0 B5R0.3 CCC(C)C=O M19674 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 O=CC(O)CO M19681 [0,0,0,0,0,0|0,2,1]=3 2 B5R0.3 OCC(O)CO M19631 [0,0,0,0,0,0|0,2,0]=2 3 B5R0.3 OCC(S)CS M15209 [0,0,0,0,0,0|0,0,0]=0 4 B4R0.1 CC(=O)NO M14966 [1,0,0,0,0,0|1,1,1]=4 5 B4R0.1 CC(C)CO M20289 [1,0,0,0,0,0|1,0,0]=2 6 B4R0.1 CC(O)CO M20276 [1,0,0,0,0,0|0,1,0]=2 7 B4R0.1 CCC(=O)O M19664 [1,0,0,0,0,0|1,1,1]=4 8 B4R0.1 NCC(=O)O M18816 [1,0,0,0,0,0|1,1,1]=4 9 B4R0.1 O=C(O)CO M20606 [1,0,0,0,0,0|0,2,1]=4 10 B4R0.1 O=C([O-])CO M16838 [1,0,0,0,0,0|0,2,1]=4 11 B4R0.1 O=C([O-])CS M22100 [1,0,0,0,0,0|0,1,2]=4 12 B4R0.2 CCCCO M19029 [1,0,0,0,0,0|1,0,0]=2 13 B4R0.2 CCNCC M24671 [1,0,0,0,0,0|3,0,0]=4 14 B4R0.2 COCCO M19726 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.2 N#CCCN M26531 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.2 NCCCN M19709 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.2 OCCCO M28314 [1,0,0,0,0,0|0,1,0]=2 18 B6R0.3 CC(CN)C(=O)O M19753 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.3 NC(CO)C(=O)O M18819 [0,1,0,0,0,0|1,1,1]=4 24 B6R0.3 NC(CO)C(=O)O M21581 [0,1,0,0,0,0|1,1,1]=4 25 B6R0.3 NC(CS)C(=O)O M18739 [0,1,0,0,0,0|1,0,1]=3 26 B6R0.3 NC(CS)C(=O)O M21191 [0,1,0,0,0,0|1,0,1]=3 27 B6R0.3 NCC(N)C(=O)O M19732 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 N[C@@H](CS)C(=O)O M24719 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [0,1,0,0,0,0|1,1,1]=4 33 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,1,0,0,0,0|1,1,1]=4 34 B6R0.3 N[C@H](CS)C(=O)O M26137 [0,1,0,0,0,0|1,0,1]=3 35 B6R1.2 O=C1CCSC1 M28139 [0,0,0,1,0,0|1,1,1]=4 36 B3R0.1 NCCO M19560 [2,0,0,0,0,0|1,0,0]=3 37 B3R0.1 NCCO M27552 [2,0,0,0,0,0|1,0,0]=3 38 B3R0.1 NCCS M12233 [2,0,0,0,0,0|1,0,0]=3 39 B3R0.1 NCCS M15246 [2,0,0,0,0,0|1,0,0]=3 40 B3R0.2 CN(C)C M19642 [2,0,0,0,0,0|2,0,0]=4 41 B3R0.2 CS(C)=O M15586 [2,0,0,0,0,0|1,1,0]=4 42 B5R0.1 CC(C)=CCO M19629 [1,1,0,0,0,0|1,0,1]=4 43 B5R0.1 CC(C)\C=N\O M19919 [1,1,0,0,0,0|1,0,1]=4 44 B5R0.1 C[C@H](O)CCO M23286 [1,1,0,0,0,0|0,1,0]=3 45 B5R0.4 CCC(C)(C)O M19505 [1,1,0,0,0,0|1,1,0]=4 46 B5R0.4 OCC(Br)(Br)Br M15882 [1,1,0,0,0,0|2,0,0]=4 47 B5R0.4 OCC(Cl)(Cl)Cl M28141 [1,1,0,0,0,0|2,0,0]=4 48 B5R0.5 CC(C)C(=O)O M19754 [1,1,0,0,0,0|1,0,1]=4 49 B5R0.5 CC(N)C(=O)O M18817 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.5 CC(O)C(C)O M27050 [1,1,0,0,0,0|0,1,0]=3 51 B5R0.5 C[C@@H](N)C(=O)O M19597 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.5 C[C@@H](O)C(=O)O M23238 [1,1,0,0,0,0|0,1,1]=4 53 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [1,1,0,0,0,0|0,1,0]=3 54 B5R0.5 C[C@H](O)C(=O)O M19665 [1,1,0,0,0,0|0,1,1]=4 55 B5R0.2 CCCSSC M28231 [1,1,0,0,0,0|2,0,0]=4 56 B5R0.2 NCCCCN M19711 [1,1,0,0,0,0|2,0,0]=4 57 B7R0.2 CC(C)C[C@H](N)CO M20355 [0,2,0,0,0,0|2,0,0]=4 58 B7R0.2 NCC(O)CC(=O)O M16625 [0,2,0,0,0,0|1,1,0]=4 59 B7R0.2 NC[C@@H](F)C[PH](=O)O M14176 [0,2,0,0,0,0|2,0,0]=4 60 B7R0.5 CSC[C@H](N)C(=O)O M21402 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.5 NC(CCS)C(=O)O M19720 [0,2,0,0,0,0|1,0,1]=4 62 B7R0.10 COC(=O)[C@@H](N)CS M12873 [0,2,0,0,0,0|1,0,1]=4 63 B7R0.10 OC[C@@H](O)[C@H](O)CO M20188 [0,2,0,0,0,0|0,2,0]=4 64 B7R0.10 OC[C@@H](O)[C@H](O)CO M26141 [0,2,0,0,0,0|0,2,0]=4 65 B7R0.10 OC[C@H](O)[C@H](O)CO M12067 [0,2,0,0,0,0|0,2,0]=4 66 B7R0.10 O[C@@H](CS)[C@@H](O)CS M20122 [0,2,0,0,0,0|0,1,0]=3 67 B7R0.10 O[C@@H](CS)[C@@H](O)CS M23709 [0,2,0,0,0,0|0,1,0]=3 68 B7R0.18 NC(CO)(CO)CO M15939 [0,2,0,0,0,0|0,2,0]=4 69 B7R0.18 NC(CO)(CO)CO M27730 [0,2,0,0,0,0|0,2,0]=4 70 B5R1.3 ClCC1CO1 M12141 [1,0,0,1,0,0|1,1,0]=4 71 B5R1.3 ClCC1CO1 M19169 [1,0,0,1,0,0|1,1,0]=4 72 B5R1.1 C1=COCC1 M10663 [1,0,0,1,0,0|1,0,1]=4 73 B5R1.1 C1CCNC1 M20242 [1,0,0,1,0,0|2,0,0]=4