0 B6R0.3 CCC(=O)C(=O)O M19854 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CC(C)=CCO M19629 [1,0,0,0,0,0|2,0,1]=4 2 B5R0.1 CC(C)\C=N\O M19919 [1,0,0,0,0,0|2,0,0]=3 3 B5R0.1 CONC(C)=S M11551 [1,0,0,0,0,0|2,0,1]=4 4 B5R0.3 CNC(=S)NC M28317 [1,0,0,0,0,0|2,1,0]=4 5 B5R0.3 O=C(O[Na])O[Na] M27578 [1,0,0,0,0,0|3,0,0]=4 6 B5R0.5 C=C(C)C(N)=O M29491 [1,0,0,0,0,0|1,0,2]=4 7 B5R0.5 CC(=O)C(=O)O M19559 [1,0,0,0,0,0|1,0,1]=3 8 B5R0.5 CC(=O)C(=O)[O-] M14821 [1,0,0,0,0,0|1,0,2]=4 9 B5R0.5 CC(=O)C(=O)[O-] M20910 [1,0,0,0,0,0|1,0,2]=4 10 B5R0.5 CC(=O)C(C)=O M19605 [1,0,0,0,0,0|1,0,1]=3 11 B5R0.5 CC(C)C(=O)O M19754 [1,0,0,0,0,0|0,0,0]=1 12 B5R0.5 CC(N)C(=O)O M18817 [1,0,0,0,0,0|1,0,0]=2 13 B5R0.5 CC(O)C(=O)[O-] M28339 [1,0,0,0,0,0|1,0,1]=3 14 B5R0.5 CC(O)C(C)O M27050 [1,0,0,0,0,0|1,0,2]=4 15 B5R0.5 C[C@@H](N)C(=O)O M19597 [1,0,0,0,0,0|1,0,0]=2 16 B5R0.5 C[C@@H](O)C(=O)O M23238 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [1,0,0,0,0,0|1,0,1]=3 18 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [1,0,0,0,0,0|1,0,2]=4 19 B5R0.5 C[C@H](O)C(=O)O M19665 [1,0,0,0,0,0|1,0,0]=2 20 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.5 O=C(O)C(=O)O M18023 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.5 O=C(O)C(=O)O M19862 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.5 O=C([O-])C(Cl)Cl M18240 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.5 CCOC(=O)C(C)=O M21386 [0,1,0,0,0,0|1,0,1]=3 25 B7R0.10 COC(=O)[C@@H](N)CS M12873 [0,1,0,0,0,0|1,0,0]=2 26 B7R0.16 CC(C)C(=O)C(=O)O M19994 [0,1,0,0,0,0|2,0,0]=3 27 B7R1.4 C=C1CCOC1=O M20080 [0,0,0,1,0,0|0,0,2]=3 28 B7R1.4 CC1OCCC1=O M21390 [0,0,0,1,0,0|2,0,0]=3 29 B7R1.4 CN1CCCC1=O M28477 [0,0,0,1,0,0|2,0,0]=3 30 B7R1.4 NC1CCSC1=O M20597 [0,0,0,1,0,0|1,1,0]=3 31 B7R1.4 NC1CONC1=O M14151 [0,0,0,1,0,0|3,0,0]=4 32 B7R1.4 NN1CCOC1=O M28617 [0,0,0,1,0,0|2,0,0]=3 33 B7R1.4 N[C@@H]1CONC1=O M15615 [0,0,0,1,0,0|3,0,0]=4 34 B7R0.2 COC(=O)CC(C)=O M19541 [0,0,0,0,0,1|1,0,1]=3 35 B4R0.1 C=CC(=O)O M19691 [2,0,0,0,0,0|0,0,2]=4 36 B4R0.1 CC(=O)NO M14966 [2,0,0,0,0,0|2,0,0]=4 37 B4R0.1 CC(C)CO M20289 [2,0,0,0,0,0|0,0,1]=3 38 B4R0.1 CC(O)CO M20276 [2,0,0,0,0,0|1,0,1]=4 39 B4R0.1 CCC(=O)O M19664 [2,0,0,0,0,0|0,0,0]=2 40 B4R0.1 COC(N)=O M15223 [2,0,0,0,0,0|1,0,0]=3 41 B4R0.1 NC(=O)CI M23607 [2,0,0,0,0,0|2,0,0]=4 42 B4R0.1 NCC(=O)O M18816 [2,0,0,0,0,0|1,0,0]=3 43 B4R0.1 NCC(=O)[O-] M18043 [2,0,0,0,0,0|1,0,1]=4 44 B4R0.1 NCC(=O)[O-] M18204 [2,0,0,0,0,0|1,0,1]=4 45 B4R0.1 NCC(N)=O M12544 [2,0,0,0,0,0|2,0,0]=4 46 B4R0.1 O=C(O)CO M20606 [2,0,0,0,0,0|1,0,0]=3 47 B4R0.1 O=C([O-])CO M16838 [2,0,0,0,0,0|1,0,1]=4 48 B4R0.1 O=C([O-])CS M22100 [2,0,0,0,0,0|1,0,1]=4 49 B4R0.1 O=CC(=O)O M19632 [2,0,0,0,0,0|1,0,1]=4 50 B4R0.2 CCNCC M24671 [2,0,0,0,0,0|2,0,0]=4 51 B4R0.2 COCCO M19726 [2,0,0,0,0,0|1,0,1]=4 52 B6R0.2 CC(=O)CC(C)C M20232 [1,1,0,0,0,0|1,0,1]=4 53 B6R0.9 CCN(CC)N=O M28040 [1,1,0,0,0,0|2,0,0]=4 54 B6R0.7 CC(C)(N)C(=O)O M19646 [1,1,0,0,0,0|0,0,0]=2 55 B6R0.7 CC(C)(O)C(=O)O M19643 [1,1,0,0,0,0|0,0,0]=2 56 B8R0.5 CCOC(=O)CC(C)O M27074 [0,1,0,0,0,1|1,0,0]=3 57 B8R0.19 COC(=O)CC(=O)OC M20375 [0,1,0,0,0,1|1,0,1]=4 58 B8R0.23 CC(C)CC(=O)C(=O)O M19851 [0,1,0,0,0,1|2,0,0]=4 59 B8R1.4 CC1CCNC(=N)C1 M27452 [0,0,0,1,0,1|2,0,0]=4 60 B8R1.5 CC1CCCCC1=O M28092 [0,1,0,1,0,0|1,0,0]=3 61 B8R1.5 NC1CCCNC1=O M26537 [0,1,0,1,0,0|2,0,0]=4