0 B9R1.35 C(=O)([C@H]1NC(=O)CC1)O T0507 [0,0,0,0,0,0|2,0,2]=4 1 B9R1.35 O=C(O)C1CCC(N1)=O T9371 [0,0,0,0,0,0|2,0,2]=4 2 B9R1.35 OC(=O)[C@@H]1CCC(=O)N1 T31268 [0,0,0,0,0,0|2,0,2]=4 3 B9R1.35 OC(=O)[C@H]1CCC(=O)N1 T4814 [0,0,0,0,0,0|2,0,2]=4 4 B9R1.35 OC1CCC(=C1)C(O)=O T24146 [0,0,0,0,0,0|1,0,2]=3 5 B9R1.35 O[C@@H]1CN[C@@H](C1)C(O)=O T37512 [0,0,0,0,0,0|0,0,0]=0 6 B9R1.35 O[C@H]1CN[C@@H](C1)C(O)=O T2A2476 [0,0,0,0,0,0|0,0,0]=0 7 B9R1.35 O[C@H]1CN[C@H](C1)C(O)=O T4712 [0,0,0,0,0,0|0,0,0]=0 8 B8R1.1 OC[C@H]1CC[C@H](O)C1 TN2950 [1,0,0,0,0,0|1,0,1]=3 9 B8R1.7 C1[C@@H](NCS1)C(=O)O T21115 [1,0,0,0,0,0|1,0,0]=2 10 B8R1.7 OC(=O)C1CSCN1 T0221 [1,0,0,0,0,0|1,0,0]=2 11 B8R1.7 OC(=O)C1CSSC1 T10388 [1,0,0,0,0,0|3,0,0]=4 12 B8R1.7 OC(=O)[C@@H]1CCCN1 T2O2683 [1,0,0,0,0,0|0,0,0]=1 13 B8R1.7 OC(=O)[C@@H]1CSCN1 T4292 [1,0,0,0,0,0|1,0,0]=2 14 B8R1.7 OC(=O)[C@H]1CCCN1 T5302 [1,0,0,0,0,0|0,0,0]=1 15 B8R1.7 OC([C@H]1NCCC1)=O TN1593 [1,0,0,0,0,0|0,0,0]=1 16 B10R1.59 N[C@H]1CC(=C)C[C@H]1C(O)=O T27580 [0,1,0,0,0,0|2,0,1]=4 17 B10R1.194 CC1C(O)OCC1C(C)=O T25170 [0,1,0,0,0,0|3,0,0]=4 18 B8R0.8 C(=O)([C@@H](N)CCCN)O T0737 [0,0,1,0,0,0|3,0,0]=4 19 B8R0.8 CCCCC(C)C(O)=O T8080 [0,0,1,0,0,0|2,0,0]=3 20 B8R0.8 CCCCC(O)C(O)=O T5224 [0,0,1,0,0,0|3,0,0]=4 21 B8R0.8 CCCC[C@H](N)C(O)=O T4765 [0,0,1,0,0,0|3,0,0]=4 22 B8R0.8 NCCC[C@@H](N)C(O)=O T0551 [0,0,1,0,0,0|3,0,0]=4 23 B8R0.8 NCCC[C@H](N)C(O)=O T2O2701 [0,0,1,0,0,0|3,0,0]=4 24 B8R0.9 NC(CCC(O)=O)C=C T0128 [0,0,1,0,0,0|2,0,1]=4 25 B8R0.9 NC(CCC(O)=O)C=C T0128L [0,0,1,0,0,0|2,0,1]=4 26 B8R0.9 NCC(=O)CCC(O)=O T14047 [0,0,1,0,0,0|0,0,2]=3 27 B8R0.9 NCC(=O)CCC(O)=O T1662 [0,0,1,0,0,0|0,0,2]=3 28 B8R0.9 NCC(=O)NCC(O)=O T5286 [0,0,1,0,0,0|1,0,2]=4 29 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,0,1,0,0,0|2,0,1]=4 30 B8R0.23 CC(C)CC(N)C(O)=O T4772 [0,0,1,0,0,0|1,0,0]=2 31 B8R0.23 CC(C)C[C@@H](O)C(O)=O T19539 [0,0,1,0,0,0|2,0,0]=3 32 B8R0.23 CC(C)C[C@H](C(O)=O)N T9299 [0,0,1,0,0,0|1,0,0]=2 33 B8R0.23 CC(C)C[C@H](N)C(O)=O T3O2749 [0,0,1,0,0,0|1,0,0]=2 34 B8R0.23 CC(C)C[C@H](N)[13C](O)=O T32811 [0,0,1,0,0,0|1,0,0]=2 35 B8R0.23 CC(C)C[C@H](O)C(O)=O T5294 [0,0,1,0,0,0|2,0,0]=3 36 B8R0.23 CC(CC(O)=O)C(O)=O T5231 [0,0,1,0,0,0|2,0,1]=4 37 B8R0.23 CN(C)CC(N)C(O)=O T25128 [0,0,1,0,0,0|2,0,0]=3 38 B8R0.23 CS(=O)C[C@@H](N)C(O)=O T19759 [0,0,1,0,0,0|1,0,1]=3 39 B8R0.23 NC(CC(N)=O)C(O)=O TN3877 [0,0,1,0,0,0|1,0,2]=4 40 B8R0.23 N[C@@H](CC(Cl)Cl)C(O)=O T30135 [0,0,1,0,0,0|2,0,0]=3 41 B8R0.23 N[C@@H](CC(N)=O)C(O)=O T2O2774 [0,0,1,0,0,0|1,0,2]=4 42 B8R0.23 N[C@@H](CC(N)=O)C(O)=O T8392 [0,0,1,0,0,0|1,0,2]=4 43 B8R0.23 N[C@@H](CC(O)=O)C(O)=O T19399 [0,0,1,0,0,0|1,0,1]=3 44 B8R0.23 N[C@@H](CC(O)=O)C(O)=O T2O2731 [0,0,1,0,0,0|1,0,1]=3 45 B8R0.23 N[C@@H](CC(O)=O)C([O-])=O T19554 [0,0,1,0,0,0|1,0,2]=4 46 B8R0.23 N[C@@H](CS(O)=O)C(O)=O T11803 [0,0,1,0,0,0|2,0,0]=3 47 B8R0.23 N[C@@H](CS(O)=O)C(O)=O T41301 [0,0,1,0,0,0|2,0,0]=3 48 B8R0.23 N[C@H](CC(N)=O)C(O)=O TN3748 [0,0,1,0,0,0|1,0,2]=4 49 B8R0.23 N[C@H](CC(O)=O)C(O)=O T4885 [0,0,1,0,0,0|1,0,1]=3 50 B8R0.23 OC(CC(O)=O)C(O)=O T20113 [0,0,1,0,0,0|2,0,1]=4 51 B8R0.23 OC(CC(O)=O)C(O)=O T2S0850 [0,0,1,0,0,0|2,0,1]=4 52 B8R0.23 O[C@@H](CC(O)=O)C(O)=O T4838 [0,0,1,0,0,0|2,0,1]=4 53 B8R0.28 OC(=O)CCCC(O)=O T4794 [0,0,1,0,0,0|2,0,1]=4 54 B8R0.28 OC(=O)CSCC(O)=O T19746 [0,0,1,0,0,0|2,0,1]=4 55 B10R1.13 OC1CCC(CC1)C(O)=O T19135 [0,0,0,0,0,1|1,0,0]=2 56 B10R1.13 O[C@H]1CC[C@@H](CC1)C(O)=O T8091 [0,0,0,0,0,1|1,0,0]=2 57 B7R0.4 NCCCCC(O)=O T5089 [1,0,1,0,0,0|0,0,0]=2 58 B7R0.4 OC(=O)COCCBr T14786 [1,0,1,0,0,0|2,0,0]=4 59 B7R0.5 C#CCC(C(=O)O)N T20129 [1,0,1,0,0,0|0,0,2]=4 60 B7R0.5 CC(CC=C)C(O)=O T8058 [1,0,1,0,0,0|1,0,1]=4 61 B7R0.5 CC/C=C(\C)C(O)=O T8052 [1,0,1,0,0,0|1,0,1]=4 62 B7R0.5 CCCC(=O)C(O)=O T13484 [1,0,1,0,0,0|1,0,1]=4 63 B7R0.5 CCCC(C)C(O)=O T5685 [1,0,1,0,0,0|1,0,0]=3 64 B7R0.5 CCCC(N)C(O)=O T11054 [1,0,1,0,0,0|0,0,0]=2 65 B7R0.5 CCC[C@H](N)C(O)=O T4788 [1,0,1,0,0,0|0,0,0]=2 66 B7R0.5 CNCC(N)C([O-])=O T33346 [1,0,1,0,0,0|1,0,1]=4 67 B7R0.5 CSC[C@H](N)C(O)=O T8072 [1,0,1,0,0,0|1,0,0]=3 68 B7R0.5 C[Se]C[C@H](N)C(O)=O T7727 [1,0,1,0,0,0|1,0,0]=3 69 B7R0.5 NC(CC=C)C(O)=O T25052 [1,0,1,0,0,0|0,0,2]=4 70 B7R0.5 NC(CCS)C(O)=O T4863 [1,0,1,0,0,0|0,1,0]=3 71 B7R0.5 NCC[C@H](N)C(O)=O T7595 [1,0,1,0,0,0|1,0,0]=3 72 B7R0.5 N[C@@H](CC#N)C(O)=O T13576 [1,0,1,0,0,0|1,0,1]=4 73 B7R0.5 N[C@@H](CC=C)C(O)=O T37190 [1,0,1,0,0,0|0,0,2]=4 74 B7R0.5 N[C@@H](CCO)C(O)=O T4757 [1,0,1,0,0,0|0,0,0]=2 75 B7R0.5 N[C@@H](CCS)C(O)=O T19392 [1,0,1,0,0,0|0,1,0]=3 76 B7R0.5 N[C@@H](CNC)C(O)=O T22911 [1,0,1,0,0,0|1,0,0]=3 77 B7R0.5 N[C@@H](CSS)C(O)=O T26269 [1,0,1,0,0,0|1,1,0]=4 78 B7R0.6 CC(=O)CCC(O)=O T5551 [1,0,1,0,0,0|0,0,2]=4 79 B7R0.6 CC(C)CCC(O)=O T19138 [1,0,1,0,0,0|1,0,0]=3 80 B7R0.6 OC(=O)CCC(O)=O T2719 [1,0,1,0,0,0|1,0,1]=4 81 B7R0.15 CCC(CC)C(O)=O T8027 [1,0,1,0,0,0|1,0,0]=3 82 B7R0.2 CC(C)C[C@H](N)C=O T25675 [1,0,1,0,0,0|1,0,0]=3 83 B7R0.2 CC(C)C[C@H](N)CO T5652 [1,0,1,0,0,0|1,0,1]=4 84 B9R0.7 CC(CCC(O)=O)C(O)=O T5063 [0,1,1,0,0,0|1,0,1]=4 85 B9R0.7 CC(CCC(O)=O)C(O)=O T5260 [0,1,1,0,0,0|1,0,1]=4 86 B9R0.42 O=C(O)C(C)OC(CO)=O T19521 [0,1,1,0,0,0|1,0,1]=4 87 B9R0.47 CCCCCC(C)C(O)=O T8008 [0,1,1,0,0,0|2,0,0]=4 88 B9R0.24 COC(=O)CCC(=O)CN T19421 [0,1,1,0,0,0|0,0,2]=4 89 B9R0.24 COC(=O)CCC(=O)CN T5002 [0,1,1,0,0,0|0,0,2]=4 90 B9R0.15 CCCC(CCC)C(O)=O T6474 [0,1,1,0,0,0|2,0,0]=4 91 B9R0.15 CCCC(CCC)C(O)=O T7064 [0,1,1,0,0,0|2,0,0]=4 92 B9R0.39 CN[C@H](CC(=O)O)C(=O)O T6608 [0,1,1,0,0,0|0,0,1]=3 93 B9R0.57 C(C(C(=O)O)N)P(=O)(O)O T22730 [0,1,1,0,0,0|2,0,0]=4 94 B9R0.57 CC(C)(C)C[C@H](N)C(O)=O T31907 [0,1,1,0,0,0|1,0,0]=3 95 B9R0.57 N[C@@H](CS(=O)(O)=O)C(O)=O T23930 [0,1,1,0,0,0|2,0,0]=4 96 B9R0.57 N[C@@H](CS(O)(=O)=O)C(O)=O T5083 [0,1,1,0,0,0|2,0,0]=4 97 B9R0.79 CC(O)[C@H](C)[C@H](N)C(O)=O T7448 [0,1,1,0,0,0|0,0,0]=2 98 B9R0.79 CC(O)[C@H](C)[C@H](N)C(O)=O TN6405 [0,1,1,0,0,0|0,0,0]=2 99 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(O)=O T2P2919 [0,1,1,0,0,0|0,0,0]=2 100 B9R0.79 N[C@@H]([C@H](O)C(O)=O)C(O)=O T22916 [0,1,1,0,0,0|1,0,1]=4 101 B9R0.56 OC(=O)CNCP(O)(O)=O T19857 [0,1,1,0,0,0|2,0,0]=4 102 B9R0.56 OC(=O)CNCP(O)([O-])=O T20547 [0,1,1,0,0,0|2,0,0]=4 103 B9R1.11 ONC(=O)C1=CCCC1 T25175 [1,1,0,0,0,0|1,0,1]=4 104 B9R1.41 CN1CCC[C@H]1C(O)=O T40569 [1,1,0,0,0,0|0,0,0]=2 105 B9R1.41 NC1CCCC1C(O)=O T27023 [1,1,0,0,0,0|1,0,0]=3 106 B9R1.163 NC1(CCCC1)C(O)=O T9626 [1,1,0,0,0,0|1,0,0]=3 107 B9R1.152 N[C@@]1(C[C@H](F)C1)C(O)=O T31812 [0,1,0,0,1,0|1,0,0]=3 108 B11R1.3 NC[C@H]1CC[C@@H](CC1)C(O)=O T0949 [0,1,0,0,0,1|2,0,0]=4 109 B11R1.175 OC(=O)[C@H]1CN[C@@H](C1)C(O)=O T22918 [0,2,0,0,0,0|0,0,0]=2 110 B11R1.489 C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O T19980 [0,2,0,0,0,0|0,0,2]=4 111 B9R1.6 OC(=O)C1CCCCC1 T5563 [0,0,1,1,0,0|2,0,0]=4 112 B9R1.6 OC(=O)C1CCCCN1 T4819 [0,0,1,1,0,0|1,0,0]=3 113 B9R1.6 OC(=O)[C@@H]1CCCCN1 T4762 [0,0,1,1,0,0|1,0,0]=3 114 B9R1.6 OC(=O)[C@H]1CCCCN1 T13634 [0,0,1,1,0,0|1,0,0]=3 115 B9R1.6 OC(=O)[C@H]1CCCNC1 T20114 [0,0,1,1,0,0|2,0,0]=4 116 B9R1.6 OC([C@@H]1CCCNC1)=O T22482 [0,0,1,1,0,0|2,0,0]=4 117 B9R2.39 O=C1CC2CCC1C2 TN4667 [1,0,0,1,0,0|2,0,0]=4 118 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,0,1,0,1,0|2,0,0]=4 119 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,0,1,0,1,0|1,0,0]=3 120 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,0,1,0,1,0|1,0,0]=3 121 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [0,0,1,0,1,0|0,0,0]=2 122 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [0,0,1,0,1,0|0,0,0]=2 123 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [0,0,1,0,1,0|0,0,0]=2 124 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,0,1,0,1,0|1,0,0]=3 125 B7R0.16 NC(C(O)=O)C(O)=O T5244 [0,0,1,0,1,0|1,0,1]=4 126 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [0,0,1,0,1,0|0,0,0]=2 127 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [0,0,1,0,1,0|0,0,0]=2 128 B7R1.18 OC(=O)C1CCN1 T8100 [1,0,0,0,1,0|0,0,0]=2 129 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [1,0,0,0,1,0|0,0,0]=2