0 B6R0.4 C#CCCC(=O)O M15288 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.4 C=CCCC(=O)O M21389 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.4 CCCCC(=O)O M19748 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.4 CCCCC(C)=O M20883 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.4 CCOCC(=O)O M28131 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.4 CSCCC(=O)O M20021 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.4 N=C(N)SCCN M20857 [0,0,0,0,0,0|3,1,0]=4 7 B6R0.4 NCCCC(=O)O M15043 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.1 CC(C)=CCO M19629 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.1 CCCC(=O)O M19749 [1,0,0,0,0,0|1,0,0]=2 10 B5R0.1 CCCC(=O)[O-] M12232 [1,0,0,0,0,0|1,0,0]=2 11 B5R0.1 CCOC(N)=O M14805 [1,0,0,0,0,0|1,0,0]=2 12 B5R0.1 CCSC(=N)N M27627 [1,0,0,0,0,0|2,1,0]=4 13 B5R0.1 CNCC(=O)O M17800 [1,0,0,0,0,0|2,0,0]=3 14 B5R0.1 CONC(C)=S M11551 [1,0,0,0,0,0|2,1,0]=4 15 B5R0.1 C[C@H](O)CCO M23286 [1,0,0,0,0,0|1,0,2]=4 16 B5R0.1 C\C=C\C(=O)O M19987 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.1 NCCC(=O)O M10320 [1,0,0,0,0,0|2,0,0]=3 18 B5R0.1 NCCS(=O)O M20061 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.1 NOCC(=O)O M20571 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.2 CCCSSC M28231 [1,0,0,0,0,0|1,1,0]=3 21 B7R0.2 COC(=O)CC(C)=O M19541 [0,1,0,0,0,0|2,0,1]=4 22 B7R0.2 NCC(O)CC(=O)O M16625 [0,1,0,0,0,0|3,0,0]=4 23 B7R0.3 COC(=O)CCCN M27562 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.4 CCCCCC(=O)O M19562 [0,1,0,0,0,0|2,0,0]=3 25 B7R0.4 CCCCCC(C)N M10956 [0,1,0,0,0,0|2,0,1]=4 26 B7R0.4 CCCCCC(C)O M28052 [0,1,0,0,0,0|1,0,2]=4 27 B7R0.4 NCCCCC(=O)O M19658 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.5 CCCC(C)C(=O)O M20371 [0,1,0,0,0,0|2,0,0]=3 29 B7R0.5 CCCC(N)C(=O)O M26165 [0,1,0,0,0,0|2,0,0]=3 30 B7R0.5 CCC[C@H](N)C(=O)O M19655 [0,1,0,0,0,0|2,0,0]=3 31 B7R0.5 CCOC(=O)C(C)=O M21386 [0,1,0,0,0,0|2,0,0]=3 32 B7R0.5 CC\C=C(/C)C(=O)O M21395 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.5 CNC[C@H](N)C(=O)O M23698 [0,1,0,0,0,0|3,0,0]=4 34 B7R0.5 CSC[C@H](N)C(=O)O M21402 [0,1,0,0,0,0|3,0,0]=4 35 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [0,1,0,0,0,0|3,0,0]=4 36 B7R0.5 NC(CCS)C(=O)O M19720 [0,1,0,0,0,0|3,0,0]=4 37 B7R0.5 NCC[C@H](N)C(=O)O M20932 [0,1,0,0,0,0|3,0,0]=4 38 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [0,1,0,0,0,0|3,0,0]=4 39 B7R0.6 CC(=O)CCC(=O)O M20243 [0,1,0,0,0,0|2,0,1]=4 40 B7R0.6 CC(=O)NCC(=O)O M19625 [0,1,0,0,0,0|2,0,1]=4 41 B7R0.6 CC(C)CCC(=O)O M27056 [0,1,0,0,0,0|2,0,0]=3 42 B7R0.8 NCCOP(=O)(O)O M19543 [0,1,0,0,0,0|3,0,0]=4 43 B7R1.3 NN1CCCCC1 M15389 [0,0,0,1,0,0|3,0,0]=4 44 B7R1.3 O=C1CCCCO1 M19622 [0,0,0,1,0,0|0,0,0]=1 45 B7R1.14 O=S1(=O)CCCN1 M22208 [0,0,0,1,0,0|3,0,0]=4 46 B7R1.18 O=C(O)C1CCN1 M21404 [0,0,0,1,0,0|3,0,0]=4 47 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [0,0,0,1,0,0|3,0,0]=4 48 B4R0.1 CC(=O)NO M14966 [2,0,0,0,0,0|2,0,0]=4 49 B4R0.1 CCC(=O)O M19664 [2,0,0,0,0,0|1,0,0]=3 50 B4R0.1 COC(N)=O M15223 [2,0,0,0,0,0|1,0,0]=3 51 B4R0.1 NC(=O)CI M23607 [2,0,0,0,0,0|2,0,0]=4 52 B4R0.1 NCC(=O)O M18816 [2,0,0,0,0,0|2,0,0]=4 53 B4R0.1 NCC(=O)[O-] M18043 [2,0,0,0,0,0|2,0,0]=4 54 B4R0.1 NCC(=O)[O-] M18204 [2,0,0,0,0,0|2,0,0]=4 55 B4R0.1 NCC(N)=O M12544 [2,0,0,0,0,0|2,0,0]=4 56 B4R0.1 O=C(O)CO M20606 [2,0,0,0,0,0|2,0,0]=4 57 B4R0.1 O=C([O-])CO M16838 [2,0,0,0,0,0|2,0,0]=4 58 B4R0.1 O=C([O-])CS M22100 [2,0,0,0,0,0|2,0,0]=4 59 B4R0.2 C=CCSC M28472 [2,0,0,0,0,0|1,0,1]=4 60 B4R0.2 CCCCO M19029 [2,0,0,0,0,0|0,0,2]=4 61 B4R0.2 CCNCC M24671 [2,0,0,0,0,0|1,0,1]=4 62 B4R0.2 COCCO M19726 [2,0,0,0,0,0|1,0,0]=3 63 B6R0.1 COC(=O)CCN M21383 [1,1,0,0,0,0|1,0,0]=3 64 B6R0.2 CC(=O)CC(=O)[O-] M19764 [1,1,0,0,0,0|1,0,1]=4 65 B6R0.2 CC(=O)CC(=O)[O-] M24625 [1,1,0,0,0,0|1,0,1]=4 66 B6R0.2 CC(=O)CC(C)C M20232 [1,1,0,0,0,0|0,0,0]=2 67 B6R0.2 CC(C)CC(=O)O M20269 [1,1,0,0,0,0|1,0,0]=3 68 B6R0.2 CC(C)CC(N)=O M14938 [1,1,0,0,0,0|1,0,0]=3 69 B6R0.2 CC(N)CC(=O)O M24529 [1,1,0,0,0,0|1,0,0]=3 70 B6R0.2 CC(O)CC(=O)O M19752 [1,1,0,0,0,0|1,0,0]=3 71 B6R0.2 CN(C)CC(=O)O M17822 [1,1,0,0,0,0|2,0,0]=4 72 B6R0.2 C[C@@H](O)CC(=O)O M20064 [1,1,0,0,0,0|1,0,0]=3 73 B6R0.2 C[C@H](O)CC(=O)O M26587 [1,1,0,0,0,0|1,0,0]=3 74 B6R0.3 CC(CN)C(=O)O M19753 [1,1,0,0,0,0|2,0,0]=4 75 B6R0.3 CCC(=O)C(=O)O M19854 [1,1,0,0,0,0|1,0,1]=4 76 B6R0.3 CCC(O)C(=O)[O-] M19761 [1,1,0,0,0,0|1,0,0]=3 77 B6R0.3 CC[C@@H](N)C(=O)O M27073 [1,1,0,0,0,0|1,0,0]=3 78 B6R0.3 CC[C@H](N)C(=O)O M20001 [1,1,0,0,0,0|1,0,0]=3 79 B6R0.3 C[C@@H](CN)C(=O)O M20747 [1,1,0,0,0,0|2,0,0]=4 80 B6R0.3 C[C@@H](CN)C(=O)O M20765 [1,1,0,0,0,0|2,0,0]=4 81 B6R0.3 NC(CO)C(=O)O M18819 [1,1,0,0,0,0|2,0,0]=4 82 B6R0.3 NC(CO)C(=O)O M21581 [1,1,0,0,0,0|2,0,0]=4 83 B6R0.3 NC(CS)C(=O)O M18739 [1,1,0,0,0,0|2,0,0]=4 84 B6R0.3 NC(CS)C(=O)O M21191 [1,1,0,0,0,0|2,0,0]=4 85 B6R0.3 NCC(N)C(=O)O M19732 [1,1,0,0,0,0|2,0,0]=4 86 B6R0.3 NC[C@H](N)C(=O)O M20543 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.3 NC[C@H](N)C(=O)O M20745 [1,1,0,0,0,0|2,0,0]=4 88 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [1,1,0,0,0,0|2,0,0]=4 89 B6R0.3 N[C@@H](CS)C(=O)O M24719 [1,1,0,0,0,0|2,0,0]=4 90 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.3 N[C@H](CO)C(=O)O M21605 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.3 N[C@H](CS)C(=O)O M26137 [1,1,0,0,0,0|2,0,0]=4 93 B6R0.6 CCCCCCO M29392 [1,1,0,0,0,0|1,0,1]=4 94 B6R0.6 CCC\C=C\C=O M21392 [1,1,0,0,0,0|1,0,0]=3 95 B6R0.6 CC\C=C/CCO M27539 [1,1,0,0,0,0|2,0,0]=4 96 B6R0.6 COCCCCO M22101 [1,1,0,0,0,0|2,0,0]=4 97 B8R0.2 CCC(C)C(=O)C(=O)O M21412 [0,2,0,0,0,0|2,0,0]=4 98 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O M24252 [0,2,0,0,0,0|2,0,0]=4 99 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O M20000 [0,2,0,0,0,0|2,0,0]=4 100 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O M15808 [0,2,0,0,0,0|2,0,0]=4 101 B8R0.23 CC(C)C(N)CC(=O)O M20275 [0,2,0,0,0,0|2,0,0]=4 102 B8R0.23 CC(C)CC(=O)C(=O)O M19851 [0,2,0,0,0,0|2,0,0]=4 103 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,2,0,0,0,0|2,0,0]=4 104 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,2,0,0,0,0|2,0,0]=4 105 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,2,0,0,0,0|2,0,0]=4 106 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,2,0,0,0,0|2,0,0]=4 107 B8R0.8 CCCCC(C)C(=O)O M21371 [0,2,0,0,0,0|1,0,1]=4 108 B8R0.8 CCCCC(O)C(=O)O M20063 [0,2,0,0,0,0|2,0,0]=4 109 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [0,2,0,0,0,0|2,0,0]=4 110 B8R0.8 CSCCC(=O)C(=O)[O-] M28000 [0,2,0,0,0,0|2,0,0]=4 111 B8R0.8 CSCCC(N)C(=O)O M18867 [0,2,0,0,0,0|2,0,0]=4 112 B8R0.8 CSCCC(O)C(=O)[O-] M19845 [0,2,0,0,0,0|2,0,0]=4 113 B8R0.8 CSCC[C@H](N)C(=O)O M19651 [0,2,0,0,0,0|2,0,0]=4 114 B8R0.8 C[Se]CCC(N)C(=O)O M11993 [0,2,0,0,0,0|2,0,0]=4 115 B8R0.8 C[Se]CC[C@H](N)C(=O)O M20121 [0,2,0,0,0,0|2,0,0]=4 116 B8R0.8 NCCCC(N)C(=O)O M18420 [0,2,0,0,0,0|2,0,0]=4 117 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [0,2,0,0,0,0|2,0,0]=4 118 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [0,2,0,0,0,0|2,0,0]=4 119 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [0,2,0,0,0,0|2,0,0]=4 120 B8R0.7 CC(=O)NCCCCN M20805 [0,2,0,0,0,0|1,0,0]=3 121 B8R0.7 CCCCCCC(=O)O M19552 [0,2,0,0,0,0|2,0,0]=4 122 B8R0.7 NCCCCCC(=O)O M15254 [0,2,0,0,0,0|2,0,0]=4 123 B8R0.28 CC(=O)CCC=C(C)C M29386 [0,2,0,0,0,0|1,0,1]=4 124 B8R0.28 CC(=O)NCCC(=O)O M13947 [0,2,0,0,0,0|1,0,1]=4 125 B6R1.2 CC1=NCCN1 M27364 [1,0,0,1,0,0|2,0,0]=4 126 B6R1.2 CN1CCCC1 M21557 [1,0,0,1,0,0|2,0,0]=4 127 B6R1.2 N=C1CCCS1 M27200 [1,0,0,1,0,0|1,1,0]=4 128 B6R1.2 O=C1CCCC1 M19695 [1,0,0,1,0,0|0,0,0]=2 129 B6R1.2 O=C1CCCN1 M20031 [1,0,0,1,0,0|1,0,0]=3 130 B6R1.2 O=C1CCSC1 M28139 [1,0,0,1,0,0|1,0,0]=3 131 B6R1.2 O=C1NCCN1 M10780 [1,0,0,1,0,0|2,0,0]=4 132 B8R1.1 CCC1CCC(=O)O1 M21388 [0,1,0,1,0,0|0,0,0]=2 133 B8R1.4 CC1CCNC(=N)C1 M27452 [0,1,0,1,0,0|2,0,0]=4 134 B8R1.5 CC1CCCCC1=O M28092 [0,1,0,1,0,0|1,0,0]=3 135 B8R1.5 NC1CCCNC1=O M26537 [0,1,0,1,0,0|1,0,0]=3 136 B8R1.22 O=C1CCCCCN1 M27265 [0,1,0,1,0,0|1,0,0]=3 137 B8R1.7 O=C(O)C1CCCN1 M18044 [0,1,0,1,0,0|2,0,0]=4 138 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [0,1,0,1,0,0|2,0,0]=4 139 B8R1.78 NC1(C(=O)O)CCC1 M27600 [0,1,0,1,0,0|2,0,0]=4