0 B5R0.3 O=C(O[Na])O[Na] M27578 [0,0,0,0,0,0|4,0,0]=4 1 B5R0.3 O=CC(O)CO M19681 [0,0,0,0,0,0|0,0,4]=4 2 B5R0.3 OCC(O)CO M19631 [0,0,0,0,0,0|0,0,2]=2 3 B5R0.3 OCC(S)CS M15209 [0,0,0,0,0,0|0,2,1]=3 4 B4R0.1 C=CC(=O)O M19691 [1,0,0,0,0,0|1,0,1]=3 5 B4R0.1 C=CC(N)=O M20290 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 CC(=O)NO M14966 [1,0,0,0,0,0|1,0,0]=2 7 B4R0.1 CC(C)CO M20289 [1,0,0,0,0,0|1,0,1]=3 8 B4R0.1 CC(O)CO M20276 [1,0,0,0,0,0|0,0,2]=3 9 B4R0.1 CCC(=O)O M19664 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 COC(N)=O M15223 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.1 NC(=O)CI M23607 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 NC(=O)NO M11135 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 NCC(=O)O M18816 [1,0,0,0,0,0|1,0,0]=2 14 B4R0.1 NCC(=O)[O-] M18043 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.1 NCC(=O)[O-] M18204 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 NCC(N)=O M12544 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 NNC(N)=O M15050 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 O=C(O)CO M20606 [1,0,0,0,0,0|0,0,0]=1 19 B4R0.1 O=C([O-])CO M16838 [1,0,0,0,0,0|0,0,1]=2 20 B4R0.1 O=C([O-])CS M22100 [1,0,0,0,0,0|0,1,1]=3 21 B4R0.1 O=CC(=O)O M19632 [1,0,0,0,0,0|0,0,2]=3 22 B4R0.2 CCCCO M19029 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.2 CCNCC M24671 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.2 COCCO M19726 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.2 NCCCN M19709 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 OCCCO M28314 [1,0,0,0,0,0|0,0,1]=2 27 B6R0.1 COC(=O)CCN M21383 [0,1,0,0,0,0|3,0,0]=4 28 B6R0.1 N#CCC(=O)NN M11709 [0,1,0,0,0,0|3,0,0]=4 29 B6R0.3 CCC(=O)C(=O)O M19854 [0,1,0,0,0,0|1,0,1]=3 30 B6R0.3 NC(CO)C(=O)O M18819 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.3 NC(CO)C(=O)O M21581 [0,1,0,0,0,0|1,0,2]=4 32 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.3 O=C(O)C(=O)CBr M20515 [0,1,0,0,0,0|1,0,1]=3 34 B6R0.9 CCN(CC)N=O M28040 [0,1,0,0,0,0|3,0,0]=4 35 B6R1.2 O=C1CCCC1 M19695 [0,0,0,1,0,0|2,0,0]=3 36 B6R1.2 O=C1CCCN1 M20031 [0,0,0,1,0,0|3,0,0]=4 37 B6R1.2 O=C1CCSC1 M28139 [0,0,0,1,0,0|1,1,0]=3 38 B3R0.1 NCCO M19560 [2,0,0,0,0,0|1,0,0]=3 39 B3R0.1 NCCO M27552 [2,0,0,0,0,0|1,0,0]=3 40 B3R0.1 NCCS M12233 [2,0,0,0,0,0|1,1,0]=4 41 B3R0.1 NCCS M15246 [2,0,0,0,0,0|1,1,0]=4 42 B3R0.2 CC(=O)[O-] M21175 [2,0,0,0,0,0|0,0,1]=3 43 B3R0.2 CC(=O)[O-] M23441 [2,0,0,0,0,0|0,0,1]=3 44 B3R0.2 CC(=O)[S-] M27572 [2,0,0,0,0,0|0,1,0]=3 45 B3R0.2 CC(N)=O M20887 [2,0,0,0,0,0|1,0,0]=3 46 B3R0.2 CC(N)=S M28034 [2,0,0,0,0,0|1,1,0]=4 47 B3R0.2 CN(C)C M19642 [2,0,0,0,0,0|2,0,0]=4 48 B3R0.2 CS(C)=O M15586 [2,0,0,0,0,0|1,0,0]=3 49 B3R0.2 NC(N)=O M15084 [2,0,0,0,0,0|2,0,0]=4 50 B3R0.2 O=C([O-])[O-] M18580 [2,0,0,0,0,0|0,0,2]=4 51 B3R0.2 O=C([O-])[O-] M21193 [2,0,0,0,0,0|0,0,2]=4 52 B3R0.2 O[AlH3](O)O M23979 [2,0,0,0,0,0|1,0,1]=4 53 B5R0.1 CC(C)=CCO M19629 [1,1,0,0,0,0|1,0,0]=3 54 B5R0.1 CCCC(=O)O M19749 [1,1,0,0,0,0|1,0,0]=3 55 B5R0.1 CCCC(=O)[O-] M12232 [1,1,0,0,0,0|1,0,1]=4 56 B5R0.1 CCOC(N)=O M14805 [1,1,0,0,0,0|2,0,0]=4 57 B5R0.1 CNCC(=O)O M17800 [1,1,0,0,0,0|1,0,0]=3 58 B5R0.1 CONC(C)=S M11551 [1,1,0,0,0,0|1,1,0]=4 59 B5R0.1 C[C@H](O)CCO M23286 [1,1,0,0,0,0|0,0,2]=4 60 B5R0.1 C\C=C\C(=O)O M19987 [1,1,0,0,0,0|1,0,1]=4 61 B5R0.1 NCCC(=O)O M10320 [1,1,0,0,0,0|1,0,0]=3 62 B5R0.1 NCCS(=O)O M20061 [1,1,0,0,0,0|2,0,0]=4 63 B5R0.1 NOCC(=O)O M20571 [1,1,0,0,0,0|0,0,0]=2 64 B5R0.5 CC(=O)C(=O)O M19559 [1,1,0,0,0,0|0,0,1]=3 65 B5R0.5 CC(=O)C(=O)[O-] M14821 [1,1,0,0,0,0|0,0,2]=4 66 B5R0.5 CC(=O)C(=O)[O-] M20910 [1,1,0,0,0,0|0,0,2]=4 67 B5R0.5 CC(=O)C(C)=O M19605 [1,1,0,0,0,0|0,0,2]=4 68 B5R0.5 CC(C)C(=O)O M19754 [1,1,0,0,0,0|1,0,0]=3 69 B5R0.5 CC(N)C(=O)O M18817 [1,1,0,0,0,0|1,0,0]=3 70 B5R0.5 CC(O)C(=O)[O-] M28339 [1,1,0,0,0,0|0,0,1]=3 71 B5R0.5 CC(O)C(C)O M27050 [1,1,0,0,0,0|0,0,2]=4 72 B5R0.5 C[C@@H](N)C(=O)O M19597 [1,1,0,0,0,0|1,0,0]=3 73 B5R0.5 C[C@@H](O)C(=O)O M23238 [1,1,0,0,0,0|0,0,0]=2 74 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [1,1,0,0,0,0|0,0,1]=3 75 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [1,1,0,0,0,0|0,0,2]=4 76 B5R0.5 C[C@H](O)C(=O)O M19665 [1,1,0,0,0,0|0,0,0]=2 77 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [1,1,0,0,0,0|0,0,1]=3 78 B5R0.5 O=C(O)C(=O)O M18023 [1,1,0,0,0,0|0,0,1]=3 79 B5R0.5 O=C(O)C(=O)O M19862 [1,1,0,0,0,0|0,0,1]=3 80 B5R0.5 O=C([O-])C(Cl)Cl M18240 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.7 O=C(NCO)NCO M27238 [0,2,0,0,0,0|0,0,0]=2 82 B7R0.10 OC[C@@H](O)[C@H](O)CO M20188 [0,2,0,0,0,0|0,0,2]=4 83 B7R0.10 OC[C@@H](O)[C@H](O)CO M26141 [0,2,0,0,0,0|0,0,2]=4 84 B7R0.10 OC[C@H](O)[C@H](O)CO M12067 [0,2,0,0,0,0|0,0,2]=4 85 B7R0.16 CC(C)C(=O)C(=O)O M19994 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.18 NC(CO)(CO)CO M15939 [0,2,0,0,0,0|0,0,2]=4 87 B7R0.18 NC(CO)(CO)CO M27730 [0,2,0,0,0,0|0,0,2]=4 88 B5R1.1 C1=COCC1 M10663 [1,0,0,1,0,0|1,0,1]=4 89 B7R1.3 O=C1CCCCO1 M19622 [0,1,0,1,0,0|2,0,0]=4 90 B7R1.4 CC1OCCC1=O M21390 [0,1,0,1,0,0|1,0,0]=3 91 B7R1.4 NC1CCSC1=O M20597 [0,1,0,1,0,0|2,0,0]=4 92 B7R1.4 NC1CONC1=O M14151 [0,1,0,1,0,0|2,0,0]=4 93 B7R1.4 N[C@@H]1CONC1=O M15615 [0,1,0,1,0,0|2,0,0]=4