0 B7R0.6 C=C(C)CCC(=O)O 0114AA [0,0,0,0,0,0|2,0,0]=2 1 B7R0.6 CC(=O)CNC(C)=O 2096AC [0,0,0,0,0,0|3,0,0]=3 2 B7R0.6 CC(C)OCC(=O)O 0549AE [0,0,0,0,0,0|3,0,1]=4 3 B7R0.6 CC(Cl)CCC(=O)Cl 6146AJ [0,0,0,0,0,0|3,0,1]=4 4 B7R0.6 CC(O)CCC(C)O Q324 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.6 C[C@@H](O)CC[C@@H](C)O 4049AL [0,0,0,0,0,0|2,0,2]=4 6 B7R0.6 C[S+](C)CCC(=O)O 4030AL [0,0,0,0,0,0|3,0,0]=3 7 B7R0.6 O=C(O)\C=C\C(=O)O X2063 [0,0,0,0,0,0|0,0,2]=2 8 B7R0.6 O=C([O-])\C=C/C(=O)O 8175AL [0,0,0,0,0,0|0,0,3]=3 9 B6R0.4 C=CCCB(O)O X0762 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.4 C=C\C=C\C(=O)O Z4964 [1,0,0,0,0,0|1,0,2]=4 11 B6R0.4 CC(O)CCCO 1536AL [1,0,0,0,0,0|1,0,2]=4 12 B6R0.4 CCNCC(=O)O X5133 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.4 CSCCC(C)=O L760 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.4 N#CCCC(=O)O W3483 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.4 NC(=O)CCCCl Y1653 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.4 NCCCC(N)=O 5556AA [1,0,0,0,0,0|2,0,1]=4 17 B6R0.4 O=C([O-])CNCO 0872AC [1,0,0,0,0,0|1,0,2]=4 18 B6R0.4 O=[N+]([O-])CCCO V2307 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.4 [N-]=[N+]=NCC(=O)O 1050AQ [1,0,0,0,0,0|3,0,0]=4 20 B8R0.9 CCC(=O)CCC(=O)O 8820AC [0,1,0,0,0,0|1,0,0]=2 21 B8R0.9 CCS(=O)CCC(=O)O 4032AD [0,1,0,0,0,0|2,0,0]=3 22 B8R0.9 CNC(=O)CNC(C)=O 4960AH [0,1,0,0,0,0|3,0,0]=4 23 B8R0.9 COC(=O)CCC(N)=O 8250AL [0,1,0,0,0,0|1,0,0]=2 24 B8R0.9 COC(=O)CCS(=O)[O-] 4967AC [0,1,0,0,0,0|1,0,1]=3 25 B8R0.9 O=C(O)CNC(=O)CCl 7081AE [0,1,0,0,0,0|2,0,0]=3 26 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 2368AB [0,1,0,0,0,0|2,0,0]=3 27 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 7577AA [0,1,0,0,0,0|2,0,0]=3 28 B8R0.23 CC(C)C(N)CC(=O)O X3317 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.23 CC(C)CC(Br)C(=O)O X2075 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.23 CC(C)CC(O)C(=O)O C466 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.23 CC(C)C[C@@H](O)C(=O)O V4198 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.23 CC(C)C[C@H](Cl)C(=O)O Z6036 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.23 CC(C)[C@@H](N)CC(=O)O W6092 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.23 CC(C)[C@H](N)CC(=O)O 1215AL [0,1,0,0,0,0|2,0,1]=4 35 B8R0.23 CC(NC(N)=O)C(=O)O 3202AL [0,1,0,0,0,0|2,0,0]=3 36 B8R0.23 C[C@@H](CC(=O)O)C(=O)O V1342 [0,1,0,0,0,0|0,0,0]=1 37 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O W5530 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.23 NC(=O)C[C@H](N)C(N)=O 7075AH [0,1,0,0,0,0|2,0,0]=3 39 B8R0.23 NC(CC(=O)O)C(=O)[O-] 3294AL [0,1,0,0,0,0|0,0,1]=2 40 B8R0.23 NC(CC(=O)[O-])C(=O)O X5496 [0,1,0,0,0,0|0,0,1]=2 41 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 6072AH [0,1,0,0,0,0|0,0,1]=2 42 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 7299AH [0,1,0,0,0,0|0,0,1]=2 43 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 7654AH [0,1,0,0,0,0|0,0,1]=2 44 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S499 [0,1,0,0,0,0|0,0,2]=3 45 B8R0.23 O=C(O)CC(Br)C(=O)O S343 [0,1,0,0,0,0|0,0,0]=1 46 B8R0.23 O=C(O)CC(O)C(=O)O 8844AL [0,1,0,0,0,0|0,0,0]=1 47 B8R0.29 CS(=O)(=O)CCC(=O)O X6626 [0,1,0,0,0,0|1,0,1]=3 48 B8R0.29 CS(=O)(=O)NCC(=O)O 1528AE [0,1,0,0,0,0|2,0,1]=4 49 B8R0.29 NS(=O)(=O)CCC(=O)O W3363 [0,1,0,0,0,0|1,0,1]=3 50 B8R0.29 O=C([O-])CC[Si](O)(O)O 8459AJ [0,1,0,0,0,0|0,1,2]=4 51 B8R1.3 O=C1CCC(O)CN1 W4138 [0,0,0,1,0,0|2,0,1]=4 52 B8R1.23 C=C1CC(C(=O)O)C1 Y3237 [0,0,0,1,0,0|2,0,0]=3 53 B8R1.23 CC1CC(C(=O)O)C1 W7069 [0,0,0,1,0,0|2,0,1]=4 54 B8R1.23 O=C(O)C1CC(O)C1 W4156 [0,0,0,1,0,0|1,0,1]=3 55 B8R1.35 O=C(O)CCC1CC1 8214AB [0,0,0,1,0,0|2,0,1]=4 56 B8R1.77 CC1(C)C[C@@H]1C(=O)O Z4170 [0,0,0,1,0,0|2,0,1]=4 57 B6R0.2 CC(=O)NC(C)=O 7247AF [0,0,0,0,1,0|3,0,0]=4 58 B6R0.2 CC(Cl)CC(=O)O 7238AF [0,0,0,0,1,0|2,0,1]=4 59 B6R0.2 CC(N)CC(=O)O 3162AL [0,0,0,0,1,0|2,0,1]=4 60 B6R0.2 C[C@@H](N)CC(=O)O Z5926 [0,0,0,0,1,0|2,0,1]=4 61 B6R0.2 C[C@H](N)CC(=O)O W5861 [0,0,0,0,1,0|2,0,1]=4 62 B8R0.28 CC(=O)CCOC(C)=O 0405AA [0,0,0,0,0,1|2,0,0]=3 63 B8R0.28 CC(=O)OCOC(C)=O 9512AB [0,0,0,0,0,1|3,0,0]=4 64 B8R0.28 O=C(O)\C=C\CC(=O)O C638 [0,0,0,0,0,1|0,0,1]=2 65 B5R0.1 C=C(Br)CCO X2989 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.1 CNCC(=O)O 9764AB [2,0,0,0,0,0|1,0,1]=4 67 B5R0.1 NCCC(N)=O 6432AB [2,0,0,0,0,0|2,0,0]=4 68 B5R0.1 NCCS(=O)O 0301AQ [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 O=C(O)CCI 7031AF [2,0,0,0,0,0|1,0,0]=3 70 B5R0.2 C=CCCC=C 7447AF [2,0,0,0,0,0|2,0,0]=4 71 B5R0.2 C=CCNC=O 5211AD [2,0,0,0,0,0|2,0,0]=4 72 B7R0.2 CCC(N)CC(=O)O W4035 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.2 CC[C@H](C)CC(=O)O 4847AJ [1,1,0,0,0,0|1,0,1]=4 74 B7R0.2 NC[C@H](O)CC(=O)O Z5048 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.2 N[C@@H](CO)CC(=O)O W3594 [1,1,0,0,0,0|0,0,1]=3 76 B7R0.2 N[C@H](CO)CC(=O)O Z5676 [1,1,0,0,0,0|0,0,1]=3 77 B7R0.3 C=CCOC(=O)OC Z3261 [1,1,0,0,0,0|2,0,0]=4 78 B7R0.3 COC(=O)CCCN 3563AL [1,1,0,0,0,0|1,0,1]=4 79 B7R0.3 COC(=O)CNC=O 3413AB [1,1,0,0,0,0|1,0,0]=3 80 B7R0.3 NNC(=O)CCCO 2288AE [1,1,0,0,0,0|1,0,1]=4 81 B7R0.4 C=CCNCC(=O)O Y8695 [1,1,0,0,0,0|1,0,0]=3 82 B7R0.4 CCCOCC(=O)O 5344AE [1,1,0,0,0,0|1,0,1]=4 83 B7R0.4 CNCCCC(=O)O 2115AA [1,1,0,0,0,0|1,0,1]=4 84 B7R0.4 COCCCC(=O)O 2917AB [1,1,0,0,0,0|0,0,1]=3 85 B7R0.4 N#CCCCC(=O)O W5958 [1,1,0,0,0,0|1,0,1]=4 86 B7R0.4 NC(=O)CSCCO 6778AD [1,1,0,0,0,0|1,0,1]=4 87 B7R0.4 NCCCCC(=O)O 9495AB [1,1,0,0,0,0|1,0,1]=4 88 B7R0.4 O=C(O)COCCCl Y5074 [1,1,0,0,0,0|1,0,1]=4 89 B7R0.5 C=CC[C@@H](N)C(=O)O 1695AA [1,1,0,0,0,0|1,0,0]=3 90 B7R0.5 CC(NC=O)C(=O)O 6246AE [1,1,0,0,0,0|1,0,0]=3 91 B7R0.5 COCC(N)C(=O)O Z1926 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.5 CSC[C@H](N)C(=O)O V1222 [1,1,0,0,0,0|2,0,0]=4 93 B7R0.5 NC(CCS)C(=O)O D600 [1,1,0,0,0,0|0,1,1]=4 94 B7R0.5 NCCC(N)C(=O)O X3169 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.5 NCC[C@H](N)C(=O)O 0470AP [1,1,0,0,0,0|1,0,1]=4 96 B7R0.5 NCC[C@H](N)C(=O)O 7090AH [1,1,0,0,0,0|1,0,1]=4 97 B7R0.16 NC(=O)C(N)C(N)=O W7407 [0,1,0,0,1,0|2,0,0]=4 98 B9R0.1 CCC(=O)CCCC(=O)O 1673AE [0,1,0,0,0,1|1,0,0]=3 99 B9R0.7 CC(=O)SC[C@@H](C)C(=O)O K790 [0,1,0,0,0,1|1,0,0]=3 100 B9R0.7 NC(=O)CC[C@H](N)C(N)=O 7141AH [0,1,0,0,0,1|2,0,0]=4 101 B9R0.7 NC(=O)NC[C@H](N)C(=O)O 6126AH [0,1,0,0,0,1|1,0,0]=3 102 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)O X5351 [0,1,0,0,0,1|0,0,1]=3 103 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] 7067AL [0,1,0,0,0,1|0,0,2]=4 104 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] N727 [0,1,0,0,0,1|0,0,2]=4 105 B9R0.53 NC(CC(=O)O)CC(=O)O 3938AB [0,1,0,0,0,1|0,0,0]=2 106 B9R0.56 NS(=O)(=O)CCCC(=O)O Y5311 [0,1,0,0,0,1|1,0,1]=4 107 B9R0.21 COC(=O)CCS(=O)(=O)Cl 7749AA [0,2,0,0,0,0|1,0,1]=4 108 B9R0.23 CN(CC(=O)O)C(=O)CN 7028AH [0,2,0,0,0,0|2,0,0]=4 109 B9R0.23 COC(=O)C(C)NC(C)=O 5482AL [0,2,0,0,0,0|2,0,0]=4 110 B9R0.23 COC(=O)[C@@H](C)NC(C)=O 0238AB [0,2,0,0,0,0|2,0,0]=4 111 B9R0.23 COC(=O)[C@@H](N)CC(=O)O V1217 [0,2,0,0,0,0|0,0,0]=2 112 B9R0.23 COC(=O)[C@@H](N)CC(N)=O V1205 [0,2,0,0,0,0|1,0,0]=3 113 B9R0.23 COC(=O)[C@H](N)CC(N)=O 1656AA [0,2,0,0,0,0|1,0,0]=3 114 B9R0.24 CCC(=O)CCC(=O)CC 3019AB [0,2,0,0,0,0|2,0,0]=4 115 B9R0.42 CC(NC(=O)CCl)C(=O)O 0697AD [0,2,0,0,0,0|2,0,0]=4 116 B9R0.42 CC(NC(=O)CN)C(=O)O 7315AF [0,2,0,0,0,0|2,0,0]=4 117 B9R0.42 CNC(=O)C[C@@H](N)C(=O)O Y1733 [0,2,0,0,0,0|1,0,0]=3 118 B9R0.42 COC(=O)C[C@@H](N)C(=O)O V1600 [0,2,0,0,0,0|0,0,0]=2 119 B9R0.42 C[C@H](NC(=O)CN)C(=O)O 7020AH [0,2,0,0,0,0|2,0,0]=4 120 B9R0.48 CCOC(=O)CCC(N)=O 3830AL [0,2,0,0,0,0|1,0,0]=3 121 B9R0.39 CCC(NC(C)=O)C(=O)O 5036AL [0,2,0,0,0,0|2,0,0]=4 122 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O Z5868 [0,2,0,0,0,0|0,0,0]=2 123 B9R0.57 O=C(O)C(O)OP(=O)(O)O Z6074 [0,2,0,0,0,0|2,0,0]=4 124 B9R0.79 NC(C(=O)O)C(O)C(=O)O 6063AL [0,2,0,0,0,0|0,0,0]=2 125 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O H285 [0,2,0,0,0,0|0,0,0]=2 126 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 1449AB [0,2,0,0,0,0|0,0,0]=2 127 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O Z7777 [0,2,0,0,0,0|0,0,0]=2 128 B9R0.79 O=C([O-])[C@H](O)[C@@H](O)C(=O)O 7183AF [0,2,0,0,0,0|0,0,1]=3 129 B9R0.79 O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] 7161AF [0,2,0,0,0,0|0,0,2]=4 130 B9R0.79 O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] G357 [0,2,0,0,0,0|0,0,2]=4 131 B9R0.79 O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] X6976 [0,2,0,0,0,0|0,0,2]=4 132 B9R0.77 O=S(=O)(O)CCS(=O)(=O)O 4470AL [0,2,0,0,0,0|2,0,0]=4 133 B7R1.2 O=C1CNC(=O)O1 1066AB [1,0,0,1,0,0|1,0,0]=3 134 B7R1.18 O=C(O)C1CCN1 X2014 [1,0,0,1,0,0|1,0,1]=4 135 B7R1.18 O=C(O)C1COC1 X3417 [1,0,0,1,0,0|2,0,0]=4 136 B7R1.18 O=C(O)[C@@H]1CCN1 D297 [1,0,0,1,0,0|1,0,1]=4 137 B7R1.18 O=C(O)[C@H]1CCN1 Z4994 [1,0,0,1,0,0|1,0,1]=4 138 B9R1.35 NC(=O)C1CCC(=O)N1 2959AL [0,0,0,1,0,1|2,0,0]=4 139 B9R1.35 O=C1CC(C(=O)O)CN1 1273AC [0,0,0,1,0,1|1,0,0]=3 140 B9R1.35 O=C1CCC(C(=O)O)C1 X3245 [0,0,0,1,0,1|1,0,0]=3 141 B9R1.35 O=C1CCC(C(=O)O)O1 Y8251 [0,0,0,1,0,1|0,0,0]=2 142 B9R1.35 O=C1CN[C@H](C(=O)O)C1 Z1691 [0,0,0,1,0,1|1,0,0]=3 143 B9R1.82 C=C1CC(C(=O)OC)C1 8031AA [0,1,0,1,0,0|2,0,0]=4 144 B9R1.82 COC(=O)C1CC(O)C1 6687AB [0,1,0,1,0,0|1,0,1]=4 145 B5R0.5 NC(=O)C(=O)[O-] Z3402 [0,0,0,0,2,0|1,0,1]=4 146 B9R0.55 CC(=O)NCCNC(C)=O 1171AF [0,0,0,0,0,2|2,0,0]=4 147 B9R0.55 O=C([O-])CCCCC(=O)[O-] 7021AL [0,0,0,0,0,2|0,0,2]=4