0 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O JZ1685 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.39 CCC(CC(=O)O)C(=O)O JZ4023 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.39 CCC(NC(C)=O)C(=O)O RT4978 [0,0,0,0,0,0|1,0,0]=1 3 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O M0403087 [0,0,0,0,0,0|4,0,0]=4 4 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O RT5777 [0,0,0,0,0,0|1,0,0]=1 5 B8R0.15 CCCC(CC)C(=O)O RT16691 [1,0,0,0,0,0|2,0,1]=4 6 B8R0.23 C(C(=O)O)=C(/C)C(=O)O XJ0826 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.23 CC(=O)CC(O)C(=O)O LX2390 [1,0,0,0,0,0|1,1,0]=3 8 B8R0.23 CC(=O)N[C@@H](C)C(=O)O JZ0415 [1,0,0,0,0,0|0,0,0]=1 9 B8R0.23 C\C(=C/C(=O)O)C(=O)O XJ0827 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.23 NC(=O)C[C@H](N)C(=O)O RT5722 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 N[C@@H](CC(=O)O)C(=O)O JZ0472 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.23 N[C@@H](CC(=O)O)C(=O)O XJ4847 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4741 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4742 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.23 O=C(O)CC(Br)C(=O)O YH66195 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.23 O=C(O)CC(O)C(=O)O LQ1204 [1,0,0,0,0,0|2,1,0]=4 17 B8R0.23 O=C(O)C[C@@H](O)C(=O)O JZ4025 [1,0,0,0,0,0|2,1,0]=4 18 B8R0.23 O=C(O)C[C@@H](O)C(=O)O LT6415 [1,0,0,0,0,0|2,1,0]=4 19 B8R0.23 O=C(O)C[C@H](O)C(=O)O JZ1578 [1,0,0,0,0,0|2,1,0]=4 20 B10R0.23 COCC(NC(C)=O)C(=O)O YH65955 [0,1,0,0,0,0|0,1,0]=2 21 B10R0.23 CSC[C@H](NC(C)=O)C(=O)O RT5630 [0,1,0,0,0,0|0,0,0]=1 22 B10R0.53 CCC(=O)N[C@@H](CS)C(=O)O RT5017 [0,1,0,0,0,0|0,0,0]=1 23 B10R1.113 O=C1CCCC(C(=O)O)N1 YH65796 [0,0,0,1,0,0|1,0,0]=2 24 B10R1.113 O=C1CNCC(C(=O)O)N1 YH29649 [0,0,0,1,0,0|1,0,0]=2 25 B10R1.113 O=C1CNC[C@@H](C(=O)O)N1 YH29411 [0,0,0,1,0,0|1,0,0]=2 26 B10R1.113 O=C1CSC[C@@H](C(=O)O)N1 RT4036 [0,0,0,1,0,0|0,0,0]=1 27 B10R1.359 CC1(C)NC(C(=O)O)CS1 YH58695 [0,0,0,1,0,0|1,0,1]=3 28 B10R1.359 CC1(C)NC(C(=O)O)CS1 YH65814 [0,0,0,1,0,0|1,0,1]=3 29 B10R1.359 O=C(O)C1CCS(=O)(=O)N1 YH66505 [0,0,0,1,0,0|3,0,0]=4 30 B10R1.361 O=C(O)[C@H]1CC[C@H]1C(=O)O LT7127 [0,0,0,1,0,0|3,0,0]=4 31 B8R0.18 CCC(C(C)=O)C(=O)[O-] JZ4925 [0,0,0,0,1,0|1,0,1]=3 32 B10R0.70 C=C(C)CC(CN)CC(=O)O RT4696 [0,0,0,0,0,1|3,0,0]=4 33 B10R0.70 CC(C)=CC(CN)CC(=O)O RT4697 [0,0,0,0,0,1|3,0,0]=4 34 B7R0.5 C=CCC(C)C(=O)O JZ4684 [2,0,0,0,0,0|1,0,1]=4 35 B7R0.5 CCCC(C)C(=O)O LL0280 [2,0,0,0,0,0|1,0,1]=4 36 B7R0.5 CCC[C@H](C)C(=O)O RT0270 [2,0,0,0,0,0|1,0,1]=4 37 B7R0.5 CSCC(C)C(=O)O RT5786 [2,0,0,0,0,0|2,0,0]=4 38 B7R0.15 CCC(CO)C(=O)O RT1245 [2,0,0,0,0,0|0,1,1]=4 39 B7R0.15 CN[C@@H](CN)C(=O)O RT4912 [2,0,0,0,0,0|1,0,0]=3 40 B7R0.6 CC(=O)CCC(=O)O RT1110 [2,0,0,0,0,0|1,0,0]=3 41 B7R0.6 CC(=O)CCC(C)=O LL0405 [2,0,0,0,0,0|2,0,0]=4 42 B7R0.6 CC(=O)CNC(C)=O YH65583 [2,0,0,0,0,0|1,0,0]=3 43 B7R0.6 CC(=O)NCC(=O)O LT7370 [2,0,0,0,0,0|0,0,0]=2 44 B7R0.6 CC(=O)NCC(N)=O JZ2078 [2,0,0,0,0,0|1,0,0]=3 45 B7R0.6 CC(=O)OCC(=O)Cl LT1689 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.6 CC(=O)SCC(=O)O RT19781 [2,0,0,0,0,0|1,0,0]=3 47 B7R0.6 CC(=O)\C=C\C(=O)O JZ2572 [2,0,0,0,0,0|1,0,1]=4 48 B7R0.6 CC(=O)\C=C\C(=O)O YH65778 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.6 N=C(N)NCC(=O)O JZ1558 [2,0,0,0,0,0|2,0,0]=4 50 B7R0.6 NC(=O)CCC(=O)O JZ4062 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.6 O=C(O)CCC(=O)O LL0407 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.6 O=C(O)CCC(=O)O XJ4835 [2,0,0,0,0,0|2,0,0]=4 53 B9R0.11 CC(=O)OC(C)(C)C(=O)Br LQ5061 [1,1,0,0,0,0|2,0,0]=4 54 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl LQ5060 [1,1,0,0,0,0|2,0,0]=4 55 B9R0.11 C[C@@](N)(CC(=O)O)C(=O)O RT5324 [1,1,0,0,0,0|2,0,0]=4 56 B9R0.11 C[C@](N)(CC(=O)O)C(=O)O RT5323 [1,1,0,0,0,0|2,0,0]=4 57 B9R0.42 COC(=O)CC(N)C(=O)O JZ1267 [1,1,0,0,0,0|2,0,0]=4 58 B9R0.42 COC(=O)C[C@@H](N)C(=O)O JZ1903 [1,1,0,0,0,0|2,0,0]=4 59 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O RT13292 [1,1,0,0,0,0|2,0,0]=4 60 B11R0.115 CCC(C)[C@H](NC(C)=O)C(=O)O JZ0539 [0,2,0,0,0,0|1,0,0]=3 61 B11R0.160 CCSC[C@H](NC(C)=O)C(=O)O RT5440 [0,2,0,0,0,0|0,0,0]=2 62 B11R0.88 COC(=O)N[C@@H](CO)C(=O)OC RT0586 [0,2,0,0,0,0|0,1,0]=3 63 B11R0.56 CCOC(=O)C(C#N)NC(C)=O XJ2825 [0,2,0,0,0,0|1,0,1]=4 64 B11R0.234 CC(=O)N[C@@H](C(=O)O)C(C)(C)S RT5704 [0,2,0,0,0,0|0,0,0]=2 65 B9R1.6 O=C(O)C1CCCCN1 LT0384 [1,0,0,1,0,0|1,0,1]=4 66 B9R1.6 O=C(O)C1CNCCN1 HL2333 [1,0,0,1,0,0|1,0,1]=4 67 B9R1.6 O=C(O)C1CNCCN1 YH52942 [1,0,0,1,0,0|1,0,1]=4 68 B9R1.6 O=C(O)C1COCCN1 HL4648 [1,0,0,1,0,0|0,1,1]=4 69 B9R1.6 O=C(O)[C@@H]1CNCCN1 HL3574 [1,0,0,1,0,0|1,0,1]=4 70 B9R1.6 O=C(O)[C@@H]1CNCCN1 YH37461 [1,0,0,1,0,0|1,0,1]=4 71 B9R1.6 O=C(O)[C@@H]1COCCN1 LX3021 [1,0,0,1,0,0|0,1,1]=4 72 B9R1.6 O=C(O)[C@H]1CCCCN1 JZ0473 [1,0,0,1,0,0|1,0,1]=4 73 B9R1.6 O=C(O)[C@H]1CCCCN1 LX2188 [1,0,0,1,0,0|1,0,1]=4 74 B9R1.6 O=C(O)[C@H]1CNCCN1 LQ4703 [1,0,0,1,0,0|1,0,1]=4 75 B9R1.22 O=C1NC(CCl)C(=O)O1 RT14537 [1,0,0,1,0,0|1,0,0]=3 76 B9R1.35 CC1CC[C@@H](C(=O)O)N1 YH93916 [1,0,0,1,0,0|1,0,1]=4 77 B9R1.35 CC1NC(C(=O)O)CS1 RT15646 [1,0,0,1,0,0|0,0,1]=3 78 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 YH38378 [1,0,0,1,0,0|2,0,0]=4 79 B9R1.35 NC1=NC(C(=O)O)CS1 RT3947 [1,0,0,1,0,0|1,0,1]=4 80 B9R1.35 NC1=NC(C(=O)O)CS1 RT3949 [1,0,0,1,0,0|1,0,1]=4 81 B9R1.35 NC1=NC(C(=O)O)CS1 RT4384 [1,0,0,1,0,0|1,0,1]=4 82 B9R1.35 O=C1CCC(C(=O)O)C1 XJ0255 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.35 O=C1CCC(C(=O)O)N1 JZ1425 [1,0,0,1,0,0|1,0,0]=3 84 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 JZ1638 [1,0,0,1,0,0|1,0,0]=3 85 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 LQ4650 [1,0,0,1,0,0|1,0,1]=4 86 B9R1.35 O=C1CC[C@H](C(=O)O)N1 JZ1444 [1,0,0,1,0,0|1,0,0]=3 87 B9R1.35 O=C1CC[C@H](C(=O)O)O1 YH05861 [1,0,0,1,0,0|2,0,0]=4 88 B9R1.35 O=C1CC[C@H](C(=O)O)O1 YH46331 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.41 C[C@H]1CCN[C@@H]1C(=O)O LX2597 [1,0,0,1,0,0|1,0,1]=4 90 B9R1.41 O=C(O)[C@@H]1NCC[C@H]1O RT15056 [1,0,0,1,0,0|0,1,1]=4 91 B9R1.168 CC(=O)C1(C(=O)O)CC1 LX2874 [0,0,0,1,1,0|1,0,0]=3 92 B9R1.168 CC(=O)C1(C(C)=O)CC1 RT17735 [0,0,0,1,1,0|2,0,0]=4 93 B9R1.168 O=C(O)C1(C(=O)O)CC1 LQ1133 [0,0,0,1,1,0|2,0,0]=4 94 B11R1.74 O=C1CC(=O)CC(C(=O)O)C1 YH01276 [0,1,0,1,0,0|1,1,0]=4 95 B11R1.178 CC(=O)N1CCC[C@H]1C(N)=O LT6094 [0,1,0,1,0,0|2,0,0]=4 96 B11R1.866 COC(=O)C1CSC(C)(C)N1 RT14480 [0,1,0,1,0,0|1,0,1]=4 97 B7R0.16 CC(=O)C(C)C(=O)O RT0514 [1,0,0,0,1,0|0,0,0]=2 98 B7R0.16 CC(=O)C(C)C(C)=O LQ1450 [1,0,0,0,1,0|1,0,0]=3 99 B7R0.16 CC(O)C(C)C(=O)O RT0216 [1,0,0,0,1,0|0,0,2]=4 100 B7R0.16 O=C(O)C(Br)C(=O)O RT16218 [1,0,0,0,1,0|2,0,0]=4 101 B7R0.16 O=C(O)C(O)C(=O)O XJ0125 [1,0,0,0,1,0|1,1,0]=4 102 B9R0.7 CC(=O)CC[C@H](N)C(=O)O RT5317 [1,0,0,0,0,1|2,0,0]=4 103 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YH12829 [1,0,0,0,0,1|2,0,0]=4 104 B9R0.7 CC(=O)SCC(C)C(=O)Cl LT2972 [1,0,0,0,0,1|2,0,0]=4 105 B9R0.7 CC(=O)SC[C@H](C)C(=O)O RT0154 [1,0,0,0,0,1|1,0,0]=3 106 B9R0.7 CC(C)=NOC(C)C(=O)O HL2834 [1,0,0,0,0,1|1,0,1]=4 107 B9R0.7 CC(CCC(=O)O)C(=O)O LQ1206 [1,0,0,0,0,1|2,0,0]=4 108 B9R0.7 NC(=O)NCC(F)C(=O)O RT5619 [1,0,0,0,0,1|2,0,0]=4 109 B9R0.7 NC(=O)NCC(N)C(=O)O RT5528 [1,0,0,0,0,1|2,0,0]=4 110 B9R0.53 CC(=O)NC(C)CC(=O)O CJ2778 [1,0,0,0,0,1|0,0,0]=2 111 B9R0.53 CC(=O)N\C(C)=C/C(=O)O CJ2905 [1,0,0,0,0,1|0,0,1]=3 112 B9R0.53 CC(=O)N\C(C)=C\C(=O)O LX5186a [1,0,0,0,0,1|0,0,1]=3