0 B7R1.1 C1C=CCC1CO LS40472 [0,0,0,0,0,0|2,0,2]=4 1 B7R1.1 CCc1[nH]ccn1 LS20052 [0,0,0,0,0,0|2,0,0]=2 2 B7R1.1 c1c(nc[nH]1)C=O LS20992 [0,0,0,0,0,0|3,0,1]=4 3 B7R1.1 c1c(nc[nH]1)CO LS20464 [0,0,0,0,0,0|3,0,0]=3 4 B7R1.1 c1c(ncs1)C=O LS21128 [0,0,0,0,0,0|3,0,1]=4 5 B7R1.1 c1c(ncs1)CCl LS21096 [0,0,0,0,0,0|3,0,0]=3 6 B7R1.1 c1c(ncs1)CN LS21063 [0,0,0,0,0,0|3,0,0]=3 7 B7R1.1 c1cc([nH]c1)C=O LS00119 [0,0,0,0,0,0|2,0,1]=3 8 B7R1.1 c1cc(sc1)C=O LS40350 [0,0,0,0,0,0|1,1,1]=3 9 B7R1.1 c1cc(sc1)CO LS20642 [0,0,0,0,0,0|1,1,0]=2 10 B7R1.1 c1cn(cn1)CO LS20270 [0,0,0,0,0,0|4,0,0]=4 11 B7R1.1 c1cnc([nH]1)C=O LS20564 [0,0,0,0,0,0|3,0,1]=4 12 B7R1.1 c1csc(n1)C=O LS20580 [0,0,0,0,0,0|2,1,1]=4 13 B7R1.1 c1csc(n1)CN LS21076 [0,0,0,0,0,0|2,1,0]=3 14 B7R1.1 c1cscc1C=O LS20646 [0,0,0,0,0,0|3,0,1]=4 15 B6R1.2 Cc1[nH]ccn1 LS20670 [1,0,0,0,0,0|2,0,0]=3 16 B6R1.2 Cc1c[nH]nc1 LS20097 [1,0,0,0,0,0|3,0,0]=4 17 B6R1.2 Cc1cc[nH]n1 LS20095 [1,0,0,0,0,0|2,0,0]=3 18 B6R1.2 Cc1cccs1 LS20640 [1,0,0,0,0,0|0,1,0]=2 19 B6R1.2 Cc1cnoc1 LS20829 [1,0,0,0,0,0|3,0,0]=4 20 B6R1.2 Cn1cccn1 LS20706 [1,0,0,0,0,0|2,0,0]=3 21 B6R1.2 Cn1ccnc1 LS20202 [1,0,0,0,0,0|3,0,0]=4 22 B6R1.2 c1c(nc[nH]1)Br LS20192 [1,0,0,0,0,0|3,0,0]=4 23 B6R1.2 c1c(ncs1)Cl LS21055 [1,0,0,0,0,0|3,0,0]=4 24 B6R1.2 c1c[nH]nc1N LS20237 [1,0,0,0,0,0|3,0,0]=4 25 B6R1.2 c1cc(sc1)Br LS20644 [1,0,0,0,0,0|1,1,0]=3 26 B6R1.2 c1cc(sc1)Cl LS21132 [1,0,0,0,0,0|1,1,0]=3 27 B6R1.2 c1cc(sc1)S LS21100 [1,0,0,0,0,0|1,1,0]=3 28 B6R1.2 c1cnsc1N LS20872 [1,0,0,0,0,0|2,1,0]=4 29 B6R1.2 c1coc(=O)o1 LS40378 [1,0,0,0,0,0|2,0,0]=3 30 B6R1.2 c1cocc1Br LS20289 [1,0,0,0,0,0|3,0,0]=4 31 B6R1.2 c1conc1N LS20282 [1,0,0,0,0,0|3,0,0]=4 32 B6R1.2 c1cscc1Br LS20645 [1,0,0,0,0,0|3,0,0]=4 33 B8R1.1 C1=CC(=O)O[C@@H]1CO LS30091 [0,1,0,0,0,0|1,0,1]=3 34 B8R1.1 Cc1ccc(s1)C=O LS20392 [0,1,0,0,0,0|1,1,1]=4 35 B8R1.1 c1c(coc1C=O)Br LS20868 [0,1,0,0,0,0|1,0,1]=3 36 B8R1.1 c1c(csc1C=O)Br LS20660 [0,1,0,0,0,0|1,1,1]=4 37 B8R1.1 c1cc(sc1CCl)Cl LS20823 [0,1,0,0,0,0|1,1,0]=3 38 B8R1.7 B(c1ccco1)(O)O LS11074 [0,1,0,0,0,0|2,0,0]=3 39 B8R1.7 B(c1cccs1)(O)O LS00104 [0,1,0,0,0,0|2,1,0]=4 40 B8R1.7 CC(=O)c1c[nH]cn1 LS20519 [0,1,0,0,0,0|2,0,1]=4 41 B8R1.7 CC(=O)c1cccs1 LS20643 [0,1,0,0,0,0|0,1,1]=3 42 B8R1.7 CC(=O)c1ccsc1 LS20391 [0,1,0,0,0,0|2,0,1]=4 43 B8R1.7 CC(C)c1c[nH]cn1 LS21206 [0,1,0,0,0,0|2,0,0]=3 44 B8R1.7 c1cc([nH]c1)C(=O)O LS20064 [0,1,0,0,0,0|2,0,1]=4 45 B8R1.7 c1cc(sc1)C(=O)Cl LS20650 [0,1,0,0,0,0|1,1,1]=4 46 B8R1.7 c1cc(sc1)C(=O)O LS20648 [0,1,0,0,0,0|1,1,1]=4 47 B8R1.7 c1cc(sc1)C(=O)[O-] LS21106 [0,1,0,0,0,0|1,1,1]=4 48 B8R1.7 c1cnoc1C(=O)O LS20280 [0,1,0,0,0,0|2,0,1]=4 49 B8R1.8 CNCc1nccs1 LS21077 [0,1,0,0,0,0|1,1,0]=3 50 B8R1.8 c1c(cn[nH]1)CCCl LS20059 [0,1,0,0,0,0|3,0,0]=4 51 B8R1.8 c1cc(sc1)CC#N LS21115 [0,1,0,0,0,0|0,1,1]=3 52 B8R1.8 c1cc(sc1)CCN LS21113 [0,1,0,0,0,0|0,1,0]=2 53 B8R1.8 c1cc(sc1)CCO LS21112 [0,1,0,0,0,0|0,1,0]=2 54 B8R1.8 c1cn(cn1)CCN LS20098 [0,1,0,0,0,0|3,0,0]=4 55 B8R1.11 Cc1ccsc1C=O LS20658 [0,1,0,0,0,0|1,1,1]=4 56 B8R1.11 Cn1ccnc1CO LS20254 [0,1,0,0,0,0|3,0,0]=4 57 B8R1.2 C#Cc1ccccc1 LS10701 [0,0,0,0,0,1|1,0,2]=4 58 B8R1.2 CNc1cccnc1 LS20470 [0,0,0,0,0,1|2,0,0]=3 59 B8R1.2 c1cc(cnc1)C=O LS20485 [0,0,0,0,0,1|2,0,1]=4 60 B8R1.2 c1ccc(cc1)C=O LS41490 [0,0,0,0,0,1|2,0,1]=4 61 B8R1.2 c1ccc(cc1)CO LS41488 [0,0,0,0,0,1|2,0,0]=3 62 B8R1.2 c1cnc(cn1)CN LS20127 [0,0,0,0,0,1|2,0,0]=3 63 B8R1.2 c1cnc(cn1)CN LS20128 [0,0,0,0,0,1|2,0,0]=3 64 B8R1.2 c1cnccc1C=O LS20943 [0,0,0,0,0,1|2,0,1]=4 65 B8R1.2 c1cnccc1CN LS20857 [0,0,0,0,0,1|2,0,0]=3 66 B8R1.2 c1cnccc1NN LS20045 [0,0,0,0,0,1|3,0,0]=4 67 B5R1.1 c1c[nH]nc1 LS21032 [2,0,0,0,0,0|2,0,0]=4 68 B5R1.1 c1cnoc1 LS21145 [2,0,0,0,0,0|1,0,0]=3 69 B5R1.1 c1cnsc1 LS21251 [2,0,0,0,0,0|1,1,0]=4 70 B7R0.4 CCC\C=C\C(=O)C LS41924 [0,1,1,0,0,0|0,0,2]=4 71 B7R0.4 CCO\C=C\C(=O)O LS40208 [0,1,1,0,0,0|1,0,0]=3 72 B7R1.2 Cc1cc(cs1)Br LS20656 [1,1,0,0,0,0|0,1,0]=3 73 B7R1.2 Cc1cc(no1)N LS21146 [1,1,0,0,0,0|1,0,0]=3 74 B7R1.2 Cc1ccc(s1)Br LS20655 [1,1,0,0,0,0|0,1,0]=3 75 B7R1.2 Cc1ccc(s1)C LS20641 [1,1,0,0,0,0|0,1,0]=3 76 B7R1.2 Cc1ccc(s1)Cl LS20653 [1,1,0,0,0,0|0,1,0]=3 77 B7R1.2 Cc1ccn(n1)C LS20249 [1,1,0,0,0,0|2,0,0]=4 78 B7R1.2 Cc1cnc(s1)N LS20937 [1,1,0,0,0,0|1,1,0]=4 79 B7R1.2 Cn1ccc(n1)N LS20251 [1,1,0,0,0,0|2,0,0]=4 80 B7R1.2 c1cc(sc1Br)Br LS20657 [1,1,0,0,0,0|1,1,0]=4 81 B7R1.4 Cc1c(nc[nH]1)C LS20271 [1,1,0,0,0,0|2,0,0]=4 82 B7R1.4 Cc1ccsc1Br LS20654 [1,1,0,0,0,0|1,1,0]=4 83 B7R1.4 Cc1ccsc1Cl LS20652 [1,1,0,0,0,0|1,1,0]=4 84 B7R1.4 Cn1c(ccn1)N LS20177 [1,1,0,0,0,0|2,0,0]=4 85 B9R1.1 CCc1ccc(cc1)F LS11765 [0,1,0,0,0,1|1,0,0]=3 86 B9R1.1 CCc1ccc(cn1)Br LS21179 [0,1,0,0,0,1|1,0,0]=3 87 B9R1.1 COc1ccc(cc1)O LS10474 [0,1,0,0,0,1|2,0,0]=4 88 B9R1.1 COc1ccc(cc1)S LS11831 [0,1,0,0,0,1|2,0,0]=4 89 B9R1.1 COc1ccc(cn1)Br LS21039 [0,1,0,0,0,1|2,0,0]=4 90 B9R1.1 COc1ccc(cn1)F LS20238 [0,1,0,0,0,1|2,0,0]=4 91 B9R1.1 COc1ccc(cn1)N LS20615 [0,1,0,0,0,1|2,0,0]=4 92 B9R1.1 COc1ccc(nc1)Cl LS20524 [0,1,0,0,0,1|2,0,0]=4 93 B9R1.1 COc1ncc(cn1)N LS21217 [0,1,0,0,0,1|2,0,0]=4 94 B9R1.1 CSc1cnc(cn1)Br LS20173 [0,1,0,0,0,1|2,0,0]=4 95 B9R1.1 Cc1ccc(cc1)CBr LS11264 [0,1,0,0,0,1|2,0,0]=4 96 B9R1.1 Cc1ccc(cc1)CN LS11220 [0,1,0,0,0,1|2,0,0]=4 97 B9R1.1 Cc1ccc(cc1)CO LS11273 [0,1,0,0,0,1|2,0,0]=4 98 B9R1.1 Cc1ccc(nc1)OC LS20323 [0,1,0,0,0,1|2,0,0]=4 99 B9R1.1 c1cc(ccc1CBr)Br LS11427 [0,1,0,0,0,1|2,0,0]=4 100 B9R1.1 c1cc(ccc1CBr)F LS10228 [0,1,0,0,0,1|2,0,0]=4 101 B9R1.1 c1cc(ccc1CBr)I LS11269 [0,1,0,0,0,1|2,0,0]=4 102 B9R1.1 c1cc(ccc1CCl)Cl LS11418 [0,1,0,0,0,1|2,0,0]=4 103 B9R1.1 c1cc(ccc1CO)I LS11275 [0,1,0,0,0,1|2,0,0]=4 104 B9R1.1 c1cc(ccc1CO)N LS10779 [0,1,0,0,0,1|2,0,0]=4 105 B9R1.1 c1cc(ncc1Br)CO LS20572 [0,1,0,0,0,1|2,0,0]=4 106 B9R1.1 c1cc(ncc1CO)N LS40930 [0,1,0,0,0,1|2,0,0]=4 107 B9R1.2 CNc1cccc(c1)Cl LS10187 [0,1,0,0,0,1|2,0,0]=4 108 B9R1.2 COc1cc(ccn1)Br LS21151 [0,1,0,0,0,1|2,0,0]=4 109 B9R1.2 COc1cc(ccn1)Cl LS20320 [0,1,0,0,0,1|2,0,0]=4 110 B9R1.2 COc1cc(ccn1)N LS20329 [0,1,0,0,0,1|2,0,0]=4 111 B9R1.2 COc1cccc(n1)Cl LS20709 [0,1,0,0,0,1|2,0,0]=4 112 B9R1.2 COc1cccc(n1)N LS20232 [0,1,0,0,0,1|2,0,0]=4 113 B9R1.2 Cc1cccc(c1)CBr LS11263 [0,1,0,0,0,1|2,0,0]=4 114 B9R1.2 Cc1cccc(c1)CCl LS11215 [0,1,0,0,0,1|2,0,0]=4 115 B9R1.2 Cc1cccc(c1)CN LS11219 [0,1,0,0,0,1|2,0,0]=4 116 B9R1.2 Cc1cccc(n1)CO LS20207 [0,1,0,0,0,1|2,0,0]=4 117 B9R1.2 c1cc(cc(c1)Br)CN LS11217 [0,1,0,0,0,1|2,0,0]=4 118 B9R1.2 c1cc(cc(c1)F)CO LS11387 [0,1,0,0,0,1|2,0,0]=4 119 B9R1.2 c1cc(cc(c1)I)CBr LS11267 [0,1,0,0,0,1|2,0,0]=4 120 B9R1.2 c1cnc(cc1CO)N LS21015 [0,1,0,0,0,1|2,0,0]=4 121 B9R1.6 CC(=O)c1cccnc1 LS20960 [0,1,0,0,0,1|1,0,1]=4 122 B9R1.6 C[C@@H](c1ccccc1)N LS30171 [0,1,0,0,0,1|1,0,0]=3 123 B9R1.6 C[C@H](c1ccccc1)N LS30099 [0,1,0,0,0,1|1,0,0]=3 124 B9R1.8 CNNc1ccccc1 LS10173 [0,1,0,0,0,1|2,0,0]=4 125 B9R1.8 c1cc(cnc1)CC=O LS21221 [0,1,0,0,0,1|1,0,1]=4 126 B9R1.8 c1ccc(cc1)CCN LS10634 [0,1,0,0,0,1|1,0,0]=3 127 B9R1.8 c1ccc(cc1)CCN LS10635 [0,1,0,0,0,1|1,0,0]=3 128 B9R1.8 c1ccc(cc1)CNO LS11836 [0,1,0,0,0,1|2,0,0]=4 129 B9R1.8 c1ccc(cc1)CNO LS40338 [0,1,0,0,0,1|2,0,0]=4 130 B9R1.8 c1ccc(cc1)CON LS40003 [0,1,0,0,0,1|2,0,0]=4 131 B9R1.8 c1ccnc(c1)CC#N LS20875 [0,1,0,0,0,1|1,0,1]=4 132 B9R1.8 c1cnccc1CCN LS21103 [0,1,0,0,0,1|1,0,0]=3 133 B9R1.15 CCc1c(cncn1)F LS20618 [0,1,0,0,0,1|1,0,0]=3 134 B9R1.15 CNc1ccccc1Br LS11478 [0,1,0,0,0,1|2,0,0]=4 135 B9R1.15 CNc1ccccc1F LS10646 [0,1,0,0,0,1|2,0,0]=4 136 B9R1.15 COc1c(cccn1)I LS20331 [0,1,0,0,0,1|2,0,0]=4 137 B9R1.15 COc1cccnc1Br LS20368 [0,1,0,0,0,1|2,0,0]=4 138 B9R1.15 CSc1ccccc1Br LS11369 [0,1,0,0,0,1|2,0,0]=4 139 B9R1.15 Cc1ccccc1CBr LS11262 [0,1,0,0,0,1|2,0,0]=4 140 B9R1.15 Cc1ccccc1CN LS11218 [0,1,0,0,0,1|2,0,0]=4 141 B9R1.15 Cc1ccccc1CO LS11274 [0,1,0,0,0,1|2,0,0]=4 142 B9R1.15 c1cc(c(nc1)CO)O LS20165 [0,1,0,0,0,1|2,0,0]=4 143 B9R1.15 c1cc(c(nc1)Cl)CO LS20227 [0,1,0,0,0,1|2,0,0]=4 144 B9R1.15 c1cc(c(nc1)N)CO LS41435 [0,1,0,0,0,1|2,0,0]=4 145 B9R1.15 c1ccc(c(c1)CBr)F LS11504 [0,1,0,0,0,1|2,0,0]=4 146 B9R1.15 c1ccc(c(c1)CBr)I LS11268 [0,1,0,0,0,1|2,0,0]=4 147 B9R1.15 c1ccc(c(c1)CN)Br LS11216 [0,1,0,0,0,1|2,0,0]=4 148 B9R1.15 c1ccc(c(c1)CO)F LS11270 [0,1,0,0,0,1|2,0,0]=4 149 B9R1.15 c1ccc(c(c1)CO)I LS11276 [0,1,0,0,0,1|2,0,0]=4 150 B9R1.15 c1ccc(c(c1)CO)N LS10594 [0,1,0,0,0,1|2,0,0]=4 151 B9R1.21 c1cc(oc1C=O)C=O LS20855 [0,2,0,0,0,0|1,0,1]=4 152 B9R1.22 Cc1c(oc(=O)o1)CCl LS40764 [0,2,0,0,0,0|2,0,0]=4 153 B9R1.35 B(c1ccc(o1)C)(O)O LS11076 [0,2,0,0,0,0|2,0,0]=4 154 B9R1.11 COC(=O)c1ccc[nH]1 LS20248 [0,2,0,0,0,0|1,0,1]=4 155 B9R1.13 c1cc(oc1)CC(=O)O LS40055 [0,2,0,0,0,0|0,0,1]=3 156 B9R1.13 c1cc(sc1)CC(=O)Cl LS21114 [0,2,0,0,0,0|0,1,1]=4 157 B9R1.13 c1cc(sc1)CC(=O)O LS20649 [0,2,0,0,0,0|0,1,1]=4 158 B9R1.27 CCN1C(=O)C=CC1=O LS41520 [0,2,0,0,0,0|2,0,0]=4 159 B9R2.2 c1c[nH]nc1C2CC2 LS20814 [0,1,0,1,0,0|2,0,0]=4 160 B5R1.3 CC[C@@H]1CO1 LS30243 [0,0,0,0,2,0|0,0,2]=4 161 B5R1.3 CC[C@H]1CO1 LS30242 [0,0,0,0,2,0|0,0,2]=4