species,smiles,stereo,rel_energy_kcal,final_fraction
0,C1=CCC=C1.C=CC(=O)OC,,-0.214,0.992806
1,C[O+]=C1OC2C[CH-]CC23CC13,,82.701,0
2,C1=CCC=C1.CO.O=c1cc1,,61.601,0
3,C=CC1(OC)OC2C=CC1C2,,14.699,0
4,C1=CCC=C1.C=C[C-](O)[O+]=C,,77.154,0
5,COC1=CCC2C=CCC2O1,,0.770,0
6,COC(=O)CC1C2C=CCC21,,-10.898,0
7,C1=CCC=C1.COC1=CCO1,,45.842,0
8,C1=CCC=C1.C=C=C=O.C=O.[H][H],,81.706,0
9,C1=CCC=C1.COCC=C=O,,24.410,0
10,COC(=O)C1CC2CC=CC21,,-17.000,0
11,C#CC=CC.C=CC(=O)OC,,30.864,0
12,COC1=CCC2CC=CC2O1,,1.722,0
13,,,79.848,0
14,C=CC1C=CC(C(=O)OC)C1,,-14.126,0
15,C1=CCC=C1.C=O.[CH-]=CC#[O+].[H][H],,107.669,0
16,COC1=CCC2CC=CC2O1,,1.904,0
17,C1=CCC=C1.C=C([O-])C=[O+]C,,62.087,0
18,C=CC=O.COC1=CC=CC1,,21.544,0
19,C=CC(O)(OC)C1C=CC=C1,,12.026,0
20,C=CC1C=CC(C(=O)OC)C1,,-13.332,0
21,C=CC(=O)O.CC1C=CC=C1,,-13.181,0
22,C=CC(O)=[O+]C.[C-]1=CCC=C1,,151.303,0
23,COC(=O)C=CC1C=CCC1,,-12.111,0
24,COC1=CCC2C3CC3C2O1,,36.809,0
25,COC1=CCC2C=CC(C2)O1,,2.681,0
26,C1=CCC=C1.O=C=CCCO,,10.072,0
27,C1=CCCC=1.C=CC(=O)OC,,68.180,0
28,C#CCC=C.C=CC(=O)OC,,39.597,0
29,COC(=O)C1CC2CC=CC21,,-15.594,0
30,C=CC=CCC=CC(=O)OC,,1.152,0
31,C=CC(=O)OC1C=CCC1C,,-17.209,0
32,,,64.066,0
33,C#C.C1=CCC=C1.C=O.[C-]#[O+].[H][H],,90.989,0
34,COC(=O)C1CC2C=CC1C2,endo,-23.440,0.00234509
35,COC1=CCC2=C(CC=C2)O1.[H][H],,26.288,0
36,C.C#C.C1=CCC=C1.O=C=O,,15.964,0
37,C=CC1(OC)C2OC3CC3C21,,39.863,0
38,C=C(C(=O)OC)C1C=CCC1,,-9.390,0
39,C1=CCC=C1.C=O.CC=C=O,,25.316,0
40,COC1=CCC2CC=CC2O1,,-0.435,3.15137e-12
41,CC=CC1[C-]=[O+]C(OC)=CC1,,56.217,0
42,,,66.411,0
43,COC(O)=CCC1C=CC=C1,,6.039,0
44,COC(=O)C=CC1C=CCC1,,-16.724,0
45,C1=CC2CC2C1.C=CC(=O)O,,-6.618,0
46,C=C=CC=C.C=CC(=O)OC,,30.282,0
47,,,87.342,0
48,C1=CCC=C1.[CH-]=[O+]C(=O)C=C.[H][H],,86.140,0
49,,,56.513,0
50,C1=CCC=C1.C=CC=O.C=O,,28.222,0
51,CC=C(OC)OC1=CC=CC1,,13.824,0
52,C=CC(O)(C#CC1C=C1)OC.[H][H],,107.683,0
53,C=CC(O)([C-]=C[c+]1cc1)OC.[H][H],,138.693,0
54,COC(=O)C(C)C1C=CC=C1,,-20.015,9.75716e-09
55,COC(O)=C1CC2C=CC1C2,,1.829,0
56,COC(=O)C1=CC2C=CC1C2.[H][H],,19.611,0
57,COC(=O)C=CC1CC=CC1,,-17.640,0
58,COC(=O)C1CC2C=CC1C2,endo,-23.440,0.000232175
59,CC1CC2CC=CC2OC1=O,,-35.883,0
60,COC1C=CCC1CC=C=O,,7.160,0
61,COC(=O)C1CC2C=CC1C2,exo,-24.118,0.00461629
62,COC(=O)C1CC2C=CCC21,,-14.944,0
63,C=CC1CC=CC1C(=O)OC,,-13.445,0