0 B8R0.9 COC(=O)CCC(=O)O 001779 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.9 NCC(=O)CCC(=O)O 066621 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.4 C#CCCCC(=O)O 145705 [1,0,0,0,0,0|0,0,2]=3 3 B7R0.4 C=CCCCC(=O)O 200742 [1,0,0,0,0,0|0,0,0]=1 4 B7R0.4 C=CCNCC(=O)O 040171 [1,0,0,0,0,0|1,0,0]=2 5 B7R0.4 CC(=O)CCCC#N 095045 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.4 CC(=O)CCCCCl 240931 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.4 CCCCCC(=O)Cl 099325 [1,0,0,0,0,0|1,0,2]=4 8 B7R0.4 CCCCCC(=O)O 066626 [1,0,0,0,0,0|0,0,2]=3 9 B7R0.4 CCCCCC(C)=O 104307 [1,0,0,0,0,0|1,0,2]=4 10 B7R0.4 CCCSCC(=O)O 311047 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.4 NCCCCC(=O)O 226047 [1,0,0,0,0,0|1,0,1]=3 12 B7R0.4 NCCOCC(=O)O 046334 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.4 O=C(Cl)CCCCBr 018324 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.4 O=C(Cl)CCCCCl 013899 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.4 O=C(O)CCCCBr 075266 [1,0,0,0,0,0|1,0,1]=3 16 B7R0.6 CC(=O)CCC(=O)O 079484 [1,0,0,0,0,0|1,0,2]=4 17 B7R0.6 CC(=O)CCC(C)C 106440 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.6 CC(C)SCC(=O)O 311009 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.6 CN(C)CCC(=O)O 046799 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.6 N=C(N)NCC(=O)O 450285 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.6 N=C(O)CCC(=O)O 103305 [1,0,0,0,0,0|1,0,2]=4 22 B7R0.6 NC(=O)CCC(N)=O 099420 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.6 NC(=O)NCC(=O)O 066647 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.6 O=C(O)CCC(=O)O 104604 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.6 O=C(O)CCC(=O)O 239121 [1,0,0,0,0,0|2,0,1]=4 26 B7R0.6 O=C(O)CC[N+](=O)[O-] 035948 [1,0,0,0,0,0|3,0,0]=4 27 B7R0.6 O=C([O-])CCC(=O)O 103570 [1,0,0,0,0,0|2,0,1]=4 28 B9R0.7 CS(=O)CCC(N)C(=O)O 003117 [0,1,0,0,0,0|3,0,0]=4 29 B9R0.7 NC(=O)CCC(N)C(=O)O 093746 [0,1,0,0,0,0|2,0,0]=3 30 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O M02933 [0,1,0,0,0,0|2,0,0]=3 31 B9R0.7 NC(=O)CC[C@H](N)C(=O)O M02960 [0,1,0,0,0,0|2,0,0]=3 32 B9R0.7 NC(=O)SC[C@H](N)C(=O)O 475323 [0,1,0,0,0,0|3,0,0]=4 33 B9R0.7 NC(CCC(=O)O)C(=O)O 223776 [0,1,0,0,0,0|1,0,0]=2 34 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 103995 [0,1,0,0,0,0|1,0,0]=2 35 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 226008 [0,1,0,0,0,0|1,0,0]=2 36 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O M02979 [0,1,0,0,0,0|1,0,0]=2 37 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O M03872 [0,1,0,0,0,0|1,0,0]=2 38 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)O 098770 [0,1,0,0,0,0|1,0,1]=3 39 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 040145 [0,1,0,0,0,0|1,0,0]=2 40 B9R0.7 N[C@H](CCC(=O)O)C(=O)O M02964 [0,1,0,0,0,0|1,0,0]=2 41 B9R0.7 O=C(O)CCC(=O)C(=O)O 069250 [0,1,0,0,0,0|2,0,1]=4 42 B9R0.7 O=C(O)CCC(F)=C(F)F 010559 [0,1,0,0,0,0|2,0,1]=4 43 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 M03214 [0,0,0,1,0,0|2,0,1]=4 44 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 040068 [0,0,0,1,0,0|2,0,1]=4 45 B9R1.69 NC1CCC(=O)NC1=O 078697 [0,0,0,1,0,0|2,0,0]=3 46 B7R0.2 CCC(C)CC(=O)O 002768 [0,0,0,0,1,0|1,0,2]=4 47 B7R0.2 NCC(O)CC(=O)O 093269 [0,0,0,0,1,0|2,0,1]=4 48 B6R0.1 C=CC(O)CCC 241561 [2,0,0,0,0,0|1,0,1]=4 49 B6R0.4 C#CCCC(=O)O 164204 [2,0,0,0,0,0|0,0,2]=4 50 B6R0.4 C=CCCC(=O)O 002777 [2,0,0,0,0,0|0,0,0]=2 51 B6R0.4 C=CCCC(C)=O 358446 [2,0,0,0,0,0|1,0,0]=3 52 B6R0.4 C=CCNC(C)=O 103870 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.4 C=CCOC(=O)Cl 099832 [2,0,0,0,0,0|2,0,0]=4 54 B6R0.4 C=CCOC(C)=O 099570 [2,0,0,0,0,0|2,0,0]=4 55 B6R0.4 CC(=O)CCCCl 326218 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.4 CC(=O)CCCO 093373 [2,0,0,0,0,0|2,0,0]=4 57 B6R0.4 CC(=O)NCCN 226270 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.4 CCCCC(=O)Cl 099590 [2,0,0,0,0,0|1,0,1]=4 59 B6R0.4 CCCCC(=O)O 066625 [2,0,0,0,0,0|0,0,1]=3 60 B6R0.4 CCCCC(C)=O 098350 [2,0,0,0,0,0|1,0,1]=4 61 B6R0.4 CCCCC(N)=O 176500 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.4 CCOCC(=O)O 461062 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.4 CCSCC(=O)O 001760 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.4 COCCC(=O)O 091199 [2,0,0,0,0,0|1,0,1]=4 65 B6R0.4 CSCCC(=O)O 013666 [2,0,0,0,0,0|1,0,1]=4 66 B6R0.4 NCCCC(=O)O 005047 [2,0,0,0,0,0|0,0,0]=2 67 B6R0.4 NCCNC(N)=O 033079 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.4 O=C(Cl)CCCBr 001349 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.4 O=C(Cl)CCCCl 099540 [2,0,0,0,0,0|2,0,0]=4 70 B6R0.4 O=C(O)CCCBr 043390 [2,0,0,0,0,0|1,0,0]=3 71 B6R0.4 O=CCCC(=O)O 103323 [2,0,0,0,0,0|1,0,0]=3 72 B6R0.6 C=CCCCCBr 002415 [2,0,0,0,0,0|1,0,1]=4 73 B6R0.6 C=CCCCCBr 013446 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.6 C=CCCCCCl 024635 [2,0,0,0,0,0|1,0,1]=4 75 B6R0.6 C=CCCCCI 103321 [2,0,0,0,0,0|1,0,1]=4 76 B6R0.6 C=CCCCCO 078461 [2,0,0,0,0,0|0,0,1]=3 77 B6R0.6 C=CCNCC=C 097633 [2,0,0,0,0,0|2,0,0]=4 78 B6R0.6 C=CCOCCO 099544 [2,0,0,0,0,0|1,0,1]=4 79 B6R0.6 C=CCSCC=C 002784 [2,0,0,0,0,0|2,0,0]=4 80 B6R0.6 CCCCCC=O 094968 [2,0,0,0,0,0|0,0,2]=4 81 B6R0.6 O=CCCCCCl 238851 [2,0,0,0,0,0|1,0,1]=4 82 B8R0.7 C#CCCCCC(=O)O 208727 [1,1,0,0,0,0|0,0,2]=4 83 B8R0.7 C=CCCCCC(=O)O 200743 [1,1,0,0,0,0|0,0,0]=2 84 B8R0.7 C=CCCCOC(C)=O 098929 [1,1,0,0,0,0|1,0,0]=3 85 B8R0.7 CCCCCCC(=O)O 066627 [1,1,0,0,0,0|0,0,2]=4 86 B8R0.7 CCCCSCC(=O)O 351418 [1,1,0,0,0,0|0,0,2]=4 87 B8R0.7 COCCOCC(=O)O 329057 [1,1,0,0,0,0|1,0,1]=4 88 B8R0.7 COCCSCC(=O)O 351521 [1,1,0,0,0,0|1,0,1]=4 89 B8R0.7 NCCCCCC(=O)O 103200 [1,1,0,0,0,0|0,0,2]=4 90 B8R0.7 O=C(O)CCCCCBr 002967 [1,1,0,0,0,0|0,0,2]=4 91 B8R0.28 CC(=O)CCCC(=O)O 208771 [1,1,0,0,0,0|0,0,1]=3 92 B8R0.28 CC(=O)NCCC(=O)O 208784 [1,1,0,0,0,0|1,0,1]=4 93 B8R0.28 CC(=O)SCCC(=O)O 104707 [1,1,0,0,0,0|1,0,1]=4 94 B8R0.28 CC(C)CCCC(=O)O 002773 [1,1,0,0,0,0|0,0,2]=4 95 B8R0.28 CN(C)CCCC(=O)O 236794 [1,1,0,0,0,0|1,0,1]=4 96 B8R0.28 N=C(N)NCCC(=O)O 242928 [1,1,0,0,0,0|2,0,0]=4 97 B8R0.28 O=C(Cl)CCCC(=O)Cl 095828 [1,1,0,0,0,0|2,0,0]=4 98 B8R0.28 O=C(O)CCCC(=O)O 143400 [1,1,0,0,0,0|1,0,0]=3 99 B8R0.28 O=C(O)CNCC(=O)O 358251 [1,1,0,0,0,0|2,0,0]=4 100 B8R0.28 O=C(O)COCC(=O)O 099137 [1,1,0,0,0,0|2,0,0]=4 101 B8R0.28 O=C(O)CSCC(=O)O 099003 [1,1,0,0,0,0|2,0,0]=4 102 B8R0.23 CC(C)CC(N)C(=O)O 080309 [1,1,0,0,0,0|1,0,1]=4 103 B8R0.23 CC(C)CC(N)C(=O)O 235900 [1,1,0,0,0,0|1,0,1]=4 104 B8R0.23 CC(C)CC(O)C(=O)O 320241 [1,1,0,0,0,0|1,0,1]=4 105 B8R0.23 CC(C)C[C@@H](N)C(=O)O 043443 [1,1,0,0,0,0|1,0,1]=4 106 B8R0.23 CC(C)C[C@H](N)C(=O)O 102086 [1,1,0,0,0,0|1,0,1]=4 107 B8R0.23 CC(C)C[C@H](N)C(=O)O M03060 [1,1,0,0,0,0|1,0,1]=4 108 B8R0.23 CC(C)C[C@H](O)C(=O)O 233788 [1,1,0,0,0,0|1,0,1]=4 109 B8R0.23 NC(=O)C[C@H](N)C(=O)O 236717 [1,1,0,0,0,0|1,0,1]=4 110 B8R0.23 NC(=O)C[C@H](N)C(=O)O M02998 [1,1,0,0,0,0|1,0,1]=4 111 B8R0.29 CC(C)(C)CCC(=O)O 046101 [1,1,0,0,0,0|1,0,1]=4 112 B8R0.29 O=C(O)CCC(F)(F)F 001553 [1,1,0,0,0,0|2,0,0]=4 113 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O 048076 [0,1,0,0,0,1|1,0,0]=3 114 B10R0.92 CP(=O)(O)CCC(N)C(=O)[O-] 044851 [0,2,0,0,0,0|2,0,0]=4 115 B10R0.93 CC(CC(C)C(=O)O)C(=O)O 099717 [0,2,0,0,0,0|2,0,0]=4 116 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O 195888 [0,2,0,0,0,0|2,0,0]=4 117 B8R1.1 NCC1CCC(=O)N1 318323 [1,0,0,1,0,0|1,0,1]=4 118 B8R1.1 O=C1CC[C@@H](CO)N1 093783 [1,0,0,1,0,0|1,0,1]=4 119 B8R1.1 O=C1CC[C@H](CO)N1 040026 [1,0,0,1,0,0|1,0,1]=4 120 B8R1.3 O[C@H]1C=C[C@H](O)CC1 242022 [1,0,0,1,0,0|1,0,1]=4 121 B8R1.50 CC1CCC(=O)C1=O 319433 [1,0,0,1,0,0|2,0,0]=4 122 B8R1.4 NC1=CC(=O)CCC1 011075 [1,0,0,1,0,0|2,0,0]=4 123 B8R1.4 O=C1CCCC(=O)C1 078597 [1,0,0,1,0,0|2,0,0]=4 124 B8R1.4 O=C1CCCC(=O)N1 446406 [1,0,0,1,0,0|2,0,0]=4 125 B8R1.4 O=C1CCCC(=O)O1 044731 [1,0,0,1,0,0|1,0,0]=3 126 B8R1.4 O=C1COCC(=O)O1 053467 [1,0,0,1,0,0|2,0,0]=4 127 B8R1.7 O=C(O)C1=COCC1 040021 [1,0,0,1,0,0|1,0,1]=4 128 B8R1.7 O=C(O)C1CC=CC1 011660 [1,0,0,1,0,0|0,0,2]=4 129 B8R1.7 O=C(O)C1CCCC1 094575 [1,0,0,1,0,0|0,0,2]=4 130 B8R1.7 O=C(O)C1CCCN1 M02942 [1,0,0,1,0,0|1,0,1]=4 131 B8R1.7 O=C(O)C1CCCO1 225736 [1,0,0,1,0,0|1,0,1]=4 132 B8R1.7 O=C(O)C1CCNC1 093908 [1,0,0,1,0,0|1,0,1]=4 133 B8R1.7 O=C(O)C1CCOC1 034484 [1,0,0,1,0,0|1,0,1]=4 134 B8R1.7 O=C(O)[C@@H]1CCCN1 M02947 [1,0,0,1,0,0|1,0,1]=4 135 B8R1.7 O=C(O)[C@@H]1CCCO1 093764 [1,0,0,1,0,0|1,0,1]=4 136 B8R1.7 O=C(O)[C@@H]1CCNC1 093911 [1,0,0,1,0,0|1,0,1]=4 137 B8R1.7 O=C(O)[C@H]1CCCN1 011849 [1,0,0,1,0,0|1,0,1]=4 138 B8R1.35 O=C(O)CCC1CC1 011665 [1,0,0,1,0,0|0,0,2]=4 139 B8R1.77 CC1(C)CC1C(=O)O 066488 [1,0,0,1,0,0|1,0,1]=4 140 B8R1.77 O=C(O)C1CC1(F)F 024173 [1,0,0,1,0,0|2,0,0]=4 141 B10R1.13 NC1CCC(C(=O)O)CC1 013927 [0,0,0,1,0,1|0,0,2]=4 142 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 047831 [0,0,0,1,0,1|0,0,2]=4 143 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 036671 [0,0,0,1,0,1|0,0,2]=4 144 B10R1.54 CC(=O)O[C@H]1C=C[C@@H](O)C1 465112 [0,0,0,1,0,1|2,0,0]=4 145 B10R1.113 NC1CCCC(C(=O)O)C1 103600 [0,1,0,1,0,0|0,0,2]=4 146 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 233814 [0,1,0,1,0,0|0,0,2]=4 147 B10R1.66 O=C(O)CCC1=CC=CO1 011752 [0,1,0,1,0,0|1,0,1]=4 148 B10R1.66 O=C(O)CCN1C=NC=N1 028309 [0,1,0,1,0,0|1,0,1]=4 149 B6R0.2 CC(C)CC(=O)O 242835 [1,0,0,0,1,0|1,0,1]=4 150 B6R0.2 CC(N)CC(=O)O 208617 [1,0,0,0,1,0|0,0,1]=3 151 B6R0.2 C[C@@H](N)CC(=O)O 034436 [1,0,0,0,1,0|0,0,1]=3 152 B6R0.2 C[C@@H](N)CC(=O)O 078594 [1,0,0,0,1,0|0,0,1]=3 153 B6R0.3 CCC(N)C(=O)O M01290 [0,0,0,0,2,0|0,0,2]=4 154 B6R0.3 CC[C@@H](N)C(=O)O 044880 [0,0,0,0,2,0|0,0,2]=4 155 B6R0.3 CC[C@H](N)C(=O)O 024718 [0,0,0,0,2,0|0,0,2]=4 156 B6R0.3 NC(CO)C(=O)O 093750 [0,0,0,0,2,0|1,0,1]=4 157 B6R0.3 NC(CS)C(=O)O 241173 [0,0,0,0,2,0|1,0,1]=4 158 B6R0.3 N[C@@H](CO)C(=O)O 043859 [0,0,0,0,2,0|1,0,1]=4 159 B6R0.3 N[C@@H](CS)C(=O)O 093727 [0,0,0,0,2,0|1,0,1]=4 160 B6R0.3 N[C@@H](CS)C(=O)O 102087 [0,0,0,0,2,0|1,0,1]=4 161 B6R0.3 N[C@@H](CS)C(=O)O 318726 [0,0,0,0,2,0|1,0,1]=4 162 B6R0.3 N[C@@H](CS)C(=O)O M03086 [0,0,0,0,2,0|1,0,1]=4 163 B6R0.3 N[C@H](CO)C(=O)O 011887 [0,0,0,0,2,0|1,0,1]=4 164 B6R0.3 N[C@H](CS)C(=O)O 036386 [0,0,0,0,2,0|1,0,1]=4 165 B6R0.3 N[C@H](CS)C(=O)O 049424 [0,0,0,0,2,0|1,0,1]=4