0 B8R1.7 CC(N)C1CCCO1 SBB020137 [0,0,0,0,0,0|3,0,1]=4 1 B8R1.7 N=C(N)C1CCCC1 SBB056275 [0,0,0,0,0,0|3,0,0]=3 2 B8R1.7 N=C(N)N1CCCC1 SBB056159 [0,0,0,0,0,0|4,0,0]=4 3 B8R1.7 NC(=O)C1=NCCN1 SBB013487 [0,0,0,0,0,0|2,0,1]=3 4 B8R1.7 NC(=O)C1CCCN1 SBB004067 [0,0,0,0,0,0|1,0,0]=1 5 B8R1.7 NC(=O)[C@@H]1CCCN1 SBB006531 [0,0,0,0,0,0|1,0,0]=1 6 B8R1.7 O=C(O)C1=CC=CN1 SBB004332 [0,0,0,0,0,0|0,0,4]=4 7 B8R1.7 O=C(O)C1=CN=CN1 SBB004323 [0,0,0,0,0,0|1,0,3]=4 8 B8R1.7 O=C(O)C1=NC=CN1 SBB010014 [0,0,0,0,0,0|1,0,3]=4 9 B8R1.7 O=C(O)C1C=CCN1 SBB053088 [0,0,0,0,0,0|0,0,2]=2 10 B8R1.7 O=C(O)C1CC=CC1 SBB008010 [0,0,0,0,0,0|1,0,2]=3 11 B8R1.7 O=C(O)C1CCCC1 SBB065782 [0,0,0,0,0,0|1,0,0]=1 12 B8R1.7 O=C(O)C1CCCO1 SBB004298 [0,0,0,0,0,0|1,0,0]=1 13 B8R1.7 O=C(O)C1CCNC1 SBB053378 [0,0,0,0,0,0|2,0,0]=2 14 B8R1.7 O=C(O)C1CCNC1 SBB069272 [0,0,0,0,0,0|2,0,0]=2 15 B8R1.7 O=C(O)C1CCOC1 SBB053083 [0,0,0,0,0,0|2,0,0]=2 16 B8R1.7 O=C(O)[C@@H]1CSCN1 SBB015063 [0,0,0,0,0,0|1,0,0]=1 17 B8R1.7 O=C(O)[C@H]1CCCN1 SBB006712 [0,0,0,0,0,0|0,0,0]=0 18 B8R1.7 O=C(O)[C@H]1CCNC1 SBB065825 [0,0,0,0,0,0|2,0,0]=2 19 B8R1.7 OC(=O)C1SCCN1 SBB027340 [0,0,0,0,0,0|1,0,0]=1 20 B7R1.1 BrCC1CCCC1 SBB054968 [1,0,0,0,0,0|2,0,1]=4 21 B7R1.1 BrCC1CCCO1 SBB003909 [1,0,0,0,0,0|2,0,1]=4 22 B7R1.1 ClCC1CCCN1 SBB018633 [1,0,0,0,0,0|1,0,1]=3 23 B7R1.1 ClCC1CCCO1 SBB008957 [1,0,0,0,0,0|2,0,1]=4 24 B7R1.1 N#CC1CCCC1 SBB008886 [1,0,0,0,0,0|2,0,1]=4 25 B7R1.1 NCC1CCCO1 SBB028168 [1,0,0,0,0,0|2,0,1]=4 26 B7R1.1 NNC1CCCC1 SBB301621 [1,0,0,0,0,0|3,0,0]=4 27 B7R1.1 O=CC1CCCC1 SBB069481 [1,0,0,0,0,0|1,0,0]=2 28 B7R1.1 O=CC1CCOC1 SBB052278 [1,0,0,0,0,0|2,0,0]=3 29 B7R1.1 OCC1CCCC1 SBB008516 [1,0,0,0,0,0|1,0,1]=3 30 B7R1.1 OCC1CCCO1 SBB058567 [1,0,0,0,0,0|1,0,1]=3 31 B7R1.1 OCC1CCNC1 SBB046413 [1,0,0,0,0,0|2,0,1]=4 32 B7R1.1 OCC1OCCO1 SBB059646 [1,0,0,0,0,0|2,0,1]=4 33 B7R1.1 OC[C@H]1CCCN1 SBB027252 [1,0,0,0,0,0|0,0,1]=2 34 B7R1.1 ON=C1CCCC1 SBB060393 [1,0,0,0,0,0|2,0,1]=4 35 B9R1.11 COC(=O)C1CCCC1 SBB071502 [0,1,0,0,0,0|1,0,0]=2 36 B9R1.11 COC(=O)C1CCCN1 SBB046302 [0,1,0,0,0,0|0,0,0]=1 37 B9R1.11 COC(=O)C1CCCN1 SBB054027 [0,1,0,0,0,0|0,0,0]=1 38 B9R1.11 COC(=O)[C@@H]1CCCN1 SBB003904 [0,1,0,0,0,0|0,0,0]=1 39 B9R1.11 NNC(=O)C1CCCC1 SBB046301 [0,1,0,0,0,0|2,0,0]=3 40 B9R1.11 O=C(CCl)N1CCCC1 SBB005370 [0,1,0,0,0,0|3,0,0]=4 41 B9R1.19 FC(F)(F)C1CCCN1 SBB086053 [0,1,0,0,0,0|2,0,1]=4 42 B9R1.19 O=S(=O)(Cl)C1CCCC1 SBB061213 [0,1,0,0,0,0|2,0,1]=4 43 B9R1.35 CC1=NOC(C(=O)O)C1 SBB050121 [0,1,0,0,0,0|2,0,1]=4 44 B9R1.35 O=C(O)[C@@H]1CSC(=S)N1 SBB053161 [0,1,0,0,0,0|1,0,1]=3 45 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 SBB004222 [0,1,0,0,0,0|0,0,0]=1 46 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 SBB053386 [0,1,0,0,0,0|0,0,0]=1 47 B9R1.35 O=C1CCC(C(=O)O)C1 SBB069114 [0,1,0,0,0,0|1,0,1]=3 48 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 SBB004232 [0,1,0,0,0,0|0,0,1]=2 49 B9R1.35 O=C1N[C@H](C(=O)O)CS1 SBB004097 [0,1,0,0,0,0|1,0,1]=3 50 B9R1.41 CC(=O)C1CCOC1=O SBB040834 [0,1,0,0,0,0|3,0,0]=4 51 B9R1.41 CC(=O)N1CCCC1=O SBB007922 [0,1,0,0,0,0|3,0,0]=4 52 B9R1.41 CN1CCCC1C(=O)O SBB108828 [0,1,0,0,0,0|0,0,0]=1 53 B9R1.163 CC1(C(=O)O)CCCO1 SBB012745 [0,1,0,0,0,0|1,0,0]=2 54 B9R1.163 OC(=O)C1(N)CCCC1 SBB004230 [0,1,0,0,0,0|1,0,0]=2 55 B7R0.4 C#CCCCC(=O)O SBB009090 [0,0,1,0,0,0|1,0,1]=3 56 B7R0.4 CCCC#CC(=O)O SBB009091 [0,0,1,0,0,0|1,0,1]=3 57 B7R0.4 CCCCCC(=O)Cl SBB060011 [0,0,1,0,0,0|2,0,0]=3 58 B7R0.4 CCCCCC(=O)O SBB053586 [0,0,1,0,0,0|1,0,0]=2 59 B7R0.4 CCCCCC(C)=O SBB061125 [0,0,1,0,0,0|2,0,0]=3 60 B7R0.4 CCCCCC(N)=O SBB061056 [0,0,1,0,0,0|2,0,0]=3 61 B7R0.4 CCCCOC(N)=O SBB060819 [0,0,1,0,0,0|3,0,0]=4 62 B7R0.4 CCCOCC(C)O SBB061007 [0,0,1,0,0,0|2,0,1]=4 63 B7R0.4 CCC\C=C\C(=O)O SBB009088 [0,0,1,0,0,0|1,0,1]=3 64 B7R0.4 CCOCCC(=O)O SBB053607 [0,0,1,0,0,0|2,0,0]=3 65 B7R0.4 CN(C)CCCCN SBB008514 [0,0,1,0,0,0|3,0,0]=4 66 B7R0.4 NCCCCC(=O)O SBB061559 [0,0,1,0,0,0|0,0,0]=1 67 B7R0.4 O=C(O)CCCCBr SBB061343 [0,0,1,0,0,0|1,0,0]=2 68 B7R0.4 O=C(O)CCCCCl SBB061215 [0,0,1,0,0,0|1,0,0]=2 69 B7R0.4 OC(=O)C\C=C/CC SBB006610 [0,0,1,0,0,0|1,0,1]=3 70 B7R0.5 CC(NC=O)C(=O)O SBB047145 [0,0,1,0,0,0|1,0,1]=3 71 B7R0.5 CCCC(Br)C(=O)O SBB065976 [0,0,1,0,0,0|1,0,0]=2 72 B7R0.5 CCCC(C)C(=O)O SBB065915 [0,0,1,0,0,0|1,0,0]=2 73 B7R0.5 CCCC(C)C(C)O SBB061491 [0,0,1,0,0,0|2,0,1]=4 74 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [0,0,1,0,0,0|0,0,0]=1 75 B7R0.5 CC\C=C(/C)C(=O)O SBB069108 [0,0,1,0,0,0|1,0,1]=3 76 B7R0.5 CSC[C@H](N)C(=O)O SBB066379 [0,0,1,0,0,0|1,0,0]=2 77 B7R0.5 NC(CCO)C(=O)O SBB065734 [0,0,1,0,0,0|1,0,0]=2 78 B7R0.5 NC(CCS)C(=O)O SBB065757 [0,0,1,0,0,0|1,0,0]=2 79 B7R0.5 NCCC(N)C(=O)O SBB053580 [0,0,1,0,0,0|1,0,0]=2 80 B7R0.5 NCCC(N)C(=O)O SBB066000 [0,0,1,0,0,0|1,0,0]=2 81 B7R0.5 NCCC(O)C(=O)O SBB066010 [0,0,1,0,0,0|2,0,0]=3 82 B7R0.5 NCC[C@H](N)C(=O)O SBB003640 [0,0,1,0,0,0|1,0,0]=2 83 B7R0.5 OC(=O)[C@H](CC=C)N SBB006743 [0,0,1,0,0,0|0,0,2]=3 84 B7R0.15 CCC(CC)C(=O)O SBB061341 [0,0,1,0,0,0|1,0,0]=2 85 B7R0.15 CCC(OC)C(N)=O SBB116762 [0,0,1,0,0,0|2,0,0]=3 86 B7R0.15 CCN(CC)C(=O)Cl SBB061734 [0,0,1,0,0,0|3,0,0]=4 87 B7R0.15 CNC(CS)C(=O)O SBB053575 [0,0,1,0,0,0|1,0,0]=2 88 B7R0.15 COC(OC)C(C)=O SBB060142 [0,0,1,0,0,0|3,0,0]=4 89 B7R0.15 O=C(O)C(CBr)CBr SBB069082 [0,0,1,0,0,0|3,0,0]=4 90 B9R2.39 O=C1CC2CCC1C2 SBB072159 [0,0,0,1,0,0|2,0,0]=3 91 B9R2.39 [C@@H]12C=C[C@@H](C1)NC2=O SBB056352 [0,0,0,1,0,0|2,0,1]=4 92 B7R1.18 NC(=O)C1CCC1 SBB111823 [0,0,0,0,1,0|1,0,0]=2 93 B7R1.18 O=C(Cl)C1CCC1 SBB007882 [0,0,0,0,1,0|1,0,0]=2 94 B7R1.18 O=C(O)C1CCC1 SBB053465 [0,0,0,0,1,0|0,0,0]=1 95 B7R1.18 O=C(O)C1CCN1 SBB053470 [0,0,0,0,1,0|0,0,0]=1 96 B7R1.18 O=C(O)C1CNC1 SBB027353 [0,0,0,0,1,0|1,0,0]=2 97 B7R1.18 O=C(O)[C@@H]1CCN1 SBB004365 [0,0,0,0,1,0|0,0,0]=1 98 B9R1.6 CC(=O)C1CCOCC1 SBB055952 [0,0,0,0,0,1|2,0,0]=3 99 B9R1.6 CC(=O)N1CCNCC1 SBB027339 [0,0,0,0,0,1|3,0,0]=4 100 B9R1.6 NC(=O)C1CC=CCC1 SBB056263 [0,0,0,0,0,1|2,0,1]=4 101 B9R1.6 NC(=O)C1CCCCC1 SBB008414 [0,0,0,0,0,1|2,0,0]=3 102 B9R1.6 NC(=O)C1CCCCN1 SBB085724 [0,0,0,0,0,1|1,0,0]=2 103 B9R1.6 NC(=O)C1CCCNC1 SBB004239 [0,0,0,0,0,1|1,0,0]=2 104 B9R1.6 NC(=O)C1CCCOC1 SBB047762 [0,0,0,0,0,1|2,0,0]=3 105 B9R1.6 NC(=O)C1CCNCC1 SBB004237 [0,0,0,0,0,1|2,0,0]=3 106 B9R1.6 NC(=O)C1CCOCC1 SBB055946 [0,0,0,0,0,1|2,0,0]=3 107 B9R1.6 NC(=O)C1CNCCN1 SBB056122 [0,0,0,0,0,1|1,0,0]=2 108 B9R1.6 NC(=O)N1CCNCC1 SBB010258 [0,0,0,0,0,1|3,0,0]=4 109 B9R1.6 NC(=O)N1CCNCC1 SBB087950 [0,0,0,0,0,1|3,0,0]=4 110 B9R1.6 O=C(Cl)C1CC=CCC1 SBB053674 [0,0,0,0,0,1|2,0,1]=4 111 B9R1.6 O=C(Cl)C1CCCCC1 SBB040626 [0,0,0,0,0,1|2,0,0]=3 112 B9R1.6 O=C(Cl)C1CCOCC1 SBB062712 [0,0,0,0,0,1|2,0,0]=3 113 B9R1.6 O=C(Cl)N1CCOCC1 SBB061723 [0,0,0,0,0,1|3,0,0]=4 114 B9R1.6 O=C(O)C1CCCCC1 SBB008550 [0,0,0,0,0,1|1,0,0]=2 115 B9R1.6 O=C(O)C1CCCCO1 SBB027215 [0,0,0,0,0,1|1,0,0]=2 116 B9R1.6 O=C(O)C1CCCNC1 SBB027313 [0,0,0,0,0,1|0,0,0]=1 117 B9R1.6 O=C(O)C1CCCOC1 SBB014997 [0,0,0,0,0,1|1,0,0]=2 118 B9R1.6 O=C(O)C1CCNCC1 SBB003906 [0,0,0,0,0,1|1,0,0]=2 119 B9R1.6 O=C(O)C1CCNCC1 SBB004231 [0,0,0,0,0,1|1,0,0]=2 120 B9R1.6 O=C(O)C1CCOCC1 SBB027643 [0,0,0,0,0,1|1,0,0]=2 121 B9R1.6 O=C(O)C1CCSCC1 SBB053436 [0,0,0,0,0,1|1,0,0]=2 122 B9R1.6 O=C(O)C1CCSCN1 SBB014841 [0,0,0,0,0,1|0,0,0]=1 123 B9R1.6 O=C(O)C1CNCCO1 SBB053358 [0,0,0,0,0,1|1,0,0]=2 124 B9R1.6 O=C(O)C1CNCCS1 SBB053351 [0,0,0,0,0,1|1,0,0]=2 125 B9R1.6 O=C(O)C1CSCCN1 SBB053350 [0,0,0,0,0,1|0,0,0]=1 126 B9R1.6 O=C(O)[C@@H]1CCCCN1 SBB006732 [0,0,0,0,0,1|0,0,0]=1 127 B9R1.6 OB(O)C1CCCCC1 SBB052596 [0,0,0,0,0,1|2,0,1]=4 128 B9R1.6 OC(=O)C1=CCCCC1 SBB006589 [0,0,0,0,0,1|1,0,1]=3 129 B9R1.6 OC(=O)C1CC=CCC1 SBB006583 [0,0,0,0,0,1|1,0,1]=3 130 B9R1.6 OC(=O)C1CNCCN1 SBB004226 [0,0,0,0,0,1|0,0,0]=1 131 B9R1.13 CC(=O)CC1CCCC1 SBB008343 [0,0,0,0,0,1|2,0,0]=3 132 B9R1.13 CC(=O)OC1CCCC1 SBB060737 [0,0,0,0,0,1|2,0,0]=3 133 B9R1.13 O=C(Cl)CC1CCCC1 SBB116687 [0,0,0,0,0,1|2,0,0]=3 134 B9R1.13 O=C(Cl)OC1CCCC1 SBB056243 [0,0,0,0,0,1|2,0,0]=3 135 B9R1.13 O=C(O)CC1CCCC1 SBB080711 [0,0,0,0,0,1|1,0,0]=2 136 B9R1.13 O=C(O)CC1CCCO1 SBB002788 [0,0,0,0,0,1|1,0,0]=2 137 B9R1.13 O=C(O)CN1CCCC1 SBB017909 [0,0,0,0,0,1|2,0,0]=3 138 B9R1.13 O=C(O)C[C@@H]1CCCN1 SBB066746 [0,0,0,0,0,1|0,0,0]=1 139 B6R0.4 C#CCCC(=O)O SBB009121 [1,0,1,0,0,0|0,0,2]=4 140 B6R0.4 C=CCCC(=O)O SBB061214 [1,0,1,0,0,0|0,0,2]=4 141 B6R0.4 CC(=O)NCCCl SBB008165 [1,0,1,0,0,0|2,0,0]=4 142 B6R0.4 CC(=O)NCCN SBB028176 [1,0,1,0,0,0|2,0,0]=4 143 B6R0.4 CC(=O)NCCO SBB007954 [1,0,1,0,0,0|2,0,0]=4 144 B6R0.4 CCCCC(=O)O SBB053585 [1,0,1,0,0,0|0,0,0]=2 145 B6R0.4 CCCCC(C)=O SBB061262 [1,0,1,0,0,0|1,0,0]=3 146 B6R0.4 CCCCC(C)O SBB061290 [1,0,1,0,0,0|1,0,1]=4 147 B6R0.4 CCCCC(N)=O SBB028169 [1,0,1,0,0,0|1,0,0]=3 148 B6R0.4 CCCNC(N)=O SBB028174 [1,0,1,0,0,0|1,0,0]=3 149 B6R0.4 CCCOC(C)=O SBB060305 [1,0,1,0,0,0|2,0,0]=4 150 B6R0.4 CCCOC(N)=O SBB000036 [1,0,1,0,0,0|2,0,0]=4 151 B6R0.4 CCOCC(=O)O SBB069120 [1,0,1,0,0,0|1,0,0]=3 152 B6R0.4 CCSCC(=O)O SBB047288 [1,0,1,0,0,0|1,0,0]=3 153 B6R0.4 CC\C=C\C(=O)O SBB061994 [1,0,1,0,0,0|0,0,2]=4 154 B6R0.4 CNCCC(N)=O SBB080375 [1,0,1,0,0,0|2,0,0]=4 155 B6R0.4 NCCCC(=O)O SBB028179 [1,0,1,0,0,0|0,0,0]=2 156 B6R0.4 O=C(Cl)CCCCl SBB060894 [1,0,1,0,0,0|2,0,0]=4 157 B6R0.4 O=C(O)CCCBr SBB065986 [1,0,1,0,0,0|1,0,0]=3 158 B6R0.6 C=CCCCCBr SBB054740 [1,0,1,0,0,0|2,0,0]=4 159 B6R0.6 C=CCCCCC SBB059882 [1,0,1,0,0,0|2,0,0]=4 160 B6R0.6 CCCCCCN SBB059984 [1,0,1,0,0,0|1,0,1]=4 161 B6R0.6 CCCCCCO SBB059899 [1,0,1,0,0,0|1,0,1]=4 162 B6R0.6 CCCCNC=O SBB060026 [1,0,1,0,0,0|2,0,0]=4 163 B6R0.6 CCCCOC=O SBB060300 [1,0,1,0,0,0|2,0,0]=4 164 B6R0.6 CCCNCCC SBB059762 [1,0,1,0,0,0|1,0,1]=4 165 B6R0.6 CCCOCCO SBB061379 [1,0,1,0,0,0|1,0,1]=4 166 B6R0.6 CCCSCCO SBB058605 [1,0,1,0,0,0|1,0,1]=4 167 B6R0.6 CCC\C=C\C=O SBB067097 [1,0,1,0,0,0|1,0,1]=4 168 B6R0.6 NCCCCCN SBB079706 [1,0,1,0,0,0|1,0,1]=4 169 B6R0.6 NCCNCCO SBB028183 [1,0,1,0,0,0|1,0,1]=4 170 B6R0.6 NCCOCCO SBB060906 [1,0,1,0,0,0|1,0,1]=4 171 B6R0.6 NCCSCCO SBB056468 [1,0,1,0,0,0|1,0,1]=4 172 B6R0.6 OCCNCCO SBB059779 [1,0,1,0,0,0|1,0,1]=4 173 B6R0.1 CCCC(C)CO SBB061282 [1,0,1,0,0,0|1,0,1]=4 174 B6R0.1 CCC\C(N)=N/O SBB028173 [1,0,1,0,0,0|1,0,1]=4 175 B6R0.1 CCNC(C)CO SBB046531 [1,0,1,0,0,0|0,0,1]=3 176 B6R0.3 CC(CN)C(=O)O SBB061656 [1,0,1,0,0,0|1,0,0]=3 177 B6R0.3 CCC(Br)C(=O)O SBB040791 [1,0,1,0,0,0|1,0,0]=3 178 B6R0.3 CCC(N)C(N)=O SBB017505 [1,0,1,0,0,0|1,0,0]=3 179 B6R0.3 CC[C@H](N)C(=O)O SBB053588 [1,0,1,0,0,0|0,0,0]=2 180 B6R0.3 CN[C@@H](C)C(=O)O SBB069105 [1,0,1,0,0,0|0,0,0]=2 181 B6R0.3 CN[C@@H](C)C(=O)O SBB069106 [1,0,1,0,0,0|0,0,0]=2 182 B6R0.3 C\C=C(\C)C(=O)O SBB071598 [1,0,1,0,0,0|0,0,2]=4 183 B6R0.3 NC(=O)C(N)CO SBB004161 [1,0,1,0,0,0|2,0,0]=4 184 B6R0.3 NC(CO)C(=O)O SBB061655 [1,0,1,0,0,0|1,0,0]=3 185 B6R0.3 NCC(N)C(=O)O SBB060844 [1,0,1,0,0,0|1,0,0]=3 186 B6R0.3 NC[C@H](O)C(=O)O SBB062829 [1,0,1,0,0,0|2,0,0]=4 187 B6R0.3 O=C(O)C(Br)CBr SBB068302 [1,0,1,0,0,0|2,0,0]=4 188 B6R0.3 O=C(O)C(O)CCl SBB072606 [1,0,1,0,0,0|2,0,0]=4 189 B6R0.3 OC(=O)[C@@H](CN)N SBB005812 [1,0,1,0,0,0|1,0,0]=3 190 B6R0.9 CCC(C=O)CC SBB059875 [1,0,1,0,0,0|1,0,0]=3 191 B6R0.9 CCC(CC)CO SBB059900 [1,0,1,0,0,0|1,0,1]=4 192 B6R0.9 CCN(C=O)CC SBB056822 [1,0,1,0,0,0|2,0,0]=4 193 B6R1.2 BrC1CCCC1 SBB040823 [2,0,0,0,0,0|2,0,0]=4 194 B6R1.2 NC1CCCC1 SBB040467 [2,0,0,0,0,0|2,0,0]=4 195 B6R1.2 O=C1CCCC1 SBB040835 [2,0,0,0,0,0|1,0,1]=4 196 B6R1.2 O=C1CCCN1 SBB060296 [2,0,0,0,0,0|0,0,1]=3 197 B6R1.2 O=C1CCNN1 SBB007977 [2,0,0,0,0,0|1,0,1]=4 198 B6R1.2 OC1CCNC1 SBB056152 [2,0,0,0,0,0|2,0,0]=4 199 B6R1.2 O[C@H]1CCNC1 SBB004272 [2,0,0,0,0,0|2,0,0]=4 200 B6R1.2 O[C@H]1CCNC1 SBB027336 [2,0,0,0,0,0|2,0,0]=4 201 B6R1.2 O[C@H]1CCOC1 SBB062959 [2,0,0,0,0,0|2,0,0]=4 202 B8R0.5 CCCC(C)CC(=O)O SBB061321 [0,1,1,0,0,0|1,0,0]=3 203 B8R0.5 CCOC(=O)CC(=O)O SBB066094 [0,1,1,0,0,0|2,0,0]=4 204 B8R0.6 CCCC#CC(=O)OC SBB069575 [0,1,1,0,0,0|1,0,1]=4 205 B8R0.6 CCCCCC(=O)CC SBB060388 [0,1,1,0,0,0|2,0,0]=4 206 B8R0.6 CCCCCC(=O)NN SBB021010 [0,1,1,0,0,0|2,0,0]=4 207 B8R0.6 CCCCCC(=O)NO SBB008093 [0,1,1,0,0,0|1,0,0]=3 208 B8R0.6 CCCCCC(=O)OC SBB060591 [0,1,1,0,0,0|1,0,0]=3 209 B8R0.6 COC(=O)CCCCBr SBB070759 [0,1,1,0,0,0|1,0,0]=3 210 B8R0.7 C#CCCCCC(=O)O SBB008797 [0,1,1,0,0,0|1,0,0]=3 211 B8R0.7 CC(=O)OCCCCCl SBB059334 [0,1,1,0,0,0|2,0,0]=4 212 B8R0.7 CCCCCCC(=O)Cl SBB060012 [0,1,1,0,0,0|2,0,0]=4 213 B8R0.7 CCCCCCC(=O)O SBB053587 [0,1,1,0,0,0|1,0,0]=3 214 B8R0.7 CCCCCCC(C)=O SBB060387 [0,1,1,0,0,0|2,0,0]=4 215 B8R0.7 CCCCCOC(C)=O SBB060027 [0,1,1,0,0,0|2,0,0]=4 216 B8R0.7 CCCCNCC(C)O SBB059782 [0,1,1,0,0,0|1,0,1]=4 217 B8R0.7 CCCCSCC(=O)O SBB061205 [0,1,1,0,0,0|1,0,0]=3 218 B8R0.7 CCCNCCC(N)=O SBB116773 [0,1,1,0,0,0|1,0,0]=3 219 B8R0.7 COCCOCC(=O)O SBB008497 [0,1,1,0,0,0|1,0,0]=3 220 B8R0.7 N#CCCNCC(=O)O SBB005852 [0,1,1,0,0,0|0,0,1]=3 221 B8R0.7 NC(=O)CCNCCO SBB116776 [0,1,1,0,0,0|2,0,0]=4 222 B8R0.7 NCCCCCC(=O)O SBB015068 [0,1,1,0,0,0|0,0,0]=2 223 B8R0.7 O=C(O)CCCCCBr SBB065783 [0,1,1,0,0,0|1,0,0]=3 224 B8R0.7 O=C(O)CCNCCO SBB079386 [0,1,1,0,0,0|1,0,0]=3 225 B8R0.8 CCCCC(Br)C(=O)O SBB069524 [0,1,1,0,0,0|1,0,0]=3 226 B8R0.8 CCCCC(C)C(=O)O SBB072714 [0,1,1,0,0,0|1,0,0]=3 227 B8R0.8 CCCCC(N)C(C)=O SBB014561 [0,1,1,0,0,0|2,0,0]=4 228 B8R0.8 CCCC[C@H](N)C(=O)O SBB065920 [0,1,1,0,0,0|1,0,0]=3 229 B8R0.8 NCCCC(N)C(=O)O SBB047988 [0,1,1,0,0,0|0,0,0]=2 230 B8R0.8 OC(=O)C(C)CCCCl SBB004068 [0,1,1,0,0,0|1,0,0]=3 231 B8R0.8 OC(=O)[C@@H](CCSC)N SBB006710 [0,1,1,0,0,0|2,0,0]=4 232 B8R0.8 [NH3+]CCCC(N)C(=O)O SBB061681 [0,1,1,0,0,0|0,0,1]=3 233 B8R0.9 CCC(=O)CCC(=O)O SBB072628 [0,1,1,0,0,0|1,0,1]=4 234 B8R0.9 NCC(=O)CCC(=O)O SBB003880 [0,1,1,0,0,0|0,0,1]=3 235 B8R0.9 NCC(=O)CCC(=O)O SBB071696 [0,1,1,0,0,0|0,0,1]=3 236 B8R0.9 NCC(=O)NCC(=O)O SBB067231 [0,1,1,0,0,0|1,0,1]=4 237 B8R0.28 CC(C)CCCC(=O)O SBB072713 [0,1,1,0,0,0|1,0,0]=3 238 B8R0.28 CC(O)CNCC(C)O SBB058768 [0,1,1,0,0,0|1,0,1]=4 239 B8R0.28 N=C(N)SCCC(=O)O SBB065969 [0,1,1,0,0,0|1,0,1]=4 240 B8R0.28 NC(=O)COCC(=O)O SBB046438 [0,1,1,0,0,0|1,0,1]=4 241 B8R0.28 O=C(O)CCCC(=O)O SBB060277 [0,1,1,0,0,0|1,0,1]=4 242 B8R0.28 O=C(O)CNCC(=O)O SBB028457 [0,1,1,0,0,0|1,0,1]=4 243 B8R0.28 OC(=O)CCCN(C)C SBB005767 [0,1,1,0,0,0|2,0,0]=4 244 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [0,1,1,0,0,0|2,0,0]=4 245 B8R0.2 CCC(C)C(Br)C(=O)O SBB069132 [0,1,1,0,0,0|1,0,0]=3 246 B8R0.2 [C@H](C)(CC)[C@H](N)C(=O)O SBB037854 [0,1,1,0,0,0|0,0,0]=2 247 B8R0.3 CCOC(C)C(=O)NN SBB080048 [0,1,1,0,0,0|2,0,0]=4 248 B8R0.3 COC(=O)C(C)CCCl SBB054131 [0,1,1,0,0,0|2,0,0]=4 249 B8R0.3 COC(=O)[C@@H](N)CSC SBB080950 [0,1,1,0,0,0|1,0,0]=3 250 B8R0.12 CCCC(C)(C)C(=O)O SBB007765 [0,1,1,0,0,0|1,0,0]=3 251 B8R0.15 CCOC(CC)C(N)=O SBB116764 [0,1,1,0,0,0|2,0,0]=4 252 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,1,1,0,0,0|1,0,1]=4 253 B8R0.23 CC(=O)NC(C)C(=O)O SBB000064 [0,1,1,0,0,0|0,0,1]=3 254 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,1,1,0,0,0|1,0,0]=3 255 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,1,1,0,0,0|1,0,0]=3 256 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,1,1,0,0,0|0,0,0]=2 257 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,1,1,0,0,0|1,0,0]=3 258 B8R0.23 CC(C)OC(C)C(=O)[O-] SBB080489 [0,1,1,0,0,0|1,0,1]=4 259 B8R0.23 NC(=O)CC(N)C(=O)O SBB058664 [0,1,1,0,0,0|1,0,1]=4 260 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SBB058629 [0,1,1,0,0,0|1,0,1]=4 261 B8R0.23 NC(CC(=O)O)C(=O)O SBB015070 [0,1,1,0,0,0|1,0,1]=4 262 B8R0.18 CNC(C(C)=O)C(C)C SBB002847 [0,1,1,0,0,0|1,0,0]=3 263 B8R0.20 CCC(OC)C(=O)NN SBB080166 [0,1,1,0,0,0|2,0,0]=4 264 B8R1.1 OCC1CC(O)CN1 SBB014445 [1,1,0,0,0,0|0,0,1]=3 265 B8R1.1 OC[C@@H]1CCC(=O)N1 SBB004302 [1,1,0,0,0,0|0,0,2]=4 266 B8R1.8 C=CCC1CCCC1 SBB008872 [1,1,0,0,0,0|2,0,0]=4 267 B8R1.8 COC[C@@H]1CCCN1 SBB006442 [1,1,0,0,0,0|0,0,1]=3 268 B8R1.8 O=C=NC1CCCC1 SBB046723 [1,1,0,0,0,0|1,0,1]=4 269 B8R1.8 OCCC1CCCC1 SBB008459 [1,1,0,0,0,0|1,0,1]=4 270 B8R1.11 CN1CCCC1CO SBB108833 [1,1,0,0,0,0|0,0,1]=3 271 B8R1.23 C=C1CC(C(=O)O)C1 SBB053430 [0,1,0,0,1,0|0,0,1]=3 272 B8R1.23 O=C1CC(C(=O)O)C1 SBB053464 [0,1,0,0,1,0|0,0,1]=3 273 B8R1.38 COC(=O)C1CCC1 SBB071501 [0,1,0,0,1,0|0,0,0]=2 274 B8R1.38 NNC(=O)C1CCC1 SBB046617 [0,1,0,0,1,0|1,0,0]=3 275 B8R1.78 NC1(C(=O)O)CCC1 SBB050243 [0,1,0,0,1,0|0,0,0]=2 276 B10R1.13 CC1CCC(C(=O)O)CC1 SBB065950 [0,1,0,0,0,1|1,0,0]=3 277 B10R1.13 CN1CCC(C(=O)O)CC1 SBB025225 [0,1,0,0,0,1|1,0,0]=3 278 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 SBB028269 [0,1,0,0,0,1|1,0,0]=3 279 B10R1.13 O=C(O)C1CCC(O)CC1 SBB007787 [0,1,0,0,0,1|1,0,0]=3 280 B10R1.13 O=C1CCC(C(=O)O)=NN1 SBB016624 [0,1,0,0,0,1|0,0,2]=4 281 B10R1.13 O=C1CCC(C(=O)O)CC1 SBB053428 [0,1,0,0,0,1|1,0,0]=3 282 B10R1.15 CNC(=O)C1CCNCC1 SBB056097 [0,1,0,0,0,1|2,0,0]=4 283 B10R1.15 COC(=O)C1=CCCCC1 SBB008621 [0,1,0,0,0,1|1,0,1]=4 284 B10R1.15 COC(=O)C1CC=CCC1 SBB007742 [0,1,0,0,0,1|1,0,1]=4 285 B10R1.15 COC(=O)C1CCCCC1 SBB008423 [0,1,0,0,0,1|1,0,0]=3 286 B10R1.15 COC(=O)C1CCCCN1 SBB079224 [0,1,0,0,0,1|0,0,0]=2 287 B10R1.15 COC(=O)C1CCNCC1 SBB054004 [0,1,0,0,0,1|1,0,0]=3 288 B10R1.15 COC(=O)C1CCNCC1 SBB079418 [0,1,0,0,0,1|1,0,0]=3 289 B10R1.15 NNC(=O)C1CCCCC1 SBB000089 [0,1,0,0,0,1|2,0,0]=4 290 B10R1.15 N\C(=N\O)C1CCCCC1 SBB079156 [0,1,0,0,0,1|2,0,0]=4 291 B10R1.61 CC(=O)C1CCCCC1=O SBB056190 [0,1,0,0,0,1|2,0,0]=4 292 B10R1.61 CN1CCCCC1C(=O)O SBB018690 [0,1,0,0,0,1|0,0,0]=2 293 B10R1.61 O=C(O)C1CCCNC1=O SBB108817 [0,1,0,0,0,1|0,0,0]=2 294 B10R1.113 CC1CCCC(C(=O)O)N1 SBB080591 [0,1,0,0,0,1|0,0,0]=2 295 B10R1.113 CN1CCC=C(C(=O)O)C1 SBB053325 [0,1,0,0,0,1|0,0,2]=4 296 B10R1.113 CN1CCCC(C(=O)O)C1 SBB003754 [0,1,0,0,0,1|0,0,0]=2 297 B10R1.113 CN1CCCC(C(=O)O)C1 SBB085537 [0,1,0,0,0,1|0,0,0]=2 298 B10R1.113 O=C1CSCC(C(=O)O)N1 SBB072125 [0,1,0,0,0,1|0,0,1]=3 299 B10R1.363 CC(=O)C1(N)CCCCC1 SBB013031 [0,1,0,0,0,1|2,0,0]=4 300 B10R1.363 CC1(C(=O)O)CCCCC1 SBB053456 [0,1,0,0,0,1|1,0,0]=3 301 B10R1.363 CC1(C(=O)O)COCOC1 SBB010037 [0,1,0,0,0,1|2,0,0]=4 302 B10R1.363 NC1(C(=O)O)CCCCC1 SBB003752 [0,1,0,0,0,1|1,0,0]=3 303 B10R1.363 NC1(C(=O)O)CCCCC1 SBB028270 [0,1,0,0,0,1|1,0,0]=3 304 B10R1.363 NC1(C(=O)O)CCOCC1 SBB027210 [0,1,0,0,0,1|1,0,0]=3 305 B10R1.363 O=C(O)C1(F)CCCCC1 SBB053441 [0,1,0,0,0,1|1,0,0]=3 306 B10R1.363 O=C(O)C1(O)CCCCC1 SBB047861 [0,1,0,0,0,1|1,0,0]=3 307 B10R1.27 COC(=O)CC1CCCO1 SBB014349 [0,1,0,0,0,1|1,0,0]=3 308 B10R1.27 O=C(CBr)NC1CCCC1 SBB080105 [0,1,0,0,0,1|2,0,0]=4 309 B10R1.27 O=C(CCl)NC1CCCC1 SBB042522 [0,1,0,0,0,1|2,0,0]=4 310 B10R1.27 O=C(CCl)OC1CCCC1 SBB060738 [0,1,0,0,0,1|2,0,0]=4 311 B10R1.64 O=C(O)CN1CCCC1=O SBB010292 [0,1,0,0,0,1|2,0,0]=4 312 B10R1.11 CCOC(=O)C1SCCS1 SBB056950 [0,2,0,0,0,0|2,0,0]=4 313 B10R1.14 COC(=O)C1CC(O)CN1 SBB012787 [0,2,0,0,0,0|0,0,0]=2 314 B10R1.14 COC(=O)[C@@H]1CCC(=O)N1 SBB062937 [0,2,0,0,0,0|0,0,1]=3 315 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 SBB003740 [0,2,0,0,0,0|0,0,0]=2 316 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 SBB054020 [0,2,0,0,0,0|0,0,0]=2 317 B10R1.31 OC(=O)[C@H]1CSC(CC)N1 SBB017044 [0,2,0,0,0,0|1,0,0]=3 318 B10R1.359 O=C(O)C1CCS(=O)(=O)C1 SBB010446 [0,2,0,0,0,0|2,0,0]=4 319 B10R1.39 CCN1CCCC1C(=O)O SBB046601 [0,2,0,0,0,0|0,0,0]=2 320 B8R1.4 CC1CNCC(C)O1 SBB040955 [0,0,1,1,0,0|1,0,1]=4 321 B8R1.4 NC1=CC(=O)CCC1 SBB028190 [0,0,1,1,0,0|1,0,1]=4 322 B8R1.4 O=C1CCCC(=O)O1 SBB060010 [0,0,1,1,0,0|1,0,1]=4 323 B8R1.22 O=C1CCCCCC1 SBB060075 [0,0,1,1,0,0|2,0,0]=4 324 B8R1.22 O=C1CCCCCN1 SBB058658 [0,0,1,1,0,0|2,0,0]=4 325 B8R1.34 O=C(O)CC1CCC1 SBB050298 [0,0,1,1,0,0|1,0,0]=3 326 B8R1.5 CC1CCCCC1=O SBB058517 [0,0,1,1,0,0|2,0,0]=4 327 B8R1.5 CC1NCCNC1=O SBB080100 [0,0,1,1,0,0|1,0,0]=3 328 B8R1.5 CC1SCCNC1=O SBB111924 [0,0,1,1,0,0|2,0,0]=4 329 B8R1.5 NC1CCCNC1=O SBB012739 [0,0,1,1,0,0|1,0,0]=3 330 B8R1.5 O=C1CCCCC1Cl SBB061548 [0,0,1,1,0,0|2,0,0]=4 331 B8R1.63 OC(=O)C1(C#N)CC1 SBB006670 [0,0,1,1,0,0|2,0,0]=4 332 B8R2.34 C1CC2CC1CN2 SBB013021 [1,0,0,1,0,0|1,0,1]=4 333 B8R2.34 C1OC2CNC1C2 SBB017544 [1,0,0,1,0,0|0,0,1]=3 334 B10R2.62 O=C1CN2CCC1CC2 SBB056219 [0,0,0,1,0,1|2,0,0]=4 335 B10R2.62 O=C1CN2CCC1CC2 SBB080572 [0,0,0,1,0,1|2,0,0]=4 336 B10R2.25 O=C1C2CCC(C2)C1Cl SBB061651 [0,1,0,1,0,0|2,0,0]=4 337 B10R2.99 O\N=C1/CC2CCC1C2 SBB038199 [0,1,0,1,0,0|2,0,0]=4 338 B6R1.6 BrCC1CCC1 SBB054975 [1,0,0,0,1,0|1,0,1]=4 339 B6R1.6 NCC1CCC1 SBB108847 [1,0,0,0,1,0|1,0,1]=4 340 B6R1.11 CC(=O)C1CC1 SBB040825 [0,0,0,0,2,0|1,0,0]=3 341 B6R1.11 N=C(N)C1CC1 SBB028203 [0,0,0,0,2,0|2,0,0]=4 342 B6R1.11 NC(=O)C1CC1 SBB008326 [0,0,0,0,2,0|1,0,0]=3 343 B6R1.11 NC(=S)C1CC1 SBB024106 [0,0,0,0,2,0|1,1,0]=4 344 B6R1.11 O=C(Cl)C1CC1 SBB061720 [0,0,0,0,2,0|1,0,0]=3 345 B6R1.11 O=C(O)C1CC1 SBB008028 [0,0,0,0,2,0|0,0,0]=2 346 B8R0.16 CCN(CC)CC(=O)O SBB010260 [0,0,1,0,0,1|2,0,0]=4 347 B8R1.2 BrCC1CCCNC1 SBB019055 [1,0,0,0,0,1|1,0,1]=4 348 B8R1.2 C(=O)N1CCCCC1 SBB004316 [1,0,0,0,0,1|2,0,0]=4 349 B8R1.2 C(=O)N1CCNCC1 SBB027307 [1,0,0,0,0,1|2,0,0]=4 350 B8R1.2 C(=O)N1CCOCC1 SBB007670 [1,0,0,0,0,1|2,0,0]=4 351 B8R1.2 N1CCCCC1CC SBB004312 [1,0,0,0,0,1|1,0,1]=4 352 B8R1.2 NCC1CCCCN1 SBB069774 [1,0,0,0,0,1|1,0,1]=4 353 B8R1.2 O=CC1=CCCOC1 SBB018863 [1,0,0,0,0,1|1,0,1]=4 354 B8R1.2 O=CC1CC=CCC1 SBB068360 [1,0,0,0,0,1|1,0,1]=4 355 B8R1.2 O=CC1CCNCC1 SBB052337 [1,0,0,0,0,1|1,0,0]=3 356 B8R1.2 O=CC1CCOCC1 SBB052321 [1,0,0,0,0,1|1,0,0]=3 357 B8R1.2 OCC1CCCCC1 SBB061328 [1,0,0,0,0,1|1,0,1]=4 358 B8R1.2 OCC1CCCCN1 SBB058544 [1,0,0,0,0,1|0,0,1]=3 359 B8R1.2 OCC1CCCCO1 SBB008943 [1,0,0,0,0,1|1,0,1]=4 360 B8R1.2 OCC1CCCOC1 SBB014200 [1,0,0,0,0,1|1,0,1]=4 361 B8R1.2 OCC1CCNCC1 SBB054833 [1,0,0,0,0,1|1,0,1]=4 362 B10R1.18 CC(=O)NC1CCCCC1 SBB058211 [0,0,0,0,0,2|2,0,0]=4 363 B10R1.18 CC(=O)NC1CCCNC1 SBB047941 [0,0,0,0,0,2|1,0,0]=3 364 B10R1.18 CC(=O)OC1CCCCC1 SBB060309 [0,0,0,0,0,2|2,0,0]=4 365 B10R1.18 NC(=O)NC1CCCCC1 SBB028268 [0,0,0,0,0,2|2,0,0]=4 366 B10R1.18 O=C(Cl)CC1CCOCC1 SBB053661 [0,0,0,0,0,2|2,0,0]=4 367 B10R1.18 O=C(O)CC1=CCCCC1 SBB008386 [0,0,0,0,0,2|1,0,1]=4 368 B10R1.18 O=C(O)CC1CCCCC1 SBB058720 [0,0,0,0,0,2|1,0,0]=3 369 B10R1.18 O=C(O)CC1CCCCN1 SBB010294 [0,0,0,0,0,2|0,0,0]=2 370 B10R1.18 O=C(O)CC1CCCCO1 SBB002787 [0,0,0,0,0,2|1,0,0]=3 371 B10R1.18 O=C(O)CC1CCCOC1 SBB027192 [0,0,0,0,0,2|1,0,0]=3 372 B10R1.18 O=C(O)CC1CNCCN1 SBB053343 [0,0,0,0,0,2|0,0,0]=2 373 B10R1.18 O=C(O)CC1CNCCO1 SBB050892 [0,0,0,0,0,2|1,0,0]=3 374 B10R1.18 O=C(O)CN1CCCCC1 SBB014040 [0,0,0,0,0,2|2,0,0]=4 375 B10R1.18 O=C(O)CN1CCNCC1 SBB010118 [0,0,0,0,0,2|2,0,0]=4 376 B10R1.18 O=C(O)CN1CCOCC1 SBB010303 [0,0,0,0,0,2|2,0,0]=4 377 B10R1.348 O=C(O)C1CCCCCC1 SBB008467 [0,0,0,0,0,2|1,0,0]=3 378 B10R1.66 CC(=O)CCC1CCCO1 SBB017110 [0,0,0,0,0,2|2,0,0]=4 379 B10R1.66 O=C(Cl)CCC1CCCC1 SBB058619 [0,0,0,0,0,2|2,0,0]=4 380 B10R1.66 O=C(O)CCC1CCCC1 SBB040565 [0,0,0,0,0,2|1,0,0]=3 381 B10R1.66 O=C(O)CCC1CCCO1 SBB014220 [0,0,0,0,0,2|1,0,0]=3 382 B10R1.66 O=C(O)CCN1CCCC1 SBB046363 [0,0,0,0,0,2|2,0,0]=4 383 B10R1.66 O=C(O)CNC1=NCCN1 SBB010293 [0,0,0,0,0,2|1,0,1]=4 384 B10R1.66 O=C(O)CSC1=NCCN1 SBB010424 [0,0,0,0,0,2|1,0,1]=4