0 B7R0.6 CC(=O)NCC(=O)O AC-22388 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.6 CC(C)NCC(=O)O AC-84846 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.4 CC(=O)CCCBr AC-77239 [1,0,0,0,0,0|1,0,1]=3 3 B6R0.4 CC(=O)CCCCl AC-35279 [1,0,0,0,0,0|1,0,1]=3 4 B6R0.4 CCCCB(O)O AC-11281 [1,0,0,0,0,0|1,0,2]=4 5 B6R0.4 CNCCC(C)=O AC-83135 [1,0,0,0,0,0|2,0,0]=3 6 B6R0.4 N#CCCC(=O)O AC-79263 [1,0,0,0,0,0|1,0,1]=3 7 B6R0.4 NCCCC(=O)O AC-22540 [1,0,0,0,0,0|1,0,1]=3 8 B6R0.4 O=C(O)CCCBr AC-34557 [1,0,0,0,0,0|1,0,1]=3 9 B8R0.23 CC(C)CC(Br)C(=O)O AC-77294 [0,1,0,0,0,0|1,0,1]=3 10 B8R0.23 CC(C)CC(N)C(=O)O AC-10289 [0,1,0,0,0,0|1,0,1]=3 11 B8R0.23 CC(C)CC(O)C(=O)O AC-83999 [0,1,0,0,0,0|1,0,1]=3 12 B8R0.23 CC(C)C[C@@H](N)C(=O)O AC-16501 [0,1,0,0,0,0|1,0,1]=3 13 B8R0.23 CC(C)[C@@H](N)CC(=O)O AC-81175 [0,1,0,0,0,0|1,0,1]=3 14 B8R0.23 CN(CC(=O)O)C(=N)N AC-83696 [0,1,0,0,0,0|3,0,0]=4 15 B8R0.23 C\C(=C\C(=O)O)C(=O)O AC-86741 [0,1,0,0,0,0|1,0,2]=4 16 B8R0.23 NC(=O)C[C@@H](N)C(=O)O AC-76859 [0,1,0,0,0,0|1,0,0]=2 17 B8R0.29 CC(C)(C)NCC(=O)O AC-63194 [0,1,0,0,0,0|2,0,1]=4 18 B8R1.3 CC1=NNC(=O)CC1 AC-23292 [0,0,0,1,0,0|2,0,0]=3 19 B8R1.3 CN1CCC(=O)CC1 AC-40555 [0,0,0,1,0,0|3,0,0]=4 20 B8R1.3 O=C1CCC(=O)CC1 AC-15275 [0,0,0,1,0,0|1,0,0]=2 21 B8R1.3 O=C1CCC(=O)NC1 AC-63916 [0,0,0,1,0,0|1,0,0]=2 22 B8R1.3 O=C1CCC(O)CC1 AC-37934 [0,0,0,1,0,0|1,0,1]=3 23 B8R1.23 CC1CC(C(=O)O)C1 AC-41624 [0,0,0,1,0,0|1,0,1]=3 24 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 AC-79281 [0,0,0,1,0,0|1,0,1]=3 25 B8R1.23 O=C(O)C1CC(Cl)C1 AC-88521 [0,0,0,1,0,0|1,0,1]=3 26 B8R1.23 O=C(O)C1CC(F)C1 AC-29373 [0,0,0,1,0,0|1,0,1]=3 27 B8R1.23 O=C(O)C1CC(O)C1 AC-37931 [0,0,0,1,0,0|0,0,2]=3 28 B8R1.23 O=C(O)[C@H]1C[C@@H](O)C1 AC-41630 [0,0,0,1,0,0|0,0,2]=3 29 B8R1.35 O=C(O)CCC1CC1 AC-45156 [0,0,0,1,0,0|1,0,1]=3 30 B8R1.35 O=C(O)CNC1CC1 AC-94098 [0,0,0,1,0,0|2,0,1]=4 31 B8R1.51 CC1(C)CCC(=O)N1 AC-44987 [0,0,0,1,0,0|2,0,1]=4 32 B8R1.51 CC1(C)CCC(=O)O1 AC-83139 [0,0,0,1,0,0|1,0,1]=3 33 B8R1.77 CC1(C)CC1C(=O)O AC-93733 [0,0,0,1,0,0|1,0,1]=3 34 B8R1.77 CC1(C)C[C@@H]1C(=O)O AC-77496 [0,0,0,1,0,0|1,0,1]=3 35 B6R0.2 C[C@@H](O)CC(=O)O AC-81110 [0,0,0,0,1,0|0,0,2]=3 36 B6R0.2 C[C@@H](O)CC(=O)[O-] AC-77270 [0,0,0,0,1,0|0,0,3]=4 37 B6R0.2 C[C@H](N)CC(=O)O AC-77208 [0,0,0,0,1,0|1,0,1]=3 38 B6R0.2 N=C(O)NC(N)=O AC-76846 [0,0,0,0,1,0|3,0,0]=4 39 B6R0.2 NC(=O)CC(N)=O AC-65081 [0,0,0,0,1,0|2,0,0]=3 40 B8R0.28 CN(C)CCCC(=O)O AC-51576 [0,0,0,0,0,1|2,0,0]=3 41 B8R0.28 CN(C)C\C=C\C(=O)O AC-71519 [0,0,0,0,0,1|2,0,1]=4 42 B8R0.28 CN(C)C\C=C\C(=O)O AC-77445 [0,0,0,0,0,1|2,0,1]=4 43 B5R0.1 C[C@@H](N)CCO AC-68296 [2,0,0,0,0,0|1,0,1]=4 44 B5R0.2 O=CNNC=O AC-57355 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.2 NCC(O)CC(=O)O AC-58569 [1,1,0,0,0,0|1,0,1]=4 46 B7R0.2 NC[C@H](O)CC(=O)O AC-19148 [1,1,0,0,0,0|1,0,1]=4 47 B7R0.3 COC(=O)CCCN AC-34788 [1,1,0,0,0,0|1,0,1]=4 48 B7R0.4 C=CCNCC(=O)O AC-32135 [1,1,0,0,0,0|0,0,1]=3 49 B7R0.4 CC(=O)CCCCBr AC-77132 [1,1,0,0,0,0|1,0,1]=4 50 B7R0.4 CNCCCC(=O)O AC-81313 [1,1,0,0,0,0|0,0,1]=3 51 B7R0.5 C#CC[C@@H](N)C(=O)O AC-63825 [1,1,0,0,0,0|0,0,2]=4 52 B7R0.5 C=CC[C@H](N)C(=O)O AC-16624 [1,1,0,0,0,0|0,0,1]=3 53 B7R0.5 CCC[C@H](N)C(=O)O AC-15512 [1,1,0,0,0,0|0,0,1]=3 54 B7R0.5 COC[C@@H](N)C(=O)O AC-72094 [1,1,0,0,0,0|1,0,0]=3 55 B7R0.5 NC(CCO)C(=O)O AC-65691 [1,1,0,0,0,0|0,0,2]=4 56 B7R0.5 NCCC(N)C(=O)O AC-27327 [1,1,0,0,0,0|1,0,1]=4 57 B7R0.5 NCC[C@H](O)C(=O)O AC-10736 [1,1,0,0,0,0|1,0,1]=4 58 B7R0.5 N[C@H](CCO)C(=O)O AC-65692 [1,1,0,0,0,0|0,0,2]=4 59 B7R0.9 CC(C)(C)CC(=O)O AC-14005 [0,1,0,0,1,0|1,0,1]=4 60 B7R0.9 CC(C)(N)CC(=O)O AC-76582 [0,1,0,0,1,0|1,0,1]=4 61 B7R0.9 CS(=O)(=O)CC(=O)O AC-76118 [0,1,0,0,1,0|1,0,0]=3 62 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O AC-11380 [0,1,0,0,1,0|0,0,2]=4 63 B7R0.16 NC(=O)C(N)C(N)=O AC-32075 [0,1,0,0,1,0|2,0,0]=4 64 B9R0.7 N=C(N)NC[C@H](N)C(=O)O AC-58517 [0,1,0,0,0,1|2,0,0]=4 65 B9R0.7 NC(=O)CCC(N)C(=O)O AC-17051 [0,1,0,0,0,1|1,0,0]=3 66 B9R0.7 NC(=O)[C@H](N)CCC(=O)O AC-80669 [0,1,0,0,0,1|1,0,0]=3 67 B9R0.7 NC(CCC(=O)O)C(=O)O AC-65809 [0,1,0,0,0,1|1,0,0]=3 68 B9R0.7 N[C@H](CCC(=O)O)C(=O)O AC-10287 [0,1,0,0,0,1|1,0,0]=3 69 B9R0.7 O=C(O)CCC(=O)C(=O)O AC-30094 [0,1,0,0,0,1|1,0,0]=3 70 B9R0.53 O=C(O)CC(=O)CC(=O)O AC-24099 [0,1,0,0,0,1|1,0,0]=3 71 B9R0.23 C=C(NC(C)=O)C(=O)OC AC-43867 [0,2,0,0,0,0|1,0,1]=4 72 B9R0.42 C=C(CC(=O)OC)C(=O)O AC-86676 [0,2,0,0,0,0|0,0,1]=3 73 B9R0.48 CCOC(=O)CCC(=O)O AC-28768 [0,2,0,0,0,0|0,0,0]=2 74 B9R0.48 CCOC(=O)CCC(N)=O AC-66589 [0,2,0,0,0,0|1,0,0]=3 75 B9R0.48 CCOC(=O)CNC(C)=O AC-28803 [0,2,0,0,0,0|1,0,0]=3 76 B9R0.48 CCOC(=O)\C=C\C(=O)O AC-19101 [0,2,0,0,0,0|0,0,2]=4 77 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl AC-15168 [0,2,0,0,0,0|2,0,0]=4 78 B9R0.11 CC(C)(CC(=O)O)C(=O)O AC-76953 [0,2,0,0,0,0|1,0,0]=3 79 B9R0.79 CC(C)C(O)C(N)C(=O)O AC-86417 [0,2,0,0,0,0|1,0,1]=4 80 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O AC-74093 [0,2,0,0,0,0|1,0,0]=3 81 B9R0.79 O=C(O)C(O)C(O)C(=O)O AC-37986 [0,2,0,0,0,0|1,0,0]=3 82 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O AC-37994 [0,2,0,0,0,0|1,0,0]=3 83 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O AC-61738 [0,2,0,0,0,0|1,0,0]=3 84 B7R1.2 CC1=CC(=O)CO1 AC-85907 [1,0,0,1,0,0|2,0,0]=4 85 B7R1.2 CN1CCC(=O)C1 AC-31742 [1,0,0,1,0,0|2,0,0]=4 86 B7R1.2 NC1=CC(=O)CC1 AC-76594 [1,0,0,1,0,0|1,0,1]=4 87 B7R1.2 NC1CCC(=O)C1 AC-82061 [1,0,0,1,0,0|1,0,1]=4 88 B7R1.2 NC1CCC(=O)C1 AC-84406 [1,0,0,1,0,0|1,0,1]=4 89 B7R1.2 O=C1C=C(O)CC1 AC-53397 [1,0,0,1,0,0|0,0,1]=3 90 B7R1.2 O=C1C=C(O)CO1 AC-65559 [1,0,0,1,0,0|1,0,1]=4 91 B7R1.2 O=C1CC(O)CN1 AC-45367 [1,0,0,1,0,0|1,0,1]=4 92 B7R1.2 O=C1CSC(=O)N1 AC-13374 [1,0,0,1,0,0|2,0,0]=4 93 B7R1.2 O=C1C[C@H](O)CN1 AC-16846 [1,0,0,1,0,0|1,0,1]=4 94 B7R1.3 O=C1CCNCC1 AC-76761 [1,0,0,1,0,0|2,0,0]=4 95 B7R1.3 O=C1CCOCC1 AC-15730 [1,0,0,1,0,0|2,0,0]=4 96 B7R1.10 N#CC1CC(=O)C1 AC-37976 [1,0,0,1,0,0|1,0,1]=4 97 B7R1.10 O=C1CC(CBr)C1 AC-82042 [1,0,0,1,0,0|1,0,1]=4 98 B7R1.10 O=C1CC(CO)C1 AC-81896 [1,0,0,1,0,0|0,0,1]=3 99 B7R1.12 CC1CC1C(N)=O AC-91394 [1,0,0,1,0,0|1,0,1]=4 100 B7R1.18 NC(=O)C1CCC1 AC-71954 [1,0,0,1,0,0|1,0,1]=4 101 B7R1.18 O=C(O)C1CCC1 AC-11357 [1,0,0,1,0,0|0,0,1]=3 102 B7R1.18 O=C(O)C1CCO1 AC-40084 [1,0,0,1,0,0|0,0,2]=4 103 B7R1.18 O=C(O)C1CNC1 AC-16023 [1,0,0,1,0,0|1,0,0]=3 104 B7R1.18 O=C(O)C1COC1 AC-40085 [1,0,0,1,0,0|1,0,0]=3 105 B7R1.18 O=C(O)[C@@H]1CCN1 AC-16024 [1,0,0,1,0,0|1,0,1]=4 106 B7R1.18 O=C(O)[C@H]1CCN1 AC-20594 [1,0,0,1,0,0|1,0,1]=4 107 B7R1.20 O=C(O)CC1CC1 AC-15568 [1,0,0,1,0,0|0,0,1]=3 108 B9R1.35 CC(=O)N1CCC(=O)C1 AC-94648 [0,0,0,1,0,1|1,0,0]=3 109 B9R1.35 CN1CCC(C(=O)O)C1 AC-31739 [0,0,0,1,0,1|2,0,0]=4 110 B9R1.35 CN1CCC(C(=O)O)C1 AC-50464 [0,0,0,1,0,1|2,0,0]=4 111 B9R1.35 C[C@@H]1CN[C@H](C(=O)O)C1 AC-66634 [0,0,0,1,0,1|1,0,1]=4 112 B9R1.35 N[C@@H]1CC[C@@H](C(=O)O)C1 AC-80367 [0,0,0,1,0,1|1,0,1]=4 113 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 AC-79269 [0,0,0,1,0,1|1,0,1]=4 114 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 AC-45056 [0,0,0,1,0,1|1,0,1]=4 115 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 AC-83227 [0,0,0,1,0,1|1,0,1]=4 116 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 AC-16840 [0,0,0,1,0,1|0,0,2]=4 117 B9R1.35 O=C(O)[C@H]1CC[C@@H](O)C1 AC-83990 [0,0,0,1,0,1|0,0,2]=4 118 B9R1.35 O=C(O)[C@H]1C[C@@H](F)CN1 AC-85839 [0,0,0,1,0,1|1,0,1]=4 119 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 AC-16841 [0,0,0,1,0,1|0,0,2]=4 120 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 AC-66775 [0,0,0,1,0,1|0,0,2]=4 121 B9R1.35 O=C1CC(C(=O)O)CN1 AC-57457 [0,0,0,1,0,1|0,0,0]=2 122 B9R1.35 O=C1CCC(C(=O)O)N1 AC-24041 [0,0,0,1,0,1|1,0,0]=3 123 B9R1.35 O=C1CC[C@H](C(=O)O)N1 AC-10288 [0,0,0,1,0,1|1,0,0]=3 124 B9R1.66 CC1(O)CCOC(=O)C1 AC-32060 [0,0,0,1,0,1|1,0,1]=4 125 B9R1.1 COC1CCC(=O)CC1 AC-62163 [0,1,0,1,0,0|1,0,1]=4 126 B9R1.1 O=C1CCC(CO)CC1 AC-72353 [0,1,0,1,0,0|1,0,1]=4 127 B9R1.1 O=CC1CCC(=O)CC1 AC-88464 [0,1,0,1,0,0|1,0,1]=4 128 B9R1.82 COC(=O)C1CC(=O)C1 AC-76972 [0,1,0,1,0,0|0,0,0]=2 129 B9R1.82 COC(=O)C1CC(N)C1 AC-80720 [0,1,0,1,0,0|1,0,1]=4 130 B9R1.82 COC(=O)C1CC(O)C1 AC-43701 [0,1,0,1,0,0|0,0,2]=4 131 B9R1.82 COC(=O)[C@H]1C[C@H](O)C1 AC-86590 [0,1,0,1,0,0|0,0,2]=4 132 B9R1.95 O=C(O)C1CC(CO)C1 AC-81419 [0,1,0,1,0,0|0,0,2]=4 133 B9R1.112 N[C@@H](CC1CC1)C(=O)O AC-19072 [0,1,0,1,0,0|1,0,1]=4 134 B9R1.137 NC(CC(=O)O)C1CC1 AC-92410 [0,1,0,1,0,0|1,0,1]=4 135 B9R1.164 CC1(C)CC(C(=O)O)C1 AC-41638 [0,1,0,1,0,0|1,0,1]=4 136 B9R1.164 CC1(O)CC(C(=O)O)C1 AC-81055 [0,1,0,1,0,0|0,0,2]=4 137 B5R0.5 CC(S)C(=O)O AC-65008 [0,0,0,0,2,0|0,1,1]=4 138 B5R0.5 C[C@H](N)C(=O)O AC-77155 [0,0,0,0,2,0|1,0,1]=4