0 B7R0.6 C=C(C)CCC(=O)O 0114AA [0,0,0,0,0,0|0,0,4]=4 1 B7R0.6 CC(=O)\C=C\N(C)C 3259AA [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 CC(C)OCC(=O)O 0549AE [0,0,0,0,0,0|1,0,1]=2 3 B7R0.6 CC(Cl)CCC(=O)Cl 6146AJ [0,0,0,0,0,0|2,0,2]=4 4 B7R0.6 C[S+](C)CCC(=O)O 4030AL [0,0,0,0,0,0|1,0,2]=3 5 B7R0.6 O=C(O)\C=C\C(=O)O X2063 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.6 O=C([O-])\C=C/C(=O)O 8175AL [0,0,0,0,0,0|2,0,1]=3 7 B6R0.4 C=COCC(C)C 8720AJ [1,0,0,0,0,0|2,0,1]=4 8 B6R0.4 C=C\C=C\C(=O)O Z4964 [1,0,0,0,0,0|0,0,2]=3 9 B6R0.4 CC(C)CN=C=O 6296AD [1,0,0,0,0,0|1,0,2]=4 10 B6R0.4 CCC#CC(C)=O 6057AL [1,0,0,0,0,0|1,0,2]=4 11 B6R0.4 CCCNC(N)=O P685 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.4 CCCOC(N)=O 9471AB [1,0,0,0,0,0|2,0,1]=4 13 B6R0.4 CCCSC(C)=O R568 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 CCNCC(=O)O X5133 [1,0,0,0,0,0|1,0,1]=3 15 B8R0.9 CC(C)CNC(=O)CCl 0237AE [0,1,0,0,0,0|2,0,1]=4 16 B8R0.23 C=C(C)C(=O)OC(C)C 8106AL [0,1,0,0,0,0|3,0,0]=4 17 B8R0.23 CC(=O)CC(=O)C(C)C 8868AE [0,1,0,0,0,0|1,0,1]=3 18 B8R0.23 CC(C)C(N)CC(=O)O X3317 [0,1,0,0,0,0|0,0,2]=3 19 B8R0.23 CC(C)CC(=O)C(=O)[O-] 5986AC [0,1,0,0,0,0|0,0,2]=3 20 B8R0.23 CC(C)CC(Br)C(=O)O X2075 [0,1,0,0,0,0|0,0,2]=3 21 B8R0.23 CC(C)CC(N)C(N)=O 4981AH [0,1,0,0,0,0|1,0,2]=4 22 B8R0.23 CC(C)CC(O)C(=O)O C466 [0,1,0,0,0,0|0,0,2]=3 23 B8R0.23 CC(C)C[C@@H](N)C(N)=O V7838 [0,1,0,0,0,0|1,0,2]=4 24 B8R0.23 CC(C)C[C@@H](O)C(=O)O V4198 [0,1,0,0,0,0|0,0,2]=3 25 B8R0.23 CC(C)C[C@H](Cl)C(=O)O Z6036 [0,1,0,0,0,0|0,0,2]=3 26 B8R0.23 CC(C)NC(=O)C(=O)O 9278AD [0,1,0,0,0,0|1,0,0]=2 27 B8R0.23 CC(C)[C@@H](N)CC(=O)O W6092 [0,1,0,0,0,0|0,0,2]=3 28 B8R0.23 CC(C)[C@H](N)CC(=O)O 1215AL [0,1,0,0,0,0|0,0,2]=3 29 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O W5530 [0,1,0,0,0,0|1,0,2]=4 30 B8R0.29 CC(C)(C)OCC(=O)O Z4086 [0,1,0,0,0,0|1,0,1]=3 31 B8R0.29 CC(C)(C)\C=C\B(O)O X2530 [0,1,0,0,0,0|1,0,1]=3 32 B8R0.29 C[Si](C)(C)C#CC(=O)O X7201 [0,1,0,0,0,0|0,1,2]=4 33 B8R1.3 CC1=NNC(=O)C=C1 6455AJ [0,0,0,1,0,0|2,0,1]=4 34 B8R1.3 CC1=NNC(=O)C=C1 Y9893 [0,0,0,1,0,0|2,0,1]=4 35 B8R1.23 CC1CC(C(=O)O)C1 W7069 [0,0,0,1,0,0|0,0,2]=3 36 B8R1.23 O=C(O)C1CC(O)C1 W4156 [0,0,0,1,0,0|1,0,2]=4 37 B8R1.35 O=C(O)CCC1CC1 8214AB [0,0,0,1,0,0|0,0,2]=3 38 B8R1.51 CC1(C)CCC(=O)N1 7217AB [0,0,0,1,0,0|1,0,2]=4 39 B8R1.51 CC1(C)CNC(=O)C1 0268AC [0,0,0,1,0,0|2,0,1]=4 40 B8R1.77 CC1(C)C[C@@H]1C(=O)O Z4170 [0,0,0,1,0,0|0,0,2]=3 41 B6R0.2 CC(=O)NC(C)C X8984 [0,0,0,0,1,0|2,0,0]=3 42 B6R0.2 CC(C)NC(N)=O X3415 [0,0,0,0,1,0|2,0,0]=3 43 B6R0.2 CC(C)OC(N)=O 7274AF [0,0,0,0,1,0|2,0,0]=3 44 B6R0.2 CC(Cl)CC(=O)O 7238AF [0,0,0,0,1,0|1,0,1]=3 45 B6R0.2 CC(N)CC(=O)O 3162AL [0,0,0,0,1,0|1,0,1]=3 46 B6R0.2 C[C@@H](N)CC(=O)O Z5926 [0,0,0,0,1,0|1,0,1]=3 47 B6R0.2 C[C@H](N)CC(=O)O W5861 [0,0,0,0,1,0|1,0,1]=3 48 B8R0.28 CC(=O)CCCC(C)C 5697AC [0,0,0,0,0,1|1,0,2]=4 49 B8R0.28 CC(=O)OCC=C(C)C 3268AA [0,0,0,0,0,1|1,0,2]=4 50 B8R0.28 CC(=O)\C=C\C=C(C)C 8087AA [0,0,0,0,0,1|1,0,1]=3 51 B8R0.28 CC(=O)\C=C\CC(C)C 2964AL [0,0,0,0,0,1|1,0,0]=2 52 B8R0.28 O=C(O)\C=C\CC(=O)O C638 [0,0,0,0,0,1|2,0,1]=4 53 B5R0.1 CC(C)OC=O 7262AF [2,0,0,0,0,0|1,0,0]=3 54 B5R0.1 CN(C)CC=O 4924AA [2,0,0,0,0,0|1,0,1]=4 55 B5R0.1 CNCC(=O)O 9764AB [2,0,0,0,0,0|1,0,1]=4 56 B5R0.1 O=C(O)CCI 7031AF [2,0,0,0,0,0|1,0,1]=4 57 B5R0.2 CCCOC=O 8880AL [2,0,0,0,0,0|1,0,1]=4 58 B5R0.2 CC\C=C/CC 7431AL [2,0,0,0,0,0|1,0,1]=4 59 B5R0.2 CC\C=C/CO 3214AL [2,0,0,0,0,0|0,0,1]=3 60 B5R0.2 CC\C=C\CC 3771AD [2,0,0,0,0,0|1,0,1]=4 61 B5R0.2 C\C=C\C=C\C 5333AL [2,0,0,0,0,0|1,0,1]=4 62 B7R0.2 CCC(N)CC(=O)O W4035 [1,1,0,0,0,0|0,0,2]=4 63 B7R0.2 CCN(C)CC(=O)O 9048AE [1,1,0,0,0,0|1,0,1]=4 64 B7R0.2 CC[C@H](C)CC(=O)O 4847AJ [1,1,0,0,0,0|0,0,2]=4 65 B7R0.2 C\C(CC(C)C)=N/O 6599AL [1,1,0,0,0,0|1,0,1]=4 66 B7R0.3 CCC(O)\C=C\C=O 1086AH [1,1,0,0,0,0|1,0,0]=3 67 B7R0.4 CCCOCC(=O)O 5344AE [1,1,0,0,0,0|0,0,2]=4 68 B7R0.4 CNCCCC(=O)O 2115AA [1,1,0,0,0,0|0,0,2]=4 69 B7R0.4 COCCCC(=O)O 2917AB [1,1,0,0,0,0|0,0,2]=4 70 B7R0.4 NCCCCC(=O)O 9495AB [1,1,0,0,0,0|0,0,2]=4 71 B7R0.4 O=C(O)COCCCl Y5074 [1,1,0,0,0,0|1,0,1]=4 72 B7R0.9 CC(C)(C)NC(N)=O 7334AF [0,1,0,0,1,0|2,0,0]=4 73 B7R0.9 CC(C)=CC(C)(C)C 7955AF [0,1,0,0,1,0|2,0,0]=4 74 B7R0.16 CC(C)=C(C)C(C)C 5174AL [0,1,0,0,1,0|2,0,0]=4 75 B7R0.16 CC(C)C(=O)C(=O)O 1796AC [0,1,0,0,1,0|0,0,0]=2 76 B7R0.16 CC(C)C(C)C(=O)O 6994AA [0,1,0,0,1,0|0,0,1]=3 77 B7R0.16 CC(C)C(N)C(N)=O 3528AF [0,1,0,0,1,0|1,0,1]=4 78 B7R0.16 CC(C)[C@@H](Br)C(=O)O N107 [0,1,0,0,1,0|0,0,1]=3 79 B7R0.16 CC(C)[C@H](Br)C(=O)O M886 [0,1,0,0,1,0|0,0,1]=3 80 B7R0.16 CC(C)[C@H](N)C(N)=O 7258AH [0,1,0,0,1,0|1,0,1]=4 81 B7R0.16 C[C@@H](C(=O)O)N(C)C 1280AL [0,1,0,0,1,0|1,0,1]=4 82 B9R0.7 CC(Cl)C(=O)NCC(=O)O K520 [0,1,0,0,0,1|1,0,1]=4 83 B9R0.7 CC(N)C(=O)NCC(=O)O 6628AH [0,1,0,0,0,1|1,0,1]=4 84 B9R0.7 CN(C)C(=S)SCC(=O)O 8939AL [0,1,0,0,0,1|1,0,1]=4 85 B9R0.53 CC(C)C[C@H](N)CC(=O)O X3295 [0,1,0,0,0,1|0,0,2]=4 86 B9R0.56 CC(C)(C)CNCC(=O)O Y6728 [0,1,0,0,0,1|0,0,2]=4 87 B9R0.56 CC(C)(C)CNCC(=O)O Y6733 [0,1,0,0,0,1|0,0,2]=4 88 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O Z5767 [0,2,0,0,0,0|0,0,2]=4 89 B9R0.23 COC(=O)C(=O)CC(C)C X2959 [0,2,0,0,0,0|0,0,1]=3 90 B9R0.42 CCC(C)NC(=O)C(=O)O 9984AE [0,2,0,0,0,0|1,0,0]=3 91 B9R0.48 CCOC(=O)CCC(C)C 6706AH [0,2,0,0,0,0|0,0,2]=4 92 B9R0.48 CCOC(=O)\C=C\C(C)=O 1161AL [0,2,0,0,0,0|1,0,1]=4 93 B9R0.11 CC(C)CC(C)(N)C(=O)O 6630AH [0,2,0,0,0,0|0,0,2]=4 94 B9R0.11 CC(C)C[C@](C)(N)C(=O)O 7059AH [0,2,0,0,0,0|0,0,2]=4 95 B9R0.39 CNC(CC(C)C)C(=O)O Z5786 [0,2,0,0,0,0|0,0,2]=4 96 B7R1.2 CN1C=CC(=O)N1 7479AB [1,0,0,1,0,0|2,0,0]=4 97 B7R1.3 O=C1C=CC=CO1 X6757 [1,0,0,1,0,0|0,0,2]=4 98 B7R1.3 O=C1COCCO1 3182AB [1,0,0,1,0,0|1,0,1]=4 99 B7R1.18 O=C(O)C1CCN1 X2014 [1,0,0,1,0,0|1,0,1]=4 100 B7R1.18 O=C(O)[C@@H]1CCN1 D297 [1,0,0,1,0,0|1,0,1]=4 101 B7R1.18 O=C(O)[C@H]1CCN1 Z4994 [1,0,0,1,0,0|1,0,1]=4 102 B9R1.35 CC(C)C1=CN=C(Br)S1 Y7137 [0,0,0,1,0,1|1,1,0]=4 103 B9R1.35 CC(C)C1=NC(Br)=CS1 V5583 [0,0,0,1,0,1|2,0,0]=4 104 B9R1.35 CC(C)C1=NN=C(O)S1 0442AF [0,0,0,1,0,1|1,1,0]=4 105 B9R1.35 CC(C)N1C=CC(N)=N1 0847AF [0,0,0,1,0,1|2,0,0]=4 106 B9R1.35 CC1=CC(C(=O)O)=CO1 Y8297 [0,0,0,1,0,1|0,0,2]=4 107 B9R1.35 CC1=CC(C(=O)O)=CS1 Y8110 [0,0,0,1,0,1|0,0,2]=4 108 B9R1.35 CC1=CN=C(C(=O)O)S1 X0108 [0,0,0,1,0,1|1,0,1]=4 109 B9R1.35 CC1=CSC(C(=O)O)=C1 Z0185 [0,0,0,1,0,1|0,0,2]=4 110 B9R1.35 CC1=CSC(C(=O)O)=N1 X0105 [0,0,0,1,0,1|1,0,1]=4 111 B9R1.35 CC1=NC(C(=O)O)=CN1 W3181 [0,0,0,1,0,1|1,0,1]=4 112 B9R1.35 CC1=NC(C(=O)O)=CO1 W4681 [0,0,0,1,0,1|1,0,1]=4 113 B9R1.35 CC1=NC(C(=O)O)=CS1 W5694 [0,0,0,1,0,1|1,0,1]=4 114 B9R1.35 CC1=NC=C(C(=O)O)O1 Y5240 [0,0,0,1,0,1|1,0,1]=4 115 B9R1.35 CN1C=CC(C(=O)O)=C1 W5804 [0,0,0,1,0,1|1,0,1]=4 116 B9R1.35 N[C@H]1C=C[C@@H](C(=O)O)C1 X5640 [0,0,0,1,0,1|1,0,0]=3 117 B9R1.35 N[C@H]1C=C[C@@H](C(=O)O)C1 Y6712 [0,0,0,1,0,1|1,0,0]=3 118 B9R1.85 O=C(O)CSCC1CC1 4499AF [0,0,0,1,0,1|0,0,2]=4 119 B9R1.112 NC(CC1CC1)C(=O)O 7919AA [0,1,0,1,0,0|0,0,2]=4 120 B9R1.137 C\C(=C\C(=O)O)C1CC1 1947AC [0,1,0,1,0,0|0,0,0]=2 121 B9R1.137 NC(CC(=O)O)C1CC1 5786AJ [0,1,0,1,0,0|0,0,2]=4 122 B9R1.164 CC1(C)CC(C(=O)O)C1 4278AB [0,1,0,1,0,0|0,0,2]=4 123 B5R0.5 CC(=O)N(C)C B355 [0,0,0,0,2,0|2,0,0]=4 124 B5R0.5 CC(=O)[C@H](C)N 2350AA [0,0,0,0,2,0|2,0,0]=4 125 B5R0.5 CC(C)C(=O)[O-] 7249AF [0,0,0,0,2,0|0,0,1]=3 126 B5R0.5 CC(C)C(C)O 6096AL [0,0,0,0,2,0|1,0,1]=4 127 B5R0.5 CC(C)S(=O)[O-] 4057AH [0,0,0,0,2,0|1,0,1]=4 128 B5R0.5 CC(Cl)C(N)=O 9013AD [0,0,0,0,2,0|2,0,0]=4 129 B5R0.5 CC(N)C(N)=O 9942AE [0,0,0,0,2,0|2,0,0]=4 130 B5R0.5 CC(N)C(N)=O V6080 [0,0,0,0,2,0|2,0,0]=4 131 B5R0.5 CC(O)C(=O)[O-] 7038AF [0,0,0,0,2,0|1,0,1]=4 132 B5R0.5 CC(O)C(=O)[O-] O583 [0,0,0,0,2,0|1,0,1]=4 133 B5R0.5 C[C@@H](N)C(N)=O Z4641 [0,0,0,0,2,0|2,0,0]=4 134 B5R0.5 O=C(O)C(Br)Br 6811AF [0,0,0,0,2,0|2,0,0]=4 135 B9R0.55 CC(C)CCCCC(=O)O 5715AC [0,0,0,0,0,2|0,0,2]=4