0 B6R0.1 COC(=O)CCN M21383 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.1 N#CCC(=O)NN M11709 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.1 CCCC(=O)O M19749 [1,0,0,0,0,0|1,0,0]=2 3 B5R0.1 CCCC(=O)[O-] M12232 [1,0,0,0,0,0|1,0,1]=3 4 B5R0.1 CCOC(N)=O M14805 [1,0,0,0,0,0|3,0,0]=4 5 B5R0.1 CNCC(=O)O M17800 [1,0,0,0,0,0|1,0,0]=2 6 B5R0.1 CONC(C)=S M11551 [1,0,0,0,0,0|1,2,0]=4 7 B5R0.1 C\C=C\C(=O)O M19987 [1,0,0,0,0,0|1,0,1]=3 8 B5R0.1 NCCC(=O)O M10320 [1,0,0,0,0,0|2,0,0]=3 9 B5R0.1 NCCS(=O)O M20061 [1,0,0,0,0,0|3,0,0]=4 10 B5R0.1 NOCC(=O)O M20571 [1,0,0,0,0,0|1,1,0]=3 11 B5R0.2 CCCSSC M28231 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.3 CNC(=S)NC M28317 [1,0,0,0,0,0|2,1,0]=4 13 B5R0.3 O=C(O[Na])O[Na] M27578 [1,0,0,0,0,0|2,1,0]=4 14 B7R0.2 COC(=O)CC(C)=O M19541 [0,1,0,0,0,0|1,0,0]=2 15 B7R0.3 COC(=O)CCCN M27562 [0,1,0,0,0,0|1,0,0]=2 16 B7R0.5 CCOC(=O)C(C)=O M21386 [0,1,0,0,0,0|3,0,0]=4 17 B7R0.10 COC(=O)[C@@H](N)CS M12873 [0,1,0,0,0,0|2,0,0]=3 18 B7R1.3 O=C1CCCCO1 M19622 [0,0,0,1,0,0|1,0,0]=2 19 B7R1.4 CC1OCCC1=O M21390 [0,0,0,1,0,0|3,0,0]=4 20 B7R1.4 CN1CCCC1=O M28477 [0,0,0,1,0,0|2,0,0]=3 21 B4R0.1 C=CC(=O)O M19691 [2,0,0,0,0,0|0,0,2]=4 22 B4R0.1 CC(=O)NO M14966 [2,0,0,0,0,0|1,1,0]=4 23 B4R0.1 CCC(=O)O M19664 [2,0,0,0,0,0|0,0,0]=2 24 B4R0.1 COC(N)=O M15223 [2,0,0,0,0,0|1,0,0]=3 25 B4R0.1 NC(=O)CI M23607 [2,0,0,0,0,0|2,0,0]=4 26 B4R0.1 NCC(=O)O M18816 [2,0,0,0,0,0|1,0,0]=3 27 B4R0.1 NCC(=O)[O-] M18043 [2,0,0,0,0,0|1,0,1]=4 28 B4R0.1 NCC(=O)[O-] M18204 [2,0,0,0,0,0|1,0,1]=4 29 B4R0.1 NCC(N)=O M12544 [2,0,0,0,0,0|2,0,0]=4 30 B4R0.1 O=C(O)CO M20606 [2,0,0,0,0,0|0,1,0]=3 31 B4R0.1 O=C([O-])CO M16838 [2,0,0,0,0,0|0,1,1]=4 32 B4R0.1 O=C([O-])CS M22100 [2,0,0,0,0,0|0,0,1]=3 33 B4R0.1 O=CC(=O)O M19632 [2,0,0,0,0,0|0,1,1]=4 34 B4R0.2 C=CCSC M28472 [2,0,0,0,0,0|0,0,1]=3 35 B4R0.2 CCCCO M19029 [2,0,0,0,0,0|1,0,1]=4 36 B4R0.2 CCNCC M24671 [2,0,0,0,0,0|2,0,0]=4 37 B4R0.2 COCCO M19726 [2,0,0,0,0,0|0,1,1]=4 38 B4R0.2 CSSSC M21393 [2,0,0,0,0,0|1,1,0]=4 39 B6R0.2 CC(=O)CC(=O)[O-] M19764 [1,1,0,0,0,0|1,0,1]=4 40 B6R0.2 CC(=O)CC(=O)[O-] M24625 [1,1,0,0,0,0|1,0,1]=4 41 B6R0.2 CC(=O)CC(C)C M20232 [1,1,0,0,0,0|1,0,0]=3 42 B6R0.2 CC(C)=CC(=O)O M19993 [1,1,0,0,0,0|1,0,1]=4 43 B6R0.2 CC(C)CC(=O)O M20269 [1,1,0,0,0,0|1,0,0]=3 44 B6R0.2 CC(C)CC(N)=O M14938 [1,1,0,0,0,0|2,0,0]=4 45 B6R0.2 CC(N)CC(=O)O M24529 [1,1,0,0,0,0|1,0,0]=3 46 B6R0.2 CC(O)CC(=O)O M19752 [1,1,0,0,0,0|1,0,0]=3 47 B6R0.2 CN(C)CC(=O)O M17822 [1,1,0,0,0,0|1,0,0]=3 48 B6R0.2 C[C@@H](O)CC(=O)O M20064 [1,1,0,0,0,0|1,0,0]=3 49 B6R0.2 C[C@H](O)CC(=O)O M26587 [1,1,0,0,0,0|1,0,0]=3 50 B6R0.2 O=C(O)CC(=O)O M20038 [1,1,0,0,0,0|2,0,0]=4 51 B6R0.3 CC(CN)C(=O)O M19753 [1,1,0,0,0,0|2,0,0]=4 52 B6R0.3 CCC(=O)C(=O)O M19854 [1,1,0,0,0,0|1,0,1]=4 53 B6R0.3 CCC(O)C(=O)[O-] M19761 [1,1,0,0,0,0|1,0,1]=4 54 B6R0.3 CC[C@@H](N)C(=O)O M27073 [1,1,0,0,0,0|1,0,0]=3 55 B6R0.3 CC[C@H](N)C(=O)O M20001 [1,1,0,0,0,0|1,0,0]=3 56 B6R0.3 C[C@@H](CN)C(=O)O M20747 [1,1,0,0,0,0|2,0,0]=4 57 B6R0.3 C[C@@H](CN)C(=O)O M20765 [1,1,0,0,0,0|2,0,0]=4 58 B6R0.3 C\C=C(/C)C(=O)O M20293 [1,1,0,0,0,0|1,0,1]=4 59 B6R0.3 C\C=C(\C)C(=O)O M18821 [1,1,0,0,0,0|1,0,1]=4 60 B6R0.3 NC(CO)C(=O)O M18819 [1,1,0,0,0,0|2,0,0]=4 61 B6R0.3 NC(CO)C(=O)O M21581 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.3 NC(CS)C(=O)O M18739 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.3 NC(CS)C(=O)O M21191 [1,1,0,0,0,0|2,0,0]=4 64 B6R0.3 NCC(N)C(=O)O M19732 [1,1,0,0,0,0|2,0,0]=4 65 B6R0.3 NC[C@H](N)C(=O)O M20543 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.3 NC[C@H](N)C(=O)O M20745 [1,1,0,0,0,0|2,0,0]=4 67 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [1,1,0,0,0,0|2,0,0]=4 68 B6R0.3 N[C@@H](CS)C(=O)O M24719 [1,1,0,0,0,0|2,0,0]=4 69 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [1,1,0,0,0,0|2,0,0]=4 70 B6R0.3 N[C@H](CO)C(=O)O M21605 [1,1,0,0,0,0|2,0,0]=4 71 B6R0.3 N[C@H](CS)C(=O)O M26137 [1,1,0,0,0,0|2,0,0]=4 72 B6R0.4 C#CCCC(=O)O M15288 [1,1,0,0,0,0|1,0,1]=4 73 B6R0.4 C=CCCC(=O)O M21389 [1,1,0,0,0,0|1,0,1]=4 74 B6R0.4 CCCCC(=O)O M19748 [1,1,0,0,0,0|1,0,0]=3 75 B6R0.4 CCCCC(C)=O M20883 [1,1,0,0,0,0|1,0,0]=3 76 B6R0.4 CCOCC(=O)O M28131 [1,1,0,0,0,0|0,1,0]=3 77 B6R0.4 CSCCC(=O)O M20021 [1,1,0,0,0,0|0,0,0]=2 78 B6R0.4 NCCCC(=O)O M15043 [1,1,0,0,0,0|1,0,0]=3 79 B6R0.4 O=CNCC(=O)O M19686 [1,1,0,0,0,0|1,0,1]=4 80 B6R0.6 COCCCCO M22101 [1,1,0,0,0,0|1,0,1]=4 81 B6R0.9 CCN(CC)N=O M28040 [1,1,0,0,0,0|2,0,0]=4 82 B8R0.5 CCOC(=O)CC(=O)O M19544 [0,2,0,0,0,0|2,0,0]=4 83 B8R0.5 CCOC(=O)CC(=O)[O-] M27553 [0,2,0,0,0,0|2,0,0]=4 84 B8R0.5 CCOC(=O)CC(C)O M27074 [0,2,0,0,0,0|1,0,0]=3 85 B8R0.19 COC(=O)CC(=O)OC M20375 [0,2,0,0,0,0|0,1,0]=3 86 B8R0.8 CSCCC(=O)C(=O)[O-] M28000 [0,2,0,0,0,0|2,0,0]=4 87 B6R1.2 O=C1CCCC1 M19695 [1,0,0,1,0,0|1,0,0]=3 88 B6R1.2 O=C1CCCN1 M20031 [1,0,0,1,0,0|2,0,0]=4 89 B6R1.2 O=C1CCSC1 M28139 [1,0,0,1,0,0|0,0,0]=2 90 B6R1.1 C1CSCSC1 M27046 [1,0,0,1,0,0|2,0,0]=4 91 B8R1.1 CCC1CCC(=O)O1 M21388 [0,1,0,1,0,0|2,0,0]=4 92 B8R1.5 CC1CCCCC1=O M28092 [0,1,0,1,0,0|2,0,0]=4 93 B8R1.5 NC1CCCNC1=O M26537 [0,1,0,1,0,0|2,0,0]=4 94 B8R1.22 O=C1CCCCCN1 M27265 [0,1,0,1,0,0|2,0,0]=4