0 B5R0.3 CCC(C)C=O M19674 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 CNC(=S)NC M28317 [0,0,0,0,0,0|2,1,1]=4 2 B5R0.3 O=C(O[Na])O[Na] M27578 [0,0,0,0,0,0|3,0,0]=3 3 B4R0.1 C=CC(=O)O M19691 [1,0,0,0,0,0|0,0,0]=1 4 B4R0.1 C=CC(N)=O M20290 [1,0,0,0,0,0|1,0,0]=2 5 B4R0.1 CC(=O)NO M14966 [1,0,0,0,0,0|2,0,0]=3 6 B4R0.1 CCC(=O)O M19664 [1,0,0,0,0,0|0,0,2]=3 7 B4R0.1 CNC(=N)N M19576 [1,0,0,0,0,0|3,0,0]=4 8 B4R0.1 COC(N)=O M15223 [1,0,0,0,0,0|1,0,0]=2 9 B4R0.1 NC(=O)CI M23607 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 NC(=O)NO M11135 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.1 NCC(=O)O M18816 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 NCC(=O)[O-] M18043 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 NCC(=O)[O-] M18204 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.1 NCC(N)=O M12544 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 NNC(N)=O M15050 [1,0,0,0,0,0|3,0,0]=4 16 B4R0.1 O=C(O)CO M20606 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 O=C([O-])CO M16838 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.1 O=C([O-])CS M22100 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.1 O=CC(=O)O M19632 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.2 C=CCSC M28472 [1,0,0,0,0,0|0,1,1]=3 21 B4R0.2 COCCO M19726 [1,0,0,0,0,0|1,0,2]=4 22 B6R0.1 COC(=O)CCN M21383 [0,1,0,0,0,0|0,0,2]=3 23 B6R0.3 CCC(=O)C(=O)O M19854 [0,1,0,0,0,0|2,0,0]=3 24 B6R0.3 C\C=C(/C)C(=O)O M20293 [0,1,0,0,0,0|3,0,0]=4 25 B6R0.3 C\C=C(\C)C(=O)O M18821 [0,1,0,0,0,0|3,0,0]=4 26 B6R0.3 O=C(O)C(=O)CBr M20515 [0,1,0,0,0,0|3,0,0]=4 27 B6R1.2 O=C1CCCC1 M19695 [0,0,0,1,0,0|1,0,2]=4 28 B6R1.2 O=C1CCCN1 M20031 [0,0,0,1,0,0|1,0,2]=4 29 B6R1.2 O=C1CCSC1 M28139 [0,0,0,1,0,0|2,0,1]=4 30 B6R1.2 O=C1NCCN1 M10780 [0,0,0,1,0,0|2,0,1]=4 31 B3R0.2 CC(=O)[O-] M21175 [2,0,0,0,0,0|1,0,0]=3 32 B3R0.2 CC(=O)[O-] M23441 [2,0,0,0,0,0|1,0,0]=3 33 B3R0.2 CC(=O)[S-] M27572 [2,0,0,0,0,0|1,0,0]=3 34 B3R0.2 CC(N)=O M20887 [2,0,0,0,0,0|1,0,0]=3 35 B3R0.2 CC(N)=S M28034 [2,0,0,0,0,0|1,1,0]=4 36 B3R0.2 CS(C)=O M15586 [2,0,0,0,0,0|1,0,1]=4 37 B3R0.2 NC(N)=O M15084 [2,0,0,0,0,0|2,0,0]=4 38 B3R0.2 O=C([O-])[O-] M18580 [2,0,0,0,0,0|1,0,1]=4 39 B3R0.2 O=C([O-])[O-] M21193 [2,0,0,0,0,0|1,0,1]=4 40 B5R0.1 CC(C)=CCO M19629 [1,1,0,0,0,0|1,0,1]=4 41 B5R0.1 CCCC(=O)O M19749 [1,1,0,0,0,0|0,0,2]=4 42 B5R0.1 CCCC(=O)[O-] M12232 [1,1,0,0,0,0|2,0,0]=4 43 B5R0.1 CCOC(N)=O M14805 [1,1,0,0,0,0|1,0,0]=3 44 B5R0.1 CNCC(=O)O M17800 [1,1,0,0,0,0|0,0,2]=4 45 B5R0.1 CONC(C)=S M11551 [1,1,0,0,0,0|0,1,1]=4 46 B5R0.1 C\C=C\C(=O)O M19987 [1,1,0,0,0,0|0,0,0]=2 47 B5R0.1 NCCC(=O)O M10320 [1,1,0,0,0,0|0,0,2]=4 48 B5R0.1 NOCC(=O)O M20571 [1,1,0,0,0,0|1,0,1]=4 49 B5R0.4 COS(=O)(=O)O M15380 [1,1,0,0,0,0|2,0,0]=4 50 B5R0.4 COS(C)(=O)=O M29006 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.5 C=C(C)C(N)=O M29491 [1,1,0,0,0,0|1,0,0]=3 52 B5R0.5 CC(=O)C(=O)O M19559 [1,1,0,0,0,0|0,0,1]=3 53 B5R0.5 CC(=O)C(=O)[O-] M14821 [1,1,0,0,0,0|1,0,0]=3 54 B5R0.5 CC(=O)C(=O)[O-] M20910 [1,1,0,0,0,0|1,0,0]=3 55 B5R0.5 CC(=O)C(C)=O M19605 [1,1,0,0,0,0|0,0,1]=3 56 B5R0.5 CC(C)C(=O)O M19754 [1,1,0,0,0,0|0,0,2]=4 57 B5R0.5 CC(N)C(=O)O M18817 [1,1,0,0,0,0|0,0,2]=4 58 B5R0.5 CC(O)C(=O)[O-] M28339 [1,1,0,0,0,0|2,0,0]=4 59 B5R0.5 C[C@@H](N)C(=O)O M19597 [1,1,0,0,0,0|0,0,2]=4 60 B5R0.5 C[C@@H](O)C(=O)O M23238 [1,1,0,0,0,0|0,0,2]=4 61 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [1,1,0,0,0,0|2,0,0]=4 62 B5R0.5 C[C@H](O)C(=O)O M19665 [1,1,0,0,0,0|0,0,2]=4 63 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [1,1,0,0,0,0|2,0,0]=4 64 B5R0.5 NC(=O)C(=O)[O-] M22595 [1,1,0,0,0,0|1,0,1]=4 65 B5R0.5 O=C(O)C(=O)O M18023 [1,1,0,0,0,0|1,0,0]=3 66 B5R0.5 O=C(O)C(=O)O M19862 [1,1,0,0,0,0|1,0,0]=3 67 B7R0.2 COC(=O)CC(C)=O M19541 [0,2,0,0,0,0|0,0,1]=3 68 B7R0.3 COC(=O)CCCN M27562 [0,2,0,0,0,0|0,0,2]=4 69 B7R0.5 CCOC(=O)C(C)=O M21386 [0,2,0,0,0,0|0,0,1]=3 70 B7R0.10 COC(=O)[C@@H](N)CS M12873 [0,2,0,0,0,0|0,0,2]=4 71 B7R0.16 CC(C)C(=O)C(=O)O M19994 [0,2,0,0,0,0|2,0,0]=4 72 B5R1.1 C1=COCC1 M10663 [1,0,0,1,0,0|0,0,1]=3 73 B5R1.1 C1=CON=C1 M19338 [1,0,0,1,0,0|1,0,0]=3 74 B7R1.1 O=Cc1ccco1 M20306 [0,1,0,1,0,0|0,0,1]=3 75 B7R1.2 CC1=CC(N)=NO1 M10297 [0,1,0,1,0,0|2,0,0]=4 76 B7R1.2 CC1=CCC(=O)O1 M21296 [0,1,0,1,0,0|0,0,1]=3 77 B7R1.2 Cc1ccn(C)n1 M28333 [0,1,0,1,0,0|2,0,0]=4 78 B7R1.2 Cn1ccc(N)n1 M20726 [0,1,0,1,0,0|2,0,0]=4 79 B7R1.2 O=C1C=CC(=O)N1 M19624 [0,1,0,1,0,0|1,0,1]=4 80 B7R1.2 O=C1CCC(=O)O1 M27015 [0,1,0,1,0,0|2,0,0]=4 81 B7R1.3 O=C1CCCCO1 M19622 [0,1,0,1,0,0|0,0,2]=4 82 B7R1.4 C=C1CCOC1=O M20080 [0,1,0,1,0,0|0,0,0]=2 83 B7R1.4 CN1C=CNC1=S M15265 [0,1,0,1,0,0|1,1,0]=4 84 B7R1.4 Cn1sccc1=O M27154 [0,1,0,1,0,0|1,0,0]=3 85 B7R1.4 NC1CONC1=O M14151 [0,1,0,1,0,0|1,0,1]=4 86 B7R1.4 NN1CCOC1=O M28617 [0,1,0,1,0,0|1,0,1]=4 87 B7R1.4 N[C@@H]1CONC1=O M15615 [0,1,0,1,0,0|1,0,1]=4