0 B7R0.6 CC(=O)CCC(=O)O 2825979 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.6 CC(=O)CCC(C)=O 2825897 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.6 CC(=O)CNC(C)=O 3354373 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.6 CC(=O)CSC(C)C 2652748 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.6 CC(=O)NCC(=O)O 1045424 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.6 CC(=O)OCC(N)=S 11186116 [0,0,0,0,0,0|2,1,0]=3 6 B7R0.6 CC(C)CNC(N)=O 1778648 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.6 CC(C)COC(=O)Cl 2827151 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.6 CC(C)SCC(=O)O 7020300467 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.6 CN(C)CCC(=O)O 1901686 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.6 NC(=O)CCC(N)=O 0125160266 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.6 NC(=O)\C=C/C(=O)O 8653754 [0,0,0,0,0,0|1,0,2]=3 12 B7R0.6 O=C(O)CCC(=O)O 2826054 [0,0,0,0,0,0|1,0,0]=1 13 B7R0.6 O=C(O)\C=C/C(=O)O 6057163 [0,0,0,0,0,0|1,0,2]=3 14 B6R0.4 C#CCOC(C)=O 5012745 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 C=CCOC(=O)Cl 2826141 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.4 CC(=O)CCCCl 1655122 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.4 CC(=O)NCCN 1137830 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.4 CC(=O)OCC#N 11186112 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.4 CC(=O)OCCBr 5662412 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 CCCCC(=O)O 2825609 [1,0,0,0,0,0|0,0,1]=2 21 B6R0.4 CCCCC(C)=O 1366517 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.4 CN(C)CCCO 1275604 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.4 COCCC(=O)O 2816856 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.4 NC(=O)CCCCl 4787221 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.4 NCCCC(=O)O 2825632 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.4 NCCCC(N)=O 15298719 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.4 O=C(Cl)CCCCl 2827553 [1,0,0,0,0,0|2,0,1]=4 28 B8R0.9 CCC(=O)NCC(=O)O 1045425 [0,1,0,0,0,0|1,0,0]=2 29 B8R0.9 COC(=O)CCC(=O)Cl 1051701 [0,1,0,0,0,0|1,0,0]=2 30 B8R0.9 COC(=O)CCC(=O)O 7118292292 [0,1,0,0,0,0|0,0,0]=1 31 B8R0.9 COC(=O)CCC(C)=O 1705437 [0,1,0,0,0,0|0,0,0]=1 32 B8R0.9 COC(=O)NCC(C)=O 6704366 [0,1,0,0,0,0|1,0,0]=2 33 B8R0.9 COC(=O)NCC(C)O 2422677 [0,1,0,0,0,0|1,0,2]=4 34 B8R0.9 NCC(=O)CCC(=O)O 3354642 [0,1,0,0,0,0|0,0,0]=1 35 B8R0.9 NCC(=O)NCC(=O)O 2826850 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.23 C=C(CC(=O)O)C(=O)O 2826658 [0,1,0,0,0,0|1,0,1]=3 37 B8R0.23 CC(=O)CC(N)C(=O)O 4060175 [0,1,0,0,0,0|0,0,0]=1 38 B8R0.23 CC(C)C(O)CC(=O)O 1778824 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.23 CC(C)CC(N)C(=O)O 4060166 [0,1,0,0,0,0|1,0,1]=3 40 B8R0.23 NC(=O)C[C@H](N)C(=O)O 22430423 [0,1,0,0,0,0|1,0,0]=2 41 B8R0.23 NC(=O)C[C@H](N)C(=O)O 4800348 [0,1,0,0,0,0|1,0,0]=2 42 B8R0.23 NC(CC(=O)O)C(=O)O 2826934 [0,1,0,0,0,0|1,0,0]=2 43 B8R0.23 O=C(O)CC(O)C(=O)O 2826980 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.23 O=C(O)CC(S)C(=O)O 2829071 [0,1,0,0,0,0|1,0,0]=2 45 B8R0.29 CN(C)CCS(=O)(=O)O 11185905 [0,1,0,0,0,0|3,0,0]=4 46 B8R0.29 CS(=O)(=O)CCC(=O)O 1277526 [0,1,0,0,0,0|1,0,0]=2 47 B8R0.29 CS(=O)(=O)NCC(=O)O 1045476 [0,1,0,0,0,0|2,0,0]=3 48 B8R1.3 CC1CCC(=O)CC1 2825819 [0,0,0,1,0,0|2,0,1]=4 49 B8R1.3 CN1CCC(=O)CC1 1194262 [0,0,0,1,0,0|3,0,0]=4 50 B8R1.51 CC1(C)CCC(=O)C1 5728759 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.51 O=C1CCS(=O)(=O)O1 1973044 [0,0,0,1,0,0|2,0,0]=3 52 B6R0.2 CC(=O)C=C(C)C 2825513 [0,0,0,0,1,0|2,0,1]=4 53 B6R0.2 CC(=O)CC(C)=O 2825554 [0,0,0,0,1,0|1,0,0]=2 54 B6R0.2 CC(=O)CC(C)C 1366516 [0,0,0,0,1,0|2,0,1]=4 55 B6R0.2 CC(=O)CC(N)=O 2825579 [0,0,0,0,1,0|1,0,0]=2 56 B6R0.2 CC(=O)NC(=N)N 5970317 [0,0,0,0,1,0|3,0,0]=4 57 B6R0.2 CC(C)=CC(=O)O 7017655456 [0,0,0,0,1,0|1,0,1]=3 58 B6R0.2 CC(C)=CC(N)=O 1375172 [0,0,0,0,1,0|2,0,1]=4 59 B6R0.2 CC(C)CC(=O)Cl 1051698 [0,0,0,0,1,0|2,0,1]=4 60 B6R0.2 CC(C)CC(=O)O 2825611 [0,0,0,0,1,0|1,0,1]=3 61 B6R0.2 CN(C)CC(=O)O 15386257 [0,0,0,0,1,0|2,0,0]=3 62 B6R0.2 NC(=O)CC(N)=O 7013010907 [0,0,0,0,1,0|2,0,0]=3 63 B6R0.2 NC(=O)CC(N)=S 7110951060 [0,0,0,0,1,0|2,1,0]=4 64 B6R0.2 NC(=O)C[N+](=O)[O-] 9078835 [0,0,0,0,1,0|2,0,1]=4 65 B6R0.2 O=C(O)CC(=O)O 2825643 [0,0,0,0,1,0|1,0,0]=2 66 B8R0.28 CC(=O)NCCC(=O)O 1046091 [0,0,0,0,0,1|0,0,0]=1 67 B8R0.28 CC(=O)O[Co]OC(C)=O 22430586 [0,0,0,0,0,1|3,0,0]=4 68 B8R0.28 CC(=O)O[Cu]OC(C)=O 6057335 [0,0,0,0,0,1|3,0,0]=4 69 B8R0.28 CC(=O)O[Mn]OC(C)=O 22430377 [0,0,0,0,0,1|3,0,0]=4 70 B8R0.28 CC(=O)O[Zn]OC(C)=O 22430376 [0,0,0,0,0,1|3,0,0]=4 71 B8R0.28 O=C(O)CNCC(=O)O 2826933 [0,0,0,0,0,1|1,0,0]=2 72 B8R0.28 O=C(O)COCC(=O)O 2826979 [0,0,0,0,0,1|1,0,0]=2 73 B5R0.1 C=COC(C)=O 2825364 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.1 CC(=O)CCN 1513437 [2,0,0,0,0,0|1,0,0]=3 75 B5R0.1 CC(C)CC=O 2825368 [2,0,0,0,0,0|1,0,1]=4 76 B5R0.1 CC(C)CCO 2825400 [2,0,0,0,0,0|1,0,1]=4 77 B5R0.1 CCCC(=O)Cl 1051694 [2,0,0,0,0,0|1,0,0]=3 78 B5R0.1 CCCC(=O)O 2825391 [2,0,0,0,0,0|0,0,0]=2 79 B5R0.1 CCCC(C)=O 1366507 [2,0,0,0,0,0|0,0,1]=3 80 B5R0.1 CCC[N+](=O)[O-] 2816671 [2,0,0,0,0,0|1,0,1]=4 81 B5R0.1 CCOC(=O)Cl 2825723 [2,0,0,0,0,0|2,0,0]=4 82 B5R0.1 CCOC(N)=O 2825409 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.1 CN(C)CCO 1275578 [2,0,0,0,0,0|2,0,0]=4 84 B5R0.1 CNCC(=O)O 1972908 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.1 COCC(=O)Cl 1375180 [2,0,0,0,0,0|2,0,0]=4 86 B5R0.1 COCC(=O)O 2825420 [2,0,0,0,0,0|1,0,0]=3 87 B5R0.1 COCC(N)=O 1375171 [2,0,0,0,0,0|2,0,0]=4 88 B5R0.1 C\C=C\C(=O)O 5252226 [2,0,0,0,0,0|0,0,1]=3 89 B5R0.1 N#CCC(=O)O 1519400 [2,0,0,0,0,0|1,0,1]=4 90 B5R0.1 NC(=O)CCBr 4787247 [2,0,0,0,0,0|2,0,0]=4 91 B5R0.1 NCCC(=O)O 2825410 [2,0,0,0,0,0|1,0,0]=3 92 B5R0.1 O=C(O)CCBr 2829509 [2,0,0,0,0,0|1,0,0]=3 93 B5R0.1 O=C(O)CCCl 2825726 [2,0,0,0,0,0|1,0,0]=3 94 B5R0.1 O=C(O)CCO 2255842 [2,0,0,0,0,0|0,0,1]=3 95 B5R0.1 O=C(O)CCS 2825675 [2,0,0,0,0,0|0,1,0]=3 96 B5R0.2 COCCCO 2422039 [2,0,0,0,0,0|1,0,1]=4 97 B5R0.2 O=CNNC=O 22430279 [2,0,0,0,0,0|2,0,0]=4 98 B7R0.2 CC(=O)NC(C)CO 1272770 [1,1,0,0,0,0|1,0,1]=4 99 B7R0.2 CCC(N)CC(=O)O 6300639 [1,1,0,0,0,0|0,0,1]=3 100 B7R0.3 COC(=O)CCC#N 1901659 [1,1,0,0,0,0|1,0,1]=4 101 B7R0.3 COC(=O)CCCCl 2818237 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.3 COC(=O)CCCN 2193664 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.3 COC(=O)CCCO 2826064 [1,1,0,0,0,0|0,0,1]=3 104 B7R0.3 COC(=O)CNC=O 9078838 [1,1,0,0,0,0|1,0,0]=3 105 B7R0.3 COCCC(=O)NN 2422264 [1,1,0,0,0,0|2,0,0]=4 106 B7R0.3 COCCC(=O)OC 2826062 [1,1,0,0,0,0|1,0,0]=3 107 B7R0.3 O=C(CCCCl)O[Na] 22430554 [1,1,0,0,0,0|1,0,1]=4 108 B7R0.4 C=CCSCC(=O)O 1193528 [1,1,0,0,0,0|0,0,1]=3 109 B7R0.4 CC(=O)CCCC#N 1287039 [1,1,0,0,0,0|1,0,1]=4 110 B7R0.4 CC(=O)NCCC#N 1023291 [1,1,0,0,0,0|1,0,1]=4 111 B7R0.4 CC(=O)NCCCN 1137947 [1,1,0,0,0,0|1,0,1]=4 112 B7R0.4 CC(=O)NCCCO 1014746 [1,1,0,0,0,0|0,0,1]=3 113 B7R0.4 CC(=O)NCCON 1366560 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.4 CCCCNC(N)=O 1778647 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.4 CSCCCC(=O)O 2122646 [1,1,0,0,0,0|0,0,1]=3 116 B7R0.4 C\C=C\C=C\C(=O)O 5810252 [1,1,0,0,0,0|0,0,2]=4 117 B7R0.4 NCCCCC(=O)O 2817193 [1,1,0,0,0,0|0,0,1]=3 118 B7R0.4 NCCSCC(=O)O 2119083 [1,1,0,0,0,0|1,0,1]=4 119 B7R0.4 NOCCCC(=O)O 6850961 [1,1,0,0,0,0|0,0,2]=4 120 B7R0.4 O=C(O)CCCCBr 22430367 [1,1,0,0,0,0|0,0,1]=3 121 B7R0.5 CCCC(N)C(=O)O 2817191 [1,1,0,0,0,0|0,0,1]=3 122 B7R0.9 CC(=O)CC(C)(C)O 2825998 [0,1,0,0,1,0|1,0,1]=4 123 B7R0.9 CC(C)(C)CC(=O)O 1499901 [0,1,0,0,1,0|1,0,1]=4 124 B7R0.9 C[N+](C)(C)CC(=O)O 22430433 [0,1,0,0,1,0|2,0,0]=4 125 B7R0.16 CC(=O)C(Cl)C(C)=O 2827033 [0,1,0,0,1,0|1,0,0]=3 126 B7R0.16 CC(C)C(N)C(=O)O 2826029 [0,1,0,0,1,0|1,0,1]=4 127 B7R0.16 CC(C)[C@H](N)C(=O)O 4434592 [0,1,0,0,1,0|1,0,1]=4 128 B7R0.16 CC(O)C(N)C(=O)O 2826109 [0,1,0,0,1,0|0,0,2]=4 129 B9R0.1 COC(=O)CCCC(=O)Cl 1444391 [0,1,0,0,0,1|1,0,0]=3 130 B9R0.1 COC(=O)CCC[N+](=O)[O-] 5155614 [0,1,0,0,0,1|1,0,1]=4 131 B9R0.1 COC(=O)CCNC(N)=O 2828565 [0,1,0,0,0,1|1,0,0]=3 132 B9R0.1 NCC(=O)CCCC(=O)O 4058019 [0,1,0,0,0,1|0,0,0]=2 133 B9R0.1 NCC(=O)ONCC(=O)O 22430442 [0,1,0,0,0,1|1,0,0]=3 134 B9R0.7 CS(=O)CCC(N)C(=O)O 12488930 [0,1,0,0,0,1|1,0,0]=3 135 B9R0.7 NC(=O)CCC(N)C(=O)O 2828563 [0,1,0,0,0,1|1,0,0]=3 136 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 22430649 [0,1,0,0,0,1|1,0,0]=3 137 B9R0.7 O=C(O)CCC(=O)C(=O)O 2828548 [0,1,0,0,0,1|1,0,0]=3 138 B9R0.53 CC(C)CC(O)CC(=O)O 1779113 [0,1,0,0,0,1|1,0,1]=4 139 B9R0.56 CS(=O)(=O)CCCC(=O)O 2122696 [0,1,0,0,0,1|1,0,0]=3 140 B9R0.56 CS(=O)(=O)NCCC(=O)O 1046146 [0,1,0,0,0,1|1,0,0]=3 141 B9R0.21 COC(=O)CCS(=O)(=O)Cl 7020430823 [0,2,0,0,0,0|1,0,1]=4 142 B9R0.24 COC(=O)C#CC(=O)OC 22430525 [0,2,0,0,0,0|0,0,2]=4 143 B9R0.24 COC(=O)CCC(=O)CBr 1978172 [0,2,0,0,0,0|0,0,0]=2 144 B9R0.24 COC(=O)CCC(=O)CN 4058020 [0,2,0,0,0,0|0,0,0]=2 145 B9R0.24 COC(=O)\C=C/C(=O)OC 8653780 [0,2,0,0,0,0|0,0,2]=4 146 B9R0.42 CCC(=O)CC(N)C(=O)O 5810825 [0,2,0,0,0,0|0,0,0]=2 147 B9R0.42 CCC(=O)N[C@@H](C)C(=O)O 2653449 [0,2,0,0,0,0|1,0,0]=3 148 B9R0.42 COC(=O)CC(Br)C(C)=O 1978173 [0,2,0,0,0,0|0,0,0]=2 149 B9R0.42 COC(=O)CC(N)C(=O)O 4787246 [0,2,0,0,0,0|0,0,0]=2 150 B9R0.48 CCOC(=O)CCC(C)=O 2819206 [0,2,0,0,0,0|0,0,0]=2 151 B9R0.11 CC(C)CC(C)(F)C(=O)O 6061103 [0,2,0,0,0,0|1,0,1]=4 152 B9R0.11 CC(C)CC(C)(O)C(=O)O 2287207 [0,2,0,0,0,0|1,0,1]=4 153 B9R0.39 NCC(CC(=O)O)C(=O)O 6923408 [0,2,0,0,0,0|1,0,0]=3 154 B9R0.79 CC(C(=O)O)C(O)C(=O)O 3355078 [0,2,0,0,0,0|1,0,0]=3 155 B9R0.79 O=C(O)C(O)C(O)C(=O)O 0107320092 [0,2,0,0,0,0|1,0,0]=3 156 B9R0.79 O=C(O)C(O)C(O)C(=O)O 8916358 [0,2,0,0,0,0|1,0,0]=3 157 B7R1.2 CC1=CC(=O)CC1 2825479 [1,0,0,1,0,0|1,0,0]=3 158 B7R1.2 CC1CCC(=O)O1 2816763 [1,0,0,1,0,0|0,0,1]=3 159 B7R1.2 CC1CNC(=O)O1 7139625 [1,0,0,1,0,0|1,0,1]=4 160 B7R1.2 CC1COC(=O)O1 2816808 [1,0,0,1,0,0|1,0,1]=4 161 B7R1.2 O=C1C=CC(=O)O1 2825505 [1,0,0,1,0,0|0,0,2]=4 162 B7R1.2 O=C1CC(O)CN1 6849800 [1,0,0,1,0,0|1,0,1]=4 163 B7R1.2 O=C1CCC(=O)N1 2825527 [1,0,0,1,0,0|1,0,0]=3 164 B7R1.2 O=C1CCC(=O)O1 2825548 [1,0,0,1,0,0|0,0,0]=2 165 B7R1.2 O=C1CCC(O)O1 7133026 [1,0,0,1,0,0|0,0,2]=4 166 B7R1.2 O=C1CSC(=O)N1 7112440002 [1,0,0,1,0,0|2,0,0]=4 167 B7R1.3 O=C1CCCCC1 2825514 [1,0,0,1,0,0|1,0,1]=4 168 B7R1.3 O=C1CCCCO1 22430347 [1,0,0,1,0,0|0,0,1]=3 169 B7R1.3 O=C1CCCNC1 4666770 [1,0,0,1,0,0|1,0,1]=4 170 B7R1.3 O=C1CCNCC1 2829687 [1,0,0,1,0,0|2,0,0]=4 171 B7R1.3 O=C1CCNCC1 4434999 [1,0,0,1,0,0|2,0,0]=4 172 B7R1.3 O=C1CCOCC1 2816764 [1,0,0,1,0,0|2,0,0]=4 173 B7R1.18 O=C(O)C1CCC1 22430500 [1,0,0,1,0,0|0,0,1]=3 174 B9R1.35 NC(=O)C1CNC(=O)C1 5008540 [0,0,0,1,0,1|1,0,0]=3 175 B9R1.35 O=C(O)C1CC(O)CN1 2826745 [0,0,0,1,0,1|0,0,2]=4 176 B9R1.35 O=C1CC(C(=O)O)NN1 3665879 [0,0,0,1,0,1|1,0,0]=3 177 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O 6923387 [0,0,0,1,0,1|1,0,0]=3 178 B5R0.5 C=C(C)C(=O)O 2825357 [0,0,0,0,2,0|1,0,0]=3 179 B5R0.5 CC(=O)C(=O)O 2825388 [0,0,0,0,2,0|0,0,0]=2 180 B5R0.5 CC(=O)C(C)=O 2825359 [0,0,0,0,2,0|1,0,0]=3 181 B5R0.5 CC(=O)C(C)O 2825393 [0,0,0,0,2,0|1,0,1]=4 182 B5R0.5 CC(Br)C(=O)O 2829508 [0,0,0,0,2,0|1,0,1]=4 183 B5R0.5 CC(C)C(=O)O 1201986 [0,0,0,0,2,0|1,0,1]=4 184 B5R0.5 CC(N)C(=O)O 7216850010 [0,0,0,0,2,0|1,0,1]=4 185 B5R0.5 CC(O)C(=O)O 2825419 [0,0,0,0,2,0|0,0,2]=4 186 B5R0.5 CC(S)C(=O)O 2120474 [0,0,0,0,2,0|0,1,1]=4 187 B5R0.5 C[C@H](N)C(=O)O 22430475 [0,0,0,0,2,0|1,0,1]=4 188 B9R0.55 CC(=O)NCCNC(C)=O 2828141 [0,0,0,0,0,2|1,0,0]=3 189 B9R0.55 O=C(O)CCCCC(=O)O 2828552 [0,0,0,0,0,2|1,0,0]=3