0 B4R0.1 C(=NO)(Br)Br BC665809 [0,0,0,0,0,0|3,0,1]=4 1 B4R0.1 C(=O)C(=O)O BC207995 [0,0,0,0,0,0|1,0,3]=4 2 B4R0.1 C(=O)C(=O)O BC679582 [0,0,0,0,0,0|1,0,3]=4 3 B4R0.1 C(C(=O)N)N BC679380 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 C(C(=O)O)Br BC651357 [0,0,0,0,0,0|2,0,1]=3 5 B4R0.1 C(C(=O)O)N BC204500 [0,0,0,0,0,0|2,0,1]=3 6 B4R0.1 C(C(=O)[O-])S BC223764 [0,0,0,0,0,0|1,1,2]=4 7 B4R0.1 CC(=O)CBr BC253377 [0,0,0,0,0,0|1,0,2]=3 8 B4R0.1 CC(=O)CN BC220002 [0,0,0,0,0,0|1,0,2]=3 9 B4R0.1 CC(=O)NN BC211460 [0,0,0,0,0,0|2,0,2]=4 10 B4R0.1 CC(C#C)O BC220409 [0,0,0,0,0,0|1,0,1]=2 11 B4R0.1 CCC(=O)Cl BC658482 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.1 CC[C@@H](C)N BC678458 [0,0,0,0,0,0|2,0,0]=2 13 B4R0.1 CN(C)C=O BC206707 [0,0,0,0,0,0|2,0,2]=4 14 B4R0.1 C[C@@H](CN)N BC200223 [0,0,0,0,0,0|2,0,0]=2 15 B4R0.1 C[C@@H](CO)N BC678138 [0,0,0,0,0,0|1,0,0]=1 16 B4R0.1 C[C@H](CN)N BC202234 [0,0,0,0,0,0|2,0,0]=2 17 B4R0.1 C[C@H](CN)O BC203537 [0,0,0,0,0,0|1,0,0]=1 18 B3R0.1 C#CCN BC205260 [1,0,0,0,0,0|1,0,2]=4 19 B3R0.1 C#CCN BC652391 [1,0,0,0,0,0|1,0,2]=4 20 B3R0.1 C(C#N)N BC226079 [1,0,0,0,0,0|2,0,1]=4 21 B3R0.1 C(C#N)N BC251564 [1,0,0,0,0,0|2,0,1]=4 22 B3R0.1 C(CBr)F BC202042 [1,0,0,0,0,0|2,0,0]=3 23 B3R0.1 C(CBr)O BC207410 [1,0,0,0,0,0|1,0,0]=2 24 B3R0.1 C(CCl)N BC209331 [1,0,0,0,0,0|2,0,0]=3 25 B3R0.1 C(CO)N BC202305 [1,0,0,0,0,0|1,0,0]=2 26 B3R0.1 C(CS)N BC214793 [1,0,0,0,0,0|1,1,0]=3 27 B3R0.1 C=CCO BC201967 [1,0,0,0,0,0|0,0,2]=3 28 B3R0.1 CNOC BC205383 [1,0,0,0,0,0|3,0,0]=4 29 B3R0.2 CC(=N)N BC207082 [1,0,0,0,0,0|2,0,1]=4 30 B3R0.2 CC(=O)O BC253535 [1,0,0,0,0,0|0,0,2]=3 31 B3R0.2 CC(=O)[O-] BC213306 [1,0,0,0,0,0|0,0,3]=4 32 B3R0.2 CC(=O)[O-] BC657511 [1,0,0,0,0,0|0,0,3]=4 33 B3R0.2 CC(=O)[O-] BC666701 [1,0,0,0,0,0|0,0,3]=4 34 B5R0.1 C(CBr)C(Br)Br BC677946 [0,1,0,0,0,0|3,0,0]=4 35 B5R0.1 C(CN)C(=O)O BC219368 [0,1,0,0,0,0|2,0,1]=4 36 B5R0.1 C(CS)C(=O)O BC226809 [0,1,0,0,0,0|1,1,1]=4 37 B5R0.1 CC(=CCBr)C BC211224 [0,1,0,0,0,0|2,0,1]=4 38 B5R0.1 CC(=O)\C=N/O BC671081 [0,1,0,0,0,0|0,0,3]=4 39 B5R0.1 CC(C)N=C=O BC226288 [0,1,0,0,0,0|1,0,2]=4 40 B5R0.1 CN(C)CCCl BC226043 [0,1,0,0,0,0|3,0,0]=4 41 B5R0.1 C[C@H](CCO)O BC655806 [0,1,0,0,0,0|0,0,0]=1 42 B5R0.3 C#CC(C#C)O BC655793 [0,1,0,0,0,0|1,0,2]=4 43 B5R0.3 C(C(=O)CO)O BC200545 [0,1,0,0,0,0|0,0,2]=3 44 B5R0.3 C(C(C#N)Br)Br BC650334 [0,1,0,0,0,0|2,0,1]=4 45 B5R0.3 C(C(CCl)O)O BC204241 [0,1,0,0,0,0|0,0,0]=1 46 B5R0.3 C(C(CN)O)N BC203604 [0,1,0,0,0,0|1,0,0]=2 47 B5R0.3 C(C(CO)O)N BC204240 [0,1,0,0,0,0|0,0,0]=1 48 B5R0.3 C(C(CS)O)O BC222900 [0,1,0,0,0,0|0,0,0]=1 49 B5R0.3 C([C@@H](CO)O)N BC206909 [0,1,0,0,0,0|0,0,0]=1 50 B5R0.3 C([C@@H](CO)O)N BC650721 [0,1,0,0,0,0|0,0,0]=1 51 B5R0.3 CCC(CO)N BC203737 [0,1,0,0,0,0|1,0,0]=2 52 B5R0.3 COC(=O)CN BC215108 [0,1,0,0,0,0|1,0,2]=4 53 B5R0.4 C(C(Br)(Br)Br)O BC219046 [0,1,0,0,0,0|2,0,0]=3 54 B5R0.4 C(C(F)(F)F)N BC645420 [0,1,0,0,0,0|3,0,0]=4 55 B5R0.4 C(C(F)(F)F)O BC204597 [0,1,0,0,0,0|2,0,0]=3 56 B5R0.4 CC(C)(C#C)N BC222600 [0,1,0,0,0,0|2,0,1]=4 57 B5R0.4 CC(C)(C#C)O BC224176 [0,1,0,0,0,0|1,0,1]=3 58 B5R0.4 CC(C)(C)C=O BC207937 [0,1,0,0,0,0|1,0,2]=4 59 B5R0.4 CC(C)(CBr)F BC214287 [0,1,0,0,0,0|2,0,0]=3 60 B5R0.4 CC(C)(CN)S BC678254 [0,1,0,0,0,0|1,1,0]=3 61 B5R0.4 CC(C)(CO)N BC220996 [0,1,0,0,0,0|1,0,0]=2 62 B5R0.4 C[Si](C)(C)CN BC213701 [0,1,0,0,0,0|2,1,0]=4 63 B5R0.5 CC(=C)C(=O)O BC675577 [0,1,0,0,0,0|1,0,2]=4 64 B5R0.5 CC(=O)C(=O)O BC216002 [0,1,0,0,0,0|0,0,3]=4 65 B5R0.5 CC(C(=O)C)Br BC202460 [0,1,0,0,0,0|1,0,2]=4 66 B5R0.5 CC(C(=O)O)Br BC226871 [0,1,0,0,0,0|1,0,1]=3 67 B5R0.5 CC(C)N(=O)=O BC224337 [0,1,0,0,0,0|2,0,1]=4 68 B5R0.5 C[C@@H](C(=O)N)N BC678137 [0,1,0,0,0,0|1,0,2]=4 69 B5R0.5 C[C@@H](C(=O)O)N BC677968 [0,1,0,0,0,0|1,0,1]=3 70 B5R0.5 C[C@@H](C(=O)O)O BC207702 [0,1,0,0,0,0|0,0,1]=2 71 B5R1.2 C1C(=O)CN1 BC653134 [0,0,0,1,0,0|1,0,2]=4 72 B5R1.2 C1C(=O)CO1 BC254016 [0,0,0,1,0,0|0,0,2]=3 73 B5R1.2 C1C(=O)CS1 BC669058 [0,0,0,1,0,0|0,1,2]=4 74 B5R1.2 C1C(CN1)F BC645449 [0,0,0,1,0,0|2,0,0]=3 75 B5R1.2 C1C(CN1)F BC653174 [0,0,0,1,0,0|2,0,0]=3 76 B5R1.2 C1C(CN1)O BC202769 [0,0,0,1,0,0|1,0,0]=2 77 B5R1.2 C1C(CN1)O BC225998 [0,0,0,1,0,0|1,0,0]=2 78 B5R1.2 C1C(CO1)I BC254008 [0,0,0,1,0,0|1,0,0]=2 79 B5R1.2 C1C(CO1)N BC245004 [0,0,0,1,0,0|1,0,0]=2 80 B5R1.2 C1C(CO1)N BC254014 [0,0,0,1,0,0|1,0,0]=2 81 B5R1.2 C1C(CO1)O BC683706 [0,0,0,1,0,0|0,0,0]=1 82 B5R1.2 C1CC(=O)C1 BC209625 [0,0,0,1,0,0|1,0,2]=4 83 B5R1.2 C1CC(C1)O BC202494 [0,0,0,1,0,0|1,0,0]=2 84 B5R1.3 C1C(O1)CCl BC226808 [0,0,0,1,0,0|1,0,0]=2 85 B5R1.3 C1C(O1)CCl BC263420 [0,0,0,1,0,0|1,0,0]=2 86 B5R1.3 C1CC1C=O BC222357 [0,0,0,1,0,0|1,0,2]=4 87 B5R1.3 C1CC1CBr BC678756 [0,0,0,1,0,0|2,0,0]=3 88 B5R1.3 C1CC1CN BC205627 [0,0,0,1,0,0|2,0,0]=3 89 B5R1.3 C1CC1CO BC658437 [0,0,0,1,0,0|1,0,0]=2 90 B5R1.3 C1[C@@H](O1)CCl BC213453 [0,0,0,1,0,0|1,0,0]=2 91 B5R1.3 C1[C@H](O1)CO BC213455 [0,0,0,1,0,0|0,0,0]=1 92 B2R0.1 CSC BC658588 [2,0,0,0,0,0|1,0,0]=3 93 B4R0.2 C#CCCO BC208885 [1,1,0,0,0,0|0,0,1]=3 94 B4R0.2 C(CF)CBr BC676334 [1,1,0,0,0,0|1,0,0]=3 95 B4R0.2 C(CN)CBr BC209330 [1,1,0,0,0,0|1,0,0]=3 96 B4R0.2 C(CN)CCl BC200221 [1,1,0,0,0,0|1,0,0]=3 97 B4R0.2 C(CO)C#N BC676633 [1,1,0,0,0,0|0,0,1]=3 98 B4R0.2 C(CO)CBr BC209634 [1,1,0,0,0,0|0,0,0]=2 99 B4R0.2 C(CO)CO BC206060 [1,1,0,0,0,0|0,0,0]=2 100 B4R0.2 CCCC#N BC207705 [1,1,0,0,0,0|1,0,0]=3 101 B4R0.2 CCOC=C BC208832 [1,1,0,0,0,0|1,0,1]=4 102 B4R0.2 CC[NH2+]CC BC620750 [1,1,0,0,0,0|1,0,0]=3 103 B4R0.2 CNCC#C BC214336 [1,1,0,0,0,0|1,0,1]=4 104 B4R0.2 CSCC=O BC296573 [1,1,0,0,0,0|0,0,2]=4 105 B4R0.2 C\C=C\CN BC220709 [1,1,0,0,0,0|1,0,1]=4 106 B4R0.3 CC(C)(C)N BC202299 [1,1,0,0,0,0|1,0,0]=3 107 B4R0.3 CC(C)(C)[O-] BC210035 [1,1,0,0,0,0|0,0,1]=3 108 B4R0.3 CC(C)(C)[O-] BC667763 [1,1,0,0,0,0|0,0,1]=3 109 B4R0.3 C[N+](C)(C)C BC202583 [1,1,0,0,0,0|2,0,0]=4 110 B4R0.3 C[Si](C)(C)Cl BC205012 [1,1,0,0,0,0|1,1,0]=4 111 B4R0.3 O[W](=O)(=O)O BC204521 [1,1,0,0,0,0|2,0,0]=4 112 B6R0.1 C(C#N)[C@@H](CCl)O BC219650 [0,2,0,0,0,0|1,0,0]=3 113 B6R0.1 C(C(=O)NCO)Cl BC214951 [0,2,0,0,0,0|0,0,2]=4 114 B6R0.1 C(CO)[C@@H](CO)O BC206874 [0,2,0,0,0,0|0,0,0]=2 115 B6R0.1 COC[C@H](CO)N BC206377 [0,2,0,0,0,0|1,0,0]=3 116 B6R0.2 CC(C)CC(=O)O BC677309 [0,2,0,0,0,0|1,0,0]=3 117 B6R0.2 CC(CC(=O)O)N BC233414 [0,2,0,0,0,0|1,0,0]=3 118 B6R0.2 CC(CC(=O)O)N BC675902 [0,2,0,0,0,0|1,0,0]=3 119 B6R0.2 CC(CN(C)C)Cl BC214983 [0,2,0,0,0,0|2,0,0]=4 120 B6R0.2 CC(CN(C)C)N BC600236 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.2 CC(CN(C)C)N BC640377 [0,2,0,0,0,0|2,0,0]=4 122 B6R0.2 C[C@@H](CC(=O)O)N BC227921 [0,2,0,0,0,0|1,0,0]=3 123 B6R0.2 C[C@H](CC(=O)O)N BC677178 [0,2,0,0,0,0|1,0,0]=3 124 B6R0.3 C(C(C(=O)O)N)N BC202898 [0,2,0,0,0,0|1,0,1]=4 125 B6R0.3 C(C(C(=O)O)N)O BC205416 [0,2,0,0,0,0|1,0,0]=3 126 B6R0.3 C([C@@H](C(=O)O)N)O BC676679 [0,2,0,0,0,0|1,0,0]=3 127 B6R0.3 C([C@@H](C(=O)O)N)S BC205188 [0,2,0,0,0,0|1,0,1]=4 128 B6R0.3 C([C@@H](C(=O)O)N)S BC679165 [0,2,0,0,0,0|1,0,1]=4 129 B6R0.3 C([C@@H](C(=O)O)O)N BC210645 [0,2,0,0,0,0|0,0,1]=3 130 B6R0.3 C([C@H](C(=O)O)N)O BC676713 [0,2,0,0,0,0|1,0,0]=3 131 B6R0.3 C([C@H](C(=O)O)N)S BC677524 [0,2,0,0,0,0|1,0,1]=4 132 B6R0.3 CC[C@@H](C(=O)O)N BC221729 [0,2,0,0,0,0|1,0,1]=4 133 B6R0.3 CC[C@H](C(=O)O)N BC681077 [0,2,0,0,0,0|1,0,1]=4 134 B6R0.4 C(\C=C\C(=O)O)O BC224091 [0,2,0,0,0,0|1,0,1]=4 135 B6R0.4 CC(C)CCCBr BC219799 [0,2,0,0,0,0|2,0,0]=4 136 B6R0.4 CN(C)CCCO BC210758 [0,2,0,0,0,0|2,0,0]=4 137 B6R0.5 C(CO)C(F)(F)F BC207570 [0,2,0,0,0,0|2,0,0]=4 138 B6R0.5 C(CS(=O)(=O)O)O BC200411 [0,2,0,0,0,0|2,0,0]=4 139 B6R0.5 CC(C)(CCO)N BC218643 [0,2,0,0,0,0|1,0,0]=3 140 B6R0.5 C[Si](C)(C)CCO BC210000 [0,2,0,0,0,0|1,1,0]=4 141 B6R0.8 CC(C)(CO)C=O BC224281 [0,2,0,0,0,0|0,0,1]=3 142 B6R0.8 CCC(C)(C)O[Na] BC210928 [0,2,0,0,0,0|1,0,0]=3 143 B6R0.9 COC(CN)OC BC219770 [0,2,0,0,0,0|1,0,0]=3 144 B6R0.7 CC(C)(C(=O)O)Br BC213511 [0,2,0,0,0,0|1,0,1]=4 145 B6R0.7 CC(C)(C(=O)O)N BC206959 [0,2,0,0,0,0|1,0,1]=4 146 B6R0.7 CC(C)(C(=O)O)O BC206613 [0,2,0,0,0,0|0,0,1]=3 147 B6R0.7 CC(C)(C)C(=O)O BC207643 [0,2,0,0,0,0|1,0,1]=4 148 B4R1.1 C1CNC1 BC685625 [1,0,0,1,0,0|1,0,0]=3 149 B4R1.2 C1CC1Br BC685351 [1,0,0,1,0,0|1,0,0]=3 150 B4R1.2 C1CC1Cl BC650748 [1,0,0,1,0,0|1,0,0]=3 151 B4R1.2 C[C@@H]1CO1 BC226271 [1,0,0,1,0,0|0,0,0]=2 152 B6R1.2 C1C(=O)O[Pt]O1 BC679461 [0,1,0,1,0,0|1,0,1]=4 153 B6R1.2 C1C=CCC1O BC649956 [0,1,0,1,0,0|1,0,0]=3 154 B6R1.2 C1CCC(C1)Cl BC221902 [0,1,0,1,0,0|2,0,0]=4 155 B6R1.2 C1CNCC1O BC208993 [0,1,0,1,0,0|1,0,0]=3 156 B6R1.2 C1CNC[C@@H]1O BC677867 [0,1,0,1,0,0|1,0,0]=3 157 B6R1.2 C1CNC[C@@H]1O BC678742 [0,1,0,1,0,0|1,0,0]=3 158 B6R1.2 C1CNC[C@H]1O BC201989 [0,1,0,1,0,0|1,0,0]=3 159 B6R1.2 C1CNC[C@H]1O BC677872 [0,1,0,1,0,0|1,0,0]=3 160 B6R1.2 C1COCC1=O BC244549 [0,1,0,1,0,0|0,0,2]=4 161 B6R1.2 C1COCC1O BC201032 [0,1,0,1,0,0|0,0,0]=2 162 B6R1.2 C1COC[C@@H]1N BC675401 [0,1,0,1,0,0|1,0,0]=3 163 B6R1.2 C1COC[C@@H]1O BC678095 [0,1,0,1,0,0|0,0,0]=2 164 B6R1.2 C1COC[C@H]1N BC213397 [0,1,0,1,0,0|1,0,0]=3 165 B6R1.2 C1COC[C@H]1O BC206872 [0,1,0,1,0,0|0,0,0]=2 166 B6R1.2 C1COC[C@H]1O BC623081 [0,1,0,1,0,0|0,0,0]=2 167 B6R1.2 CC1CCCN1 BC208988 [0,1,0,1,0,0|2,0,0]=4 168 B6R1.2 CC1CCCO1 BC205640 [0,1,0,1,0,0|1,0,0]=3 169 B6R1.2 C[C@@H]1CCCN1 BC677871 [0,1,0,1,0,0|2,0,0]=4 170 B6R1.2 C[C@H]1CCCN1 BC208991 [0,1,0,1,0,0|2,0,0]=4 171 B6R1.3 C1CC1CC#N BC206709 [0,1,0,1,0,0|2,0,0]=4 172 B6R1.3 C1CC1CON BC205632 [0,1,0,1,0,0|1,0,0]=3 173 B6R1.5 C1[C@@H](C[C@@H]1N)O BC295270 [0,1,0,1,0,0|1,0,0]=3 174 B6R1.11 B(C1CC1)(O)O BC220728 [0,1,0,1,0,0|2,0,0]=4 175 B6R1.11 C1C(O1)C(=O)O BC224303 [0,1,0,1,0,0|0,0,1]=3 176 B6R1.6 C1C(CN1)C#N BC676781 [0,1,0,1,0,0|2,0,0]=4 177 B6R1.6 C1CC(C1)CO BC220546 [0,1,0,1,0,0|1,0,0]=3 178 B6R1.7 C1CC1(CO)N BC205795 [0,1,0,1,0,0|1,0,0]=3 179 B6R1.7 C1CC1(CO)N BC256231 [0,1,0,1,0,0|1,0,0]=3