0 B7R0.6 CC(=O)CCC(=O)O 2825979 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.6 CC(=O)CCC(C)=O 2825897 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 CC(=O)CNC(C)=O 3354373 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 CC(=O)CSC(C)C 2652748 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 CC(=O)NCC(=O)O 1045424 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.6 CC(=O)OCC(N)=S 11186116 [0,0,0,0,0,0|3,1,0]=4 6 B7R0.6 CC(=O)\C=C\N(C)C 6923420 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.6 CC(C)CNC(N)=O 1778648 [0,0,0,0,0,0|2,0,2]=4 8 B7R0.6 CC(C)COC(=O)Cl 2827151 [0,0,0,0,0,0|2,0,2]=4 9 B7R0.6 CC(C)SCC(=O)O 7020300467 [0,0,0,0,0,0|1,0,1]=2 10 B7R0.6 CN(C)CCC(=O)O 1901686 [0,0,0,0,0,0|1,0,1]=2 11 B7R0.6 CN(C)\C=C\C(N)=S 2084336 [0,0,0,0,0,0|2,1,1]=4 12 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 7135507 [0,0,0,0,0,0|2,0,2]=4 13 B7R0.6 NC(=O)CCC(N)=O 0125160266 [0,0,0,0,0,0|3,0,1]=4 14 B7R0.6 NC(=O)\C=C/C(=O)O 8653754 [0,0,0,0,0,0|2,0,1]=3 15 B7R0.6 O=C(O)CCC(=O)O 2826054 [0,0,0,0,0,0|2,0,1]=3 16 B7R0.6 O=C(O)\C=C/C(=O)O 6057163 [0,0,0,0,0,0|2,0,1]=3 17 B6R0.4 CC(C)OCCO 2825651 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.4 CCCCC(=O)O 2825609 [1,0,0,0,0,0|0,0,2]=3 19 B6R0.4 CCCCC(C)=O 1366517 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.4 CN(C)CCCO 1275604 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.4 COCCC(=O)O 2816856 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.4 CO\C=C\C(C)=O 6923419 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.4 NCCCC(=O)O 2825632 [1,0,0,0,0,0|1,0,2]=4 24 B8R0.9 CCC(=O)NCC(=O)O 1045425 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.9 COC(=O)CCC(=O)Cl 1051701 [0,1,0,0,0,0|2,0,1]=4 26 B8R0.9 COC(=O)CCC(=O)O 7118292292 [0,1,0,0,0,0|1,0,1]=3 27 B8R0.9 COC(=O)CCC(C)=O 1705437 [0,1,0,0,0,0|1,0,1]=3 28 B8R0.9 COC(=O)NCC(C)=O 6704366 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.9 NCC(=O)CCC(=O)O 3354642 [0,1,0,0,0,0|1,0,1]=3 30 B8R0.9 NCC(=O)NCC(=O)O 2826850 [0,1,0,0,0,0|2,0,0]=3 31 B8R0.23 C=C(CC(=O)O)C(=O)O 2826658 [0,1,0,0,0,0|2,0,0]=3 32 B8R0.23 CC(=O)CC(=O)N(C)C 2826562 [0,1,0,0,0,0|2,0,0]=3 33 B8R0.23 CC(=O)CC(N)C(=O)O 4060175 [0,1,0,0,0,0|1,0,1]=3 34 B8R0.23 CC(C)C(=O)NC(N)=O 15380308 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.23 CC(C)C(O)CC(=O)O 1778824 [0,1,0,0,0,0|0,0,2]=3 36 B8R0.23 CC(C)CC(N)C(=O)O 4060166 [0,1,0,0,0,0|0,0,2]=3 37 B8R0.23 NC(=O)C[C@H](N)C(=O)O 22430423 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.23 NC(=O)C[C@H](N)C(=O)O 4800348 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.23 NC(CC(=O)O)C(=O)O 2826934 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.23 O=C(O)CC(O)C(=O)O 2826980 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.23 O=C(O)CC(S)C(=O)O 2829071 [0,1,0,0,0,0|2,0,1]=4 42 B8R0.29 CN(C)CCS(=O)(=O)O 11185905 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.29 CS(=O)(=O)CCC(=O)O 1277526 [0,1,0,0,0,0|2,0,1]=4 44 B8R0.29 CS(=O)(=O)NCC(=O)O 1045476 [0,1,0,0,0,0|3,0,0]=4 45 B8R1.3 CC1=CC=C(O)C=C1 2825707 [0,0,0,1,0,0|1,0,2]=4 46 B8R1.3 CC1=CNC(=O)C=C1 2024673 [0,0,0,1,0,0|1,0,2]=4 47 B8R1.3 CC1=NC=C(O)C=C1 2816909 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.3 CC1CCC(=O)CC1 2825819 [0,0,0,1,0,0|1,0,2]=4 49 B8R1.3 CN1CCC(=O)CC1 1194262 [0,0,0,1,0,0|2,0,1]=4 50 B8R1.35 NC(=O)CNC1CC1 1778623 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.51 CC1(C)CCC(=O)C1 5728759 [0,0,0,1,0,0|1,0,2]=4 52 B6R0.2 CC(=O)C=C(C)C 2825513 [0,0,0,0,1,0|1,0,0]=2 53 B6R0.2 CC(=O)CC(C)=O 2825554 [0,0,0,0,1,0|2,0,0]=3 54 B6R0.2 CC(=O)CC(C)C 1366516 [0,0,0,0,1,0|1,0,1]=3 55 B6R0.2 CC(=O)CC(N)=O 2825579 [0,0,0,0,1,0|2,0,0]=3 56 B6R0.2 CC(C)=CC(=O)O 7017655456 [0,0,0,0,1,0|0,0,0]=1 57 B6R0.2 CC(C)=CC(N)=O 1375172 [0,0,0,0,1,0|1,0,0]=2 58 B6R0.2 CC(C)=C[N+](=O)[O-] 4061406 [0,0,0,0,1,0|1,0,1]=3 59 B6R0.2 CC(C)CC(=O)Cl 1051698 [0,0,0,0,1,0|1,0,1]=3 60 B6R0.2 CC(C)CC(=O)O 2825611 [0,0,0,0,1,0|0,0,1]=2 61 B6R0.2 CN(C)CC(=O)O 15386257 [0,0,0,0,1,0|1,0,0]=2 62 B6R0.2 C\C([O-])=C\[N+](=O)[O-] 4061390 [0,0,0,0,1,0|2,0,1]=4 63 B6R0.2 NC(=O)CC(N)=O 7013010907 [0,0,0,0,1,0|3,0,0]=4 64 B6R0.2 NC(=O)CC(N)=S 7110951060 [0,0,0,0,1,0|3,0,0]=4 65 B6R0.2 O=C(O)CC(=O)O 2825643 [0,0,0,0,1,0|2,0,0]=3 66 B8R0.28 CC(=O)NCCC(=O)O 1046091 [0,0,0,0,0,1|1,0,1]=3 67 B8R0.28 O=C(O)CNCC(=O)O 2826933 [0,0,0,0,0,1|2,0,1]=4 68 B8R0.28 O=C(O)COCC(=O)O 2826979 [0,0,0,0,0,1|2,0,1]=4 69 B5R0.1 C=COC(C)=O 2825364 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 CC(C)=CCBr 22430446 [2,0,0,0,0,0|1,0,0]=3 71 B5R0.1 CC(C)CC=O 2825368 [2,0,0,0,0,0|0,0,1]=3 72 B5R0.1 CC(C)CCO 2825400 [2,0,0,0,0,0|0,0,2]=4 73 B5R0.1 CCCC(=O)Cl 1051694 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.1 CCCC(=O)O 2825391 [2,0,0,0,0,0|0,0,1]=3 75 B5R0.1 CCCC(C)=O 1366507 [2,0,0,0,0,0|1,0,1]=4 76 B5R0.1 CN(C)CCO 1275578 [2,0,0,0,0,0|1,0,1]=4 77 B5R0.1 CNCC(=O)O 1972908 [2,0,0,0,0,0|1,0,0]=3 78 B5R0.1 COCC(=O)Cl 1375180 [2,0,0,0,0,0|2,0,0]=4 79 B5R0.1 COCC(=O)O 2825420 [2,0,0,0,0,0|1,0,0]=3 80 B5R0.1 COCC(N)=O 1375171 [2,0,0,0,0,0|2,0,0]=4 81 B5R0.1 C\C=C\C(=O)O 5252226 [2,0,0,0,0,0|0,0,0]=2 82 B5R0.1 N#CCC(=O)O 1519400 [2,0,0,0,0,0|1,0,1]=4 83 B5R0.1 NCCC(=O)O 2825410 [2,0,0,0,0,0|1,0,1]=4 84 B5R0.1 O=C(O)CCBr 2829509 [2,0,0,0,0,0|1,0,1]=4 85 B5R0.1 O=C(O)CCCl 2825726 [2,0,0,0,0,0|1,0,1]=4 86 B5R0.1 O=C(O)CCO 2255842 [2,0,0,0,0,0|1,0,1]=4 87 B5R0.1 O=C(O)CCS 2825675 [2,0,0,0,0,0|1,0,1]=4 88 B7R0.2 CCC(N)CC(=O)O 6300639 [1,1,0,0,0,0|0,0,2]=4 89 B7R0.2 COC(=O)CC(=O)Cl 2827150 [1,1,0,0,0,0|2,0,0]=4 90 B7R0.2 COC(=O)CC(C)=O 2825978 [1,1,0,0,0,0|2,0,0]=4 91 B7R0.3 COC(=O)CNC=O 9078838 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.3 COCCC(=O)OC 2826062 [1,1,0,0,0,0|1,0,1]=4 93 B7R0.4 C=CCSCC(=O)O 1193528 [1,1,0,0,0,0|0,0,2]=4 94 B7R0.4 CSCCCC(=O)O 2122646 [1,1,0,0,0,0|0,0,2]=4 95 B7R0.4 C\C=C\C=C\C(=O)O 5810252 [1,1,0,0,0,0|0,0,1]=3 96 B7R0.4 NCCCCC(=O)O 2817193 [1,1,0,0,0,0|0,0,2]=4 97 B7R0.4 NCCSCC(=O)O 2119083 [1,1,0,0,0,0|1,0,1]=4 98 B7R0.4 O=C(O)CCCCBr 22430367 [1,1,0,0,0,0|0,0,2]=4 99 B7R0.5 CCCC(N)C(=O)O 2817191 [1,1,0,0,0,0|0,0,2]=4 100 B7R0.9 CC(=O)CC(C)(C)O 2825998 [0,1,0,0,1,0|1,0,1]=4 101 B7R0.9 CC(C)(C)CC(=O)O 1499901 [0,1,0,0,1,0|0,0,1]=3 102 B7R0.9 C[N+](C)(C)CC(=O)O 22430433 [0,1,0,0,1,0|1,0,0]=3 103 B7R0.16 C=C(C(=O)O)C(C)C 3354367 [0,1,0,0,1,0|0,0,1]=3 104 B7R0.16 CC(=O)C(Cl)C(C)=O 2827033 [0,1,0,0,1,0|2,0,0]=4 105 B7R0.16 CC(C)C(Br)C(=O)Cl 2204585 [0,1,0,0,1,0|1,0,1]=4 106 B7R0.16 CC(C)C(N)C(=O)O 2826029 [0,1,0,0,1,0|0,0,1]=3 107 B7R0.16 CC(C)[C@H](N)C(=O)O 4434592 [0,1,0,0,1,0|0,0,1]=3 108 B7R0.16 CC(O)C(N)C(=O)O 2826109 [0,1,0,0,1,0|1,0,1]=4 109 B9R0.1 NCC(=O)CCCC(=O)O 4058019 [0,1,0,0,0,1|1,0,1]=4 110 B9R0.1 NCC(=O)ONCC(=O)O 22430442 [0,1,0,0,0,1|2,0,0]=4 111 B9R0.7 O=C(O)CCC(=O)C(=O)O 2828548 [0,1,0,0,0,1|2,0,0]=4 112 B9R0.53 CC(=O)CC(=O)OC(C)C 2828123 [0,1,0,0,0,1|1,0,1]=4 113 B9R0.53 CC(C)CC(O)CC(=O)O 1779113 [0,1,0,0,0,1|0,0,2]=4 114 B9R0.24 COC(=O)CCC(=O)CBr 1978172 [0,2,0,0,0,0|1,0,1]=4 115 B9R0.24 COC(=O)CCC(=O)CN 4058020 [0,2,0,0,0,0|1,0,1]=4 116 B9R0.24 COC(=O)\C=C/C(=O)OC 8653780 [0,2,0,0,0,0|1,0,1]=4 117 B9R0.42 CCC(=O)CC(N)C(=O)O 5810825 [0,2,0,0,0,0|1,0,1]=4 118 B9R0.42 CCC(=O)N[C@@H](C)C(=O)O 2653449 [0,2,0,0,0,0|2,0,0]=4 119 B9R0.42 COC(=O)CC(Br)C(C)=O 1978173 [0,2,0,0,0,0|1,0,1]=4 120 B9R0.42 COC(=O)CC(N)C(=O)O 4787246 [0,2,0,0,0,0|1,0,1]=4 121 B9R0.48 CCOC(=O)CCC(C)=O 2819206 [0,2,0,0,0,0|1,0,1]=4 122 B9R0.11 CC(C)CC(C)(F)C(=O)O 6061103 [0,2,0,0,0,0|0,0,2]=4 123 B9R0.11 CC(C)CC(C)(O)C(=O)O 2287207 [0,2,0,0,0,0|0,0,2]=4 124 B9R0.79 CC(=O)C(Cl)C(=O)N(C)C 2832821 [0,2,0,0,0,0|2,0,0]=4 125 B7R1.2 CC1=CC(=O)CC1 2825479 [1,0,0,1,0,0|0,0,2]=4 126 B7R1.2 CC1=CSC(=O)N1 2825947 [1,0,0,1,0,0|2,0,0]=4 127 B7R1.2 CC1=CSC(O)=N1 3354376 [1,0,0,1,0,0|2,0,0]=4 128 B7R1.2 CC1CCC(=O)O1 2816763 [1,0,0,1,0,0|0,0,2]=4 129 B7R1.2 O=C1C=CC(=O)O1 2825505 [1,0,0,1,0,0|1,0,1]=4 130 B7R1.2 O=C1CCC(=O)O1 2825548 [1,0,0,1,0,0|1,0,1]=4 131 B7R1.3 O=C1CCCCO1 22430347 [1,0,0,1,0,0|0,0,2]=4 132 B7R1.14 O=S1(=O)CC=CC1 2826074 [1,0,0,1,0,0|1,0,1]=4 133 B7R1.18 O=C(O)C1CCC1 22430500 [1,0,0,1,0,0|0,0,2]=4 134 B9R1.35 CC1=CC=C(C(=O)O)O1 2215003 [0,0,0,1,0,1|1,0,1]=4 135 B9R1.35 CC1=NC=C(C(=O)O)S1 1118927 [0,0,0,1,0,1|1,0,1]=4 136 B9R1.35 O=C1CC(C(=O)O)NN1 3665879 [0,0,0,1,0,1|2,0,0]=4 137 B9R1.10 CC1(C)OCC(=O)CO1 4811156 [0,1,0,1,0,0|1,0,1]=4 138 B9R1.69 CC1=CC=C(O)C=C1C 1506571 [0,1,0,1,0,0|1,0,1]=4 139 B5R0.5 C=C(C)C(=O)O 2825357 [0,0,0,0,2,0|0,0,1]=3 140 B5R0.5 CC(=O)C(=O)O 2825388 [0,0,0,0,2,0|1,0,0]=3 141 B5R0.5 CC(=O)C(C)=O 2825359 [0,0,0,0,2,0|2,0,0]=4 142 B5R0.5 CC(=O)C(C)C 2825372 [0,0,0,0,2,0|1,0,1]=4 143 B5R0.5 CC(=O)N(C)C 2825378 [0,0,0,0,2,0|2,0,0]=4 144 B5R0.5 CC(Br)C(=O)O 2829508 [0,0,0,0,2,0|1,0,1]=4 145 B5R0.5 CC(C)C(=O)Cl 1051695 [0,0,0,0,2,0|1,0,1]=4 146 B5R0.5 CC(C)C(=O)O 1201986 [0,0,0,0,2,0|0,0,1]=3 147 B5R0.5 CC(C)C(N)=O 1375169 [0,0,0,0,2,0|1,0,1]=4 148 B5R0.5 CC(N)C(=O)O 7216850010 [0,0,0,0,2,0|1,0,1]=4 149 B5R0.5 CC(O)C(=O)O 2825419 [0,0,0,0,2,0|1,0,1]=4 150 B5R0.5 CC(S)C(=O)O 2120474 [0,0,0,0,2,0|1,0,1]=4 151 B5R0.5 CN(C)C(=O)Cl 2197768 [0,0,0,0,2,0|2,0,0]=4 152 B5R0.5 C[C@H](N)C(=O)O 22430475 [0,0,0,0,2,0|1,0,1]=4