0 B7R1.1 C1C=CCC1CO LS40472 [0,0,0,0,0,0|1,0,2]=3 1 B7R1.1 CCc1[nH]ccn1 LS20052 [0,0,0,0,0,0|3,0,0]=3 2 B7R1.1 c1c(nc[nH]1)C=O LS20992 [0,0,0,0,0,0|2,0,2]=4 3 B7R1.1 c1c(nc[nH]1)CO LS20464 [0,0,0,0,0,0|2,0,0]=2 4 B7R1.1 c1c(ncs1)C=O LS21128 [0,0,0,0,0,0|2,0,2]=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|1,0,2]=3 8 B7R1.1 c1cc(sc1)C=O LS40350 [0,0,0,0,0,0|0,1,2]=3 9 B7R1.1 c1cc(sc1)CO LS20642 [0,0,0,0,0,0|0,1,0]=1 10 B7R1.1 c1cn(cn1)CO LS20270 [0,0,0,0,0,0|3,0,0]=3 11 B7R1.1 c1cnc([nH]1)C=O LS20564 [0,0,0,0,0,0|2,0,2]=4 12 B7R1.1 c1csc(n1)C=O LS20580 [0,0,0,0,0,0|1,1,2]=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|2,0,2]=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|0,2,0]=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|1,0,1]=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|0,0,1]=2 34 B8R1.1 Cc1ccc(s1)C=O LS20392 [0,1,0,0,0,0|0,1,2]=4 35 B8R1.1 c1c(coc1C=O)Br LS20868 [0,1,0,0,0,0|0,0,2]=3 36 B8R1.1 c1c(csc1C=O)Br LS20660 [0,1,0,0,0,0|0,1,2]=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|1,0,0]=2 39 B8R1.7 B(c1cccs1)(O)O LS00104 [0,1,0,0,0,0|1,1,0]=3 40 B8R1.7 B(c1ccoc1)(O)O LS11075 [0,1,0,0,0,0|3,0,0]=4 41 B8R1.7 B(c1ccsc1)(O)O LS11078 [0,1,0,0,0,0|3,0,0]=4 42 B8R1.7 CC(=O)c1cccs1 LS20643 [0,1,0,0,0,0|0,1,2]=4 43 B8R1.7 CC(C)c1c[nH]cn1 LS21206 [0,1,0,0,0,0|3,0,0]=4 44 B8R1.7 c1c(nc[nH]1)C(=O)O LS20993 [0,1,0,0,0,0|2,0,1]=4 45 B8R1.7 c1c(nco1)C(=O)O LS41294 [0,1,0,0,0,0|2,0,1]=4 46 B8R1.7 c1c(ncs1)C(=O)O LS21061 [0,1,0,0,0,0|2,0,1]=4 47 B8R1.7 c1cc([nH]c1)C(=O)O LS20064 [0,1,0,0,0,0|1,0,1]=3 48 B8R1.7 c1cc(sc1)C(=O)Cl LS20650 [0,1,0,0,0,0|0,1,2]=4 49 B8R1.7 c1cc(sc1)C(=O)O LS20648 [0,1,0,0,0,0|0,1,1]=3 50 B8R1.7 c1cc(sc1)C(=O)[O-] LS21106 [0,1,0,0,0,0|0,1,2]=4 51 B8R1.7 c1cnc([nH]1)C(=O)O LS20563 [0,1,0,0,0,0|2,0,1]=4 52 B8R1.7 c1cnoc1C(=O)O LS20280 [0,1,0,0,0,0|1,0,1]=3 53 B8R1.7 c1conc1C(=O)O LS20146 [0,1,0,0,0,0|2,0,1]=4 54 B8R1.7 c1cscc1C(=O)O LS20647 [0,1,0,0,0,0|2,0,1]=4 55 B8R1.8 CNCc1nccs1 LS21077 [0,1,0,0,0,0|2,1,0]=4 56 B8R1.8 c1cc(sc1)CC#N LS21115 [0,1,0,0,0,0|1,1,0]=3 57 B8R1.8 c1cc(sc1)CCN LS21113 [0,1,0,0,0,0|1,1,0]=3 58 B8R1.8 c1cc(sc1)CCO LS21112 [0,1,0,0,0,0|0,1,0]=2 59 B8R1.11 Cc1ccsc1C=O LS20658 [0,1,0,0,0,0|0,1,2]=4 60 B8R1.11 Cn1ccnc1CO LS20254 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.6 C=CCCCCO LS40909 [0,0,1,0,0,0|1,0,2]=4 62 B8R1.2 C#Cc1ccccc1 LS10701 [0,0,0,0,0,1|2,0,1]=4 63 B8R1.2 CNc1cccnc1 LS20470 [0,0,0,0,0,1|3,0,0]=4 64 B8R1.2 c1cc(cnc1)C=O LS20485 [0,0,0,0,0,1|1,0,2]=4 65 B8R1.2 c1ccc(cc1)C=O LS41490 [0,0,0,0,0,1|1,0,2]=4 66 B8R1.2 c1ccc(cc1)CO LS41488 [0,0,0,0,0,1|1,0,0]=2 67 B8R1.2 c1cnc(cn1)CN LS20127 [0,0,0,0,0,1|2,0,0]=3 68 B8R1.2 c1cnc(cn1)CN LS20128 [0,0,0,0,0,1|2,0,0]=3 69 B8R1.2 c1cnccc1C=O LS20943 [0,0,0,0,0,1|1,0,2]=4 70 B8R1.2 c1cnccc1CN LS20857 [0,0,0,0,0,1|2,0,0]=3 71 B8R1.2 c1cnccc1NN LS20045 [0,0,0,0,0,1|3,0,0]=4 72 B5R0.3 C=C(CO)CO LS40793 [1,0,1,0,0,0|1,0,1]=4 73 B5R1.1 c1c[nH]nc1 LS21032 [2,0,0,0,0,0|2,0,0]=4 74 B5R1.1 c1cnoc1 LS21145 [2,0,0,0,0,0|1,0,0]=3 75 B5R1.1 c1cnsc1 LS21251 [2,0,0,0,0,0|1,1,0]=4 76 B7R0.4 CCO\C=C\C(=O)O LS40208 [0,1,1,0,0,0|2,0,0]=4 77 B7R1.2 Cc1cc(cs1)Br LS20656 [1,1,0,0,0,0|0,1,0]=3 78 B7R1.2 Cc1cc(no1)N LS21146 [1,1,0,0,0,0|1,0,0]=3 79 B7R1.2 Cc1ccc(s1)Br LS20655 [1,1,0,0,0,0|0,1,0]=3 80 B7R1.2 Cc1ccc(s1)C LS20641 [1,1,0,0,0,0|0,1,0]=3 81 B7R1.2 Cc1ccc(s1)Cl LS20653 [1,1,0,0,0,0|0,1,0]=3 82 B7R1.2 Cc1ccn(n1)C LS20249 [1,1,0,0,0,0|2,0,0]=4 83 B7R1.2 Cc1cnc(s1)N LS20937 [1,1,0,0,0,0|1,1,0]=4 84 B7R1.2 Cn1ccc(n1)N LS20251 [1,1,0,0,0,0|2,0,0]=4 85 B7R1.2 c1c(n[nH]c1O)N LS20240 [1,1,0,0,0,0|2,0,0]=4 86 B7R1.2 c1cc(sc1Br)Br LS20657 [1,1,0,0,0,0|1,1,0]=4 87 B7R1.4 Cc1c(nc[nH]1)C LS20271 [1,1,0,0,0,0|2,0,0]=4 88 B7R1.4 Cc1ccsc1Br LS20654 [1,1,0,0,0,0|1,1,0]=4 89 B7R1.4 Cc1ccsc1Cl LS20652 [1,1,0,0,0,0|1,1,0]=4 90 B7R1.4 Cn1c(ccn1)N LS20177 [1,1,0,0,0,0|2,0,0]=4 91 B9R1.1 CCc1ccc(cc1)F LS11765 [0,1,0,0,0,1|2,0,0]=4 92 B9R1.1 CCc1ccc(cn1)Br LS21179 [0,1,0,0,0,1|2,0,0]=4 93 B9R1.1 Cc1ccc(cc1)CBr LS11264 [0,1,0,0,0,1|2,0,0]=4 94 B9R1.1 Cc1ccc(cc1)CN LS11220 [0,1,0,0,0,1|2,0,0]=4 95 B9R1.1 Cc1ccc(cc1)CO LS11273 [0,1,0,0,0,1|1,0,0]=3 96 B9R1.1 c1cc(ccc1CBr)Br LS11427 [0,1,0,0,0,1|2,0,0]=4 97 B9R1.1 c1cc(ccc1CBr)F LS10228 [0,1,0,0,0,1|2,0,0]=4 98 B9R1.1 c1cc(ccc1CBr)I LS11269 [0,1,0,0,0,1|2,0,0]=4 99 B9R1.1 c1cc(ccc1CCl)Cl LS11418 [0,1,0,0,0,1|2,0,0]=4 100 B9R1.1 c1cc(ccc1CO)I LS11275 [0,1,0,0,0,1|1,0,0]=3 101 B9R1.1 c1cc(ccc1CO)N LS10779 [0,1,0,0,0,1|1,0,0]=3 102 B9R1.1 c1cc(ncc1Br)CO LS20572 [0,1,0,0,0,1|1,0,0]=3 103 B9R1.1 c1cc(ncc1CO)N LS40930 [0,1,0,0,0,1|1,0,0]=3 104 B9R1.2 Cc1cccc(c1)CBr LS11263 [0,1,0,0,0,1|2,0,0]=4 105 B9R1.2 Cc1cccc(c1)CCl LS11215 [0,1,0,0,0,1|2,0,0]=4 106 B9R1.2 Cc1cccc(c1)CN LS11219 [0,1,0,0,0,1|2,0,0]=4 107 B9R1.2 Cc1cccc(n1)CO LS20207 [0,1,0,0,0,1|1,0,0]=3 108 B9R1.2 c1cc(cc(c1)Br)CN LS11217 [0,1,0,0,0,1|2,0,0]=4 109 B9R1.2 c1cc(cc(c1)F)CO LS11387 [0,1,0,0,0,1|1,0,0]=3 110 B9R1.2 c1cc(cc(c1)I)CBr LS11267 [0,1,0,0,0,1|2,0,0]=4 111 B9R1.2 c1cnc(cc1CO)N LS21015 [0,1,0,0,0,1|1,0,0]=3 112 B9R1.6 B(c1ccccc1)(O)O LS00011 [0,1,0,0,0,1|2,0,0]=4 113 B9R1.6 B(c1cccnc1)(O)O LS20190 [0,1,0,0,0,1|2,0,0]=4 114 B9R1.6 B(c1ccncc1)(O)O LS20393 [0,1,0,0,0,1|2,0,0]=4 115 B9R1.6 B(c1ccncn1)(O)O LS11623 [0,1,0,0,0,1|2,0,0]=4 116 B9R1.6 C[C@@H](c1ccccc1)N LS30171 [0,1,0,0,0,1|2,0,0]=4 117 B9R1.6 C[C@H](c1ccccc1)N LS30099 [0,1,0,0,0,1|2,0,0]=4 118 B9R1.6 c1ccc(cc1)C(=O)O LS41489 [0,1,0,0,0,1|1,0,1]=4 119 B9R1.6 c1cnc(cn1)C(=O)O LS20078 [0,1,0,0,0,1|1,0,1]=4 120 B9R1.6 c1cnc(nc1)C(=O)O LS20267 [0,1,0,0,0,1|1,0,1]=4 121 B9R1.6 c1cncnc1C(=O)O LS20389 [0,1,0,0,0,1|1,0,1]=4 122 B9R1.8 c1cc(cnc1)CC=O LS21221 [0,1,0,0,0,1|1,0,1]=4 123 B9R1.8 c1ccc(cc1)CCN LS10634 [0,1,0,0,0,1|2,0,0]=4 124 B9R1.8 c1ccc(cc1)CCN LS10635 [0,1,0,0,0,1|2,0,0]=4 125 B9R1.8 c1ccc(cc1)CNO LS11836 [0,1,0,0,0,1|1,0,0]=3 126 B9R1.8 c1ccc(cc1)CNO LS40338 [0,1,0,0,0,1|1,0,0]=3 127 B9R1.8 c1ccc(cc1)CON LS40003 [0,1,0,0,0,1|1,0,0]=3 128 B9R1.8 c1ccnc(c1)CC#N LS20875 [0,1,0,0,0,1|2,0,0]=4 129 B9R1.8 c1cnccc1CCN LS21103 [0,1,0,0,0,1|2,0,0]=4 130 B9R1.15 CCc1c(cncn1)F LS20618 [0,1,0,0,0,1|2,0,0]=4 131 B9R1.15 Cc1ccccc1CBr LS11262 [0,1,0,0,0,1|2,0,0]=4 132 B9R1.15 Cc1ccccc1CN LS11218 [0,1,0,0,0,1|2,0,0]=4 133 B9R1.15 Cc1ccccc1CO LS11274 [0,1,0,0,0,1|1,0,0]=3 134 B9R1.15 c1cc(c(nc1)CO)O LS20165 [0,1,0,0,0,1|1,0,0]=3 135 B9R1.15 c1cc(c(nc1)Cl)CO LS20227 [0,1,0,0,0,1|1,0,0]=3 136 B9R1.15 c1cc(c(nc1)N)CO LS41435 [0,1,0,0,0,1|1,0,0]=3 137 B9R1.15 c1ccc(c(c1)CBr)F LS11504 [0,1,0,0,0,1|2,0,0]=4 138 B9R1.15 c1ccc(c(c1)CBr)I LS11268 [0,1,0,0,0,1|2,0,0]=4 139 B9R1.15 c1ccc(c(c1)CN)Br LS11216 [0,1,0,0,0,1|2,0,0]=4 140 B9R1.15 c1ccc(c(c1)CO)F LS11270 [0,1,0,0,0,1|1,0,0]=3 141 B9R1.15 c1ccc(c(c1)CO)I LS11276 [0,1,0,0,0,1|1,0,0]=3 142 B9R1.15 c1ccc(c(c1)CO)N LS10594 [0,1,0,0,0,1|1,0,0]=3 143 B9R1.21 c1cc(oc1C=O)C=O LS20855 [0,2,0,0,0,0|0,0,2]=4 144 B9R1.22 Cc1c(oc(=O)o1)CCl LS40764 [0,2,0,0,0,0|2,0,0]=4 145 B9R1.35 B(c1ccc(o1)C)(O)O LS11076 [0,2,0,0,0,0|1,0,0]=3 146 B9R1.35 B(c1ccc(s1)Br)(O)O LS11081 [0,2,0,0,0,0|1,1,0]=4 147 B9R1.35 B(c1ccc(s1)Cl)(O)O LS11082 [0,2,0,0,0,0|1,1,0]=4 148 B9R1.35 Cc1ccc(s1)C(=O)O LS20662 [0,2,0,0,0,0|0,1,1]=4 149 B9R1.35 c1c(csc1C(=O)O)Br LS20661 [0,2,0,0,0,0|0,1,1]=4 150 B9R1.35 c1cc(sc1C(=O)O)Br LS20297 [0,2,0,0,0,0|0,1,1]=4 151 B9R1.35 c1cc(sc1C(=O)O)Cl LS20472 [0,2,0,0,0,0|0,1,1]=4 152 B9R1.11 COC(=O)c1ccc[nH]1 LS20248 [0,2,0,0,0,0|1,0,1]=4 153 B9R1.41 B(c1c(ccs1)C)(O)O LS11079 [0,2,0,0,0,0|1,1,0]=4 154 B9R1.41 Cc1ccsc1C(=O)O LS20659 [0,2,0,0,0,0|0,1,1]=4 155 B9R1.41 c1csc(c1Br)C(=O)O LS20750 [0,2,0,0,0,0|0,1,1]=4 156 B9R1.41 c1csc(c1Cl)C(=O)O LS20749 [0,2,0,0,0,0|0,1,1]=4 157 B9R1.13 c1c(nc[nH]1)CC(=O)O LS20933 [0,2,0,0,0,0|2,0,0]=4 158 B9R1.13 c1cc(oc1)CC(=O)O LS40055 [0,2,0,0,0,0|0,0,0]=2 159 B9R1.13 c1cc(sc1)CC(=O)Cl LS21114 [0,2,0,0,0,0|0,1,1]=4 160 B9R1.13 c1cc(sc1)CC(=O)O LS20649 [0,2,0,0,0,0|0,1,0]=3 161 B5R1.3 C1[C@@H](O1)CO LS30048 [0,0,0,0,2,0|0,0,2]=4 162 B5R1.3 C1[C@H](O1)CO LS30049 [0,0,0,0,2,0|0,0,2]=4