0 B6R0.1 COC(=O)CCN M21383 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 CCCC(=O)O M19749 [1,0,0,0,0,0|1,0,1]=3 2 B5R0.1 CCCC(=O)[O-] M12232 [1,0,0,0,0,0|1,0,2]=4 3 B5R0.1 CNCC(=O)O M17800 [1,0,0,0,0,0|2,0,1]=4 4 B5R0.1 C[C@H](O)CCO M23286 [1,0,0,0,0,0|1,0,0]=2 5 B5R0.1 NCCC(=O)O M10320 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.1 NCCS(=O)O M20061 [1,0,0,0,0,0|3,0,0]=4 7 B5R0.2 CCCSSC M28231 [1,0,0,0,0,0|2,0,0]=3 8 B5R0.2 NCCCCN M19711 [1,0,0,0,0,0|2,0,0]=3 9 B5R0.3 CCC(C)C=O M19674 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.3 O=CC(O)CO M19681 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.3 OCC(O)CO M19631 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.3 OCC(S)CS M15209 [1,0,0,0,0,0|2,1,0]=4 13 B7R0.2 CC(C)C[C@H](N)CO M20355 [0,1,0,0,0,0|2,0,0]=3 14 B7R0.2 NCC(O)CC(=O)O M16625 [0,1,0,0,0,0|2,0,1]=4 15 B7R0.3 COC(=O)CCCN M27562 [0,1,0,0,0,0|1,0,2]=4 16 B7R0.5 CCCC(C)C(=O)O M20371 [0,1,0,0,0,0|2,0,1]=4 17 B7R0.5 CCCC(N)C(=O)O M26165 [0,1,0,0,0,0|2,0,1]=4 18 B7R0.5 CCC[C@H](N)C(=O)O M19655 [0,1,0,0,0,0|2,0,1]=4 19 B7R0.7 CN(CCCl)CCCl M15032 [0,1,0,0,0,0|3,0,0]=4 20 B7R0.10 OC[C@@H](O)[C@H](O)CO M20188 [0,1,0,0,0,0|2,0,0]=3 21 B7R0.10 OC[C@@H](O)[C@H](O)CO M26141 [0,1,0,0,0,0|2,0,0]=3 22 B7R0.10 OC[C@H](O)[C@H](O)CO M12067 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.10 O[C@@H](CS)[C@@H](O)CS M20122 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.10 O[C@@H](CS)[C@@H](O)CS M23709 [0,1,0,0,0,0|2,0,0]=3 25 B7R1.3 NN1CCCCC1 M15389 [0,0,0,1,0,0|2,0,0]=3 26 B7R1.3 O=C1CCCCO1 M19622 [0,0,0,1,0,0|1,0,2]=4 27 B7R1.4 CC1OCCC1=O M21390 [0,0,0,1,0,0|1,0,2]=4 28 B7R1.4 CN1CCCC1=O M28477 [0,0,0,1,0,0|1,0,2]=4 29 B4R0.1 CC(C)CO M20289 [2,0,0,0,0,0|2,0,0]=4 30 B4R0.1 CC(O)CO M20276 [2,0,0,0,0,0|1,0,0]=3 31 B4R0.1 CCC(=O)O M19664 [2,0,0,0,0,0|1,0,1]=4 32 B4R0.2 CCCCO M19029 [2,0,0,0,0,0|0,0,0]=2 33 B4R0.2 CCNCC M24671 [2,0,0,0,0,0|1,0,0]=3 34 B4R0.2 COCCO M19726 [2,0,0,0,0,0|1,0,0]=3 35 B4R0.2 NCCCN M19709 [2,0,0,0,0,0|2,0,0]=4 36 B4R0.2 OCCCO M28314 [2,0,0,0,0,0|1,0,0]=3 37 B6R0.2 CC(=O)CC(C)C M20232 [1,1,0,0,0,0|0,0,2]=4 38 B6R0.2 CC(C)CC(=O)O M20269 [1,1,0,0,0,0|1,0,1]=4 39 B6R0.2 CC(N)CC(=O)O M24529 [1,1,0,0,0,0|1,0,1]=4 40 B6R0.2 CC(O)CC(=O)O M19752 [1,1,0,0,0,0|1,0,1]=4 41 B6R0.2 C[C@@H](O)CC(=O)O M20064 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.2 C[C@H](O)CC(=O)O M26587 [1,1,0,0,0,0|1,0,1]=4 43 B6R0.3 CC[C@@H](N)C(=O)O M27073 [1,1,0,0,0,0|1,0,1]=4 44 B6R0.3 CC[C@H](N)C(=O)O M20001 [1,1,0,0,0,0|1,0,1]=4 45 B6R0.4 CCCCC(=O)O M19748 [1,1,0,0,0,0|1,0,1]=4 46 B6R0.4 CCCCC(C)=O M20883 [1,1,0,0,0,0|0,0,2]=4 47 B6R0.4 CCOCC(=O)O M28131 [1,1,0,0,0,0|1,0,1]=4 48 B6R0.4 CSCCC(=O)O M20021 [1,1,0,0,0,0|1,0,1]=4 49 B6R0.4 NCCCC(=O)O M15043 [1,1,0,0,0,0|1,0,1]=4 50 B6R0.6 CCCCCCO M29392 [1,1,0,0,0,0|0,0,0]=2 51 B6R0.6 CCCCN=C=S M24585 [1,1,0,0,0,0|1,0,1]=4 52 B6R0.6 CC\C=C/CCO M27539 [1,1,0,0,0,0|0,0,2]=4 53 B6R0.6 COCCCCO M22101 [1,1,0,0,0,0|1,0,0]=3 54 B6R0.6 ClCCNCCCl M16053 [1,1,0,0,0,0|2,0,0]=4 55 B6R0.6 N#CCCCCCl M27271 [1,1,0,0,0,0|1,0,1]=4 56 B6R0.6 NCCCCCN M19735 [1,1,0,0,0,0|1,0,0]=3 57 B6R0.6 OCCNCCO M19680 [1,1,0,0,0,0|2,0,0]=4 58 B6R0.6 OCCSCCO M10422 [1,1,0,0,0,0|2,0,0]=4 59 B6R0.8 C#CC(C)(O)CC M19486 [1,1,0,0,0,0|0,0,2]=4 60 B6R0.9 CCN(CC)N=O M28040 [1,1,0,0,0,0|1,0,1]=4 61 B8R0.5 CCOC(=O)CC(C)O M27074 [0,2,0,0,0,0|0,0,2]=4 62 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,2,0,0,0,0|1,0,1]=4 63 B8R0.3 O=CC[C@H](O)[C@H](O)CO M19619 [0,2,0,0,0,0|1,0,1]=4 64 B8R0.8 CCCCC(O)C(=O)O M20063 [0,2,0,0,0,0|1,0,1]=4 65 B8R0.8 CSCCC(O)C(=O)[O-] M19845 [0,2,0,0,0,0|1,0,1]=4 66 B8R0.11 CCN(CC)CCCO M28326 [0,2,0,0,0,0|2,0,0]=4 67 B8R0.30 CCOP(=O)(O)OCC M20691 [0,2,0,0,0,0|2,0,0]=4 68 B6R1.2 CN1CCCC1 M21557 [1,0,0,1,0,0|2,0,0]=4 69 B6R1.2 O=C1CCCC1 M19695 [1,0,0,1,0,0|0,0,2]=4 70 B6R1.1 C1CNCCN1 M19487 [1,0,0,1,0,0|2,0,0]=4 71 B6R1.1 C1CSCSC1 M27046 [1,0,0,1,0,0|2,0,0]=4 72 B8R1.1 CCC1CCC(=O)O1 M21388 [0,1,0,1,0,0|0,0,1]=3 73 B8R1.4 CC1CCCC(C)N1 M14714 [0,1,0,1,0,0|1,0,0]=3 74 B8R1.4 CC1CCNC(=N)C1 M27452 [0,1,0,1,0,0|1,0,1]=4 75 B8R1.3 OC1COC(O)CO1 M19580 [0,1,0,1,0,0|2,0,0]=4 76 B8R1.5 CC1CCCCC1=O M28092 [0,1,0,1,0,0|0,0,2]=4 77 B8R1.5 O[C@@H]1CCCC[C@H]1O M19563 [0,1,0,1,0,0|0,0,0]=2 78 B8R1.22 O=C1CCCCCN1 M27265 [0,1,0,1,0,0|0,0,2]=4