0 B9R1.35 O=C(O)C1=CC=C(Br)N1 M29567 [0,0,0,0,0,0|1,0,3]=4 1 B9R1.35 O=C(O)C1CC(O)CN1 M18696 [0,0,0,0,0,0|2,0,2]=4 2 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 M28133 [0,0,0,0,0,0|2,0,2]=4 3 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 M19584 [0,0,0,0,0,0|2,0,2]=4 4 B9R1.35 O=C1CCC(C(=O)O)N1 M28638 [0,0,0,0,0,0|0,0,0]=0 5 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 M16901 [0,0,0,0,0,0|0,0,0]=0 6 B9R1.35 O=C1CC[C@H](C(=O)O)N1 M19602 [0,0,0,0,0,0|0,0,0]=0 7 B9R1.35 O=C1N[C@H](C(=O)O)CS1 M20115 [0,0,0,0,0,0|1,0,0]=1 8 B8R1.1 CCC1CCC(=O)O1 M21388 [1,0,0,0,0,0|2,0,1]=4 9 B8R1.7 O=C(O)C1CCCN1 M18044 [1,0,0,0,0,0|0,0,1]=2 10 B8R1.7 O=C(O)C1CSCN1 M14520 [1,0,0,0,0,0|1,0,1]=3 11 B8R1.7 O=C(O)C1CSSC1 M24007 [1,0,0,0,0,0|3,0,0]=4 12 B8R1.7 O=C(O)[C@@H]1CSCN1 M18456 [1,0,0,0,0,0|1,0,1]=3 13 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [1,0,0,0,0,0|0,0,1]=2 14 B10R1.14 COC(=O)[C@@H]1CCC(=O)N1 M26296 [0,1,0,0,0,0|0,0,0]=1 15 B8R0.8 CCCCC(C)C(=O)O M21371 [0,0,1,0,0,0|2,0,1]=4 16 B8R0.8 CCCCC(O)C(=O)O M20063 [0,0,1,0,0,0|2,0,1]=4 17 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [0,0,1,0,0,0|1,0,1]=3 18 B8R0.8 CSCCC(N)C(=O)O M18867 [0,0,1,0,0,0|2,0,0]=3 19 B8R0.8 CSCC[C@H](N)C(=O)O M19651 [0,0,1,0,0,0|2,0,0]=3 20 B8R0.8 C[Se]CCC(N)C(=O)O M11993 [0,0,1,0,0,0|2,0,0]=3 21 B8R0.8 C[Se]CC[C@H](N)C(=O)O M20121 [0,0,1,0,0,0|2,0,0]=3 22 B8R0.8 NCCCC(N)C(=O)O M18420 [0,0,1,0,0,0|1,0,1]=3 23 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [0,0,1,0,0,0|1,0,1]=3 24 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [0,0,1,0,0,0|1,0,1]=3 25 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [0,0,1,0,0,0|1,0,1]=3 26 B8R0.9 COC(=O)\C=C\C(=O)O M26304 [0,0,1,0,0,0|2,0,1]=4 27 B8R0.9 NCC(=O)CCC(=O)O M14958 [0,0,1,0,0,0|2,0,0]=3 28 B8R0.9 NCC(=O)NCC(=O)O M20028 [0,0,1,0,0,0|1,0,0]=2 29 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M19677 [0,0,1,0,0,0|0,0,0]=1 30 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [0,0,1,0,0,0|2,0,0]=3 31 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [0,0,1,0,0,0|3,0,0]=4 32 B8R0.23 C\C(=C/C(=O)O)C(=O)O M22873 [0,0,1,0,0,0|2,0,1]=4 33 B8R0.23 C\C(=C\C(=O)O)C(=O)O M18656 [0,0,1,0,0,0|2,0,1]=4 34 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [0,0,1,0,0,0|3,0,0]=4 35 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [0,0,1,0,0,0|3,0,0]=4 36 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [0,0,1,0,0,0|3,0,0]=4 37 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [0,0,1,0,0,0|3,0,0]=4 38 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [0,0,1,0,0,0|3,0,0]=4 39 B8R0.23 O=C(O)CC(O)C(=O)O M19003 [0,0,1,0,0,0|3,0,0]=4 40 B8R0.23 O=C(O)CC(O)C(=O)O M27231 [0,0,1,0,0,0|3,0,0]=4 41 B8R0.23 O=C(O)CC(S)C(=O)O M23393 [0,0,1,0,0,0|3,0,0]=4 42 B8R0.23 O=C(O)C[C@H](O)C(=O)O M19676 [0,0,1,0,0,0|3,0,0]=4 43 B8R0.28 CC(=O)NCCC(=O)O M13947 [0,0,1,0,0,0|2,0,0]=3 44 B8R0.28 N=C(N)NCCC(=O)O M20869 [0,0,1,0,0,0|2,0,0]=3 45 B8R0.28 NC(=O)NCCC(=O)O M19721 [0,0,1,0,0,0|1,0,0]=2 46 B8R0.28 O=C(O)CCCC(=O)O M19551 [0,0,1,0,0,0|1,0,0]=2 47 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 M21370 [0,0,0,0,0,1|1,0,2]=4 48 B10R1.113 CC1=N[C@H](C(=O)O)CCN1 M17696 [0,0,0,0,0,1|1,0,1]=3 49 B7R0.4 CCCCCC(=O)O M19562 [1,0,1,0,0,0|1,0,1]=4 50 B7R0.4 NCCCCC(=O)O M19658 [1,0,1,0,0,0|0,0,1]=3 51 B7R0.5 C#CCC(N)C(=O)O M22868 [1,0,1,0,0,0|0,0,2]=4 52 B7R0.5 C=CCC(C)C(=O)O M21378 [1,0,1,0,0,0|1,0,1]=4 53 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [1,0,1,0,0,0|0,0,1]=3 54 B7R0.5 CCCC(C)C(=O)O M20371 [1,0,1,0,0,0|1,0,1]=4 55 B7R0.5 CCCC(N)C(=O)O M26165 [1,0,1,0,0,0|0,0,1]=3 56 B7R0.5 CCC[C@H](N)C(=O)O M19655 [1,0,1,0,0,0|0,0,1]=3 57 B7R0.5 CNC[C@H](N)C(=O)O M23698 [1,0,1,0,0,0|1,0,1]=4 58 B7R0.5 CSC[C@H](N)C(=O)O M21402 [1,0,1,0,0,0|1,0,1]=4 59 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [1,0,1,0,0,0|1,0,1]=4 60 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [1,0,1,0,0,0|1,0,1]=4 61 B7R0.5 NC(CCS)C(=O)O M19720 [1,0,1,0,0,0|0,1,0]=3 62 B7R0.5 NCC[C@H](N)C(=O)O M20932 [1,0,1,0,0,0|1,0,0]=3 63 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [1,0,1,0,0,0|0,0,1]=3 64 B7R0.6 CC(=O)CCC(=O)O M20243 [1,0,1,0,0,0|1,0,0]=3 65 B7R0.6 CC(=O)NCC(=O)O M19625 [1,0,1,0,0,0|0,0,0]=2 66 B7R0.6 N=C(N)NCC(=O)O M18468 [1,0,1,0,0,0|2,0,0]=4 67 B7R0.6 O=C(O)CCC(=O)O M10390 [1,0,1,0,0,0|2,0,0]=4 68 B7R0.15 CCC(CC)C(=O)O M21368 [1,0,1,0,0,0|1,0,1]=4 69 B7R1.2 O=C1CCC(=O)O1 M27015 [2,0,0,0,0,0|1,0,1]=4 70 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [0,1,1,0,0,0|1,0,0]=3 71 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [0,1,1,0,0,0|1,0,0]=3 72 B9R0.7 CC(CCC(=O)O)C(=O)O M19852 [0,1,1,0,0,0|1,0,0]=3 73 B9R0.7 CC(CCC(=O)O)C(=O)O M19999 [0,1,1,0,0,0|1,0,0]=3 74 B9R0.7 CS(=O)CCC(N)C(=O)O M22467 [0,1,1,0,0,0|1,0,0]=3 75 B9R0.7 CS(=O)CC[C@H](N)C(=O)O M27086 [0,1,1,0,0,0|1,0,0]=3 76 B9R0.7 C[S+](C)CCC(N)C(=O)O M21253 [0,1,1,0,0,0|2,0,0]=4 77 B9R0.7 NC(=O)CCC(N)C(=O)O M15638 [0,1,1,0,0,0|0,0,0]=2 78 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O M18869 [0,1,1,0,0,0|0,0,0]=2 79 B9R0.7 NC(=O)CC[C@H](N)C(=O)O M15070 [0,1,1,0,0,0|0,0,0]=2 80 B9R0.7 NC(=O)NC[C@H](N)C(=O)O M22722 [0,1,1,0,0,0|1,0,0]=3 81 B9R0.7 NC(CCC(=O)O)C(=O)O M18825 [0,1,1,0,0,0|0,0,0]=2 82 B9R0.7 NC(CCC(=O)O)C(=O)[O-] M27259 [0,1,1,0,0,0|0,0,1]=3 83 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] M18010 [0,1,1,0,0,0|0,0,1]=3 84 B9R0.7 N[C@H](CCC(=O)O)C(=O)O M24704 [0,1,1,0,0,0|0,0,0]=2 85 B9R0.7 O=C(O)CCC(=O)C(=O)O M20576 [0,1,1,0,0,0|1,0,1]=4 86 B9R0.7 O=C(O)CCC(=O)C(=O)O M27361 [0,1,1,0,0,0|1,0,1]=4 87 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] M15402 [0,1,1,0,0,0|1,0,1]=4 88 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] M27446 [0,1,1,0,0,0|1,0,1]=4 89 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] M10168 [0,1,1,0,0,0|1,0,1]=4 90 B9R0.47 C=CCSC[C@H](N)C(=O)O M18241 [0,1,1,0,0,0|1,0,0]=3 91 B9R0.47 CCSCC[C@H](N)C(=O)O M23462 [0,1,1,0,0,0|1,0,1]=4 92 B9R0.47 NCCCCC(N)C(=O)O M18826 [0,1,1,0,0,0|1,0,1]=4 93 B9R0.47 NCCCC[C@H](N)C(=O)O M21400 [0,1,1,0,0,0|1,0,1]=4 94 B9R0.23 CN(CC(=O)O)C(=O)CN M24219 [0,1,1,0,0,0|1,0,0]=3 95 B9R0.24 CNC(=O)CNC(=O)CN M24924 [0,1,1,0,0,0|2,0,0]=4 96 B9R0.24 COC(=O)CCC(=O)CN M19892 [0,1,1,0,0,0|2,0,0]=4 97 B9R0.24 COC(=O)CCC(=O)OC M20376 [0,1,1,0,0,0|2,0,0]=4 98 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O M15331 [0,1,1,0,0,0|1,0,0]=3 99 B9R0.39 CC(=O)N[C@@H](CS)C(N)=O M20157 [0,1,1,0,0,0|2,0,0]=4 100 B9R0.39 CC(=O)N[C@H](CS)C(=O)O M28158 [0,1,1,0,0,0|1,0,0]=3 101 B9R0.39 CN[C@H](CC(=O)O)C(=O)O M18940 [0,1,1,0,0,0|2,0,0]=4 102 B9R0.1 COC(=O)CCCC(=O)O M19568 [0,1,1,0,0,0|1,0,0]=3 103 B9R0.53 CC(CC(=O)O)CC(=O)O M19647 [0,1,1,0,0,0|1,0,0]=3 104 B9R0.53 O=C(O)CC(=O)CC(=O)O M20272 [0,1,1,0,0,0|1,0,1]=4 105 B9R0.53 O=C(O)CC(O)CC(=O)O M24650 [0,1,1,0,0,0|1,0,0]=3 106 B9R1.41 CN1CCC[C@H]1C(=O)O M28313 [1,1,0,0,0,0|0,0,1]=3 107 B9R1.163 NC1(C(=O)O)CCCC1 M28811 [1,1,0,0,0,0|1,0,1]=4 108 B11R1.74 O=C1C[C@@H](C(=O)O)NC(=O)N1 M19640 [0,1,0,0,0,1|0,0,1]=3 109 B9R1.6 O=C(O)C1CCCCN1 M19618 [0,0,1,1,0,0|1,0,1]=4 110 B9R1.6 O=C(O)[C@@H]1CCCCN1 M19590 [0,0,1,1,0,0|1,0,1]=4 111 B7R0.16 CC(C(=O)O)C(=O)O M19615 [0,0,1,0,1,0|1,0,0]=3 112 B7R0.16 NC(C(=O)O)C(=O)O M20025 [0,0,1,0,1,0|2,0,0]=4 113 B7R1.18 O=C(O)C1CCN1 M21404 [1,0,0,0,1,0|0,0,0]=2 114 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [1,0,0,0,1,0|0,0,0]=2 115 B9R0.55 CC(=O)NCCCC(=O)O M19755 [0,0,1,0,0,1|1,0,0]=3 116 B9R0.55 N=C(N)NCCCC(=O)O M19717 [0,0,1,0,0,1|1,0,0]=3 117 B9R0.55 O=C(O)CCCCC(=O)O M10971 [0,0,1,0,0,1|1,0,0]=3 118 B9R0.55 O=C(O)CCCCC(=O)O M20645 [0,0,1,0,0,1|1,0,0]=3 119 B9R0.55 O=C(O)C\C=C\CC(=O)O M20035 [0,0,1,0,0,1|1,0,1]=4