0  B7R0.3  COC(=O)CCCN M27562 [0,0,0,0,0,0|3,0,0]=3
1  B6R0.1  COC(=O)CCN M21383 [1,0,0,0,0,0|2,0,0]=3
2  B6R0.4  CCCCC(=O)O M19748 [1,0,0,0,0,0|2,0,0]=3
3  B6R0.4  CCCCC(C)=O M20883 [1,0,0,0,0,0|1,0,0]=2
4  B6R0.4  CCOCC(=O)O M28131 [1,0,0,0,0,0|3,0,0]=4
5  B6R0.4  CSCCC(=O)O M20021 [1,0,0,0,0,0|3,0,0]=4
6  B6R0.4  NCCCC(=O)O M15043 [1,0,0,0,0,0|3,0,0]=4
7  B6R0.6  CCCCCCO M29392 [1,0,0,0,0,0|2,0,1]=4
8  B6R0.6  CCC\C=C\C=O M21392 [1,0,0,0,0,0|2,0,1]=4
9  B6R0.6  CC\C=C/CCO M27539 [1,0,0,0,0,0|2,0,0]=3
10  B8R1.1  CCC1CCC(=O)O1 M21388 [0,0,0,1,0,0|0,0,0]=1
11  B8R1.5  CC1CCCCC1=O M28092 [0,0,0,1,0,0|1,0,0]=2
12  B8R1.5  NC1CCCNC1=O M26537 [0,0,0,1,0,0|2,0,0]=3
13  B8R1.22  O=C1CCCCCN1 M27265 [0,0,0,1,0,0|1,0,0]=2
14  B5R0.1  CCCC(=O)O M19749 [2,0,0,0,0,0|1,0,0]=3
15  B5R0.1  CCCC(=O)[O-] M12232 [2,0,0,0,0,0|1,0,0]=3
16  B5R0.1  CCOC(N)=O M14805 [2,0,0,0,0,0|1,0,0]=3
17  B5R0.1  CNCC(=O)O M17800 [2,0,0,0,0,0|2,0,0]=4
18  B5R0.1  NCCC(=O)O M10320 [2,0,0,0,0,0|2,0,0]=4
19  B5R0.2  CCCSSC M28231 [2,0,0,0,0,0|1,1,0]=4
20  B7R0.2  COC(=O)CC(C)=O M19541 [1,1,0,0,0,0|1,0,1]=4
21  B7R0.5  CCOC(=O)C(C)=O M21386 [1,1,0,0,0,0|0,0,1]=3
22  B7R0.10  COC(=O)[C@@H](N)CS M12873 [1,1,0,0,0,0|2,0,0]=4
23  B7R0.4  CCCCCC(=O)O M19562 [1,1,0,0,0,0|2,0,0]=4
24  B7R0.4  NCCCCC(=O)O M19658 [1,1,0,0,0,0|2,0,0]=4
25  B7R0.6  CC(C)CCC(=O)O M27056 [1,1,0,0,0,0|2,0,0]=4
26  B7R0.1  CCCSSCCC M24629 [1,1,0,0,0,0|0,1,1]=4
27  B7R0.1  COCCOCCBr M26972 [1,1,0,0,0,0|1,0,1]=4
28  B9R0.18  O=C(CCCO)NCCO M27983 [0,2,0,0,0,0|2,0,0]=4
29  B9R0.23  COC(=O)C(O)CC(C)C M28725 [0,2,0,0,0,0|2,0,0]=4
30  B9R0.7  C=C(C)C(=O)NCC(C)O M26312 [0,2,0,0,0,0|1,0,1]=4
31  B7R1.2  CC1=CCC(=O)O1 M21296 [1,0,0,1,0,0|0,0,2]=4
32  B7R1.2  O=C1CCC(=O)O1 M27015 [1,0,0,1,0,0|1,0,1]=4
33  B7R1.3  NN1CCCCC1 M15389 [1,0,0,1,0,0|2,0,0]=4
34  B7R1.3  O=C1CCCCO1 M19622 [1,0,0,1,0,0|0,0,0]=2
35  B7R1.4  C=C1CCOC1=O M20080 [1,0,0,1,0,0|0,0,2]=4
36  B7R1.4  CC1OCCC1=O M21390 [1,0,0,1,0,0|1,0,0]=3
37  B7R1.4  CN1CCCC1=O M28477 [1,0,0,1,0,0|1,0,0]=3
38  B7R1.4  NC1CCSC1=O M20597 [1,0,0,1,0,0|1,1,0]=4
39  B7R1.4  NN1CCOC1=O M28617 [1,0,0,1,0,0|2,0,0]=4
40  B9R1.138  CC1(C)COC(=O)C1=O M27274 [0,1,0,1,0,0|1,0,1]=4
41  B9R1.138  CC1(C)COC(=O)[C@@H]1O M19641 [0,1,0,1,0,0|1,0,0]=3