0 B5R0.5 C=C(C)C(C)O SY145959 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.5 C=C(C)C(N)=O SY010261 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.5 C=C(F)C(=O)Cl SY039966 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.5 C=C(F)C(=O)O SY021247 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.5 CC(=O)C(F)F SY013768 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.5 CC(Br)C(N)=O SY106825 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.5 CC(C)B(O)O SY006229 [0,0,0,0,0,0|1,0,1]=2 7 B5R0.5 CC(C)C(=N)N SY024838 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.5 CC(C)C(I)I SY248412 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.5 CC(C)C(N)=O SY015332 [0,0,0,0,0,0|1,0,0]=1 10 B5R0.5 CC(C)[C@H](C)N SY059202 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.5 CC(N)C(=O)O SY005245 [0,0,0,0,0,0|1,0,0]=1 12 B5R0.5 CC(N)C(N)=O SY012823 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.5 CC(N)C(N)=O SY027188 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.5 C[C@@H](Br)C(=O)O SY102226 [0,0,0,0,0,0|1,0,0]=1 15 B5R0.5 C[C@@H](N)C(=O)O SY002277 [0,0,0,0,0,0|1,0,0]=1 16 B5R0.5 C[C@@H](N)C(N)=O SY030965 [0,0,0,0,0,0|2,0,0]=2 17 B5R0.5 C[C@@H](N)C(N)=O SY111070 [0,0,0,0,0,0|2,0,0]=2 18 B5R0.5 C[C@@H](O)C(N)=O SY022608 [0,0,0,0,0,0|2,0,0]=2 19 B5R0.5 C[C@@H](O)[C@@H](C)O SY047189 [0,0,0,0,0,0|2,0,1]=3 20 B5R0.5 C[C@H](Cl)C(=O)O SY018972 [0,0,0,0,0,0|1,0,0]=1 21 B5R0.5 C[C@H](N)C(N)=O SY031439 [0,0,0,0,0,0|2,0,0]=2 22 B5R0.5 C[C@H](O)[C@H](C)O SY057405 [0,0,0,0,0,0|2,0,1]=3 23 B5R0.5 O=C(O)C(F)Br SY040308 [0,0,0,0,0,0|2,0,0]=2 24 B5R0.5 O=C(O)C(F)Cl SY275169 [0,0,0,0,0,0|2,0,0]=2 25 B5R0.5 O=C(O)[C@@H](F)Cl SY276751 [0,0,0,0,0,0|2,0,0]=2 26 B5R0.5 O=C(O)[C@H](F)Cl SY276752 [0,0,0,0,0,0|2,0,0]=2 27 B4R0.1 C#CC(C)N SY022798 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 C#CC(N)=O SY060790 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C=C(Br)CN SY122662 [1,0,0,0,0,0|3,0,0]=4 30 B4R0.1 C=C(Br)CN SY264242 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.1 C=C(Br)CO SY043202 [1,0,0,0,0,0|3,0,0]=4 32 B4R0.1 C=C(C)CN SY018445 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.1 C=C[C@H](C)N SY245785 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 CC(=O)CN SY018511 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 CC(C)NN SY008422 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.1 CC(C)NO SY059927 [1,0,0,0,0,0|1,0,0]=2 37 B4R0.1 CC(C)ON SY019006 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.1 CC(N)CBr SY268996 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.1 CC(N)CF SY045872 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.1 CC(S)CO SY195125 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.1 CCB(O)O SY004385 [1,0,0,0,0,0|1,0,1]=3 42 B4R0.1 CCC(=N)N SY018521 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 CCC(N)=O SY048276 [1,0,0,0,0,0|1,0,0]=2 44 B4R0.1 CCS(=O)[O-] SY005659 [1,0,0,0,0,0|1,0,1]=3 45 B4R0.1 CC[C@H](C)N SY059203 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.1 CNC(N)=O SY018863 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.1 COC(=N)N SY021749 [1,0,0,0,0,0|3,0,0]=4 48 B4R0.1 COC(=N)N SY023512 [1,0,0,0,0,0|3,0,0]=4 49 B4R0.1 CSC(=N)N SY001378 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.1 C[C@@H](Cl)CO SY240135 [1,0,0,0,0,0|1,0,1]=3 51 B4R0.1 C[C@@H](N)CF SY044783 [1,0,0,0,0,0|2,0,1]=4 52 B4R0.1 C[C@@H](O)CN SY002691 [1,0,0,0,0,0|2,0,1]=4 53 B4R0.1 C[C@@H](O)CO SY003769 [1,0,0,0,0,0|1,0,1]=3 54 B4R0.1 C[C@H](N)CF SY044781 [1,0,0,0,0,0|2,0,1]=4 55 B4R0.1 C[C@H](O)CO SY003770 [1,0,0,0,0,0|1,0,1]=3 56 B4R0.1 C\C(Cl)=N\O SY307714 [1,0,0,0,0,0|2,0,1]=4 57 B4R0.1 C\C(N)=N\O SY011082 [1,0,0,0,0,0|2,0,1]=4 58 B4R0.1 N=C(N)CCl SY116175 [1,0,0,0,0,0|3,0,0]=4 59 B4R0.1 NC(=S)CF SY153543 [1,0,0,0,0,0|2,1,0]=4 60 B4R0.1 NCC(N)=O SY003860 [1,0,0,0,0,0|2,0,0]=3 61 B4R0.1 NCC(N)=O SY104505 [1,0,0,0,0,0|2,0,0]=3 62 B4R0.1 O=C([O-])CI SY066613 [1,0,0,0,0,0|1,0,1]=3 63 B6R0.3 C=C(F)C(=O)OC SY044794 [0,1,0,0,0,0|1,0,2]=4 64 B6R0.3 C=CC(=O)C(=O)O SY253275 [0,1,0,0,0,0|1,0,2]=4 65 B6R0.3 C=C[C@H](C)[C@H](C)O SY267898 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.3 CC(C)C(=N)NO SY010510 [0,1,0,0,0,0|1,0,0]=2 67 B6R0.3 CC(C)C(=N)NO SY129127 [0,1,0,0,0,0|1,0,0]=2 68 B6R0.3 CC(C)C(=O)CN SY186390 [0,1,0,0,0,0|1,0,0]=2 69 B6R0.3 CC(C)C(=O)NN SY041947 [0,1,0,0,0,0|1,0,0]=2 70 B6R0.3 CC(C)C(N)CF SY045876 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.3 CC(C)C(N)CO SY006455 [0,1,0,0,0,0|1,0,1]=3 72 B6R0.3 CC(C)N(C)N=O SY264258 [0,1,0,0,0,0|2,0,0]=3 73 B6R0.3 CC(C)[C@@H](N)CF SY045875 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.3 CC(C)[C@@H](N)CO SY006320 [0,1,0,0,0,0|1,0,1]=3 75 B6R0.3 CC(C)[C@H](N)CF SY045871 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.3 CC(C)[C@H](N)CO SY003828 [0,1,0,0,0,0|1,0,1]=3 77 B6R0.3 CCC(=O)C(=O)O SY011034 [0,1,0,0,0,0|1,0,1]=3 78 B6R0.3 CCC(=O)N(C)C SY036870 [0,1,0,0,0,0|2,0,0]=3 79 B6R0.3 CCC(Br)C(N)=O SY031102 [0,1,0,0,0,0|2,0,0]=3 80 B6R0.3 CCC(C)B(O)O SY030879 [0,1,0,0,0,0|1,0,1]=3 81 B6R0.3 CCC(N)C(=O)O SY005223 [0,1,0,0,0,0|1,0,0]=2 82 B6R0.3 CC[C@@H](Br)C(=O)O SY233332 [0,1,0,0,0,0|1,0,0]=2 83 B6R0.3 CC[C@@H](C)C(=O)O SY115833 [0,1,0,0,0,0|0,0,0]=1 84 B6R0.3 CC[C@@H](N)C(=O)O SY001956 [0,1,0,0,0,0|1,0,0]=2 85 B6R0.3 CC[C@@H](N)C(N)=O SY108293 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.3 CC[C@H](Br)C(=O)O SY233336 [0,1,0,0,0,0|1,0,0]=2 87 B6R0.3 CC[C@H](N)C(=O)O SY002291 [0,1,0,0,0,0|1,0,0]=2 88 B6R0.3 CC[C@H](N)C(N)=O SY020529 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.3 CC[C@H](O)C(=O)O SY066872 [0,1,0,0,0,0|1,0,0]=2 90 B6R0.3 CN(C)C(=O)CBr SY031848 [0,1,0,0,0,0|2,0,0]=3 91 B6R0.3 CN(C)C(=O)CCl SY004159 [0,1,0,0,0,0|2,0,0]=3 92 B6R0.3 CN(C)C(=O)CN SY109935 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.3 CNC(C)C(=O)O SY006014 [0,1,0,0,0,0|0,0,0]=1 94 B6R0.3 CN[C@@H](C)C(=O)O SY024215 [0,1,0,0,0,0|0,0,0]=1 95 B6R0.3 CN[C@H](C)C(=O)O SY024216 [0,1,0,0,0,0|0,0,0]=1 96 B6R0.3 COC(=N)C(C)C SY274570 [0,1,0,0,0,0|1,0,0]=2 97 B6R0.3 COC(=O)C(=N)N SY123997 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.3 COC(=O)C(Br)Br SY264751 [0,1,0,0,0,0|2,0,0]=3 99 B6R0.3 COC(=O)C(C)N SY008132 [0,1,0,0,0,0|1,0,0]=2 100 B6R0.3 COC(=O)[C@@H](C)N SY008138 [0,1,0,0,0,0|1,0,0]=2 101 B6R0.3 COC(=O)[C@H](C)N SY005420 [0,1,0,0,0,0|1,0,0]=2 102 B6R0.3 COC(C)C(=O)O SY034306 [0,1,0,0,0,0|0,0,0]=1 103 B6R0.3 CON(C)C(C)=O SY004033 [0,1,0,0,0,0|2,0,0]=3 104 B6R0.3 CO[C@@H](C)C(=O)O SY028415 [0,1,0,0,0,0|0,0,0]=1 105 B6R0.3 C[C@@H](CN)C(=O)O SY127503 [0,1,0,0,0,0|0,0,0]=1 106 B6R0.3 C[C@@H](CN)C(=O)O SY245999 [0,1,0,0,0,0|0,0,0]=1 107 B6R0.3 C[C@@H](O)[C@H](N)CO SY009561 [0,1,0,0,0,0|2,0,1]=4 108 B6R0.3 C[C@@H](ON)C(=O)O SY286465 [0,1,0,0,0,0|1,0,0]=2 109 B6R0.3 C[C@H](CN)C(=O)O SY020274 [0,1,0,0,0,0|0,0,0]=1 110 B6R0.3 C[C@H](CN)C(=O)O SY105716 [0,1,0,0,0,0|0,0,0]=1 111 B6R0.3 C[C@H](O)[C@@H](N)CO SY034144 [0,1,0,0,0,0|2,0,1]=4 112 B6R0.3 C[C@H](ON)C(=O)O SY286489 [0,1,0,0,0,0|1,0,0]=2 113 B6R0.3 C\C=C(\C)C(=O)O SY053021 [0,1,0,0,0,0|0,0,1]=2 114 B6R0.3 NC(=O)[C@@H](N)CO SY034139 [0,1,0,0,0,0|2,0,0]=3 115 B6R0.3 NC(CO)C(=O)O SY003812 [0,1,0,0,0,0|1,0,0]=2 116 B6R0.3 NC(CS)C(=O)O SY009625 [0,1,0,0,0,0|1,0,0]=2 117 B6R0.3 NCC(Br)C(=O)O SY297906 [0,1,0,0,0,0|1,0,0]=2 118 B6R0.3 NCC(N)C(=O)O SY017516 [0,1,0,0,0,0|1,0,0]=2 119 B6R0.3 NCC(O)C(=O)O SY007745 [0,1,0,0,0,0|1,0,0]=2 120 B6R0.3 NC[C@@H](N)C(=O)O SY017514 [0,1,0,0,0,0|1,0,0]=2 121 B6R0.3 NC[C@H](N)C(=O)O SY017515 [0,1,0,0,0,0|1,0,0]=2 122 B6R0.3 NC[C@H](O)C(=O)O SY013665 [0,1,0,0,0,0|1,0,0]=2 123 B6R0.3 N[C@@H](CCl)C(=O)O SY034145 [0,1,0,0,0,0|1,0,0]=2 124 B6R0.3 N[C@@H](CO)C(=O)O SY002847 [0,1,0,0,0,0|1,0,0]=2 125 B6R0.3 N[C@@H](CS)C(=O)O SY061564 [0,1,0,0,0,0|1,0,0]=2 126 B6R0.3 N[C@H](CCl)C(=O)O SY034148 [0,1,0,0,0,0|1,0,0]=2 127 B6R0.3 N[C@H](CO)C(=O)O SY005114 [0,1,0,0,0,0|1,0,0]=2 128 B6R0.3 N[C@H](CS)C(=O)O SY033289 [0,1,0,0,0,0|1,0,0]=2 129 B6R0.3 N[C@H](CS)C(=O)O SY033653 [0,1,0,0,0,0|1,0,0]=2 130 B6R0.3 O=C(CBr)C(F)F SY248032 [0,1,0,0,0,0|3,0,0]=4 131 B6R0.3 O=C(O)C(Br)CO SY261671 [0,1,0,0,0,0|1,0,0]=2 132 B6R0.3 O=C(O)[C@@H](Br)CO SY261670 [0,1,0,0,0,0|1,0,0]=2 133 B6R0.7 CC(C)(Br)C(N)=O SY025026 [0,1,0,0,0,0|1,0,0]=2 134 B6R0.7 CC(C)(C)C(=N)N SY011893 [0,1,0,0,0,0|2,0,0]=3 135 B6R0.7 CC(C)(C)C(=O)[O-] SY011635 [0,1,0,0,0,0|0,0,1]=2 136 B6R0.7 CC(C)(C)C(=O)[O-] SY073914 [0,1,0,0,0,0|0,0,1]=2 137 B6R0.7 CC(C)(C)C(=O)[O-] SY224393 [0,1,0,0,0,0|0,0,1]=2 138 B6R0.7 CC(C)(C)C(N)=O SY037452 [0,1,0,0,0,0|1,0,0]=2 139 B6R0.7 CC(C)(C)S(N)=O SY012206 [0,1,0,0,0,0|2,0,0]=3 140 B6R0.7 CC(C)(C)[S@@](N)=O SY008236 [0,1,0,0,0,0|2,0,0]=3 141 B6R0.7 CC(C)(C)[S@](N)=O SY006657 [0,1,0,0,0,0|2,0,0]=3 142 B6R0.7 CC(C)(Cl)C(=O)Cl SY247727 [0,1,0,0,0,0|1,0,0]=2 143 B6R0.7 CC(C)(N)C(=O)O SY002590 [0,1,0,0,0,0|0,0,0]=1 144 B6R0.7 CC(C)(N)C(N)=O SY026852 [0,1,0,0,0,0|1,0,0]=2 145 B6R0.7 CC(C)(O)C(=O)O SY001526 [0,1,0,0,0,0|0,0,0]=1 146 B6R0.7 CC(C)(O)C(N)=O SY035592 [0,1,0,0,0,0|1,0,0]=2 147 B6R0.7 CC(C)[B-](F)(F)F SY069861 [0,1,0,0,0,0|3,0,0]=4 148 B6R0.7 CC(N)C(C)(C)O SY180465 [0,1,0,0,0,0|2,0,1]=4 149 B6R0.7 CC(O)C(C)(C)N SY146666 [0,1,0,0,0,0|1,0,1]=3 150 B6R0.7 CN(C)S(N)(=O)=O SY030363 [0,1,0,0,0,0|2,0,1]=4 151 B6R0.7 O=C(O)C(F)(F)F SY102042 [0,1,0,0,0,0|2,0,0]=3 152 B6R0.7 O=C([O-])C(F)(F)Br SY103913 [0,1,0,0,0,0|2,0,1]=4 153 B6R0.7 O=C([O-])C(F)(F)Cl SY008049 [0,1,0,0,0,0|2,0,1]=4 154 B6R0.7 O=C([O-])C(F)(F)F SY001632 [0,1,0,0,0,0|2,0,1]=4 155 B6R0.7 O=C([O-])C(F)(F)F SY108362 [0,1,0,0,0,0|2,0,1]=4 156 B6R1.4 CC1CCC1O SY161762 [0,0,0,1,0,0|1,0,1]=3 157 B6R1.4 C[C@@H]1NC[C@H]1O SY310807 [0,0,0,1,0,0|2,0,1]=4 158 B6R1.4 O=C1CCC1Br SY234041 [0,0,0,1,0,0|2,0,0]=3 159 B6R1.4 OC1CCC1O SY301012 [0,0,0,1,0,0|2,0,1]=4 160 B6R1.11 CC(N)C1CC1 SY023598 [0,0,0,1,0,0|2,0,1]=4 161 B6R1.11 C[C@@H](N)C1CC1 SY111958 [0,0,0,1,0,0|2,0,1]=4 162 B6R1.11 C[C@H](N)C1CC1 SY099127 [0,0,0,1,0,0|2,0,1]=4 163 B6R1.11 N=C(N)C1CC1 SY018430 [0,0,0,1,0,0|2,0,0]=3 164 B6R1.11 NC(=O)C1CC1 SY018785 [0,0,0,1,0,0|1,0,0]=2 165 B6R1.11 NC(=S)C1CC1 SY083849 [0,0,0,1,0,0|1,1,0]=3 166 B6R1.11 O=C(O)[C@H]1CO1 SY289468 [0,0,0,1,0,0|1,0,0]=2 167 B6R1.11 O=S([O-])C1CC1 SY005658 [0,0,0,1,0,0|1,0,1]=3 168 B6R1.11 OB(O)C1CC1 SY004028 [0,0,0,1,0,0|1,0,1]=3 169 B6R0.2 CC(=O)NC(C)C SY107538 [0,0,0,0,0,1|1,0,0]=2 170 B6R0.2 CC(=O)OC(C)Br SY067153 [0,0,0,0,0,1|2,0,0]=3 171 B6R0.2 CC(=O)\C=C(\C)[O-] SY008855 [0,0,0,0,0,1|2,0,1]=4 172 B6R0.2 CC(=O)\C=C(\C)[O-] SY010105 [0,0,0,0,0,1|2,0,1]=4 173 B6R0.2 CC(=O)\C=C(\C)[O-] SY010217 [0,0,0,0,0,1|2,0,1]=4 174 B6R0.2 CC(=O)\C=C(\C)[O-] SY010282 [0,0,0,0,0,1|2,0,1]=4 175 B6R0.2 CC(=O)\C=C(\C)[O-] SY011804 [0,0,0,0,0,1|2,0,1]=4 176 B6R0.2 CC(=O)\C=C(\C)[O-] SY072898 [0,0,0,0,0,1|2,0,1]=4 177 B6R0.2 CC(=O)\C=C(\C)[O-] SY107884 [0,0,0,0,0,1|2,0,1]=4 178 B6R0.2 CC(C)=CB(O)O SY064246 [0,0,0,0,0,1|1,0,2]=4 179 B6R0.2 CC(C)CB(O)O SY002441 [0,0,0,0,0,1|1,0,1]=3 180 B6R0.2 CC(C)NC(C)C SY110478 [0,0,0,0,0,1|2,0,1]=4 181 B6R0.2 CC(C)NC(C)C SY235485 [0,0,0,0,0,1|2,0,1]=4 182 B6R0.2 CC(C)[NH2+]C(C)C SY037975 [0,0,0,0,0,1|2,0,1]=4 183 B6R0.2 CC(Cl)CC(=O)Cl SY222037 [0,0,0,0,0,1|2,0,0]=3 184 B6R0.2 CC(N)CC(=O)O SY022577 [0,0,0,0,0,1|1,0,0]=2 185 B6R0.2 CN(C)CC(=O)O SY001194 [0,0,0,0,0,1|1,0,0]=2 186 B6R0.2 CN(C)CC(=O)O SY005006 [0,0,0,0,0,1|1,0,0]=2 187 B6R0.2 C[C@@H](N)CC(=O)O SY019803 [0,0,0,0,0,1|1,0,0]=2 188 B6R0.2 C[C@@H](N)CC(=O)O SY025783 [0,0,0,0,0,1|1,0,0]=2 189 B6R0.2 C[C@@H](O)CC(=O)[O-] SY107283 [0,0,0,0,0,1|1,0,1]=3 190 B6R0.2 C[C@H](N)CC(=O)O SY022578 [0,0,0,0,0,1|1,0,0]=2 191 B6R0.2 C[C@H](N)CC(=O)O SY025782 [0,0,0,0,0,1|1,0,0]=2 192 B6R0.2 C[C@H](O)C[C@H](C)O SY066746 [0,0,0,0,0,1|2,0,1]=4 193 B6R0.2 O=C(O)CC(=O)O SY001875 [0,0,0,0,0,1|2,0,1]=4 194 B3R0.1 CCON SY009566 [2,0,0,0,0,0|2,0,0]=4 195 B3R0.2 CB(O)O SY001105 [2,0,0,0,0,0|1,0,1]=4 196 B3R0.2 CC(=O)O SY001386 [2,0,0,0,0,0|0,0,0]=2 197 B3R0.2 CC(=O)O SY004125 [2,0,0,0,0,0|0,0,0]=2 198 B3R0.2 CC(=O)[O-] SY001322 [2,0,0,0,0,0|0,0,1]=3 199 B3R0.2 CC(=O)[O-] SY010327 [2,0,0,0,0,0|0,0,1]=3 200 B3R0.2 CC(=O)[O-] SY011498 [2,0,0,0,0,0|0,0,1]=3 201 B3R0.2 CC(=O)[O-] SY011745 [2,0,0,0,0,0|0,0,1]=3 202 B3R0.2 CC(=O)[O-] SY011809 [2,0,0,0,0,0|0,0,1]=3 203 B3R0.2 CC(=O)[O-] SY011846 [2,0,0,0,0,0|0,0,1]=3 204 B3R0.2 CC(=O)[O-] SY013501 [2,0,0,0,0,0|0,0,1]=3 205 B3R0.2 CC(=O)[O-] SY027391 [2,0,0,0,0,0|0,0,1]=3 206 B3R0.2 CC(=O)[O-] SY045651 [2,0,0,0,0,0|0,0,1]=3 207 B3R0.2 CC(=O)[O-] SY067119 [2,0,0,0,0,0|0,0,1]=3 208 B3R0.2 CC(=O)[O-] SY256925 [2,0,0,0,0,0|0,0,1]=3 209 B3R0.2 CC(=O)[O-] SY257453 [2,0,0,0,0,0|0,0,1]=3 210 B3R0.2 CC(C)N SY107348 [2,0,0,0,0,0|1,0,0]=3 211 B3R0.2 CN(C)C SY010907 [2,0,0,0,0,0|1,0,1]=4 212 B3R0.2 CS(=O)[O-] SY002584 [2,0,0,0,0,0|1,0,1]=4 213 B3R0.2 C[S+](C)C SY011509 [2,0,0,0,0,0|1,0,1]=4 214 B3R0.2 C[S+](C)C SY019516 [2,0,0,0,0,0|1,0,1]=4 215 B3R0.2 O=C([O-])[O-] SY001250 [2,0,0,0,0,0|1,0,1]=4 216 B3R0.2 O=C([O-])[O-] SY009169 [2,0,0,0,0,0|1,0,1]=4 217 B3R0.2 O=C([O-])[O-] SY011697 [2,0,0,0,0,0|1,0,1]=4 218 B3R0.2 O=C([O-])[O-] SY011713 [2,0,0,0,0,0|1,0,1]=4 219 B3R0.2 O=C([O-])[O-] SY011779 [2,0,0,0,0,0|1,0,1]=4 220 B3R0.2 O=C([O-])[O-] SY011799 [2,0,0,0,0,0|1,0,1]=4 221 B3R0.2 O=C([O-])[O-] SY011844 [2,0,0,0,0,0|1,0,1]=4 222 B3R0.2 O=C([O-])[O-] SY066643 [2,0,0,0,0,0|1,0,1]=4 223 B3R0.2 O=C([O-])[O-] SY076666 [2,0,0,0,0,0|1,0,1]=4 224 B3R0.2 O=C([O-])[O-] SY274515 [2,0,0,0,0,0|1,0,1]=4 225 B3R0.2 O=C([O-])[O-] SY288394 [2,0,0,0,0,0|1,0,1]=4 226 B3R0.2 P(C)(C)=O SY009874 [2,0,0,0,0,0|1,0,0]=3 227 B3R0.2 P(C)(C)=O SY237149 [2,0,0,0,0,0|1,0,0]=3 228 B5R0.1 C#CCC(=O)O SY040154 [1,1,0,0,0,0|0,0,1]=3 229 B5R0.1 CC#CC(C)=O SY262884 [1,1,0,0,0,0|1,0,1]=4 230 B5R0.1 CC(=O)CCN SY263173 [1,1,0,0,0,0|1,0,0]=3 231 B5R0.1 CC(=O)CCO SY002849 [1,1,0,0,0,0|1,0,0]=3 232 B5R0.1 CC(=O)NCO SY047960 [1,1,0,0,0,0|2,0,0]=4 233 B5R0.1 CC(=O)OCBr SY051438 [1,1,0,0,0,0|2,0,0]=4 234 B5R0.1 CC(=O)\C=N/O SY112549 [1,1,0,0,0,0|1,0,1]=4 235 B5R0.1 CC(C)CON SY013358 [1,1,0,0,0,0|0,0,1]=3 236 B5R0.1 CC(C)N=[N+]=[N-] SY197245 [1,1,0,0,0,0|2,0,0]=4 237 B5R0.1 CC(N)CCO SY030187 [1,1,0,0,0,0|1,0,1]=4 238 B5R0.1 CC(O)CCBr SY216789 [1,1,0,0,0,0|1,0,1]=4 239 B5R0.1 CCCB(O)O SY030878 [1,1,0,0,0,0|1,0,1]=4 240 B5R0.1 CCC[C@@H](C)O SY045083 [1,1,0,0,0,0|1,0,1]=4 241 B5R0.1 CCNC(C)=O SY016499 [1,1,0,0,0,0|1,0,0]=3 242 B5R0.1 CN(C)CC=O SY114927 [1,1,0,0,0,0|1,0,0]=3 243 B5R0.1 CNCC(=O)O SY001630 [1,1,0,0,0,0|0,0,0]=2 244 B5R0.1 CNCC(C)O SY083968 [1,1,0,0,0,0|1,0,1]=4 245 B5R0.1 CNCC(N)=O SY059741 [1,1,0,0,0,0|1,0,0]=3 246 B5R0.1 CNC[C@H](C)O SY131109 [1,1,0,0,0,0|1,0,1]=4 247 B5R0.1 COCC(=N)N SY019943 [1,1,0,0,0,0|2,0,0]=4 248 B5R0.1 COCC(C)Br SY074290 [1,1,0,0,0,0|1,0,1]=4 249 B5R0.1 COC[C@@H](C)N SY034826 [1,1,0,0,0,0|1,0,1]=4 250 B5R0.1 COC[C@@H](C)N SY056838 [1,1,0,0,0,0|1,0,1]=4 251 B5R0.1 CSCC(N)=O SY040648 [1,1,0,0,0,0|1,0,0]=3 252 B5R0.1 CSCS(C)=O SY049552 [1,1,0,0,0,0|2,0,0]=4 253 B5R0.1 C[C@@H](O)CCO SY049450 [1,1,0,0,0,0|1,0,1]=4 254 B5R0.1 C[C@H](N)CCO SY022986 [1,1,0,0,0,0|1,0,1]=4 255 B5R0.1 C\C(I)=C\CO SY246995 [1,1,0,0,0,0|1,0,1]=4 256 B5R0.1 C\C(I)=C\CO SY252919 [1,1,0,0,0,0|1,0,1]=4 257 B5R0.1 NC(=O)CCBr SY014886 [1,1,0,0,0,0|1,0,0]=3 258 B5R0.1 NCCC(N)=O SY024863 [1,1,0,0,0,0|1,0,0]=3 259 B5R0.1 NCCC(N)=O SY101590 [1,1,0,0,0,0|1,0,0]=3 260 B5R0.1 NCC[N+](=O)[O-] SY279282 [1,1,0,0,0,0|1,0,1]=4 261 B5R0.1 O=C(O)CCF SY008508 [1,1,0,0,0,0|0,0,0]=2 262 B5R0.1 O=C(O)CCO SY003982 [1,1,0,0,0,0|0,0,0]=2 263 B5R0.1 O=C(O)\C=C\Br SY026854 [1,1,0,0,0,0|0,0,2]=4 264 B5R0.1 O=[N+]([O-])CCO SY008757 [1,1,0,0,0,0|1,0,1]=4 265 B5R0.3 C#C[C@H](C)OC SY282343 [1,1,0,0,0,0|1,0,1]=4 266 B5R0.3 C=C(CO)CO SY009429 [1,1,0,0,0,0|2,0,0]=4 267 B5R0.3 C=C(OC)OC SY274566 [1,1,0,0,0,0|2,0,0]=4 268 B5R0.3 C=CC(=O)NC SY057550 [1,1,0,0,0,0|2,0,0]=4 269 B5R0.3 C=CC(C)ON SY039116 [1,1,0,0,0,0|2,0,0]=4 270 B5R0.3 C=CC(O)CO SY275096 [1,1,0,0,0,0|2,0,0]=4 271 B5R0.3 C=C[C@@H](N)CO SY211186 [1,1,0,0,0,0|2,0,0]=4 272 B5R0.3 C=C[C@H](N)CO SY101322 [1,1,0,0,0,0|2,0,0]=4 273 B5R0.3 CC(=CI)CI SY271392 [1,1,0,0,0,0|1,0,1]=4 274 B5R0.3 CC(CBr)CBr SY038831 [1,1,0,0,0,0|1,0,1]=4 275 B5R0.3 CC(CI)CI SY248411 [1,1,0,0,0,0|1,0,1]=4 276 B5R0.3 CC[C@@H](N)CO SY049464 [1,1,0,0,0,0|1,0,1]=4 277 B5R0.3 CNC(=O)CBr SY106596 [1,1,0,0,0,0|2,0,0]=4 278 B5R0.3 CNC(=O)CCl SY003250 [1,1,0,0,0,0|2,0,0]=4 279 B5R0.3 CNC(=O)CN SY024913 [1,1,0,0,0,0|2,0,0]=4 280 B5R0.3 CNC(=O)CN SY066423 [1,1,0,0,0,0|2,0,0]=4 281 B5R0.3 CNC(=O)NC SY004507 [1,1,0,0,0,0|2,0,0]=4 282 B5R0.3 CNC(C)C#N SY019549 [1,1,0,0,0,0|1,0,1]=4 283 B5R0.3 CNC(C)CO SY082195 [1,1,0,0,0,0|0,0,1]=3 284 B5R0.3 COC(=O)CN SY001589 [1,1,0,0,0,0|1,0,0]=3 285 B5R0.3 COC(=O)CO SY003097 [1,1,0,0,0,0|1,0,0]=3 286 B5R0.3 COC(C)CBr SY298794 [1,1,0,0,0,0|1,0,1]=4 287 B5R0.3 CO[C@@H](C)CN SY114788 [1,1,0,0,0,0|1,0,1]=4 288 B5R0.3 C\C(=C/I)CO SY270524 [1,1,0,0,0,0|1,0,1]=4 289 B5R0.3 C\C(=C\I)CI SY248780 [1,1,0,0,0,0|1,0,1]=4 290 B5R0.3 NCC(F)CO SY260924 [1,1,0,0,0,0|1,0,1]=4 291 B5R0.3 NC[C@@H](O)CO SY008127 [1,1,0,0,0,0|1,0,1]=4 292 B5R0.3 NNC(=O)CO SY059283 [1,1,0,0,0,0|2,0,0]=4 293 B5R0.3 O=C(CO)CO SY038299 [1,1,0,0,0,0|1,0,0]=3 294 B5R0.3 O=CC(Br)C=O SY002049 [1,1,0,0,0,0|1,0,1]=4 295 B5R0.4 CC(C)(Br)C=O SY251082 [1,1,0,0,0,0|0,0,0]=2 296 B5R0.4 CC(C)(C)CCl SY048171 [1,1,0,0,0,0|1,0,1]=4 297 B5R0.4 CC(C)(C)NO SY036171 [1,1,0,0,0,0|1,0,0]=3 298 B5R0.4 CC(C)(C)ON SY025901 [1,1,0,0,0,0|2,0,0]=4 299 B5R0.4 CC(C)(F)CBr SY027377 [1,1,0,0,0,0|1,0,1]=4 300 B5R0.4 CC(C)(F)CI SY028245 [1,1,0,0,0,0|1,0,1]=4 301 B5R0.4 CC(C)(F)CO SY029466 [1,1,0,0,0,0|0,0,1]=3 302 B5R0.4 CC(C)(N)C#N SY046540 [1,1,0,0,0,0|1,0,1]=4 303 B5R0.4 CC(C)(O)CBr SY236333 [1,1,0,0,0,0|1,0,1]=4 304 B5R0.4 CC(C)(O)CN SY022204 [1,1,0,0,0,0|1,0,1]=4 305 B5R0.4 CC(C)(O)CO SY107922 [1,1,0,0,0,0|0,0,1]=3 306 B5R0.4 CC(F)(F)CO SY029658 [1,1,0,0,0,0|1,0,1]=4 307 B5R0.4 CCS(=O)(=O)O SY036762 [1,1,0,0,0,0|1,0,0]=3 308 B5R0.4 CCS(N)(=O)=O SY016774 [1,1,0,0,0,0|1,0,1]=4 309 B5R0.4 NCP(=O)(O)O SY011283 [1,1,0,0,0,0|2,0,0]=4 310 B7R0.2 C=CC(=O)NC(C)C SY010883 [0,1,0,0,0,1|1,0,0]=3 311 B7R0.2 CC(C)CC(N)CO SY030475 [0,1,0,0,0,1|1,0,1]=4 312 B7R0.2 CC(C)C[C@@H](N)CO SY030474 [0,1,0,0,0,1|1,0,1]=4 313 B7R0.2 CC(C)C[C@H](N)CO SY014112 [0,1,0,0,0,1|1,0,1]=4 314 B7R0.2 CC(C)NC(=O)CBr SY030482 [0,1,0,0,0,1|1,0,0]=3 315 B7R0.2 CC(C)NC(=O)CCl SY028776 [0,1,0,0,0,1|1,0,0]=3 316 B7R0.2 CC(C)OC(=O)CO SY022067 [0,1,0,0,0,1|0,0,0]=2 317 B7R0.2 CC(CCl)CC(=O)Cl SY027797 [0,1,0,0,0,1|1,0,0]=3 318 B7R0.2 CCC(C)CC(=O)Cl SY265619 [0,1,0,0,0,1|1,0,0]=3 319 B7R0.2 CN(C)\C=C(/Br)C=O SY246618 [0,1,0,0,0,1|2,0,0]=4 320 B7R0.2 CN(C=O)CC(=O)O SY224496 [0,1,0,0,0,1|1,0,1]=4 321 B7R0.2 COC(=O)CC(=O)O SY046546 [0,1,0,0,0,1|1,0,1]=4 322 B7R0.2 COC(=O)C[C@@H](C)N SY024605 [0,1,0,0,0,1|1,0,0]=3 323 B7R0.2 COC(=O)C[C@@H](C)N SY024610 [0,1,0,0,0,1|1,0,0]=3 324 B7R0.2 COC(=O)C[C@@H](C)O SY018984 [0,1,0,0,0,1|1,0,0]=3 325 B7R0.2 COC(=O)C[C@H](C)N SY212047 [0,1,0,0,0,1|1,0,0]=3 326 B7R0.2 COC(=O)C[C@H](C)O SY018985 [0,1,0,0,0,1|1,0,0]=3 327 B7R0.2 O=C([O-])CC(O)CO SY296011 [0,1,0,0,0,1|1,0,1]=4 328 B7R0.2 O=C([O-])C[C@H](O)CO SY293279 [0,1,0,0,0,1|1,0,1]=4 329 B7R0.9 CC(=O)CC(C)(C)N SY009235 [0,1,0,0,0,1|1,0,0]=3 330 B7R0.9 CC(C)(C)CB(O)O SY066938 [0,1,0,0,0,1|1,0,1]=4 331 B7R0.9 CC(C)(C)OC(N)=O SY009584 [0,1,0,0,0,1|1,0,0]=3 332 B7R0.9 CC(C)(N)CC(=O)O SY013584 [0,1,0,0,0,1|0,0,0]=2 333 B7R0.9 CC(C)(N)CC(=O)O SY013645 [0,1,0,0,0,1|0,0,0]=2 334 B7R0.9 CC(C)(O)CC(=O)O SY032937 [0,1,0,0,0,1|0,0,0]=2 335 B7R0.9 CC(C)CS(N)(=O)=O SY182818 [0,1,0,0,0,1|1,0,1]=4 336 B7R0.9 CC(C)NS(=O)(=O)Cl SY018712 [0,1,0,0,0,1|1,0,1]=4 337 B7R0.9 CC(C)NS(N)(=O)=O SY165450 [0,1,0,0,0,1|1,0,1]=4 338 B7R0.9 CC(C)OS(C)(=O)=O SY052242 [0,1,0,0,0,1|1,0,1]=4 339 B7R0.9 CS(=O)(=O)CC(=O)O SY003200 [0,1,0,0,0,1|2,0,0]=4 340 B7R0.16 CC(C)C(=O)C(=O)O SY005235 [0,1,0,0,0,1|0,0,0]=2 341 B7R0.16 CC(C)C(N)C(N)=O SY047906 [0,1,0,0,0,1|1,0,0]=3 342 B7R0.16 CC(C)[C@@H](Br)C(=O)O SY033749 [0,1,0,0,0,1|0,0,0]=2 343 B7R0.16 CC(C)[C@@H](N)C(=O)O SY002593 [0,1,0,0,0,1|0,0,0]=2 344 B7R0.16 CC(C)[C@@H](N)C(N)=O SY024218 [0,1,0,0,0,1|1,0,0]=3 345 B7R0.16 CC(C)[C@@H](O)C(=O)O SY041974 [0,1,0,0,0,1|0,0,0]=2 346 B7R0.16 CC(C)[C@H](N)C(=O)O SY002589 [0,1,0,0,0,1|0,0,0]=2 347 B7R0.16 CC(C)[C@H](N)C(N)=O SY024217 [0,1,0,0,0,1|1,0,0]=3 348 B7R0.16 CN(C)C(=O)C(=O)O SY050473 [0,1,0,0,0,1|1,0,0]=3 349 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O SY026984 [0,1,0,0,0,1|1,0,0]=3 350 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O SY020053 [0,1,0,0,0,1|1,0,0]=3 351 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O SY034086 [0,1,0,0,0,1|2,0,0]=4 352 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O SY018620 [0,1,0,0,0,1|1,0,0]=3 353 B7R0.16 C[C@H](O)[C@H](N)C(=O)O SY024226 [0,1,0,0,0,1|1,0,0]=3 354 B7R0.5 C#CCC(N)C(=O)O SY139497 [0,2,0,0,0,0|1,0,0]=3 355 B7R0.5 C#CC[C@@H](N)C(=O)O SY105090 [0,2,0,0,0,0|1,0,0]=3 356 B7R0.5 C=CCC(C)C(=O)O SY048335 [0,2,0,0,0,0|0,0,0]=2 357 B7R0.5 C=CCC(N)C(=O)O SY052428 [0,2,0,0,0,0|1,0,0]=3 358 B7R0.5 C=CC[C@@H](N)C(=O)O SY064478 [0,2,0,0,0,0|1,0,0]=3 359 B7R0.5 C=CC[C@H](N)C(=O)O SY008709 [0,2,0,0,0,0|1,0,0]=3 360 B7R0.5 CC(=O)C(C)CCBr SY247638 [0,2,0,0,0,0|1,0,0]=3 361 B7R0.5 CC(C)C(=O)CC#N SY004538 [0,2,0,0,0,0|1,0,0]=3 362 B7R0.5 CC(C)C(=O)CCN SY263226 [0,2,0,0,0,0|1,0,0]=3 363 B7R0.5 CC(C)C(=O)OCCl SY033791 [0,2,0,0,0,0|0,0,0]=2 364 B7R0.5 CC(C)C(N)CCO SY015880 [0,2,0,0,0,0|1,0,1]=4 365 B7R0.5 CC(CCCl)C(=O)Cl SY027796 [0,2,0,0,0,0|1,0,0]=3 366 B7R0.5 CC=CC(C)C(=O)O SY254091 [0,2,0,0,0,0|0,0,0]=2 367 B7R0.5 CCCC(N)C(=O)O SY035722 [0,2,0,0,0,0|1,0,0]=3 368 B7R0.5 CCCC(O)C(N)=O SY251045 [0,2,0,0,0,0|2,0,0]=4 369 B7R0.5 CCCN(C)C(=O)Cl SY042518 [0,2,0,0,0,0|2,0,0]=4 370 B7R0.5 CCC[C@@H](N)C(=O)O SY019949 [0,2,0,0,0,0|1,0,0]=3 371 B7R0.5 CCC[C@H](N)C(=O)O SY001938 [0,2,0,0,0,0|1,0,0]=3 372 B7R0.5 CCNC(=O)[C@H](C)N SY297093 [0,2,0,0,0,0|2,0,0]=4 373 B7R0.5 CCNC(=O)[C@H](C)N SY297094 [0,2,0,0,0,0|2,0,0]=4 374 B7R0.5 CCOC(=O)C(=O)O SY257067 [0,2,0,0,0,0|1,0,1]=4 375 B7R0.5 CCOC(=O)C(C)N SY004290 [0,2,0,0,0,0|1,0,0]=3 376 B7R0.5 CCOC(=O)[C@@H](C)N SY021480 [0,2,0,0,0,0|1,0,0]=3 377 B7R0.5 CCOC(=O)[C@@H](C)O SY030456 [0,2,0,0,0,0|1,0,0]=3 378 B7R0.5 CCOC(C)C(=O)O SY040144 [0,2,0,0,0,0|0,0,0]=2 379 B7R0.5 CNCC(=O)N(C)C SY139333 [0,2,0,0,0,0|2,0,0]=4 380 B7R0.5 CNC[C@H](N)C(=O)O SY013432 [0,2,0,0,0,0|1,0,0]=3 381 B7R0.5 COCC(N)C(=O)O SY034134 [0,2,0,0,0,0|1,0,0]=3 382 B7R0.5 COC[C@@H](N)C(=O)O SY023999 [0,2,0,0,0,0|1,0,0]=3 383 B7R0.5 COC[C@H](N)C(=O)O SY114490 [0,2,0,0,0,0|1,0,0]=3 384 B7R0.5 NC(CCO)C(=O)O SY005812 [0,2,0,0,0,0|1,0,0]=3 385 B7R0.5 NCCC(N)C(=O)O SY005642 [0,2,0,0,0,0|1,0,0]=3 386 B7R0.5 NCC[C@@H](N)C(=O)O SY005641 [0,2,0,0,0,0|1,0,0]=3 387 B7R0.5 NCC[C@H](N)C(=O)O SY005640 [0,2,0,0,0,0|1,0,0]=3 388 B7R0.5 NCC[C@H](O)C(=O)O SY008713 [0,2,0,0,0,0|1,0,0]=3 389 B7R0.5 N[C@@H](CCO)C(=O)O SY005811 [0,2,0,0,0,0|1,0,0]=3 390 B7R0.5 N[C@@H](CCS)C(=O)O SY026382 [0,2,0,0,0,0|1,0,0]=3 391 B7R0.5 N[C@H](CCO)C(=O)O SY014844 [0,2,0,0,0,0|1,0,0]=3 392 B7R0.5 [C-]#[N+]CC(=O)N(C)C SY263036 [0,2,0,0,0,0|2,0,0]=4 393 B7R0.10 C=C(CBr)C(=O)OC SY009735 [0,2,0,0,0,0|0,0,2]=4 394 B7R0.10 CCC(=O)N(C)OC SY104588 [0,2,0,0,0,0|2,0,0]=4 395 B7R0.10 CC[C@@H](N)C(=O)OC SY026012 [0,2,0,0,0,0|1,0,0]=3 396 B7R0.10 CC[C@H](C)[C@H](N)CO SY014111 [0,2,0,0,0,0|1,0,1]=4 397 B7R0.10 CC[C@H](N)C(=O)OC SY096587 [0,2,0,0,0,0|1,0,0]=3 398 B7R0.10 COC(=O)C(Br)CO SY246714 [0,2,0,0,0,0|1,0,0]=3 399 B7R0.10 COC(=O)C(C)C=O SY238219 [0,2,0,0,0,0|0,0,1]=3 400 B7R0.10 COC(=O)C(N)CO SY005975 [0,2,0,0,0,0|1,0,0]=3 401 B7R0.10 COC(=O)C(O)CN SY029941 [0,2,0,0,0,0|1,0,0]=3 402 B7R0.10 COC(=O)C(O)CO SY265586 [0,2,0,0,0,0|1,0,0]=3 403 B7R0.10 COC(=O)[C@@H](Br)CO SY246715 [0,2,0,0,0,0|1,0,0]=3 404 B7R0.10 COC(=O)[C@@H](C)CO SY016750 [0,2,0,0,0,0|0,0,0]=2 405 B7R0.10 COC(=O)[C@@H](F)CN SY277955 [0,2,0,0,0,0|1,0,0]=3 406 B7R0.10 COC(=O)[C@@H](N)CO SY005340 [0,2,0,0,0,0|1,0,0]=3 407 B7R0.10 COC(=O)[C@@H](N)CS SY021999 [0,2,0,0,0,0|1,0,0]=3 408 B7R0.10 COC(=O)[C@@H](O)CO SY017442 [0,2,0,0,0,0|1,0,0]=3 409 B7R0.10 COC(=O)[C@H](C)CBr SY059958 [0,2,0,0,0,0|0,0,0]=2 410 B7R0.10 COC(=O)[C@H](C)CO SY031653 [0,2,0,0,0,0|0,0,0]=2 411 B7R0.10 COC(=O)[C@H](N)CO SY008009 [0,2,0,0,0,0|1,0,0]=3 412 B7R0.10 COC(=O)[C@H](N)CS SY076955 [0,2,0,0,0,0|1,0,0]=3 413 B7R0.10 COC(=O)[C@H](O)CO SY116554 [0,2,0,0,0,0|1,0,0]=3 414 B7R0.10 CON(C)C(=O)CCl SY002384 [0,2,0,0,0,0|2,0,0]=4 415 B7R0.10 NNC(=O)C(N)CO SY038029 [0,2,0,0,0,0|2,0,0]=4 416 B7R0.10 [C-]#[N+]C(C)C(=O)OC SY204645 [0,2,0,0,0,0|0,0,1]=3 417 B7R0.13 C=CC(C)(C)C(=O)O SY056888 [0,2,0,0,0,0|0,0,0]=2 418 B7R0.13 CC(=O)C(C)(C)CO SY143436 [0,2,0,0,0,0|1,0,0]=3 419 B7R0.13 CC(C)(C#N)C(=O)O SY042840 [0,2,0,0,0,0|0,0,0]=2 420 B7R0.13 CC(C)(CBr)C(=O)O SY139625 [0,2,0,0,0,0|0,0,0]=2 421 B7R0.13 CC(C)(CCl)C(=O)O SY051586 [0,2,0,0,0,0|0,0,0]=2 422 B7R0.13 CC(C)(CN)C(=O)O SY022797 [0,2,0,0,0,0|0,0,0]=2 423 B7R0.13 CC(C)(CN)C(N)=O SY021307 [0,2,0,0,0,0|1,0,0]=3 424 B7R0.13 CC(C)(CO)C(=O)O SY017233 [0,2,0,0,0,0|0,0,0]=2 425 B7R0.13 CC(N)(CO)C(=O)O SY047210 [0,2,0,0,0,0|0,0,0]=2 426 B7R0.13 CCC(C)(O)C(=O)O SY051605 [0,2,0,0,0,0|0,0,0]=2 427 B7R0.13 CC[C@@](C)(N)C(=O)O SY074815 [0,2,0,0,0,0|0,0,0]=2 428 B7R0.13 COC(C)(C)C(=O)O SY013214 [0,2,0,0,0,0|0,0,0]=2 429 B7R0.13 C[C@@](N)(CO)C(=O)O SY047311 [0,2,0,0,0,0|0,0,0]=2 430 B7R0.13 C[C@](N)(CO)C(=O)O SY047312 [0,2,0,0,0,0|0,0,0]=2 431 B7R0.13 NCC(F)(F)C(=O)O SY014725 [0,2,0,0,0,0|1,0,0]=3 432 B7R0.13 NCC(F)(F)C(=O)O SY029532 [0,2,0,0,0,0|1,0,0]=3 433 B7R0.14 CC(C)(C)C(=N)NO SY172864 [0,2,0,0,0,0|1,0,0]=3 434 B7R0.14 CC(C)(C)C(=O)NN SY011886 [0,2,0,0,0,0|1,0,0]=3 435 B7R0.14 CC(C)(C)C(=O)ON SY264617 [0,2,0,0,0,0|0,0,0]=2 436 B7R0.14 CC(C)(C)[C@@H](N)CO SY101530 [0,2,0,0,0,0|1,0,1]=4 437 B7R0.14 CC(C)(C)[C@H](N)CO SY038947 [0,2,0,0,0,0|1,0,1]=4 438 B7R0.14 CC(C)(O)C(=O)NN SY104245 [0,2,0,0,0,0|1,0,0]=3 439 B7R0.14 CCC(=O)C(C)(C)C SY036048 [0,2,0,0,0,0|1,0,0]=3 440 B7R0.14 CNC(=O)C(C)(C)C SY263071 [0,2,0,0,0,0|1,0,0]=3 441 B7R0.14 COC(=O)C(C)(C)N SY010048 [0,2,0,0,0,0|0,0,0]=2 442 B7R0.14 COC(=O)C(C)(C)N SY031383 [0,2,0,0,0,0|0,0,0]=2 443 B7R0.15 CCC(CC)C(N)=O SY096552 [0,2,0,0,0,0|1,0,0]=3 444 B7R0.15 CCC(OC)C(=O)O SY057653 [0,2,0,0,0,0|0,0,0]=2 445 B7R0.15 CCN(CC)C(C)=O SY037752 [0,2,0,0,0,0|2,0,0]=4 446 B7R0.15 CCN(N=O)C(C)C SY264873 [0,2,0,0,0,0|2,0,0]=4 447 B7R0.15 CN[C@@H](CS)C(=O)O SY237929 [0,2,0,0,0,0|0,0,0]=2 448 B7R0.17 CC(C)(C)C(C)(C)O SY011061 [0,2,0,0,0,0|1,0,1]=4 449 B7R0.17 CC(C)(C)S(N)(=O)=O SY020872 [0,2,0,0,0,0|1,0,1]=4 450 B7R0.17 CC(C)(N)C(C)(C)O SY197296 [0,2,0,0,0,0|1,0,1]=4 451 B7R0.17 CC(C)(O)C(C)(C)O SY001866 [0,2,0,0,0,0|1,0,1]=4 452 B5R1.2 CC1CCN1 SY099118 [1,0,0,1,0,0|2,0,0]=4 453 B5R1.2 CC1CNC1 SY056983 [1,0,0,1,0,0|1,0,1]=4 454 B5R1.2 C[C@@H]1CCN1 SY261901 [1,0,0,1,0,0|2,0,0]=4 455 B5R1.2 C[C@H]1CCN1 SY249704 [1,0,0,1,0,0|2,0,0]=4 456 B5R1.2 ClC1COC1 SY059296 [1,0,0,1,0,0|1,0,1]=4 457 B5R1.2 IC1COC1 SY009160 [1,0,0,1,0,0|1,0,1]=4 458 B5R1.2 NC1COC1 SY009105 [1,0,0,1,0,0|1,0,1]=4 459 B5R1.2 O=C1CNC1 SY027144 [1,0,0,1,0,0|2,0,0]=4 460 B5R1.2 O=C1COC1 SY003915 [1,0,0,1,0,0|2,0,0]=4 461 B5R1.2 OC1COC1 SY002910 [1,0,0,1,0,0|1,0,1]=4 462 B5R1.3 ICC1CC1 SY266775 [1,0,0,1,0,0|1,0,1]=4 463 B5R1.3 NNC1CC1 SY024161 [1,0,0,1,0,0|2,0,0]=4 464 B5R1.3 OC[C@@H]1CO1 SY013955 [1,0,0,1,0,0|1,0,1]=4 465 B5R1.3 OC[C@H]1CO1 SY031944 [1,0,0,1,0,0|1,0,1]=4 466 B5R1.4 C[C@@H]1O[C@H]1C SY224137 [1,0,0,1,0,0|1,0,1]=4 467 B5R1.5 CC1(O)CC1 SY022540 [1,0,0,1,0,0|1,0,1]=4 468 B5R1.5 NC1(O)CC1 SY278292 [1,0,0,1,0,0|1,0,1]=4 469 B5R1.5 O=S1(=O)CC1 SY268817 [1,0,0,1,0,0|1,0,1]=4 470 B7R1.2 CC1CCC(=O)C1 SY003033 [0,0,0,1,0,1|1,0,0]=3 471 B7R1.2 CC1CCC(=O)O1 SY011304 [0,0,0,1,0,1|1,0,0]=3 472 B7R1.2 CC1CNC(=O)C1 SY065050 [0,0,0,1,0,1|1,0,0]=3 473 B7R1.2 CC1COC(=O)N1 SY037847 [0,0,0,1,0,1|0,0,0]=2 474 B7R1.2 C[C@@H]1COC(=O)N1 SY037848 [0,0,0,1,0,1|0,0,0]=2 475 B7R1.2 C[C@@H]1COC(=O)O1 SY008770 [0,0,0,1,0,1|0,0,0]=2 476 B7R1.2 C[C@H]1COC(=O)N1 SY037849 [0,0,0,1,0,1|0,0,0]=2 477 B7R1.2 C[C@H]1COC(=O)O1 SY066861 [0,0,0,1,0,1|0,0,0]=2 478 B7R1.2 N[C@@H]1COC(=O)C1 SY033765 [0,0,0,1,0,1|1,0,0]=3 479 B7R1.2 N[C@H]1COC(=O)C1 SY033771 [0,0,0,1,0,1|1,0,0]=3 480 B7R1.2 O=C1CC(O)CN1 SY031844 [0,0,0,1,0,1|2,0,0]=4 481 B7R1.2 O=C1CCC(O)C1 SY040217 [0,0,0,1,0,1|2,0,0]=4 482 B7R1.2 O=C1COC(=O)C1 SY048546 [0,0,0,1,0,1|1,0,1]=4 483 B7R1.2 O=C1C[C@@H](O)CN1 SY030867 [0,0,0,1,0,1|2,0,0]=4 484 B7R1.2 O=C1C[C@@H](O)CO1 SY109477 [0,0,0,1,0,1|1,0,0]=3 485 B7R1.2 O=C1C[C@H](O)CN1 SY025368 [0,0,0,1,0,1|2,0,0]=4 486 B7R1.2 O=C1C[C@H](O)CO1 SY002401 [0,0,0,1,0,1|1,0,0]=3 487 B7R1.2 O=C1OCC(F)O1 SY017141 [0,0,0,1,0,1|1,0,0]=3 488 B7R1.12 CC1=CC1C(=O)O SY273475 [0,0,0,1,0,1|0,0,2]=4 489 B7R1.12 C[C@H]1C[C@@H]1B(O)O SY297714 [0,0,0,1,0,1|1,0,1]=4 490 B7R1.12 O=C(O)C1CC1F SY073271 [0,0,0,1,0,1|1,0,0]=3 491 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F SY069957 [0,0,0,1,0,1|1,0,0]=3 492 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F SY071317 [0,0,0,1,0,1|1,0,0]=3 493 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I SY263918 [0,0,0,1,0,1|1,0,0]=3 494 B7R1.12 O=C(O)[C@@H]1C[C@H]1F SY071548 [0,0,0,1,0,1|1,0,0]=3 495 B7R1.12 O=C(O)[C@H]1C[C@H]1F SY071316 [0,0,0,1,0,1|1,0,0]=3 496 B7R1.12 O=C(O)[C@H]1C[C@H]1I SY245634 [0,0,0,1,0,1|1,0,0]=3 497 B7R1.16 CC1(O)CC(=O)C1 SY297165 [0,0,0,1,0,1|2,0,0]=4 498 B7R1.20 O=C(Cl)CC1CC1 SY237128 [0,0,0,1,0,1|1,0,0]=3 499 B7R1.20 O=C(Cl)OC1CC1 SY248051 [0,0,0,1,0,1|1,0,0]=3 500 B7R1.4 C=C1CCOC1=O SY013907 [0,1,0,1,0,0|0,0,2]=4 501 B7R1.4 CC1=CCNC1=O SY295114 [0,1,0,1,0,0|1,0,1]=4 502 B7R1.4 CC1CCCC1=O SY045483 [0,1,0,1,0,0|1,0,0]=3 503 B7R1.4 CC1CCOC1=O SY051660 [0,1,0,1,0,0|0,0,0]=2 504 B7R1.4 CC1OCCC1=O SY001818 [0,1,0,1,0,0|1,0,0]=3 505 B7R1.4 CC1SCCC1=O SY003998 [0,1,0,1,0,0|1,0,0]=3 506 B7R1.4 C[C@@H]1CNC[C@@H]1O SY124368 [0,1,0,1,0,0|1,0,1]=4 507 B7R1.4 NC1CCOC1=O SY111957 [0,1,0,1,0,0|1,0,0]=3 508 B7R1.4 NC1CCSC1=O SY038927 [0,1,0,1,0,0|1,1,0]=4 509 B7R1.4 NN1CCOC1=O SY038618 [0,1,0,1,0,0|2,0,0]=4 510 B7R1.4 N[C@@H]1CCNC1=O SY034730 [0,1,0,1,0,0|2,0,0]=4 511 B7R1.4 N[C@@H]1CCOC1=O SY017502 [0,1,0,1,0,0|1,0,0]=3 512 B7R1.4 N[C@@H]1CONC1=O SY005636 [0,1,0,1,0,0|1,0,0]=3 513 B7R1.4 N[C@H]1CCNC1=O SY022467 [0,1,0,1,0,0|2,0,0]=4 514 B7R1.4 N[C@H]1CCOC1=O SY027501 [0,1,0,1,0,0|1,0,0]=3 515 B7R1.4 N[C@H]1CCOC1=O SY030497 [0,1,0,1,0,0|1,0,0]=3 516 B7R1.4 O=C1CCCC1F SY200677 [0,1,0,1,0,0|2,0,0]=4 517 B7R1.4 O=C1NCCC1Br SY067750 [0,1,0,1,0,0|2,0,0]=4 518 B7R1.4 O=C1NCCC1O SY017439 [0,1,0,1,0,0|2,0,0]=4 519 B7R1.4 O=C1NCC[C@@H]1O SY020466 [0,1,0,1,0,0|2,0,0]=4 520 B7R1.4 O=C1OCC=C1Br SY017900 [0,1,0,1,0,0|1,0,1]=4 521 B7R1.4 O=C1OCCC1Br SY001762 [0,1,0,1,0,0|1,0,0]=3 522 B7R1.4 O=C1OCCC1O SY052569 [0,1,0,1,0,0|1,0,0]=3 523 B7R1.4 O=C1OCC[C@@H]1O SY027538 [0,1,0,1,0,0|1,0,0]=3 524 B7R1.17 O=C1CCC1(Br)Br SY283115 [0,1,0,1,0,0|2,0,0]=4 525 B7R1.18 N=C(N)C1CCC1 SY016171 [0,1,0,1,0,0|2,0,0]=4 526 B7R1.18 NC(=O)C1CCC1 SY026669 [0,1,0,1,0,0|1,0,0]=3 527 B7R1.18 NC(=S)C1CCC1 SY139742 [0,1,0,1,0,0|1,1,0]=4 528 B7R1.18 O=C(Cl)N1CCC1 SY268945 [0,1,0,1,0,0|2,0,0]=4 529 B7R1.18 O=C(O)C1CCN1 SY013679 [0,1,0,1,0,0|0,0,0]=2 530 B7R1.18 O=C(O)C1CCO1 SY033341 [0,1,0,1,0,0|0,0,0]=2 531 B7R1.18 O=C(O)C1CNC1 SY002050 [0,1,0,1,0,0|0,0,0]=2 532 B7R1.18 O=C(O)C1COC1 SY008837 [0,1,0,1,0,0|0,0,0]=2 533 B7R1.18 O=C(O)[C@@H]1CCN1 SY004809 [0,1,0,1,0,0|0,0,0]=2 534 B7R1.18 O=C(O)[C@@H]1CCO1 SY269134 [0,1,0,1,0,0|0,0,0]=2 535 B7R1.18 O=C(O)[C@H]1CCN1 SY077312 [0,1,0,1,0,0|0,0,0]=2 536 B7R1.18 O=[N+]([O-])C1CCC1 SY013426 [0,1,0,1,0,0|1,0,1]=4 537 B7R1.19 CC1(B(O)O)CC1 SY282665 [0,1,0,1,0,0|1,0,1]=4 538 B7R1.19 CC1(C(=O)O)CC1 SY003983 [0,1,0,1,0,0|0,0,0]=2 539 B7R1.19 CC1(C(N)=O)CC1 SY096633 [0,1,0,1,0,0|1,0,0]=3 540 B7R1.19 NC1(C(=O)O)CC1 SY002598 [0,1,0,1,0,0|0,0,0]=2 541 B7R1.19 NC1(C(=O)O)CC1 SY002607 [0,1,0,1,0,0|0,0,0]=2 542 B7R1.19 O=C(O)C1(F)CC1 SY058672 [0,1,0,1,0,0|0,0,0]=2 543 B7R1.19 O=C(O)C1(I)CC1 SY265152 [0,1,0,1,0,0|0,0,0]=2 544 B7R1.19 O=C(O)C1(O)CC1 SY097482 [0,1,0,1,0,0|0,0,0]=2 545 B7R1.22 COC(=O)C1CO1 SY103832 [0,1,0,1,0,0|1,0,0]=3 546 B7R1.22 COC(=O)[C@@H]1CO1 SY029486 [0,1,0,1,0,0|1,0,0]=3 547 B7R1.22 COC(=O)[C@H]1CO1 SY029485 [0,1,0,1,0,0|1,0,0]=3 548 B7R1.22 NC(CO)C1CC1 SY285678 [0,1,0,1,0,0|1,0,1]=4 549 B7R1.22 NNC(=O)C1CC1 SY046578 [0,1,0,1,0,0|1,0,0]=3 550 B7R1.22 N\C(=N/O)C1CC1 SY006492 [0,1,0,1,0,0|1,0,0]=3 551 B7R1.23 CC1(C)OC1CBr SY250816 [0,1,0,1,0,0|1,0,1]=4 552 B7R1.26 NS(=O)(=O)C1CC1 SY004893 [0,1,0,1,0,0|1,0,1]=4 553 B7R2.8 OC1C2CC1C2 SY294157 [0,0,0,2,0,0|1,0,1]=4 554 B7R2.1 C1CC1C2CO2 SY143495 [0,0,0,2,0,0|1,0,1]=4 555 B7R0.6 CC(=O)NCC(=O)O SY013515 [0,0,0,0,0,2|1,0,1]=4 556 B7R0.6 CC(=O)OCC(C)O SY272306 [0,0,0,0,0,2|2,0,0]=4 557 B7R0.6 CC(C)CCB(O)O SY024043 [0,0,0,0,0,2|1,0,1]=4 558 B7R0.6 CC(C)CCC(=O)O SY001693 [0,0,0,0,0,2|0,0,0]=2 559 B7R0.6 CC(C)CC[N+](=O)[O-] SY224455 [0,0,0,0,0,2|1,0,1]=4 560 B7R0.6 CC(Cl)CCC(=O)Cl SY027798 [0,0,0,0,0,2|2,0,0]=4 561 B7R0.6 CC(O)CCC(=O)[O-] SY159293 [0,0,0,0,0,2|1,0,1]=4 562 B7R0.6 CN(C)CCC(=O)O SY031864 [0,0,0,0,0,2|1,0,0]=3 563 B7R0.6 C[C@@H](N)CCC(=O)O SY297613 [0,0,0,0,0,2|1,0,0]=3 564 B7R0.6 C[C@H](N)CCC(=O)O SY297612 [0,0,0,0,0,2|1,0,0]=3 565 B7R0.6 O=C(O)CSC(F)F SY172606 [0,0,0,0,0,2|2,0,0]=4