0 B9R1.35 CC1CC[C@@H](C(=O)O)N1 YH93916 [0,0,0,0,0,0|1,0,1]=2 1 B9R1.35 CC1NC(C(=O)O)CS1 RT15646 [0,0,0,0,0,0|2,0,1]=3 2 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 YH38378 [0,0,0,0,0,0|1,0,0]=1 3 B9R1.35 NC1=NC(C(=O)O)CS1 RT3947 [0,0,0,0,0,0|2,0,1]=3 4 B9R1.35 NC1=NC(C(=O)O)CS1 RT3949 [0,0,0,0,0,0|2,0,1]=3 5 B9R1.35 NC1=NC(C(=O)O)CS1 RT4384 [0,0,0,0,0,0|2,0,1]=3 6 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 YH45929 [0,0,0,0,0,0|3,0,1]=4 7 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 JZ0404 [0,0,0,0,0,0|2,0,2]=4 8 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 LQ3156 [0,0,0,0,0,0|3,0,1]=4 9 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 LT1116 [0,0,0,0,0,0|3,0,1]=4 10 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 LT1117 [0,0,0,0,0,0|2,0,2]=4 11 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 YH39572 [0,0,0,0,0,0|2,1,1]=4 12 B9R1.35 O=C(O)[C@H]1C[C@@H](F)CN1 LT1114 [0,0,0,0,0,0|3,0,1]=4 13 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 LQ2269 [0,0,0,0,0,0|2,0,2]=4 14 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 YH18351 [0,0,0,0,0,0|2,0,2]=4 15 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 HL2541 [0,0,0,0,0,0|2,0,2]=4 16 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 LL2236 [0,0,0,0,0,0|2,0,2]=4 17 B9R1.35 O=C1C=C(C(=O)O)CC1 LX3058 [0,0,0,0,0,0|1,0,1]=2 18 B9R1.35 O=C1CCC(C(=O)O)C1 XJ0255 [0,0,0,0,0,0|1,0,0]=1 19 B9R1.35 O=C1CCC(C(=O)O)N1 JZ1425 [0,0,0,0,0,0|0,0,0]=0 20 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 JZ1638 [0,0,0,0,0,0|0,0,0]=0 21 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 LQ4650 [0,0,0,0,0,0|0,0,1]=1 22 B9R1.35 O=C1CC[C@H](C(=O)O)N1 JZ1444 [0,0,0,0,0,0|0,0,0]=0 23 B9R1.35 O=C1CC[C@H](C(=O)O)O1 YH05861 [0,0,0,0,0,0|1,0,0]=1 24 B9R1.35 O=C1CC[C@H](C(=O)O)O1 YH46331 [0,0,0,0,0,0|1,0,0]=1 25 B8R1.1 C=CC1CCC(=O)N1 RT14258 [1,0,0,0,0,0|1,0,0]=2 26 B8R1.1 C=CC1CCC(=O)O1 LT3251 [1,0,0,0,0,0|2,0,0]=3 27 B8R1.1 C=CC1COC(=O)O1 XJ2668 [1,0,0,0,0,0|3,0,0]=4 28 B8R1.1 NCC1COC(=O)N1 RT4368 [1,0,0,0,0,0|2,0,1]=4 29 B8R1.1 O=C1CC[C@@H](CO)N1 RT15015 [1,0,0,0,0,0|0,0,1]=2 30 B8R1.1 O=C1CC[C@H](CO)N1 RT14231 [1,0,0,0,0,0|0,0,1]=2 31 B8R1.7 CC(=O)C1CCCC1 RT17591 [1,0,0,0,0,0|2,0,1]=4 32 B8R1.7 NC(=O)C1CCCN1 RT6733 [1,0,0,0,0,0|1,0,1]=3 33 B8R1.7 NC(=O)[C@@H]1CCCN1 LT6095 [1,0,0,0,0,0|1,0,1]=3 34 B8R1.7 O=C(O)C1=CC=CN1 LQ1319 [1,0,0,0,0,0|0,0,3]=4 35 B8R1.7 O=C(O)C1=CN=CN1 JZ4351 [1,0,0,0,0,0|1,0,2]=4 36 B8R1.7 O=C(O)C1=COCC1 YH98627 [1,0,0,0,0,0|2,0,1]=4 37 B8R1.7 O=C(O)C1C=CC=C1 LT5432 [1,0,0,0,0,0|1,0,2]=4 38 B8R1.7 O=C(O)C1CC=CC1 LQ3326 [1,0,0,0,0,0|1,0,1]=3 39 B8R1.7 O=C(O)C1CCCO1 LT5095 [1,0,0,0,0,0|1,0,1]=3 40 B8R1.7 O=C(O)C1CCNC1 YH08955 [1,0,0,0,0,0|2,0,0]=3 41 B8R1.7 O=C(O)C1COCN1 YH53251 [1,0,0,0,0,0|1,0,1]=3 42 B8R1.7 O=C(O)C1NCCS1 LT6660 [1,0,0,0,0,0|1,0,1]=3 43 B8R1.7 O=C(O)[C@@H]1C=CCN1 LX2096 [1,0,0,0,0,0|2,0,0]=3 44 B8R1.7 O=C(O)[C@@H]1CCCN1 JZ0527 [1,0,0,0,0,0|0,0,1]=2 45 B8R1.7 O=C(O)[C@@H]1CCCO1 XJ6513 [1,0,0,0,0,0|1,0,1]=3 46 B8R1.7 O=C(O)[C@@H]1CCNC1 YH13838 [1,0,0,0,0,0|2,0,0]=3 47 B8R1.7 O=C(O)[C@@H]1CCOC1 YH12920 [1,0,0,0,0,0|2,0,0]=3 48 B8R1.7 O=C(O)[C@@H]1CSCN1 XJ5151 [1,0,0,0,0,0|1,0,1]=3 49 B8R1.7 O=C(O)[C@H]1CCCO1 XJ6512 [1,0,0,0,0,0|1,0,1]=3 50 B8R1.7 O=C(O)[C@H]1CCNC1 JZ0220 [1,0,0,0,0,0|2,0,0]=3 51 B8R1.7 O=C(O)[C@H]1CCNC1 LT4960 [1,0,0,0,0,0|2,0,0]=3 52 B8R1.7 O=C(O)[C@H]1CCOC1 YH39058 [1,0,0,0,0,0|2,0,0]=3 53 B10R1.14 COC(=O)C1CCC(=O)C1 YH54630 [0,1,0,0,0,0|1,0,0]=2 54 B10R1.14 COC(=O)C1CCN(C)C1 XJ5154 [0,1,0,0,0,0|3,0,0]=4 55 B10R1.14 COC(=O)[C@@H]1CCC(=O)N1 XJ2802 [0,1,0,0,0,0|0,0,0]=1 56 B10R1.194 CN1C(=O)CC[C@H]1C(=O)O SY0027 [0,1,0,0,0,0|0,0,0]=1 57 B10R1.359 CC1(C)NC(C(=O)O)CS1 YH58695 [0,1,0,0,0,0|2,0,1]=4 58 B10R1.359 CC1(C)NC(C(=O)O)CS1 YH65814 [0,1,0,0,0,0|2,0,1]=4 59 B10R1.359 O=C(O)C1CCS(=O)(=O)N1 YH66505 [0,1,0,0,0,0|1,0,0]=2 60 B8R0.8 C=CCCC(N)C(=O)O RT13278 [0,0,1,0,0,0|1,0,0]=2 61 B8R0.8 CCCC[C@H](N)C(=O)O RT3896 [0,0,1,0,0,0|1,0,1]=3 62 B8R0.8 CSCCC(N)C(=O)O JZ0536 [0,0,1,0,0,0|2,0,0]=3 63 B8R0.8 CSCC[C@H](N)C(N)=O YH02073 [0,0,1,0,0,0|3,0,0]=4 64 B8R0.8 C[34S]CC[C@H](N)C(=O)O RT5594 [0,0,1,0,0,0|2,0,0]=3 65 B8R0.8 C[Se]CC[C@H](N)C(=O)O HL0850 [0,0,1,0,0,0|2,0,0]=3 66 B8R0.8 C[Se]CC[C@H](N)C(=O)O LT7572 [0,0,1,0,0,0|2,0,0]=3 67 B8R0.8 NCCC[C@H](N)C(=O)O HL1078 [0,0,1,0,0,0|1,0,1]=3 68 B8R0.8 NCCC[C@H](N)C(=O)O JZ0525 [0,0,1,0,0,0|1,0,1]=3 69 B8R0.8 NCCC[C@H](N)C(=O)O YH10461 [0,0,1,0,0,0|1,0,1]=3 70 B8R0.8 [C@@H](N)(CCCN)C(=O)O JZ1434 [0,0,1,0,0,0|1,0,1]=3 71 B8R0.8 [C@@H](N)(CCSC)C(=O)O JZ0524 [0,0,1,0,0,0|2,0,0]=3 72 B8R0.9 C=CC(=O)CCC(=O)O RT1271 [0,0,1,0,0,0|1,0,2]=4 73 B8R0.9 CCC(=O)NCC(=O)O RT16860 [0,0,1,0,0,0|0,0,0]=1 74 B8R0.9 CNC(=O)\C=C/C(=O)O JZ3047 [0,0,1,0,0,0|2,0,1]=4 75 B8R0.9 COC(=O)CCC(=O)O LQ2566 [0,0,1,0,0,0|2,0,0]=3 76 B8R0.9 COC(=O)\C=C/C(=O)O HL2437 [0,0,1,0,0,0|2,0,1]=4 77 B8R0.9 NCC(=O)CCC(=O)O LQ2887 [0,0,1,0,0,0|2,0,0]=3 78 B8R0.9 NCC(=O)CCC(=O)O YH23463 [0,0,1,0,0,0|2,0,0]=3 79 B8R0.9 NCC(=O)NCC(=O)O LT7835 [0,0,1,0,0,0|1,0,0]=2 80 B8R0.9 O=C(O)CNC(=O)CCl LQ3064 [0,0,1,0,0,0|1,0,0]=2 81 B8R0.15 CCCC(CC)C(=O)O RT16691 [0,0,1,0,0,0|2,0,1]=4 82 B8R0.23 C(C(=O)O)=C(/C)C(=O)O XJ0826 [0,0,1,0,0,0|2,0,1]=4 83 B8R0.23 CC(=O)CC(O)C(=O)O LX2390 [0,0,1,0,0,0|2,0,0]=3 84 B8R0.23 CC(=O)N[C@@H](C)C(=O)O JZ0415 [0,0,1,0,0,0|0,0,0]=1 85 B8R0.23 C\C(=C/C(=O)O)C(=O)O XJ0827 [0,0,1,0,0,0|2,0,1]=4 86 B8R0.23 NC(=O)C[C@H](N)C(=O)O RT5722 [0,0,1,0,0,0|3,0,0]=4 87 B8R0.23 N[C@@H](CC(=O)O)C(=O)O JZ0472 [0,0,1,0,0,0|3,0,0]=4 88 B8R0.23 N[C@@H](CC(=O)O)C(=O)O XJ4847 [0,0,1,0,0,0|3,0,0]=4 89 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4741 [0,0,1,0,0,0|3,0,0]=4 90 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4742 [0,0,1,0,0,0|3,0,0]=4 91 B8R0.23 O=C(O)CC(Br)C(=O)O YH66195 [0,0,1,0,0,0|3,0,0]=4 92 B8R0.23 O=C(O)CC(O)C(=O)O LQ1204 [0,0,1,0,0,0|3,0,0]=4 93 B8R0.23 O=C(O)C[C@@H](O)C(=O)O JZ4025 [0,0,1,0,0,0|3,0,0]=4 94 B8R0.23 O=C(O)C[C@@H](O)C(=O)O LT6415 [0,0,1,0,0,0|3,0,0]=4 95 B8R0.23 O=C(O)C[C@H](O)C(=O)O JZ1578 [0,0,1,0,0,0|3,0,0]=4 96 B8R0.28 CC(=O)CCCC(=O)O LQ2357 [0,0,1,0,0,0|1,0,0]=2 97 B8R0.28 CC(=O)NCCC(=O)O XJ2381 [0,0,1,0,0,0|2,0,0]=3 98 B8R0.28 CC(=O)SCCC(=O)O RT16513 [0,0,1,0,0,0|2,0,0]=3 99 B8R0.28 CC(C)CCCC(=O)O HL0282 [0,0,1,0,0,0|2,0,1]=4 100 B8R0.28 CC(O)CCCC(=O)O RT0557 [0,0,1,0,0,0|1,0,2]=4 101 B8R0.28 CN(C)CCCC(=O)O HL4424 [0,0,1,0,0,0|3,0,0]=4 102 B8R0.28 NC(=O)NCCC(=O)O RT5605 [0,0,1,0,0,0|1,0,0]=2 103 B8R0.28 NC(=[NH2+])SCCC(=O)O HL2976 [0,0,1,0,0,0|2,0,0]=3 104 B8R0.28 O=C(Cl)CCCC(=O)Cl LQ2315 [0,0,1,0,0,0|2,0,0]=3 105 B8R0.28 O=C(O)CNCC(=O)O HL1558 [0,0,1,0,0,0|2,0,0]=3 106 B8R0.28 O=C(O)CSCC(=O)O HL1472 [0,0,1,0,0,0|2,0,0]=3 107 B8R0.28 O=C(O)\C=C\CC(=O)O RT17597 [0,0,1,0,0,0|1,0,2]=4 108 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 YH91894 [0,0,0,0,1,0|2,0,1]=4 109 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 YH65895 [0,0,0,0,1,0|2,0,1]=4 110 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 YH65914 [0,0,0,0,1,0|2,0,1]=4 111 B8R1.23 O=C1CC(C(=O)O)C1 XJ4733 [0,0,0,0,1,0|1,0,0]=2 112 B10R1.13 CC1CCC(C(=O)O)CC1 LT2843 [0,0,0,0,0,1|2,0,1]=4 113 B10R1.13 CN1CCC(C(=O)O)CC1 LT0358 [0,0,0,0,0,1|3,0,0]=4 114 B10R1.13 CN1CCC(C(=O)O)CC1 YH14081 [0,0,0,0,0,1|3,0,0]=4 115 B10R1.13 NC1CCC(C(=O)O)CC1 XJ2555 [0,0,0,0,0,1|2,0,1]=4 116 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 XJ2556 [0,0,0,0,0,1|2,0,1]=4 117 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 YH51578 [0,0,0,0,0,1|2,0,1]=4 118 B10R1.13 O=C(O)C1CCC(F)CC1 RT1228 [0,0,0,0,0,1|2,0,1]=4 119 B10R1.13 O=C(O)C1CCC(O)CC1 LT6124 [0,0,0,0,0,1|1,0,2]=4 120 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 YH57421 [0,0,0,0,0,1|1,0,2]=4 121 B10R1.13 O=C1CCC(C(=O)O)CC1 XJ1441 [0,0,0,0,0,1|1,0,0]=2 122 B10R1.13 O=C1CN[C@@H](C(=O)O)CN1 YH29413 [0,0,0,0,0,1|1,0,0]=2 123 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 YH32817 [0,0,0,0,0,1|1,0,0]=2 124 B10R1.54 O=C(O)CC1CCC(=O)C1 YH50499 [0,0,0,0,0,1|1,0,0]=2 125 B10R1.113 C[C@@H]1CCN[C@@H](C(=O)O)C1 XJ6310 [0,0,0,0,0,1|2,0,1]=4 126 B10R1.113 O=C1CCCC(C(=O)O)N1 YH65796 [0,0,0,0,0,1|0,0,0]=1 127 B10R1.113 O=C1CNCC(C(=O)O)N1 YH29649 [0,0,0,0,0,1|0,0,0]=1 128 B10R1.113 O=C1CNC[C@@H](C(=O)O)N1 YH29411 [0,0,0,0,0,1|0,0,0]=1 129 B10R1.113 O=C1CSC[C@@H](C(=O)O)N1 RT4036 [0,0,0,0,0,1|0,0,0]=1 130 B7R0.3 COC(=O)CCC=O YH33690 [1,0,1,0,0,0|2,0,0]=4 131 B7R0.4 CCCCCC(N)=O HL0268 [1,0,1,0,0,0|1,0,1]=4 132 B7R0.4 CNCCCC(=O)O RT0333 [1,0,1,0,0,0|2,0,0]=4 133 B7R0.4 O=C(O)CCCCBr JZ0370 [1,0,1,0,0,0|1,0,1]=4 134 B7R0.4 O=C(O)CNCCO RT16423 [1,0,1,0,0,0|1,0,1]=4 135 B7R0.4 O=C([O-])CCCCO YH65793 [1,0,1,0,0,0|1,0,1]=4 136 B7R0.5 C#CC[C@H](N)C(=O)O JZ5534 [1,0,1,0,0,0|0,0,2]=4 137 B7R0.5 C=CCC(C)C(=O)O JZ4684 [1,0,1,0,0,0|1,0,1]=4 138 B7R0.5 C=CC[C@H](N)C(=O)O LT7555 [1,0,1,0,0,0|0,0,1]=3 139 B7R0.5 CCCC(C)C(=O)O LL0280 [1,0,1,0,0,0|1,0,1]=4 140 B7R0.5 CCC[C@H](C)C(=O)O RT0270 [1,0,1,0,0,0|1,0,1]=4 141 B7R0.5 CCC[C@H](N)C(=O)O LT7574 [1,0,1,0,0,0|0,0,1]=3 142 B7R0.5 CNCC(N)C(=O)O RT5659 [1,0,1,0,0,0|1,0,1]=4 143 B7R0.5 COCC(N)C(=O)O YH43849 [1,0,1,0,0,0|1,0,1]=4 144 B7R0.5 COC[C@@H](N)C(=O)O HL4811 [1,0,1,0,0,0|1,0,1]=4 145 B7R0.5 COC[C@H](N)C(=O)O XJ5093 [1,0,1,0,0,0|1,0,1]=4 146 B7R0.5 CSCC(C)C(=O)O RT5786 [1,0,1,0,0,0|2,0,0]=4 147 B7R0.5 CSC[C@H](N)C(=O)O JZ4436 [1,0,1,0,0,0|1,0,1]=4 148 B7R0.5 NC(CCO)C(=O)O XJ0825 [1,0,1,0,0,0|0,0,1]=3 149 B7R0.5 NC(CNO)C(=O)O RT5051 [1,0,1,0,0,0|1,0,1]=4 150 B7R0.5 NCC[C@@H](N)C(=O)O JZ5728 [1,0,1,0,0,0|1,0,0]=3 151 B7R0.5 NCC[C@H](N)C(=O)O LQ1967 [1,0,1,0,0,0|1,0,0]=3 152 B7R0.5 NCC[C@H](O)C(=O)O LT4053 [1,0,1,0,0,0|2,0,0]=4 153 B7R0.5 N[C@@H](CCO)C(=O)O JZ1619 [1,0,1,0,0,0|0,0,1]=3 154 B7R0.5 N[C@H](CCO)C(=O)O JZ2820 [1,0,1,0,0,0|0,0,1]=3 155 B7R0.6 CC(=O)CCC(=O)O RT1110 [1,0,1,0,0,0|1,0,0]=3 156 B7R0.6 CC(=O)CCC(C)=O LL0405 [1,0,1,0,0,0|2,0,0]=4 157 B7R0.6 CC(=O)CNC(C)=O YH65583 [1,0,1,0,0,0|1,0,0]=3 158 B7R0.6 CC(=O)NCC(=O)O LT7370 [1,0,1,0,0,0|0,0,0]=2 159 B7R0.6 CC(=O)NCC(N)=O JZ2078 [1,0,1,0,0,0|1,0,0]=3 160 B7R0.6 CC(=O)OCC(=O)Cl LT1689 [1,0,1,0,0,0|2,0,0]=4 161 B7R0.6 CC(=O)SCC(=O)O RT19781 [1,0,1,0,0,0|1,0,0]=3 162 B7R0.6 CC(=O)\C=C\C(=O)O JZ2572 [1,0,1,0,0,0|1,0,1]=4 163 B7R0.6 CC(=O)\C=C\C(=O)O YH65778 [1,0,1,0,0,0|1,0,1]=4 164 B7R0.6 N=C(N)NCC(=O)O JZ1558 [1,0,1,0,0,0|2,0,0]=4 165 B7R0.6 NC(=O)CCC(=O)O JZ4062 [1,0,1,0,0,0|2,0,0]=4 166 B7R0.6 O=C(O)CCC(=O)O LL0407 [1,0,1,0,0,0|2,0,0]=4 167 B7R0.6 O=C(O)CCC(=O)O XJ4835 [1,0,1,0,0,0|2,0,0]=4 168 B7R0.15 CCC(CO)C(=O)O RT1245 [1,0,1,0,0,0|0,0,2]=4 169 B7R0.15 CN[C@@H](CN)C(=O)O RT4912 [1,0,1,0,0,0|1,0,1]=4 170 B7R1.1 O=CC1CCCC1 XJ1419 [2,0,0,0,0,0|1,0,1]=4 171 B7R1.1 O=CC1CCCO1 LX2512 [2,0,0,0,0,0|1,0,1]=4 172 B7R1.1 OCC1CCCN1 RT14572 [2,0,0,0,0,0|0,0,2]=4 173 B7R1.1 OC[C@@H]1CCCN1 LT7573 [2,0,0,0,0,0|0,0,2]=4 174 B7R1.1 OC[C@@H]1CCCN1 LT7642 [2,0,0,0,0,0|0,0,2]=4 175 B7R1.2 CC1CCC(=O)C1 XJ1883 [2,0,0,0,0,0|1,0,1]=4 176 B7R1.2 C[C@H]1COC(=O)N1 YH59595 [2,0,0,0,0,0|1,0,1]=4 177 B7R1.2 O=C1CC(O)CN1 RT4517 [2,0,0,0,0,0|2,0,0]=4 178 B7R1.2 O=C1CCC(=O)N1 LT7207 [2,0,0,0,0,0|0,0,1]=3 179 B7R1.2 O=C1CCC(=O)O1 JZ0987 [2,0,0,0,0,0|1,0,1]=4 180 B7R1.2 O=C1CNC(=O)N1 JZ1566 [2,0,0,0,0,0|1,0,1]=4 181 B7R1.2 O=C1C[C@@H](O)CN1 RT3914 [2,0,0,0,0,0|2,0,0]=4 182 B7R1.2 O=C1C[C@H](O)CN1 M0400303 [2,0,0,0,0,0|2,0,0]=4 183 B9R0.7 CC(=O)CC[C@H](N)C(=O)O RT5317 [0,1,1,0,0,0|0,0,0]=2 184 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YH12829 [0,1,1,0,0,0|1,0,0]=3 185 B9R0.7 CC(=O)SC[C@H](C)C(=O)O RT0154 [0,1,1,0,0,0|2,0,0]=4 186 B9R0.7 CC(C)CC[C@@H](N)C(=O)O HL3488 [0,1,1,0,0,0|1,0,1]=4 187 B9R0.7 CC(C)CC[C@H](N)C(=O)O RT5348 [0,1,1,0,0,0|1,0,1]=4 188 B9R0.7 CC(CCC(=O)O)C(=O)O LQ1206 [0,1,1,0,0,0|1,0,0]=3 189 B9R0.7 CS(=O)CCC(N)C(=O)O XJ5975 [0,1,1,0,0,0|1,0,0]=3 190 B9R0.7 NC(=O)CC[C@H](N)C(=O)O LT7544 [0,1,1,0,0,0|0,0,0]=2 191 B9R0.7 NC(=O)NCC(F)C(=O)O RT5619 [0,1,1,0,0,0|2,0,0]=4 192 B9R0.7 NC(=O)NCC(N)C(=O)O RT5528 [0,1,1,0,0,0|1,0,0]=3 193 B9R0.7 NC(CCC(=O)O)C(=O)O JZ1411 [0,1,1,0,0,0|0,0,0]=2 194 B9R0.7 NC(CCC(=O)O)C(=O)O JZ5344 [0,1,1,0,0,0|0,0,0]=2 195 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O JZ1614 [0,1,1,0,0,0|0,0,0]=2 196 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O XJ0521 [0,1,1,0,0,0|0,0,0]=2 197 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] JZ2957 [0,1,1,0,0,0|0,0,1]=3 198 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] LT7546 [0,1,1,0,0,0|0,0,1]=3 199 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] RT5718 [0,1,1,0,0,0|0,0,1]=3 200 B9R0.7 N[C@@H](CCC([15NH2])=O)C(=O)O RT0547 [0,1,1,0,0,0|0,0,0]=2 201 B9R0.7 O=C(O)CCC(=O)C(=O)O LT6568 [0,1,1,0,0,0|1,0,1]=4 202 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] RT0433 [0,1,1,0,0,0|1,0,1]=4 203 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] RT0454 [0,1,1,0,0,0|1,0,1]=4 204 B9R0.7 O=C([O-])CC[C@H](O)C(=O)[O-] RT0460 [0,1,1,0,0,0|1,0,1]=4 205 B9R0.8 COC(=O)[C@H](N)CCCN JZ0421 [0,1,1,0,0,0|1,0,1]=4 206 B9R0.42 N[C@@H](CN(O)N=O)C(=O)O RT5408 [0,1,1,0,0,0|2,0,0]=4 207 B9R0.47 C(=O)CCC[C@H](N)C(=O)O XJ1581 [0,1,1,0,0,0|0,0,0]=2 208 B9R0.47 C=CCCCC(N)C(=O)O RT18866 [0,1,1,0,0,0|1,0,0]=3 209 B9R0.47 CCSCC[C@H](N)C(=O)O RT5770 [0,1,1,0,0,0|1,0,1]=4 210 B9R0.47 NCCCCC(N)C(=O)O JZ1418 [0,1,1,0,0,0|1,0,1]=4 211 B9R0.47 NCCCCC(N)C(=O)O JZ1419 [0,1,1,0,0,0|1,0,1]=4 212 B9R0.47 NCCCC[C@@H](N)C(=O)O JZ1430 [0,1,1,0,0,0|1,0,1]=4 213 B9R0.47 NCCCC[C@H](N)C(=O)O JZ0474 [0,1,1,0,0,0|1,0,1]=4 214 B9R0.47 NCCCC[C@H](N)C(=O)O JZ1624 [0,1,1,0,0,0|1,0,1]=4 215 B9R0.47 NCCCC[C@H](N)C(=O)O RT5744 [0,1,1,0,0,0|1,0,1]=4 216 B9R0.47 N[C@@H](CCCCO)C(=O)O RT5052 [0,1,1,0,0,0|0,0,2]=4 217 B9R0.47 N[C@@H](CSCCO)C(=O)O RT5641 [0,1,1,0,0,0|0,0,2]=4 218 B9R0.47 [N-]=[N+]=NCC[C@H](N)C(=O)O RT4981 [0,1,1,0,0,0|2,0,0]=4 219 B9R0.23 COC(=O)C(O)CC(=O)O RT1114 [0,1,1,0,0,0|2,0,0]=4 220 B9R0.23 COC(=O)[C@@H](N)CC(=O)O JZ0952 [0,1,1,0,0,0|2,0,0]=4 221 B9R0.23 COC(=O)[C@@H](O)CC(=O)O RT0148 [0,1,1,0,0,0|2,0,0]=4 222 B9R0.23 COC(=O)[C@H](O)CC(=O)O RT0548 [0,1,1,0,0,0|2,0,0]=4 223 B9R0.24 CCC(=O)CCC(=O)CC RT0042 [0,1,1,0,0,0|2,0,0]=4 224 B9R0.24 CNC(=O)CNC(=O)CN JZ3357 [0,1,1,0,0,0|2,0,0]=4 225 B9R0.24 COC(=O)CCC(=O)OC HL1321 [0,1,1,0,0,0|2,0,0]=4 226 B9R0.48 CCCC(=O)NCC(=O)O RT5454 [0,1,1,0,0,0|0,0,0]=2 227 B9R0.48 CCOC(=O)\C=C/C(=O)O RT18747 [0,1,1,0,0,0|1,0,1]=4 228 B9R0.15 C=CCC(CCC)C(=O)O RT16821 [0,1,1,0,0,0|2,0,0]=4 229 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O JZ1685 [0,1,1,0,0,0|1,0,0]=3 230 B9R0.39 CCC(CC(=O)O)C(=O)O JZ4023 [0,1,1,0,0,0|1,0,0]=3 231 B9R0.39 CCC(NC(C)=O)C(=O)O RT4978 [0,1,1,0,0,0|0,0,0]=2 232 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O M0403087 [0,1,1,0,0,0|2,0,0]=4 233 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O RT5777 [0,1,1,0,0,0|1,0,0]=3 234 B9R0.11 CC(=O)OC(C)(C)C(=O)Br LQ5061 [0,1,1,0,0,0|2,0,0]=4 235 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl LQ5060 [0,1,1,0,0,0|2,0,0]=4 236 B9R0.11 C[C@@](N)(CC(=O)O)C(=O)O RT5324 [0,1,1,0,0,0|2,0,0]=4 237 B9R0.11 C[C@](N)(CC(=O)O)C(=O)O RT5323 [0,1,1,0,0,0|2,0,0]=4 238 B9R0.1 CN(CCCC(=O)O)N=O RT1205 [0,1,1,0,0,0|2,0,0]=4 239 B9R0.1 COC(=O)CCCC(=O)Cl LQ1781 [0,1,1,0,0,0|1,0,0]=3 240 B9R0.1 COC(=O)CCC[N+](=O)[O-] RT1112 [0,1,1,0,0,0|2,0,0]=4 241 B9R0.1 O=C(O)CCNC(=O)CBr RT5655 [0,1,1,0,0,0|2,0,0]=4 242 B9R0.53 CC(=O)NC(C)CC(=O)O CJ2778 [0,1,1,0,0,0|2,0,0]=4 243 B9R0.53 O=C(O)CC(=O)CC(=O)O LT2608 [0,1,1,0,0,0|1,0,1]=4 244 B9R0.53 O=C(O)CC(O)CC(=O)O RT0446 [0,1,1,0,0,0|1,0,0]=3 245 B9R1.7 CCOC1CCC(=O)N1 YH59072 [1,1,0,0,0,0|1,0,1]=4 246 B9R1.11 COC(=O)C1CC=CC1 YH08307 [1,1,0,0,0,0|1,0,1]=4 247 B9R1.11 COC(=O)C1CCCC1 LQ2705 [1,1,0,0,0,0|1,0,1]=4 248 B9R1.11 COC(=O)C1CCCO1 YH57736 [1,1,0,0,0,0|1,0,1]=4 249 B9R1.11 COC(=O)C1CCNC1 LL1732 [1,1,0,0,0,0|2,0,0]=4 250 B9R1.11 COC(=O)C1CCNC1 YH65491 [1,1,0,0,0,0|2,0,0]=4 251 B9R1.11 COC(=O)[C@@H]1CCNC1 YH91600 [1,1,0,0,0,0|2,0,0]=4 252 B9R1.11 NOC(=O)C1CCOC1 YH29839 [1,1,0,0,0,0|2,0,0]=4 253 B9R1.11 [C@@H]1(C(=O)OC)CCCN1 RT5470 [1,1,0,0,0,0|0,0,1]=3 254 B9R1.41 C[C@H]1CCN[C@@H]1C(=O)O LX2597 [1,1,0,0,0,0|0,0,1]=3 255 B9R1.41 NN1CCC[C@@H]1C(=O)O RT5473 [1,1,0,0,0,0|0,0,1]=3 256 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O YH58047 [1,1,0,0,0,0|1,0,1]=4 257 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O HL3616 [1,1,0,0,0,0|1,0,1]=4 258 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O XJ4455 [1,1,0,0,0,0|1,0,1]=4 259 B9R1.41 O=C(O)[C@@H]1NCC[C@H]1O RT15056 [1,1,0,0,0,0|0,0,1]=3 260 B9R1.163 CC1(C(=O)O)CCNC1 YH92672 [1,1,0,0,0,0|2,0,0]=4 261 B9R1.163 O=C(O)C1(O)CCCC1 JZ5118 [1,1,0,0,0,0|1,0,1]=4 262 B11R1.3 O=CN1CCC(C(=O)O)CC1 YH88768 [0,1,0,0,0,1|2,0,0]=4 263 B11R1.22 COC(=O)C1CCC(=O)CC1 RT16424 [0,1,0,0,0,1|1,0,0]=3 264 B11R1.74 O=C1CC(=O)CC(C(=O)O)C1 YH01276 [0,1,0,0,0,1|1,0,0]=3 265 B11R1.266 O=CN1CCCC(C(=O)O)C1 LT0349 [0,1,0,0,0,1|2,0,0]=4 266 B11R1.266 O=NN1CCCC(C(=O)O)C1 RT14821 [0,1,0,0,0,1|2,0,0]=4 267 B11R1.15 CCOC(=O)N1CCC(=O)C1 YH35729 [0,2,0,0,0,0|2,0,0]=4 268 B11R1.15 CCOC(=O)[C@@H]1CCC(=O)N1 YH15335 [0,2,0,0,0,0|0,0,0]=2 269 B11R1.15 CCSC(=O)[C@@H]1CCC(=O)N1 RT15580 [0,2,0,0,0,0|0,1,0]=3 270 B11R1.64 CCN1C(=O)CC[C@H]1C(=O)O SY0028 [0,2,0,0,0,0|0,0,0]=2 271 B9R1.6 O=C(O)C1CC=CCC1 JZ4561 [0,0,1,1,0,0|2,0,0]=4 272 B9R1.6 O=C(O)C1CC=CCC1 SY0237 [0,0,1,1,0,0|2,0,0]=4 273 B9R1.6 O=C(O)C1CCCCN1 LT0384 [0,0,1,1,0,0|1,0,1]=4 274 B9R1.6 O=C(O)[C@@H]1CC=CCC1 YH07763 [0,0,1,1,0,0|2,0,0]=4 275 B9R1.6 O=C(O)[C@H]1CCCCN1 JZ0473 [0,0,1,1,0,0|1,0,1]=4 276 B9R1.6 O=C(O)[C@H]1CCCCN1 LX2188 [0,0,1,1,0,0|1,0,1]=4 277 B9R1.110 N[C@@H](C(=O)O)C1CCC1 LX3279 [0,0,1,1,0,0|1,0,1]=4 278 B9R1.110 N[C@H](C(=O)O)C1CCC1 YH03378 [0,0,1,1,0,0|1,0,1]=4 279 B9R1.112 N[C@H](CC1CC1)C(=O)O YH28806 [0,0,1,1,0,0|1,0,1]=4 280 B9R1.53 CC(=O)OC1CC(=O)N1 LQ4610 [0,0,1,1,0,0|2,0,0]=4 281 B9R2.39 O=C1NC2C=CC1C2 RT14571 [1,0,0,1,0,0|1,0,0]=3 282 B7R0.16 CC(=O)C(C)C(=O)O RT0514 [0,0,1,0,1,0|0,0,0]=2 283 B7R0.16 CC(=O)C(C)C(C)=O LQ1450 [0,0,1,0,1,0|1,0,0]=3 284 B7R0.16 CC(O)C(C)C(=O)O RT0216 [0,0,1,0,1,0|0,0,2]=4 285 B7R0.16 O=C(O)C(Br)C(=O)O RT16218 [0,0,1,0,1,0|2,0,0]=4 286 B7R0.16 O=C(O)C(O)C(=O)O XJ0125 [0,0,1,0,1,0|2,0,0]=4 287 B7R1.18 O=C(Cl)C1CCC1 HL2843 [1,0,0,0,1,0|1,0,1]=4 288 B7R1.18 O=C(O)C1CCC1 LT4667 [1,0,0,0,1,0|0,0,1]=3 289 B7R1.18 O=C(O)C1CCO1 YH90563 [1,0,0,0,1,0|1,0,0]=3 290 B7R1.18 O=C(O)C1CNC1 RT5032 [1,0,0,0,1,0|1,0,1]=4 291 B7R1.18 O=C(O)C1CNC1 YH21684 [1,0,0,0,1,0|1,0,1]=4 292 B7R1.18 O=C(O)[C@@H]1CCN1 RT5004 [1,0,0,0,1,0|0,0,0]=2 293 B9R0.55 CC(=O)NCCCC(=O)O XJ2382 [0,0,1,0,0,1|1,0,0]=3 294 B9R0.55 NC(=O)CCCCC(N)=O HL0293 [0,0,1,0,0,1|1,0,0]=3 295 B9R0.55 O=C(Cl)CCCCC(=O)Cl XJ0397 [0,0,1,0,0,1|2,0,0]=4 296 B9R0.55 O=C(O)CCCCC(=O)O LQ4458 [0,0,1,0,0,1|1,0,0]=3 297 B9R0.55 O=C(O)CCCCC(=O)O RT17669 [0,0,1,0,0,1|1,0,0]=3 298 B9R0.55 O=C([O-])CCCCC(=O)[O-] JZ5289 [0,0,1,0,0,1|1,0,1]=4 299 B9R0.55 O=C([O-])CCCCC(=O)[O-] LT4846 [0,0,1,0,0,1|1,0,1]=4 300 B9R1.13 O=C(O)CC1CCCC1 HL0662 [1,0,0,0,0,1|1,0,1]=4 301 B9R1.13 O=C(O)CC1CCCN1 RT14441 [1,0,0,0,0,1|0,0,1]=3 302 B9R1.13 O=C(O)CC1CCSS1 YH57107 [1,0,0,0,0,1|2,0,0]=4 303 B9R1.13 O=C(O)C[C@@H]1CCCN1 LQ5306 [1,0,0,0,0,1|0,0,1]=3 304 B9R1.13 O=C(O)C[C@@H]1CCNC1 YH28994 [1,0,0,0,0,1|2,0,0]=4 305 B9R1.13 O=C(O)C[C@H]1CCNC1 LX2326 [1,0,0,0,0,1|2,0,0]=4 306 B11R1.20 CC(=O)NC1CCC(=O)CC1 CJ2353 [0,0,0,0,0,2|2,0,0]=4