0 B9R1.35 CC1=NOC(C(=O)O)C1 SBB050121 [0,0,0,0,0,0|3,0,1]=4 1 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 SBB004222 [0,0,0,0,0,0|0,0,0]=0 2 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 SBB053386 [0,0,0,0,0,0|0,0,0]=0 3 B9R1.35 O=C1CCC(C(=O)O)C1 SBB069114 [0,0,0,0,0,0|1,0,2]=3 4 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 SBB004232 [0,0,0,0,0,0|2,0,2]=4 5 B8R1.1 OCC1CC(O)CN1 SBB014445 [1,0,0,0,0,0|0,0,1]=2 6 B8R1.7 N=C(N)C1CCCC1 SBB056275 [1,0,0,0,0,0|3,0,0]=4 7 B8R1.7 NC(=O)C1=NCCN1 SBB013487 [1,0,0,0,0,0|2,0,1]=4 8 B8R1.7 NC(=O)C1CCCN1 SBB004067 [1,0,0,0,0,0|1,0,0]=2 9 B8R1.7 NC(=O)[C@@H]1CCCN1 SBB006531 [1,0,0,0,0,0|1,0,0]=2 10 B8R1.7 O=C(O)C1C=CCN1 SBB053088 [1,0,0,0,0,0|0,0,2]=3 11 B8R1.7 O=C(O)C1CC=CC1 SBB008010 [1,0,0,0,0,0|1,0,2]=4 12 B8R1.7 O=C(O)C1CCCC1 SBB065782 [1,0,0,0,0,0|1,0,0]=2 13 B8R1.7 O=C(O)C1CCCO1 SBB004298 [1,0,0,0,0,0|1,0,0]=2 14 B8R1.7 O=C(O)C1CCNC1 SBB053378 [1,0,0,0,0,0|2,0,0]=3 15 B8R1.7 O=C(O)C1CCNC1 SBB069272 [1,0,0,0,0,0|2,0,0]=3 16 B8R1.7 O=C(O)C1CCOC1 SBB053083 [1,0,0,0,0,0|2,0,0]=3 17 B8R1.7 O=C(O)[C@@H]1CSCN1 SBB015063 [1,0,0,0,0,0|1,0,0]=2 18 B8R1.7 O=C(O)[C@H]1CCCN1 SBB006712 [1,0,0,0,0,0|0,0,0]=1 19 B8R1.7 O=C(O)[C@H]1CCNC1 SBB065825 [1,0,0,0,0,0|2,0,0]=3 20 B8R1.7 OC(=O)C1SCCN1 SBB027340 [1,0,0,0,0,0|1,0,0]=2 21 B10R1.14 COC(=O)C1CC(O)CN1 SBB012787 [0,1,0,0,0,0|0,0,0]=1 22 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 SBB003740 [0,1,0,0,0,0|0,0,0]=1 23 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 SBB054020 [0,1,0,0,0,0|0,0,0]=1 24 B10R1.359 O=C(O)C1CCS(=O)(=O)C1 SBB010446 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.8 CCCCC(Br)C(=O)O SBB069524 [0,0,1,0,0,0|3,0,0]=4 26 B8R0.8 CCCCC(C)C(=O)O SBB072714 [0,0,1,0,0,0|2,0,0]=3 27 B8R0.8 CCCC[C@H](N)C(=O)O SBB065920 [0,0,1,0,0,0|3,0,0]=4 28 B8R0.8 NCCCC(N)C(=O)O SBB047988 [0,0,1,0,0,0|3,0,0]=4 29 B8R0.8 OC(=O)C(C)CCCCl SBB004068 [0,0,1,0,0,0|2,0,0]=3 30 B8R0.8 [NH3+]CCCC(N)C(=O)O SBB061681 [0,0,1,0,0,0|3,0,0]=4 31 B8R0.9 CCC(=O)CCC(=O)O SBB072628 [0,0,1,0,0,0|1,0,2]=4 32 B8R0.9 NCC(=O)CCC(=O)O SBB003880 [0,0,1,0,0,0|0,0,2]=3 33 B8R0.9 NCC(=O)CCC(=O)O SBB071696 [0,0,1,0,0,0|0,0,2]=3 34 B8R0.9 NCC(=O)NCC(=O)O SBB067231 [0,0,1,0,0,0|1,0,2]=4 35 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,0,1,0,0,0|1,0,2]=4 36 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,0,1,0,0,0|2,0,0]=3 37 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,0,1,0,0,0|2,0,0]=3 38 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,0,1,0,0,0|1,0,0]=2 39 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,0,1,0,0,0|2,0,0]=3 40 B8R0.23 CC(CC(=O)O)C(=O)O SBB061436 [0,0,1,0,0,0|2,0,1]=4 41 B8R0.23 NC(=O)CC(N)C(=O)O SBB058664 [0,0,1,0,0,0|1,0,2]=4 42 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SBB058629 [0,0,1,0,0,0|1,0,2]=4 43 B8R0.23 NC(CC(=O)O)C(=O)O SBB015070 [0,0,1,0,0,0|1,0,1]=3 44 B8R0.23 O=C(O)CC(Cl)C(=O)O SBB065943 [0,0,1,0,0,0|2,0,1]=4 45 B8R0.23 O=C(O)CC(S)C(=O)O SBB058850 [0,0,1,0,0,0|2,0,1]=4 46 B8R0.23 O=C(O)C[C@H](Br)C(=O)O SBB063599 [0,0,1,0,0,0|2,0,1]=4 47 B8R0.23 O=C(O)C[C@H](O)C(=O)O SBB058687 [0,0,1,0,0,0|2,0,1]=4 48 B8R0.28 CC(C)CCCC(=O)O SBB072713 [0,0,1,0,0,0|2,0,0]=3 49 B8R0.28 CC(O)CNCC(C)O SBB058768 [0,0,1,0,0,0|1,0,1]=3 50 B8R0.28 O=C(O)CCCC(=O)O SBB060277 [0,0,1,0,0,0|2,0,1]=4 51 B8R0.28 O=C(O)CNCC(=O)O SBB028457 [0,0,1,0,0,0|1,0,1]=3 52 B8R0.28 O=C(O)COCC(=O)O SBB058774 [0,0,1,0,0,0|2,0,1]=4 53 B8R0.28 O=C(O)CSCC(=O)O SBB056921 [0,0,1,0,0,0|2,0,1]=4 54 B8R0.28 OC(=O)CCCN(C)C SBB005767 [0,0,1,0,0,0|3,0,0]=4 55 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [0,0,1,0,0,0|3,0,0]=4 56 B8R1.23 C=C1CC(C(=O)O)C1 SBB053430 [0,0,0,0,1,0|1,0,1]=3 57 B8R1.23 O=C1CC(C(=O)O)C1 SBB053464 [0,0,0,0,1,0|0,0,2]=3 58 B10R1.13 CC1CCC(C(=O)O)CC1 SBB065950 [0,0,0,0,0,1|2,0,0]=3 59 B10R1.13 CN1CCC(C(=O)O)CC1 SBB025225 [0,0,0,0,0,1|3,0,0]=4 60 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 SBB028269 [0,0,0,0,0,1|2,0,0]=3 61 B10R1.13 O=C(O)C1CCC(O)CC1 SBB007787 [0,0,0,0,0,1|1,0,0]=2 62 B10R1.13 O=C1CCC(C(=O)O)CC1 SBB053428 [0,0,0,0,0,1|1,0,2]=4 63 B10R1.113 CC1CCCC(C(=O)O)N1 SBB080591 [0,0,0,0,0,1|3,0,0]=4 64 B10R1.113 CN1CCCC(C(=O)O)C1 SBB003754 [0,0,0,0,0,1|3,0,0]=4 65 B10R1.113 CN1CCCC(C(=O)O)C1 SBB085537 [0,0,0,0,0,1|3,0,0]=4 66 B7R0.4 C#CCCCC(=O)O SBB009090 [1,0,1,0,0,0|1,0,1]=4 67 B7R0.4 CCCC#CC(=O)O SBB009091 [1,0,1,0,0,0|1,0,1]=4 68 B7R0.4 CCCCCC(=O)Cl SBB060011 [1,0,1,0,0,0|2,0,0]=4 69 B7R0.4 CCCCCC(=O)O SBB053586 [1,0,1,0,0,0|1,0,0]=3 70 B7R0.4 CCCCCC(C)=O SBB061125 [1,0,1,0,0,0|2,0,0]=4 71 B7R0.4 CCCCCC(N)=O SBB061056 [1,0,1,0,0,0|2,0,0]=4 72 B7R0.4 CCC\C=C\C(=O)O SBB009088 [1,0,1,0,0,0|1,0,1]=4 73 B7R0.4 CCOCCC(=O)O SBB053607 [1,0,1,0,0,0|2,0,0]=4 74 B7R0.4 NCCCCC(=O)O SBB061559 [1,0,1,0,0,0|0,0,0]=2 75 B7R0.4 O=C(O)CCCCBr SBB061343 [1,0,1,0,0,0|1,0,0]=3 76 B7R0.4 O=C(O)CCCCCl SBB061215 [1,0,1,0,0,0|1,0,0]=3 77 B7R0.4 OC(=O)C\C=C/CC SBB006610 [1,0,1,0,0,0|1,0,1]=4 78 B7R0.5 CC(NC=O)C(=O)O SBB047145 [1,0,1,0,0,0|0,0,2]=4 79 B7R0.5 CCCC(Br)C(=O)O SBB065976 [1,0,1,0,0,0|1,0,0]=3 80 B7R0.5 CCCC(C)C(=O)O SBB065915 [1,0,1,0,0,0|1,0,0]=3 81 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [1,0,1,0,0,0|0,0,0]=2 82 B7R0.5 CC\C=C(/C)C(=O)O SBB069108 [1,0,1,0,0,0|1,0,1]=4 83 B7R0.5 CSC[C@H](N)C(=O)O SBB066379 [1,0,1,0,0,0|1,0,0]=3 84 B7R0.5 NC(CCO)C(=O)O SBB065734 [1,0,1,0,0,0|0,0,0]=2 85 B7R0.5 NC(CCS)C(=O)O SBB065757 [1,0,1,0,0,0|0,1,0]=3 86 B7R0.5 NCCC(N)C(=O)O SBB053580 [1,0,1,0,0,0|1,0,0]=3 87 B7R0.5 NCCC(N)C(=O)O SBB066000 [1,0,1,0,0,0|1,0,0]=3 88 B7R0.5 NCCC(O)C(=O)O SBB066010 [1,0,1,0,0,0|2,0,0]=4 89 B7R0.5 NCC[C@H](N)C(=O)O SBB003640 [1,0,1,0,0,0|1,0,0]=3 90 B7R0.5 OC(=O)[C@H](CC=C)N SBB006743 [1,0,1,0,0,0|0,0,2]=4 91 B7R0.6 CC(=O)CCC(=O)O SBB040561 [1,0,1,0,0,0|0,0,2]=4 92 B7R0.6 CC(C)CCC(=O)O SBB065829 [1,0,1,0,0,0|1,0,0]=3 93 B7R0.6 O=C(O)CCC(=O)O SBB040562 [1,0,1,0,0,0|1,0,1]=4 94 B7R0.15 CCC(CC)C(=O)O SBB061341 [1,0,1,0,0,0|1,0,0]=3 95 B7R0.15 CCC(OC)C(N)=O SBB116762 [1,0,1,0,0,0|2,0,0]=4 96 B7R0.15 CNC(CS)C(=O)O SBB053575 [1,0,1,0,0,0|0,1,0]=3 97 B7R1.1 ClCC1CCCN1 SBB018633 [2,0,0,0,0,0|1,0,1]=4 98 B7R1.1 O=CC1CCCC1 SBB069481 [2,0,0,0,0,0|1,0,0]=3 99 B7R1.1 O=CC1CCOC1 SBB052278 [2,0,0,0,0,0|2,0,0]=4 100 B7R1.1 OCC1CCCC1 SBB008516 [2,0,0,0,0,0|1,0,1]=4 101 B7R1.1 OCC1CCCO1 SBB058567 [2,0,0,0,0,0|1,0,1]=4 102 B7R1.1 OC[C@H]1CCCN1 SBB027252 [2,0,0,0,0,0|0,0,1]=3 103 B7R1.2 O=C1C[C@H](O)CO1 SBB055783 [2,0,0,0,0,0|1,0,1]=4 104 B9R0.13 CCCCC(CC)C(=O)O SBB060021 [0,1,1,0,0,0|2,0,0]=4 105 B9R0.15 CCCC(CCC)C(=O)O SBB065764 [0,1,1,0,0,0|2,0,0]=4 106 B9R0.57 OC(=O)C(CC(F)(F)F)N SBB017052 [0,1,1,0,0,0|2,0,0]=4 107 B9R0.57 OC(=O)[C@@H](CS(=O)(=O)O)N SBB006733 [0,1,1,0,0,0|2,0,0]=4 108 B9R0.79 CC(C(=O)O)[C@H](N)C(=O)O SBB067433 [0,1,1,0,0,0|1,0,1]=4 109 B9R0.53 CN(CC(=O)O)CC(=O)O SBB053605 [0,1,1,0,0,0|1,0,1]=4 110 B9R0.56 O=C(O)CNCP(=O)(O)O SBB067284 [0,1,1,0,0,0|2,0,0]=4 111 B9R1.11 COC(=O)C1CCCC1 SBB071502 [1,1,0,0,0,0|1,0,0]=3 112 B9R1.11 COC(=O)C1CCCN1 SBB046302 [1,1,0,0,0,0|0,0,0]=2 113 B9R1.11 COC(=O)C1CCCN1 SBB054027 [1,1,0,0,0,0|0,0,0]=2 114 B9R1.11 COC(=O)[C@@H]1CCCN1 SBB003904 [1,1,0,0,0,0|0,0,0]=2 115 B9R1.11 NNC(=O)C1CCCC1 SBB046301 [1,1,0,0,0,0|2,0,0]=4 116 B9R1.41 CN1CCCC1C(=O)O SBB108828 [1,1,0,0,0,0|0,0,0]=2 117 B9R1.163 CC1(C(=O)O)CCCO1 SBB012745 [1,1,0,0,0,0|1,0,0]=3 118 B9R1.163 OC(=O)C1(N)CCCC1 SBB004230 [1,1,0,0,0,0|1,0,0]=3 119 B9R1.164 O=C(O)C1CC(F)(F)C1 SBB085508 [0,1,0,0,1,0|1,0,0]=3 120 B11R1.3 COC1CCC(C(=O)O)CC1 SBB053474 [0,1,0,0,0,1|1,0,0]=3 121 B11R1.3 NC[C@H]1CC[C@H](C(=O)O)CC1 SBB006715 [0,1,0,0,0,1|2,0,0]=4 122 B11R1.3 O=C(O)C1CCC(CO)CC1 SBB302353 [0,1,0,0,0,1|1,0,0]=3 123 B11R1.3 [C@H]1(CC)CC[C@H](C(=O)O)CC1 SBB059323 [0,1,0,0,0,1|2,0,0]=4 124 B11R1.22 COC(=O)C1CCC(O)CC1 SBB054036 [0,1,0,0,0,1|1,0,0]=3 125 B11R1.727 O=C(O)C1CCC(F)(F)CC1 SBB053457 [0,1,0,0,0,1|2,0,0]=4 126 B11R1.23 COC(=O)N1CCCC(O)C1 SBB047763 [0,1,0,0,0,1|2,0,0]=4 127 B11R1.15 CCOC(=O)C1CC(O)CN1 SBB010410 [0,2,0,0,0,0|0,0,0]=2 128 B9R1.6 NC(=O)C1CCCCN1 SBB085724 [0,0,1,1,0,0|2,0,0]=4 129 B9R1.6 NC(=O)C1CCCOC1 SBB047762 [0,0,1,1,0,0|2,0,0]=4 130 B9R1.6 NC(=O)C1CNCCN1 SBB056122 [0,0,1,1,0,0|2,0,0]=4 131 B9R1.6 O=C(O)C1CCCCC1 SBB008550 [0,0,1,1,0,0|2,0,0]=4 132 B9R1.6 O=C(O)C1CCCCO1 SBB027215 [0,0,1,1,0,0|2,0,0]=4 133 B9R1.6 O=C(O)C1CCCNC1 SBB027313 [0,0,1,1,0,0|2,0,0]=4 134 B9R1.6 O=C(O)C1CCCOC1 SBB014997 [0,0,1,1,0,0|1,0,0]=3 135 B9R1.6 O=C(O)C1CCSCN1 SBB014841 [0,0,1,1,0,0|2,0,0]=4 136 B9R1.6 O=C(O)C1CNCCO1 SBB053358 [0,0,1,1,0,0|2,0,0]=4 137 B9R1.6 O=C(O)C1CNCCS1 SBB053351 [0,0,1,1,0,0|2,0,0]=4 138 B9R1.6 O=C(O)C1CSCCN1 SBB053350 [0,0,1,1,0,0|0,1,0]=3 139 B9R1.6 O=C(O)[C@@H]1CCCCN1 SBB006732 [0,0,1,1,0,0|1,0,0]=3 140 B9R1.6 OC(=O)C1CNCCN1 SBB004226 [0,0,1,1,0,0|1,0,0]=3 141 B9R1.84 O=C(O)CCC1CCC1 SBB072391 [0,0,1,1,0,0|2,0,0]=4 142 B9R1.15 CCC1CCCOC1=O SBB061552 [0,0,1,1,0,0|2,0,0]=4 143 B9R1.33 O=C1OCCN1CCO SBB007726 [0,0,1,1,0,0|2,0,0]=4 144 B9R2.39 O=C1CC2CCC1C2 SBB072159 [1,0,0,1,0,0|2,0,0]=4 145 B11R2.845 O=C(O)C1CC2CCC1C2 SBB008208 [0,0,0,1,0,1|2,0,0]=4 146 B7R0.16 CC(C)C(N)C(N)=O SBB017492 [0,0,1,0,1,0|2,0,0]=4 147 B7R0.16 CC(C)[C@@H](N)C(=O)O SBB006709 [0,0,1,0,1,0|1,0,0]=3 148 B7R0.16 CC(C)[C@@H](O)C(=O)O SBB053572 [0,0,1,0,1,0|2,0,0]=4 149 B7R0.16 CC(C)[C@H](Br)C(=O)O SBB065818 [0,0,1,0,1,0|2,0,0]=4 150 B7R0.16 CC(C)[C@H](N)C(N)=O SBB056426 [0,0,1,0,1,0|2,0,0]=4 151 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [0,0,1,0,1,0|0,0,0]=2 152 B7R1.18 NC(=O)C1CCC1 SBB111823 [1,0,0,0,1,0|1,0,0]=3 153 B7R1.18 O=C(Cl)C1CCC1 SBB007882 [1,0,0,0,1,0|1,0,0]=3 154 B7R1.18 O=C(O)C1CCC1 SBB053465 [1,0,0,0,1,0|0,0,0]=2 155 B7R1.18 O=C(O)C1CCN1 SBB053470 [1,0,0,0,1,0|0,0,0]=2 156 B7R1.18 O=C(O)C1CNC1 SBB027353 [1,0,0,0,1,0|1,0,0]=3 157 B7R1.18 O=C(O)[C@@H]1CCN1 SBB004365 [1,0,0,0,1,0|0,0,0]=2 158 B7R1.12 C[C@H]1C[C@H]1C(=O)O SBB069055 [0,0,0,0,2,0|1,0,0]=3 159 B9R0.55 CC(C)CCCCC(=O)O SBB065917 [0,0,1,0,0,1|2,0,0]=4 160 B9R1.13 CC(=O)CC1CCCC1 SBB008343 [1,0,0,0,0,1|2,0,0]=4 161 B9R1.13 CC(=O)OC1CCCC1 SBB060737 [1,0,0,0,0,1|2,0,0]=4 162 B9R1.13 O=C(Cl)CC1CCCC1 SBB116687 [1,0,0,0,0,1|2,0,0]=4 163 B9R1.13 O=C(Cl)OC1CCCC1 SBB056243 [1,0,0,0,0,1|2,0,0]=4 164 B9R1.13 O=C(O)CC1CCCC1 SBB080711 [1,0,0,0,0,1|1,0,0]=3 165 B9R1.13 O=C(O)CC1CCCO1 SBB002788 [1,0,0,0,0,1|1,0,0]=3 166 B9R1.13 O=C(O)CN1CCCC1 SBB017909 [1,0,0,0,0,1|2,0,0]=4 167 B9R1.13 O=C(O)C[C@@H]1CCCN1 SBB066746 [1,0,0,0,0,1|0,0,0]=2