0,1,0,0|2,0,0]=4 1005 B9R1.35 Cc1cc(sc1)C(=O)Cl TS11337 [0,1,0,1,0,0|2,0,0]=4 1006 B9R1.35 Cc1cc(sc1)C(=O)O TS37578 [0,1,0,1,0,0|1,0,0]=3 1007 B9R1.35 Cc1ccc([nH]1)C(=O)O TS05087 [0,1,0,1,0,0|0,0,0]=2 1008 B9R1.35 Cc1ccc(o1)C(=O)C TS32605 [0,1,0,1,0,0|1,0,0]=3 1009 B9R1.35 Cc1ccc(o1)C(=O)Cl TS40261 [0,1,0,1,0,0|1,0,0]=3 1010 B9R1.35 Cc1ccc(o1)C(=O)O TS39783 [0,1,0,1,0,0|0,0,0]=2 1011 B9R1.35 Cc1ccc(s1)C(=O)C TS08249 [0,1,0,1,0,0|1,0,0]=3 1012 B9R1.35 Cc1ccc(s1)C(=O)O TS55485 [0,1,0,1,0,0|0,0,0]=2 1013 B9R1.35 Cc1ccn(n1)C(=O)N TS70674 [0,1,0,1,0,0|2,0,0]=4 1014 B9R1.35 Cc1cnc(s1)C(=O)O TS55483 [0,1,0,1,0,0|1,0,0]=3 1015 B9R1.35 Cc1csc(n1)C(=O)O TS71242 [0,1,0,1,0,0|1,0,0]=3 1016 B9R1.35 Cc1nc(co1)C(=O)O TS05235 [0,1,0,1,0,0|1,0,0]=3 1017 B9R1.35 Cc1nc(cs1)C(=O)N TS02166 [0,1,0,1,0,0|2,0,0]=4 1018 B9R1.35 Cc1nc(cs1)C(=O)O TS46423 [0,1,0,1,0,0|1,0,0]=3 1019 B9R1.35 Cc1ncc(s1)C(=O)O TS55463 [0,1,0,1,0,0|1,0,0]=3 1020 B9R1.35 Cc1ncc(s1)C(=O)O TS60684 [0,1,0,1,0,0|1,0,0]=3 1021 B9R1.35 Cc1nnc(o1)C(=O)O TS29444 [0,1,0,1,0,0|2,0,0]=4 1022 B9R1.35 Cn1cc(cn1)C(=O)O TS00049 [0,1,0,1,0,0|2,0,0]=4 1023 B9R1.35 Cn1cc(nc1)C(=O)O TS00491 [0,1,0,1,0,0|2,0,0]=4 1024 B9R1.35 Cn1ccc(n1)C(=O)Cl TS40272 [0,1,0,1,0,0|2,0,0]=4 1025 B9R1.35 Cn1ccc(n1)C(=O)O TS17342 [0,1,0,1,0,0|1,0,0]=3 1026 B9R1.35 Cn1ccc(n1)C(=O)O TS90252 [0,1,0,1,0,0|1,0,0]=3 1027 B9R1.35 c1c([nH]c(=O)[nH]1)C(=O)O TS05309 [0,1,0,1,0,0|2,0,0]=4 1028 B9R1.35 c1c(c[nH]c1C(=O)O)Br TS70941 [0,1,0,1,0,0|1,0,0]=3 1029 B9R1.35 c1c(csc1Br)C(=O)O TS88084 [0,1,0,1,0,0|1,0,1]=4 1030 B9R1.35 c1c(csc1C(=O)Cl)Br TS24055 [0,1,0,1,0,0|2,0,0]=4 1031 B9R1.35 c1c(csc1C(=O)O)Br TS56357 [0,1,0,1,0,0|1,0,0]=3 1032 B9R1.35 c1c(csc1C(=O)O)Cl TS42530 [0,1,0,1,0,0|1,0,0]=3 1033 B9R1.35 c1c(csc1C(=O)O)F TS09710 [0,1,0,1,0,0|1,0,0]=3 1034 B9R1.35 c1c(csc1C(=O)O)N TS14480 [0,1,0,1,0,0|1,0,0]=3 1035 B9R1.35 c1c(csc1Cl)C(=O)O TS71528 [0,1,0,1,0,0|1,0,1]=4 1036 B9R1.35 c1c(csc1F)C(=O)O TS87661 [0,1,0,1,0,0|1,0,1]=4 1037 B9R1.35 c1c(n[nH]c1N)C(=O)O TS05251 [0,1,0,1,0,0|2,0,0]=4 1038 B9R1.35 c1c(nc([nH]1)C(=O)O)N TS05239 [0,1,0,1,0,0|2,0,0]=4 1039 B9R1.35 c1c(nc(o1)Br)C(=O)O TS86742 [0,1,0,1,0,0|2,0,0]=4 1040 B9R1.35 c1c(nc(o1)Cl)C(=O)O TS07386 [0,1,0,1,0,0|2,0,0]=4 1041 B9R1.35 c1c(nc(s1)Br)C(=O)O TS55110 [0,1,0,1,0,0|2,0,0]=4 1042 B9R1.35 c1c(nc(s1)C(=O)O)Br TS91199 [0,1,0,1,0,0|2,0,0]=4 1043 B9R1.35 c1c(nc(s1)N)C(=O)O TS08270 [0,1,0,1,0,0|2,0,0]=4 1044 B9R1.35 c1c(nc(s1)N)C(=O)O TS55048 [0,1,0,1,0,0|2,0,0]=4 1045 B9R1.35 c1c(sc(n1)Br)C(=O)O TS55178 [0,1,0,1,0,0|2,0,0]=4 1046 B9R1.35 c1c(sc(n1)C(=O)O)Br TS90897 [0,1,0,1,0,0|2,0,0]=4 1047 B9R1.35 c1c(sc(n1)C(=O)O)Cl TS89631 [0,1,0,1,0,0|2,0,0]=4 1048 B9R1.35 c1c(sc(n1)C(=O)O)N TS91372 [0,1,0,1,0,0|2,0,0]=4 1049 B9R1.35 c1c(sc(n1)C(=O)O)N TS92537 [0,1,0,1,0,0|2,0,0]=4 1050 B9R1.35 c1c(sc(n1)N)C(=O)O TS55050 [0,1,0,1,0,0|2,0,0]=4 1051 B9R1.35 c1cc([nH]c1C(=O)N)Br TS91618 [0,1,0,1,0,0|2,0,0]=4 1052 B9R1.35 c1cc(oc1C(=O)Cl)Br TS20789 [0,1,0,1,0,0|2,0,0]=4 1053 B9R1.35 c1cc(oc1C(=O)O)Br TS71460 [0,1,0,1,0,0|1,0,0]=3 1054 B9R1.35 c1cc(oc1C(=O)O)Cl TS65152 [0,1,0,1,0,0|1,0,0]=3 1055 B9R1.35 c1cc(oc1C(=O)O)N TS05237 [0,1,0,1,0,0|1,0,0]=3 1056 B9R1.35 c1cc(sc1C(=O)Cl)Cl TS48026 [0,1,0,1,0,0|2,0,0]=4 1057 B9R1.35 c1cc(sc1C(=O)N)Cl TS42360 [0,1,0,1,0,0|2,0,0]=4 1058 B9R1.35 c1cc(sc1C(=O)O)Br TS57243 [0,1,0,1,0,0|1,0,0]=3 1059 B9R1.35 c1cc(sc1C(=O)O)Br TS71471 [0,1,0,1,0,0|1,0,0]=3 1060 B9R1.35 c1cc(sc1C(=O)O)Cl TS71525 [0,1,0,1,0,0|1,0,0]=3 1061 B9R1.35 c1cc(sc1C(=O)O)F TS40370 [0,1,0,1,0,0|1,0,0]=3 1062 B9R1.69 C1=CC(=O)C(=CC1=O)Br TS15751 [0,1,0,1,0,0|2,0,0]=4 1063 B9R1.69 C1=CC(=O)C(=CC1=O)Cl TS37678 [0,1,0,1,0,0|2,0,0]=4 1064 B9R1.69 CC1=CC(=O)C=CC1=O TS32490 [0,1,0,1,0,0|1,0,0]=3 1065 B9R1.69 Cc1[nH]cc(c(=O)n1)N TS05092 [0,1,0,1,0,0|2,0,0]=4 1066 B9R1.69 Cc1c(ccc(n1)Br)Br TS47246 [0,1,0,1,0,0|2,0,0]=4 1067 B9R1.69 Cc1c(ccc(n1)Br)F TS51005 [0,1,0,1,0,0|2,0,0]=4 1068 B9R1.69 Cc1c(ccc(n1)Br)F TS85438 [0,1,0,1,0,0|2,0,0]=4 1069 B9R1.69 Cc1c(ccc(n1)Br)N TS71351 [0,1,0,1,0,0|2,0,0]=4 1070 B9R1.69 Cc1c(ccc(n1)Cl)Br TS09467 [0,1,0,1,0,0|2,0,0]=4 1071 B9R1.69 Cc1c(ccc(n1)Cl)F TS55571 [0,1,0,1,0,0|2,0,0]=4 1072 B9R1.69 Cc1c(ccc(n1)Cl)I TS28512 [0,1,0,1,0,0|2,0,0]=4 1073 B9R1.69 Cc1c(ccc(n1)Cl)N TS65867 [0,1,0,1,0,0|2,0,0]=4 1074 B9R1.69 Cc1c(ccc(n1)F)Br TS09469 [0,1,0,1,0,0|2,0,0]=4 1075 B9R1.69 Cc1c(ccc(n1)F)I TS85259 [0,1,0,1,0,0|2,0,0]=4 1076 B9R1.69 Cc1c(ccc(n1)F)N TS36112 [0,1,0,1,0,0|2,0,0]=4 1077 B9R1.69 Cc1c(ccc(n1)N)Br TS47426 [0,1,0,1,0,0|2,0,0]=4 1078 B9R1.69 Cc1c(ccc(n1)N)Cl TS06806 [0,1,0,1,0,0|2,0,0]=4 1079 B9R1.69 Cc1c(ccc(n1)N)F TS09105 [0,1,0,1,0,0|2,0,0]=4 1080 B9R1.69 Cc1c(ccc(n1)N)I TS47434 [0,1,0,1,0,0|2,0,0]=4 1081 B9R1.69 Cc1c(ccc(n1)N)N TS32572 [0,1,0,1,0,0|2,0,0]=4 1082 B9R1.69 Cc1c(ccc(n1)O)Br TS09470 [0,1,0,1,0,0|1,0,0]=3 1083 B9R1.69 Cc1c(ccc(n1)O)N TS32613 [0,1,0,1,0,0|1,0,0]=3 1084 B9R1.69 Cc1cc(c(nc1)N)O TS05015 [0,1,0,1,0,0|2,0,0]=4 1085 B9R1.69 Cc1cc(ccc1Br)Br TS27975 [0,1,0,1,0,0|2,0,0]=4 1086 B9R1.69 Cc1cc(ccc1Br)Cl TS65377 [0,1,0,1,0,0|2,0,0]=4 1087 B9R1.69 Cc1cc(ccc1Br)F TS85460 [0,1,0,1,0,0|2,0,0]=4 1088 B9R1.69 Cc1cc(ccc1Br)I TS08348 [0,1,0,1,0,0|2,0,0]=4 1089 B9R1.69 Cc1cc(ccc1Br)N TS09584 [0,1,0,1,0,0|2,0,0]=4 1090 B9R1.69 Cc1cc(ccc1Br)O TS09587 [0,1,0,1,0,0|1,0,0]=3 1091 B9R1.69 Cc1cc(ccc1Cl)Br TS39530 [0,1,0,1,0,0|2,0,0]=4 1092 B9R1.69 Cc1cc(ccc1Cl)Cl TS11354 [0,1,0,1,0,0|2,0,0]=4 1093 B9R1.69 Cc1cc(ccc1Cl)F TS40274 [0,1,0,1,0,0|2,0,0]=4 1094 B9R1.69 Cc1cc(ccc1Cl)I TS65398 [0,1,0,1,0,0|2,0,0]=4 1095 B9R1.69 Cc1cc(ccc1Cl)N TS09644 [0,1,0,1,0,0|2,0,0]=4 1096 B9R1.69 Cc1cc(ccc1Cl)O TS09645 [0,1,0,1,0,0|1,0,0]=3 1097 B9R1.69 Cc1cc(ccc1F)Br TS16784 [0,1,0,1,0,0|2,0,0]=4 1098 B9R1.69 Cc1cc(ccc1F)Cl TS65151 [0,1,0,1,0,0|2,0,0]=4 1099 B9R1.69 Cc1cc(ccc1F)F TS22993 [0,1,0,1,0,0|2,0,0]=4 1100 B9R1.69 Cc1cc(ccc1F)I TS65051 [0,1,0,1,0,0|2,0,0]=4 1101 B9R1.69 Cc1cc(ccc1F)N TS36056 [0,1,0,1,0,0|2,0,0]=4 1102 B9R1.69 Cc1cc(ccc1F)O TS71121 [0,1,0,1,0,0|1,0,0]=3 1103 B9R1.69 Cc1cc(ccc1F)S TS06691 [0,1,0,1,0,0|1,1,0]=4 1104 B9R1.69 Cc1cc(ccc1I)Br TS59717 [0,1,0,1,0,0|2,0,0]=4 1105 B9R1.69 Cc1cc(ccc1I)Cl TS71500 [0,1,0,1,0,0|2,0,0]=4 1106 B9R1.69 Cc1cc(ccc1I)F TS71539 [0,1,0,1,0,0|2,0,0]=4 1107 B9R1.69 Cc1cc(ccc1I)I TS78661 [0,1,0,1,0,0|2,0,0]=4 1108 B9R1.69 Cc1cc(ccc1N)Br TS23566 [0,1,0,1,0,0|2,0,0]=4 1109 B9R1.69 Cc1cc(ccc1N)Br TS93925 [0,1,0,1,0,0|2,0,0]=4 1110 B9R1.69 Cc1cc(ccc1N)Cl TS46376 [0,1,0,1,0,0|2,0,0]=4 1111 B9R1.69 Cc1cc(ccc1N)Cl TS71019 [0,1,0,1,0,0|2,0,0]=4 1112 B9R1.69 Cc1cc(ccc1N)I TS71186 [0,1,0,1,0,0|2,0,0]=4 1113 B9R1.69 Cc1cc(ccc1N)N TS00178 [0,1,0,1,0,0|2,0,0]=4 1114 B9R1.69 Cc1cc(ccc1N)N TS17999 [0,1,0,1,0,0|2,0,0]=4 1115 B9R1.69 Cc1cc(ccc1N)N TS23083 [0,1,0,1,0,0|2,0,0]=4 1116 B9R1.69 Cc1cc(ccc1N)O TS02998 [0,1,0,1,0,0|1,0,0]=3 1117 B9R1.69 Cc1cc(ccc1O)Br TS01121 [0,1,0,1,0,0|2,0,0]=4 1118 B9R1.69 Cc1cc(ccc1O)Cl TS32635 [0,1,0,1,0,0|2,0,0]=4 1119 B9R1.69 Cc1cc(ccc1O)F TS09704 [0,1,0,1,0,0|2,0,0]=4 1120 B9R1.69 Cc1cc(ccc1O)I TS53550 [0,1,0,1,0,0|2,0,0]=4 1121 B9R1.69 Cc1cc(ccc1O)N TS08867 [0,1,0,1,0,0|2,0,0]=4 1122 B9R1.69 Cc1cc(ccc1O)O TS32600 [0,1,0,1,0,0|1,0,0]=3 1123 B9R1.69 Cc1cc(ccc1O)S TS70667 [0,1,0,1,0,0|1,1,0]=4 1124 B9R1.69 Cc1cc(cnc1Br)O TS15904 [0,1,0,1,0,0|2,0,0]=4 1125 B9R1.69 Cc1cc(cnc1Cl)O TS90895 [0,1,0,1,0,0|2,0,0]=4 1126 B9R1.69 Cc1cc(ncc1Br)O TS50643 [0,1,0,1,0,0|2,0,0]=4 1127 B9R1.69 Cc1ccc(c(c1)Br)Br TS65445 [0,1,0,1,0,0|2,0,0]=4 1128 B9R1.69 Cc1ccc(c(c1)Br)C TS47274 [0,1,0,1,0,0|2,0,0]=4 1129 B9R1.69 Cc1ccc(c(c1)Br)Cl TS20046 [0,1,0,1,0,0|2,0,0]=4 1130 B9R1.69 Cc1ccc(c(c1)Br)F TS50843 [0,1,0,1,0,0|2,0,0]=4 1131 B9R1.69 Cc1ccc(c(c1)Br)I TS58697 [0,1,0,1,0,0|2,0,0]=4 1132 B9R1.69 Cc1ccc(c(c1)Br)N TS08330 [0,1,0,1,0,0|2,0,0]=4 1133 B9R1.69 Cc1ccc(c(c1)Br)O TS16847 [0,1,0,1,0,0|2,0,0]=4 1134 B9R1.69 Cc1ccc(c(c1)Br)S TS19523 [0,1,0,1,0,0|2,0,0]=4 1135 B9R1.69 Cc1ccc(c(c1)C)Br TS46909 [0,1,0,1,0,0|2,0,0]=4 1136 B9R1.69 Cc1ccc(c(c1)C)C TS04828 [0,1,0,1,0,0|2,0,0]=4 1137 B9R1.69 Cc1ccc(c(c1)C)Cl TS37451 [0,1,0,1,0,0|2,0,0]=4 1138 B9R1.69 Cc1ccc(c(c1)C)F TS05028 [0,1,0,1,0,0|2,0,0]=4 1139 B9R1.69 Cc1ccc(c(c1)C)I TS25159 [0,1,0,1,0,0|2,0,0]=4 1140 B9R1.69 Cc1ccc(c(c1)C)N TS07913 [0,1,0,1,0,0|2,0,0]=4 1141 B9R1.69 Cc1ccc(c(c1)C)N TS10928 [0,1,0,1,0,0|2,0,0]=4 1142 B9R1.69 Cc1ccc(c(c1)C)O TS04909 [0,1,0,1,0,0|2,0,0]=4 1143 B9R1.69 Cc1ccc(c(c1)C)S TS06302 [0,1,0,1,0,0|2,0,0]=4 1144 B9R1.69 Cc1ccc(c(c1)C)S TS93257 [0,1,0,1,0,0|2,0,0]=4 1145 B9R1.69 Cc1ccc(c(c1)Cl)Br TS20045 [0,1,0,1,0,0|2,0,0]=4 1146 B9R1.69 Cc1ccc(c(c1)Cl)C TS37459 [0,1,0,1,0,0|2,0,0]=4 1147 B9R1.69 Cc1ccc(c(c1)Cl)Cl TS11352 [0,1,0,1,0,0|2,0,0]=4 1148 B9R1.69 Cc1ccc(c(c1)Cl)F TS60347 [0,1,0,1,0,0|2,0,0]=4 1149 B9R1.69 Cc1ccc(c(c1)Cl)I TS60349 [0,1,0,1,0,0|2,0,0]=4 1150 B9R1.69 Cc1ccc(c(c1)Cl)N TS55232 [0,1,0,1,0,0|2,0,0]=4 1151 B9R1.69 Cc1ccc(c(c1)Cl)O TS55235 [0,1,0,1,0,0|2,0,0]=4 1152 B9R1.69 Cc1ccc(c(c1)F)Br TS16767 [0,1,0,1,0,0|2,0,0]=4 1153 B9R1.69 Cc1ccc(c(c1)F)C TS05029 [0,1,0,1,0,0|2,0,0]=4 1154 B9R1.69 Cc1ccc(c(c1)F)Cl TS07782 [0,1,0,1,0,0|2,0,0]=4 1155 B9R1.69 Cc1ccc(c(c1)F)F TS60321 [0,1,0,1,0,0|2,0,0]=4 1156 B9R1.69 Cc1ccc(c(c1)F)I TS16740 [0,1,0,1,0,0|2,0,0]=4 1157 B9R1.69 Cc1ccc(c(c1)F)N TS55340 [0,1,0,1,0,0|2,0,0]=4 1158 B9R1.69 Cc1ccc(c(c1)I)C TS53267 [0,1,0,1,0,0|2,0,0]=4 1159 B9R1.69 Cc1ccc(c(c1)I)F TS09121 [0,1,0,1,0,0|2,0,0]=4 1160 B9R1.69 Cc1ccc(c(c1)I)I TS78660 [0,1,0,1,0,0|2,0,0]=4 1161 B9R1.69 Cc1ccc(c(c1)I)N TS53415 [0,1,0,1,0,0|2,0,0]=4 1162 B9R1.69 Cc1ccc(c(c1)N)Br TS08357 [0,1,0,1,0,0|2,0,0]=4 1163 B9R1.69 Cc1ccc(c(c1)N)C TS32478 [0,1,0,1,0,0|2,0,0]=4 1164 B9R1.69 Cc1ccc(c(c1)N)Cl TS00912 [0,1,0,1,0,0|2,0,0]=4 1165 B9R1.69 Cc1ccc(c(c1)N)F TS65073 [0,1,0,1,0,0|2,0,0]=4 1166 B9R1.69 Cc1ccc(c(c1)N)I TS60299 [0,1,0,1,0,0|2,0,0]=4 1167 B9R1.69 Cc1ccc(c(c1)N)N TS02532 [0,1,0,1,0,0|2,0,0]=4 1168 B9R1.69 Cc1ccc(c(c1)N)O TS04958 [0,1,0,1,0,0|2,0,0]=4 1169 B9R1.69 Cc1ccc(c(c1)N)O TS11194 [0,1,0,1,0,0|2,0,0]=4 1170 B9R1.69 Cc1ccc(c(c1)O)C TS47276 [0,1,0,1,0,0|1,0,0]=3 1171 B9R1.69 Cc1ccc(c(c1)O)Cl TS37680 [0,1,0,1,0,0|1,0,0]=3 1172 B9R1.69 Cc1ccc(c(c1)O)F TS65415 [0,1,0,1,0,0|1,0,0]=3 1173 B9R1.69 Cc1ccc(c(c1)O)N TS32560 [0,1,0,1,0,0|1,0,0]=3 1174 B9R1.69 Cc1ccc(c(c1)O)O TS32594 [0,1,0,1,0,0|1,0,0]=3 1175 B9R1.69 Cc1ccc(c(c1)S)C TS59929 [0,1,0,1,0,0|1,1,0]=4 1176 B9R1.69 Cc1ccc(c(c1)S)S TS26110 [0,1,0,1,0,0|1,1,0]=4 1177 B9R1.69 Cc1ccc(c(c1)S)S TS41709 [0,1,0,1,0,0|1,1,0]=4 1178 B9R1.69 Cc1ccc(c(c1)S)S TS49681 [0,1,0,1,0,0|1,1,0]=4 1179 B9R1.69 Cc1ccc(c(c1)[Zn+])C TS55968 [0,1,0,1,0,0|2,0,0]=4 1180 B9R1.69 Cc1ccc(c(n1)Br)Br TS47137 [0,1,0,1,0,0|2,0,0]=4 1181 B9R1.69 Cc1ccc(c(n1)Br)F TS08296 [0,1,0,1,0,0|2,0,0]=4 1182 B9R1.69 Cc1ccc(c(n1)Br)N TS02622 [0,1,0,1,0,0|2,0,0]=4 1183 B9R1.69 Cc1ccc(c(n1)Br)O TS15902 [0,1,0,1,0,0|2,0,0]=4 1184 B9R1.69 Cc1ccc(c(n1)C)Br TS60331 [0,1,0,1,0,0|2,0,0]=4 1185 B9R1.69 Cc1ccc(c(n1)C)N TS39700 [0,1,0,1,0,0|2,0,0]=4 1186 B9R1.69 Cc1ccc(c(n1)C)O TS47319 [0,1,0,1,0,0|2,0,0]=4 1187 B9R1.69 Cc1ccc(c(n1)Cl)Br TS16856 [0,1,0,1,0,0|2,0,0]=4 1188 B9R1.69 Cc1ccc(c(n1)Cl)Cl TS11475 [0,1,0,1,0,0|2,0,0]=4 1189 B9R1.69 Cc1ccc(c(n1)Cl)F TS07142 [0,1,0,1,0,0|2,0,0]=4 1190 B9R1.69 Cc1ccc(c(n1)Cl)N TS02626 [0,1,0,1,0,0|2,0,0]=4 1191 B9R1.69 Cc1ccc(c(n1)Cl)O TS40117 [0,1,0,1,0,0|2,0,0]=4 1192 B9R1.69 Cc1ccc(c(n1)F)Br TS16863 [0,1,0,1,0,0|2,0,0]=4 1193 B9R1.69 Cc1ccc(c(n1)F)I TS65046 [0,1,0,1,0,0|2,0,0]=4 1194 B9R1.69 Cc1ccc(c(n1)F)N TS36113 [0,1,0,1,0,0|2,0,0]=4 1195 B9R1.69 Cc1ccc(c(n1)F)O TS02159 [0,1,0,1,0,0|2,0,0]=4 1196 B9R1.69 Cc1ccc(c(n1)I)O TS60300 [0,1,0,1,0,0|2,0,0]=4 1197 B9R1.69 Cc1ccc(c(n1)N)Br TS60256 [0,1,0,1,0,0|2,0,0]=4 1198 B9R1.69 Cc1ccc(c(n1)N)I TS39254 [0,1,0,1,0,0|2,0,0]=4 1199 B9R1.69 Cc1ccc(c(n1)N)N TS32571 [0,1,0,1,0,0|2,0,0]=4 1200 B9R1.69 Cc1ccc(c(n1)N)O TS08957 [0,1,0,1,0,0|2,0,0]=4 1201 B9R1.69 Cc1ccc(c(n1)O)Br TS65901 [0,1,0,1,0,0|1,0,0]=3 1202 B9R1.69 Cc1ccc(cc1C)Br TS39736 [0,1,0,1,0,0|2,0,0]=4 1203 B9R1.69 Cc1ccc(cc1C)Cl TS37457 [0,1,0,1,0,0|2,0,0]=4 1204 B9R1.69 Cc1ccc(cc1C)F TS65457 [0,1,0,1,0,0|2,0,0]=4 1205 B9R1.69 Cc1ccc(cc1C)I TS25161 [0,1,0,1,0,0|2,0,0]=4 1206 B9R1.69 Cc1ccc(cc1C)N TS32462 [0,1,0,1,0,0|2,0,0]=4 1207 B9R1.69 Cc1ccc(cc1C)O TS00123 [0,1,0,1,0,0|1,0,0]=3 1208 B9R1.69 Cc1ccc(cc1C)S TS06303 [0,1,0,1,0,0|1,1,0]=4 1209 B9R1.69 Cc1ccc(cc1Cl)O TS65985 [0,1,0,1,0,0|2,0,0]=4 1210 B9R1.69 Cc1ccc(cc1F)O TS02758 [0,1,0,1,0,0|2,0,0]=4 1211 B9R1.69 Cc1ccc(cc1N)O TS65470 [0,1,0,1,0,0|2,0,0]=4 1212 B9R1.69 Cc1ccc(cc1O)Br TS09797 [0,1,0,1,0,0|2,0,0]=4 1213 B9R1.69 Cc1ccc(cc1O)Cl TS37685 [0,1,0,1,0,0|2,0,0]=4 1214 B9R1.69 Cc1ccc(cc1O)F TS65133 [0,1,0,1,0,0|2,0,0]=4 1215 B9R1.69 Cc1ccc(cc1O)O TS65139 [0,1,0,1,0,0|2,0,0]=4 1216 B9R1.69 Cc1ccc(nc1C)C TS04872 [0,1,0,1,0,0|2,0,0]=4 1217 B9R1.69 Cc1ccc(nc1C)C TS26913 [0,1,0,1,0,0|2,0,0]=4 1218 B9R1.69 Cc1ccc(nc1C)N TS04919 [0,1,0,1,0,0|2,0,0]=4 1219 B9R1.69 Cc1ccc(nc1N)C TS02606 [0,1,0,1,0,0|2,0,0]=4 1220 B9R1.69 Cn1c(=O)ccc(n1)O TS36102 [0,1,0,1,0,0|2,0,0]=4 1221 B9R1.69 c1cc(c(cc1Br)O)Br TS47249 [0,1,0,1,0,0|2,0,0]=4 1222 B9R1.69 c1cc(c(cc1Br)O)Cl TS02066 [0,1,0,1,0,0|2,0,0]=4 1223 B9R1.69 c1cc(c(cc1Br)O)F TS71425 [0,1,0,1,0,0|2,0,0]=4 1224 B9R1.69 c1cc(c(cc1Br)O)N TS47429 [0,1,0,1,0,0|2,0,0]=4 1225 B9R1.69 c1cc(c(cc1Br)O)O TS09600 [0,1,0,1,0,0|2,0,0]=4 1226 B9R1.69 c1cc(c(cc1Cl)O)Br TS55121 [0,1,0,1,0,0|2,0,0]=4 1227 B9R1.69 c1cc(c(cc1Cl)O)Cl TS11648 [0,1,0,1,0,0|2,0,0]=4 1228 B9R1.69 c1cc(c(cc1Cl)O)I TS32985 [0,1,0,1,0,0|2,0,0]=4 1229 B9R1.69 c1cc(c(cc1Cl)O)N TS08950 [0,1,0,1,0,0|2,0,0]=4 1230 B9R1.69 c1cc(c(cc1Cl)O)O TS40260 [0,1,0,1,0,0|2,0,0]=4 1231 B9R1.69 c1cc(c(cc1F)O)Br TS65384 [0,1,0,1,0,0|2,0,0]=4 1232 B9R1.69 c1cc(c(cc1F)O)Cl TS60278 [0,1,0,1,0,0|2,0,0]=4 1233 B9R1.69 c1cc(c(cc1F)O)F TS36449 [0,1,0,1,0,0|2,0,0]=4 1234 B9R1.69 c1cc(c(cc1F)O)N TS36211 [0,1,0,1,0,0|2,0,0]=4 1235 B9R1.69 c1cc(c(cc1F)O)O TS39506 [0,1,0,1,0,0|2,0,0]=4 1236 B9R1.69 c1cc(c(cc1I)O)Cl TS08661 [0,1,0,1,0,0|2,0,0]=4 1237 B9R1.69 c1cc(c(cc1N)O)Cl TS40118 [0,1,0,1,0,0|2,0,0]=4 1238 B9R1.69 c1cc(c(cc1N)O)O TS20087 [0,1,0,1,0,0|2,0,0]=4 1239 B9R1.69 c1cc(c(cc1O)Br)Cl TS43334 [0,1,0,1,0,0|2,0,0]=4 1240 B9R1.69 c1cc(c(cc1O)Br)F TS09448 [0,1,0,1,0,0|2,0,0]=4 1241 B9R1.69 c1cc(c(cc1O)Br)O TS32902 [0,1,0,1,0,0|2,0,0]=4 1242 B9R1.69 c1cc(c(cc1O)Cl)Br TS59607 [0,1,0,1,0,0|2,0,0]=4 1243 B9R1.69 c1cc(c(cc1O)Cl)Cl TS11647 [0,1,0,1,0,0|2,0,0]=4 1244 B9R1.69 c1cc(c(cc1O)Cl)F TS60346 [0,1,0,1,0,0|2,0,0]=4 1245 B9R1.69 c1cc(c(cc1O)Cl)O TS40259 [0,1,0,1,0,0|2,0,0]=4 1246 B9R1.69 c1cc(c(cc1O)F)Br TS09579 [0,1,0,1,0,0|2,0,0]=4 1247 B9R1.69 c1cc(c(cc1O)F)Cl TS09636 [0,1,0,1,0,0|2,0,0]=4 1248 B9R1.69 c1cc(c(cc1O)F)F TS60320 [0,1,0,1,0,0|2,0,0]=4 1249 B9R1.69 c1cc(c(cc1O)F)N TS42650 [0,1,0,1,0,0|2,0,0]=4 1250 B9R1.69 c1cc(c(cc1O)F)N TS70881 [0,1,0,1,0,0|2,0,0]=4 1251 B9R1.69 c1cc(c(cc1O)F)O TS85396 [0,1,0,1,0,0|2,0,0]=4 1252 B9R1.69 c1cc(c(cc1O)N)Br TS15905 [0,1,0,1,0,0|2,0,0]=4 1253 B9R1.69 c1cc(c(cc1O)N)Cl TS08862 [0,1,0,1,0,0|2,0,0]=4 1254 B9R1.69 c1cc(c(cc1O)N)F TS65858 [0,1,0,1,0,0|2,0,0]=4 1255 B9R1.69 c1cc(c(cc1O)O)Br TS16112 [0,1,0,1,0,0|2,0,0]=4 1256 B9R1.69 c1cc(c(cc1O)O)F TS71140 [0,1,0,1,0,0|2,0,0]=4 1257 B9R1.69 c1cc(c(cc1O)O)N TS42356 [0,1,0,1,0,0|2,0,0]=4 1258 B9R1.69 c1cc(c(cc1O)O)O TS05134 [0,1,0,1,0,0|2,0,0]=4 1259 B9R1.69 c1cc(nc(c1N)O)Br TS65864 [0,1,0,1,0,0|2,0,0]=4