0 B5R0.1 CC(C)=CCO M19629 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.1 CC(C)\C=N\O M19919 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.1 CCCC(=O)O M19749 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 CCCC(=O)[O-] M12232 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 C[C@H](O)CCO M23286 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.1 NCCC(=O)O M10320 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 NCCS(=O)O M20061 [0,0,0,0,0,0|4,0,0]=4 7 B4R0.1 CC(=O)NO M14966 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 CC(C)CO M20289 [1,0,0,0,0,0|0,0,0]=1 9 B4R0.1 CC(O)CO M20276 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 CCC(=O)O M19664 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 O=C(O)CO M20606 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 O=C([O-])CO M16838 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.2 C=CCSC M28472 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.2 CCCCO M19029 [1,0,0,0,0,0|0,0,0]=1 15 B4R0.2 CCNCC M24671 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.2 COCCO M19726 [1,0,0,0,0,0|1,0,0]=2 17 B4R0.2 N#CCCN M26531 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.2 NCCCN M19709 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.2 OCCCO M28314 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.1 COC(=O)CCN M21383 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.2 CC(=O)CC(C)C M20232 [0,1,0,0,0,0|0,0,2]=3 22 B6R0.2 CC(C)=CC(=O)O M19993 [0,1,0,0,0,0|0,0,3]=4 23 B6R0.2 CC(C)CC(=O)O M20269 [0,1,0,0,0,0|0,0,1]=2 24 B6R0.2 CC(C)CC(N)=O M14938 [0,1,0,0,0,0|0,0,2]=3 25 B6R0.2 CC(N)CC(=O)O M24529 [0,1,0,0,0,0|1,0,1]=3 26 B6R0.2 CC(O)CC(=O)O M19752 [0,1,0,0,0,0|1,0,1]=3 27 B6R0.2 CN(C)CC(=O)O M17822 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.2 C[C@H](O)CC(=O)O M26587 [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|2,0,1]=4 31 B6R0.3 NC(CO)C(=O)O M21581 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.4 CCCCC(C)=O M20883 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.5 C[N+](C)(C)CCCl M27322 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.5 C[N+](C)(C)CCO M15467 [0,1,0,0,0,0|1,0,0]=2 36 B6R0.5 C[N+](C)(C)CCO M15578 [0,1,0,0,0,0|1,0,0]=2 37 B6R0.5 C[N+](C)(C)CCO M22630 [0,1,0,0,0,0|1,0,0]=2 38 B6R0.5 O=S(=O)([O-])CCO M19983 [0,1,0,0,0,0|3,0,0]=4 39 B6R1.2 CN1CCCC1 M21557 [0,0,0,1,0,0|2,0,0]=3 40 B6R1.2 O=C1CCCC1 M19695 [0,0,0,1,0,0|2,0,1]=4 41 B6R1.2 O=C1CCSC1 M28139 [0,0,0,1,0,0|1,1,1]=4 42 B3R0.1 NCCO M19560 [2,0,0,0,0,0|1,0,0]=3 43 B3R0.1 NCCO M27552 [2,0,0,0,0,0|1,0,0]=3 44 B3R0.1 NCCS M12233 [2,0,0,0,0,0|1,1,0]=4 45 B3R0.1 NCCS M15246 [2,0,0,0,0,0|1,1,0]=4 46 B3R0.2 CN(C)C M19642 [2,0,0,0,0,0|1,0,0]=3 47 B3R0.2 CS(C)=O M15586 [2,0,0,0,0,0|1,0,1]=4 48 B5R0.3 CCC(C)C=O M19674 [1,1,0,0,0,0|0,0,1]=3 49 B5R0.3 O=CC(O)CO M19681 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.3 OCC(O)CO M19631 [1,1,0,0,0,0|1,0,0]=3 51 B5R0.3 OCC(S)CS M15209 [1,1,0,0,0,0|1,0,0]=3 52 B5R0.4 CCC(C)(C)O M19505 [1,1,0,0,0,0|0,0,0]=2 53 B5R0.4 OCC(Br)(Br)Br M15882 [1,1,0,0,0,0|2,0,0]=4 54 B5R0.4 OCC(Cl)(Cl)Cl M28141 [1,1,0,0,0,0|2,0,0]=4 55 B5R0.5 CC(C)C(=O)O M19754 [1,1,0,0,0,0|0,0,1]=3 56 B5R0.5 CC(N)C(=O)O M18817 [1,1,0,0,0,0|1,0,1]=4 57 B5R0.5 CC(O)C(C)O M27050 [1,1,0,0,0,0|1,0,0]=3 58 B5R0.5 C[C@@H](N)C(=O)O M19597 [1,1,0,0,0,0|1,0,1]=4 59 B5R0.5 C[C@@H](O)C(=O)O M23238 [1,1,0,0,0,0|1,0,1]=4 60 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [1,1,0,0,0,0|1,0,0]=3 61 B5R0.5 C[C@H](O)C(=O)O M19665 [1,1,0,0,0,0|1,0,1]=4 62 B5R0.2 CCCSSC M28231 [1,1,0,0,0,0|1,1,0]=4 63 B5R0.2 NCCCCN M19711 [1,1,0,0,0,0|1,0,0]=3 64 B7R0.2 CC(C)C[C@H](N)CO M20355 [0,2,0,0,0,0|0,0,0]=2 65 B7R0.2 NCC(O)CC(=O)O M16625 [0,2,0,0,0,0|1,0,1]=4 66 B7R0.2 NC[C@@H](F)C[PH](=O)O M14176 [0,2,0,0,0,0|2,0,0]=4 67 B7R0.5 CCCC(C)C(=O)O M20371 [0,2,0,0,0,0|1,0,1]=4 68 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [0,2,0,0,0,0|1,0,1]=4 69 B7R0.7 CN(CCCl)CCCl M15032 [0,2,0,0,0,0|2,0,0]=4 70 B7R0.10 OC[C@@H](O)[C@H](O)CO M20188 [0,2,0,0,0,0|1,0,0]=3 71 B7R0.10 OC[C@@H](O)[C@H](O)CO M26141 [0,2,0,0,0,0|1,0,0]=3 72 B7R0.10 OC[C@H](O)[C@H](O)CO M12067 [0,2,0,0,0,0|1,0,0]=3 73 B7R0.10 O[C@@H](CS)[C@@H](O)CS M20122 [0,2,0,0,0,0|1,1,0]=4 74 B7R0.10 O[C@@H](CS)[C@@H](O)CS M23709 [0,2,0,0,0,0|1,1,0]=4 75 B7R0.9 CC(C)(O)CC(=O)O M15365 [0,2,0,0,0,0|0,0,1]=3 76 B7R0.9 CC(O)CC(C)(C)O M10306 [0,2,0,0,0,0|0,0,0]=2 77 B7R0.9 C[N+](C)(C)CC(=O)O M15185 [0,2,0,0,0,0|1,0,1]=4 78 B7R0.16 CC(C)C(=O)C(=O)O M19994 [0,2,0,0,0,0|0,0,2]=4 79 B7R0.16 CC(C)C(N)C(=O)O M19036 [0,2,0,0,0,0|0,0,1]=3 80 B7R0.16 CC(C)C(O)C(=O)O M19995 [0,2,0,0,0,0|0,0,1]=3 81 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [0,2,0,0,0,0|0,0,1]=3 82 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [0,2,0,0,0,0|0,0,1]=3 83 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,2,0,0,0,0|1,0,1]=4 84 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,2,0,0,0,0|1,0,1]=4 85 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.4 CCCCCC(C)N M10956 [0,2,0,0,0,0|2,0,0]=4 87 B7R0.4 CCCCCC(C)O M28052 [0,2,0,0,0,0|2,0,0]=4 88 B7R0.6 CC(=O)CCC(=O)O M20243 [0,2,0,0,0,0|1,0,1]=4 89 B7R0.6 CC(C)CCC(=O)O M27056 [0,2,0,0,0,0|0,0,0]=2 90 B5R1.3 ClCC1CO1 M12141 [1,0,0,1,0,0|2,0,0]=4 91 B5R1.3 ClCC1CO1 M19169 [1,0,0,1,0,0|2,0,0]=4 92 B5R1.3 N#CC1CC1 M14988 [1,0,0,1,0,0|1,0,1]=4 93 B5R1.1 C1=COCC1 M10663 [1,0,0,1,0,0|0,0,2]=4 94 B5R1.1 C1CCNC1 M20242 [1,0,0,1,0,0|1,0,0]=3 95 B7R1.4 CC1OCCC1=O M21390 [0,1,0,1,0,0|1,0,1]=4