0 B5R0.3 CCC(C)C=O M19674 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.3 O=CC(O)CO M19681 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 OCC(O)CO M19631 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.3 OCC(S)CS M15209 [0,0,0,0,0,0|3,0,0]=3 4 B4R0.1 CC(C)CO M20289 [1,0,0,0,0,0|1,0,0]=2 5 B4R0.1 CC(O)CO M20276 [1,0,0,0,0,0|2,0,0]=3 6 B4R0.1 CCC(=O)O M19664 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 CNC(=N)N M19576 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 COC(N)=O M15223 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 NC(=O)CI M23607 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 NCC(=O)O M18816 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 NCC(=O)[O-] M18043 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 NCC(=O)[O-] M18204 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 NCC(N)=O M12544 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.2 C=CCSC M28472 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.2 CCCCO M19029 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.2 CCNCC M24671 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.2 COCCO M19726 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.2 N#CCCN M26531 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.2 NCCCN M19709 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.2 OCCCO M28314 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.1 COC(=O)CCN M21383 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.3 CC(CN)C(=O)O M19753 [0,1,0,0,0,0|1,0,1]=3 23 B6R0.3 CCC(O)C(=O)[O-] M19761 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,1,0,0,0,0|1,0,1]=3 27 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.3 NCC(N)C(=O)O M19732 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.8 C#CC(C)(O)CC M19486 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.9 CCN(CC)N=O M28040 [0,1,0,0,0,0|3,0,0]=4 33 B6R1.2 CN1CCCC1 M21557 [0,0,0,1,0,0|2,0,0]=3 34 B6R1.2 O=C1CCCC1 M19695 [0,0,0,1,0,0|2,0,1]=4 35 B6R1.2 O=C1CCSC1 M28139 [0,0,0,1,0,0|2,0,1]=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 CC(N)=O M20887 [2,0,0,0,0,0|1,0,1]=4 41 B3R0.2 CC(N)=S M28034 [2,0,0,0,0,0|1,0,1]=4 42 B3R0.2 CN(C)C M19642 [2,0,0,0,0,0|1,0,0]=3 43 B3R0.2 CS(C)=O M15586 [2,0,0,0,0,0|2,0,0]=4 44 B5R0.1 CC(C)=CCO M19629 [1,1,0,0,0,0|0,0,2]=4 45 B5R0.1 CC(C)\C=N\O M19919 [1,1,0,0,0,0|0,0,2]=4 46 B5R0.1 CCOC(N)=O M14805 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.1 CCSC(=N)N M27627 [1,1,0,0,0,0|1,0,1]=4 48 B5R0.1 C[C@H](O)CCO M23286 [1,1,0,0,0,0|1,0,0]=3 49 B5R0.4 CCC(C)(C)O M19505 [1,1,0,0,0,0|0,0,0]=2 50 B5R0.5 CC(C)C(=O)O M19754 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.5 CC(N)C(=O)O M18817 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.5 CC(O)C(C)O M27050 [1,1,0,0,0,0|1,0,0]=3 53 B5R0.5 C[C@@H](N)C(=O)O M19597 [1,1,0,0,0,0|1,0,1]=4 54 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [1,1,0,0,0,0|1,0,0]=3 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|0,0,0]=2 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|1,0,1]=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 CCCC(C)C(=O)O M20371 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.7 CN(CCCl)CCCl M15032 [0,2,0,0,0,0|2,0,0]=4 62 B7R0.10 OC[C@@H](O)[C@H](O)CO M20188 [0,2,0,0,0,0|2,0,0]=4 63 B7R0.10 OC[C@@H](O)[C@H](O)CO M26141 [0,2,0,0,0,0|2,0,0]=4 64 B7R0.10 OC[C@H](O)[C@H](O)CO M12067 [0,2,0,0,0,0|2,0,0]=4 65 B7R0.10 O[C@@H](CS)[C@@H](O)CS M20122 [0,2,0,0,0,0|2,0,0]=4 66 B7R0.10 O[C@@H](CS)[C@@H](O)CS M23709 [0,2,0,0,0,0|2,0,0]=4 67 B7R0.13 CCC(C)(O)C(=O)O M20265 [0,2,0,0,0,0|1,0,1]=4 68 B7R0.15 CCC(CC)C(=O)O M21368 [0,2,0,0,0,0|1,0,1]=4 69 B7R0.18 NC(CO)(CO)CO M15939 [0,2,0,0,0,0|2,0,0]=4 70 B7R0.18 NC(CO)(CO)CO M27730 [0,2,0,0,0,0|2,0,0]=4 71 B5R1.3 ClCC1CO1 M12141 [1,0,0,1,0,0|2,0,0]=4 72 B5R1.3 ClCC1CO1 M19169 [1,0,0,1,0,0|2,0,0]=4 73 B5R1.3 N#CC1CC1 M14988 [1,0,0,1,0,0|0,0,2]=4 74 B5R1.1 C1CCNC1 M20242 [1,0,0,1,0,0|0,0,0]=2 75 B7R1.4 CC1OCCC1=O M21390 [0,1,0,1,0,0|1,0,1]=4 76 B7R1.4 NC1CCSC1=O M20597 [0,1,0,1,0,0|1,0,1]=4