0 B5R0.1 CC(C)=CCO M19629 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CCCC(=O)O M19749 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CCCC(=O)[O-] M12232 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CCOC(N)=O M14805 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.1 CNCC(=O)O M17800 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CONC(C)=S M11551 [0,0,0,0,0,0|2,1,1]=4 6 B5R0.1 C\C=C\C(=O)O M19987 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.1 NCCC(=O)O M10320 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 NOCC(=O)O M20571 [0,0,0,0,0,0|4,0,0]=4 9 B4R0.1 C=CC(=O)O M19691 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 C=CC(N)=O M20290 [1,0,0,0,0,0|1,0,0]=2 11 B4R0.1 CC(=O)NO M14966 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 CCC(=O)O M19664 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 COC(N)=O M15223 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 NC(=O)CI M23607 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 NC(=O)NO M11135 [1,0,0,0,0,0|3,0,0]=4 16 B4R0.1 NCC(=O)O M18816 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 NCC(=O)[O-] M18043 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 NCC(=O)[O-] M18204 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 NCC(N)=O M12544 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 NNC(N)=O M15050 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 O=C(O)CO M20606 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 O=C([O-])CO M16838 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 O=C([O-])CS M22100 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 O=CC(=O)O M19632 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.2 C=CCSC M28472 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.1 COC(=O)CCN M21383 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.2 CC(=O)CC(=O)[O-] M19764 [0,1,0,0,0,0|2,0,0]=3 28 B6R0.2 CC(=O)CC(=O)[O-] M24625 [0,1,0,0,0,0|2,0,0]=3 29 B6R0.2 CC(=O)CC(C)C M20232 [0,1,0,0,0,0|1,0,2]=4 30 B6R0.2 CC(C)=CC(=O)O M19993 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.2 O=C(O)CC(=O)O M20038 [0,1,0,0,0,0|3,0,0]=4 32 B6R0.3 CC(=O)\C(C)=N\O M15109 [0,1,0,0,0,0|3,0,0]=4 33 B6R0.3 C\C=C(/C)C(=O)O M20293 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.3 C\C=C(\C)C(=O)O M18821 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.4 C=CCCC(=O)O M21389 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.4 C=CCNC(N)=S M10373 [0,1,0,0,0,0|2,1,0]=4 37 B6R0.4 CCCCC(C)=O M20883 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.4 CCOCC(=O)O M28131 [0,1,0,0,0,0|1,0,2]=4 39 B6R0.4 O=CNCC(=O)O M19686 [0,1,0,0,0,0|3,0,0]=4 40 B6R1.2 NC1=NC=CS1 M16867 [0,0,0,1,0,0|2,1,0]=4 41 B6R1.2 O=C1CCCC1 M19695 [0,0,0,1,0,0|1,0,2]=4 42 B6R1.2 O=C1CCCN1 M20031 [0,0,0,1,0,0|1,0,2]=4 43 B6R1.2 O=C1CCSC1 M28139 [0,0,0,1,0,0|2,0,1]=4 44 B3R0.2 CC(=O)[O-] M21175 [2,0,0,0,0,0|0,0,1]=3 45 B3R0.2 CC(=O)[O-] M23441 [2,0,0,0,0,0|0,0,1]=3 46 B3R0.2 CC(=O)[S-] M27572 [2,0,0,0,0,0|0,1,0]=3 47 B3R0.2 CC(N)=O M20887 [2,0,0,0,0,0|1,0,0]=3 48 B3R0.2 CC(N)=S M28034 [2,0,0,0,0,0|1,1,0]=4 49 B3R0.2 CS(C)=O M15586 [2,0,0,0,0,0|1,0,1]=4 50 B3R0.2 NC(N)=O M15084 [2,0,0,0,0,0|2,0,0]=4 51 B3R0.2 O=C([O-])[O-] M18580 [2,0,0,0,0,0|1,0,1]=4 52 B3R0.2 O=C([O-])[O-] M21193 [2,0,0,0,0,0|1,0,1]=4 53 B5R0.3 O=C(O[Na])O[Na] M27578 [1,1,0,0,0,0|2,0,0]=4 54 B5R0.4 COS(C)(=O)=O M29006 [1,1,0,0,0,0|1,0,1]=4 55 B5R0.5 C=C(C)C(N)=O M29491 [1,1,0,0,0,0|1,0,0]=3 56 B5R0.5 CC(=O)C(=O)O M19559 [1,1,0,0,0,0|1,0,0]=3 57 B5R0.5 CC(=O)C(=O)[O-] M14821 [1,1,0,0,0,0|1,0,0]=3 58 B5R0.5 CC(=O)C(=O)[O-] M20910 [1,1,0,0,0,0|1,0,0]=3 59 B5R0.5 CC(=O)C(C)=O M19605 [1,1,0,0,0,0|0,0,1]=3 60 B5R0.5 NC(=O)C(=O)[O-] M22595 [1,1,0,0,0,0|2,0,0]=4 61 B5R0.5 O=C(O)C(=O)O M18023 [1,1,0,0,0,0|2,0,0]=4 62 B5R0.5 O=C(O)C(=O)O M19862 [1,1,0,0,0,0|2,0,0]=4 63 B7R0.2 COC(=O)CC(C)=O M19541 [0,2,0,0,0,0|1,0,1]=4 64 B7R0.5 C=CCC(C)C(=O)O M21378 [0,2,0,0,0,0|1,0,1]=4 65 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [0,2,0,0,0,0|2,0,0]=4 66 B7R0.5 CCOC(=O)C(C)=O M21386 [0,2,0,0,0,0|0,0,2]=4 67 B7R0.9 CC(=O)OP(=O)([O-])[O-] M20067 [0,2,0,0,0,0|2,0,0]=4 68 B7R0.4 C\C=C\C=C\C(=O)O M21338 [0,2,0,0,0,0|2,0,0]=4 69 B7R0.4 C\C=C\C=C\C(=O)[O-] M19582 [0,2,0,0,0,0|2,0,0]=4 70 B7R0.6 CC(=O)CCC(=O)O M20243 [0,2,0,0,0,0|1,0,1]=4 71 B7R0.6 CC(=O)NCC(=O)O M19625 [0,2,0,0,0,0|1,0,1]=4 72 B7R0.6 NC(=O)\C=C/C(=O)O M19628 [0,2,0,0,0,0|2,0,0]=4 73 B7R0.6 O=C(O)\C=C/C(=O)O M19545 [0,2,0,0,0,0|2,0,0]=4 74 B7R0.6 O=C(O)\C=C\C(=O)O M17809 [0,2,0,0,0,0|2,0,0]=4 75 B7R0.6 O=C(O)\C=C\C(=O)O M18226 [0,2,0,0,0,0|2,0,0]=4 76 B7R0.6 O=C([O-])\C=C\C(=O)[O-] M11711 [0,2,0,0,0,0|2,0,0]=4 77 B5R1.1 C1=COCC1 M10663 [1,0,0,1,0,0|0,0,1]=3 78 B5R1.1 C1=CON=C1 M19338 [1,0,0,1,0,0|1,0,1]=4 79 B7R1.1 O=Cc1ccco1 M20306 [0,1,0,1,0,0|0,0,1]=3 80 B7R1.2 CC1=CC(N)=NO1 M10297 [0,1,0,1,0,0|2,0,0]=4 81 B7R1.2 CC1=CCC(=O)O1 M21296 [0,1,0,1,0,0|0,0,0]=2 82 B7R1.2 O=C1C=CC(=O)N1 M19624 [0,1,0,1,0,0|1,0,1]=4 83 B7R1.2 O=C1CCC(=O)O1 M27015 [0,1,0,1,0,0|0,0,1]=3 84 B7R1.3 Cc1cnccn1 M28185 [0,1,0,1,0,0|2,0,0]=4 85 B7R1.3 O=C1CCCCO1 M19622 [0,1,0,1,0,0|0,0,2]=4 86 B7R1.4 CN1C=CNC1=S M15265 [0,1,0,1,0,0|1,1,0]=4 87 B7R1.4 Cn1sccc1=O M27154 [0,1,0,1,0,0|1,1,0]=4