Datasets:
yairschiff
/
qm9

Dataset card Data Studio Files Community
1
num_atoms
int64
3
29
atomic_symbols
sequencelengths
3
29
pos
sequencelengths
3
29
charges
sequencelengths
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29
harmonic_oscillator_frequencies
sequencelengths
3
150
smiles
stringlengths
1
28
inchi
stringlengths
17
86
A
float64
0
620k
B
float64
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438
C
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alpha
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197
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zpve
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u0
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float64
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cv
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canonical_smiles
stringlengths
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logP
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qed
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np_score
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sa_score
float64
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ring_count
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int64
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aromatic_bond
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CN1CC(C1)C(F)(F)F
InChI=1S/C5H8F3N/c1-9-2-4(3-9)5(6,7)8/h4H,2-3H2,1H3
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CN1CC(C(F)(F)F)C1
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CC1(CC1O)C(F)(F)F
InChI=1S/C5H7F3O/c1-4(2-3(4)9)5(6,7)8/h3,9H,2H2,1H3
2.6059
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CC1(C(F)(F)F)CC1O
1.3196
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NC1(CC1O)C(F)(F)F
InChI=1S/C4H6F3NO/c5-4(6,7)3(8)1-2(3)9/h2,9H,1,8H2
2.67699
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NC1(C(F)(F)F)CC1O
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OC1CC1(O)C(F)(F)F
InChI=1S/C4H5F3O2/c5-4(6,7)3(9)1-2(3)8/h2,8-9H,1H2
2.73809
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OC1CC1(O)C(F)(F)F
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CC1CC1(C)C(F)(F)F
InChI=1S/C6H9F3/c1-4-3-5(4,2)6(7,8)9/h4H,3H2,1-2H3
2.54272
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CC1CC1(C)C(F)(F)F
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CC1CC1(N)C(F)(F)F
InChI=1S/C5H8F3N/c1-3-2-4(3,9)5(6,7)8/h3H,2,9H2,1H3
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CC1CC1(N)C(F)(F)F
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CC1CC1(O)C(F)(F)F
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CC1CC1(O)C(F)(F)F
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CC1OCC1C(F)(F)F
InChI=1S/C5H7F3O/c1-3-4(2-9-3)5(6,7)8/h3-4H,2H2,1H3
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CC1OCC1C(F)(F)F
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CN1CCC1C(F)(F)F
InChI=1S/C5H8F3N/c1-9-3-2-4(9)5(6,7)8/h4H,2-3H2,1H3
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CN1CCC1C(F)(F)F
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CN=COCC(F)(F)F
InChI=1S/C4H6F3NO/c1-8-3-9-2-4(5,6)7/h3H,2H2,1H3
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OCC#CCC(F)(F)F
InChI=1S/C5H5F3O/c6-5(7,8)3-1-2-4-9/h9H,3-4H2
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CCC#CCC(F)(F)F
InChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h2,5H2,1H3
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OCC(=O)CC(F)(F)F
InChI=1S/C4H5F3O2/c5-4(6,7)1-3(9)2-8/h8H,1-2H2
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CCC(=O)CC(F)(F)F
InChI=1S/C5H7F3O/c1-2-4(9)3-5(6,7)8/h2-3H2,1H3
3.77827
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CCC(=O)CC(F)(F)F
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CNC(=O)CC(F)(F)F
InChI=1S/C4H6F3NO/c1-8-3(9)2-4(5,6)7/h2H2,1H3,(H,8,9)
2.9707
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CNC(=O)CC(F)(F)F
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COC(=O)CC(F)(F)F
InChI=1S/C4H5F3O2/c1-9-3(8)2-4(5,6)7/h2H2,1H3
3.86864
0.87333
0.82312
3.4217
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0.287
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30.887
COC(=O)CC(F)(F)F
1.1118
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[ "C", "N", "C", "N", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
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CNC(=NC)C(F)(F)F
InChI=1S/C4H7F3N2/c1-8-3(9-2)4(5,6)7/h1-2H3,(H,8,9)
2.03816
1.45033
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CN=C(NC)C(F)(F)F
0.7964
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OCC(C#C)C(F)(F)F
InChI=1S/C5H5F3O/c1-2-4(3-9)5(6,7)8/h1,4,9H,3H2
1.83629
1.61742
1.03818
0.9396
56.3
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1,114.9339
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32.458
C#CC(CO)C(F)(F)F
0.7904
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OCC(C#N)C(F)(F)F
InChI=1S/C4H4F3NO/c5-4(6,7)3(1-8)2-9/h3,9H,2H2
1.83236
1.63446
1.04411
2.6669
51.7
-0.3029
0.0101
0.3131
1,089.8648
0.084812
-584.258506
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30.479
N#CC(CO)C(F)(F)F
0.68078
0.580071
-0.551405
3.975614
0
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16
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
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CCC(C#C)C(F)(F)F
InChI=1S/C6H7F3/c1-3-5(4-2)6(7,8)9/h1,5H,4H2,2H3
2.078
1.34325
0.98106
1.9258
63.07
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1,212.344
0.118328
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33.975
C#CC(CC)C(F)(F)F
2.2081
0.484592
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4.098542
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15
[ "C", "C", "C", "C", "N", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H" ]
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CCC(C#N)C(F)(F)F
InChI=1S/C5H6F3N/c1-2-4(3-9)5(6,7)8/h4H,2H2,1H3
2.12328
1.33751
0.98693
3.5937
58.34
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0.015
0.3524
1,187.5967
0.107917
-548.339001
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31.995
CCC(C#N)C(F)(F)F
2.09848
0.542456
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3.868904
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[ "C", "N", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H" ]
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CNC(C#C)C(F)(F)F
InChI=1S/C5H6F3N/c1-3-4(9-2)5(6,7)8/h1,4,9H,2H3
2.07876
1.39682
1.00848
2.4108
59.98
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0.0313
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1,171.5871
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33.225
C#CC(NC)C(F)(F)F
0.7699
0.526167
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4.163795
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[ "C", "N", "C", "C", "N", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]
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CNC(C#N)C(F)(F)F
InChI=1S/C4H5F3N2/c1-9-3(2-8)4(5,6)7/h3,9H,1H3
2.11945
1.3909
1.01388
2.9599
55.35
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31.325
CNC(C#N)C(F)(F)F
0.66028
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[ "C", "O", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]
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COC(C#C)C(F)(F)F
InChI=1S/C5H5F3O/c1-3-4(9-2)5(6,7)8/h1,4H,2H3
1.77194
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32.434
C#CC(OC)C(F)(F)F
1.1969
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COC(C#N)C(F)(F)F
InChI=1S/C4H4F3NO/c1-9-3(2-8)4(5,6)7/h3H,1H3
2.13446
1.43635
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3.3821
52.06
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1,113.4431
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30.44
COC(C#N)C(F)(F)F
1.08728
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3.944233
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CC(C)(CO)C(F)(F)F
InChI=1S/C5H9F3O/c1-4(2,3-9)5(6,7)8/h9H,3H2,1-2H3
2.36058
1.21796
1.18129
1.9988
60.36
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1,137.7663
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36.603
CC(C)(CO)C(F)(F)F
1.5672
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CC(N)(CO)C(F)(F)F
InChI=1S/C4H8F3NO/c1-3(8,2-9)4(5,6)7/h9H,2,8H2,1H3
2.41124
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35.306
CC(N)(CO)C(F)(F)F
0.2584
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CC(O)(CO)C(F)(F)F
InChI=1S/C4H7F3O2/c1-3(9,2-8)4(5,6)7/h8-9H,2H2,1H3
2.45567
1.23912
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35.117
CC(O)(CO)C(F)(F)F
0.292
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CCC(C)(C)C(F)(F)F
InChI=1S/C6H11F3/c1-4-5(2,3)6(7,8)9/h4H2,1-3H3
2.30154
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CCC(C)(C)C(F)(F)F
2.9849
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CCC(C)(N)C(F)(F)F
InChI=1S/C5H10F3N/c1-3-4(2,9)5(6,7)8/h3,9H2,1-2H3
2.35126
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37.305
CCC(C)(N)C(F)(F)F
1.6761
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CCC(C)(O)C(F)(F)F
InChI=1S/C5H9F3O/c1-3-4(2,9)5(6,7)8/h9H,3H2,1-2H3
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CCC(C)(O)C(F)(F)F
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CNC(C)(C)C(F)(F)F
InChI=1S/C5H10F3N/c1-4(2,9-3)5(6,7)8/h9H,1-3H3
2.31412
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CNC(C)(C)C(F)(F)F
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COC(C)(C)C(F)(F)F
InChI=1S/C5H9F3O/c1-4(2,9-3)5(6,7)8/h1-3H3
2.32607
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COC(C)(C)C(F)(F)F
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OCC(O)CC(F)(F)F
InChI=1S/C4H7F3O2/c5-4(6,7)1-3(9)2-8/h3,8-9H,1-2H2
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OCC(O)CC(F)(F)F
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CC(CO)CC(F)(F)F
InChI=1S/C5H9F3O/c1-4(3-9)2-5(6,7)8/h4,9H,2-3H2,1H3
3.22912
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CC(CO)CC(F)(F)F
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CCC(C)CC(F)(F)F
InChI=1S/C6H11F3/c1-3-5(2)4-6(7,8)9/h5H,3-4H2,1-2H3
3.14559
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CCC(C)CC(F)(F)F
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CCC(O)CC(F)(F)F
InChI=1S/C5H9F3O/c1-2-4(9)3-5(6,7)8/h4,9H,2-3H2,1H3
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CCC(O)CC(F)(F)F
1.7097
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CCN(C)CC(F)(F)F
InChI=1S/C5H10F3N/c1-3-9(2)4-5(6,7)8/h3-4H2,1-2H3
2.63933
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CCN(C)CC(F)(F)F
1.5004
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COC(C)CC(F)(F)F
InChI=1S/C5H9F3O/c1-4(9-2)3-5(6,7)8/h4H,3H2,1-2H3
2.59846
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35.013
COC(C)CC(F)(F)F
1.9737
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3.236298
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CCC(C=O)C(F)(F)F
InChI=1S/C5H7F3O/c1-2-4(3-9)5(6,7)8/h3-4H,2H2,1H3
2.13735
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33.012
CCC(C=O)C(F)(F)F
1.7738
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CNC(C=O)C(F)(F)F
InChI=1S/C4H6F3NO/c1-8-3(2-9)4(5,6)7/h2-3,8H,1H3
1.91502
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32.007
CNC(C=O)C(F)(F)F
0.3356
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COC(C=O)C(F)(F)F
InChI=1S/C4H5F3O2/c1-9-3(2-8)4(5,6)7/h2-3H,1H3
1.87302
1.61121
1.06631
3.1247
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31.46
COC(C=O)C(F)(F)F
0.7626
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OCC(CO)C(F)(F)F
InChI=1S/C4H7F3O2/c5-4(6,7)3(1-8)2-9/h3,8-9H,1-2H2
1.91231
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OCC(CO)C(F)(F)F
0.1495
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CCC(CC)C(F)(F)F
InChI=1S/C6H11F3/c1-3-5(4-2)6(7,8)9/h5H,3-4H2,1-2H3
1.86343
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CCC(CC)C(F)(F)F
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CCC(CO)C(F)(F)F
InChI=1S/C5H9F3O/c1-2-4(3-9)5(6,7)8/h4,9H,2-3H2,1H3
1.78375
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35.131
CCC(CO)C(F)(F)F
1.5672
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CCC(NC)C(F)(F)F
InChI=1S/C5H10F3N/c1-3-4(9-2)5(6,7)8/h4,9H,3H2,1-2H3
1.84905
1.36401
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1,287.6953
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36.085
CCC(NC)C(F)(F)F
1.5467
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3.206309
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CCC(OC)C(F)(F)F
InChI=1S/C5H9F3O/c1-3-4(9-2)5(6,7)8/h4H,3H2,1-2H3
1.95402
1.36095
0.97562
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61.51
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35.099
CCC(OC)C(F)(F)F
1.9737
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17
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CNC(CO)C(F)(F)F
InChI=1S/C4H8F3NO/c1-8-3(2-9)4(5,6)7/h3,8-9H,2H2,1H3
1.95967
1.38759
1.0362
1.6307
57.59
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1,187.9157
0.131677
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34.207
CNC(CO)C(F)(F)F
0.129
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3.356218
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16
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COC(CO)C(F)(F)F
InChI=1S/C4H7F3O2/c1-9-3(2-8)4(5,6)7/h3,8H,2H2,1H3
1.76928
1.66926
1.10021
2.9727
54.48
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1,117.9049
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33.389
COC(CO)C(F)(F)F
0.556
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3.388342
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[ "O", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
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OCC1(CC1)C(F)(F)F
InChI=1S/C5H7F3O/c6-5(7,8)4(3-9)1-2-4/h9H,1-3H2
2.04248
1.60033
1.21381
1.3984
57.32
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32.219
OCC1(C(F)(F)F)CC1
1.3212
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3.156025
1
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OCC1(CN1)C(F)(F)F
InChI=1S/C4H6F3NO/c5-4(6,7)3(2-9)1-8-3/h8-9H,1-2H2
2.11118
1.58728
1.22208
2.0386
53.99
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1,027.9054
0.108731
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31.232
OCC1(C(F)(F)F)CN1
-0.117
0.499827
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4.199556
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[ "O", "C", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]
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OCC1(CO1)C(F)(F)F
InChI=1S/C4H5F3O2/c5-4(6,7)3(1-8)2-9-3/h8H,1-2H2
2.00738
1.69014
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30.76
OCC1(C(F)(F)F)CO1
0.31
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3.895558
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CCC1(CC1)C(F)(F)F
InChI=1S/C6H9F3/c1-2-5(3-4-5)6(7,8)9/h2-4H2,1H3
1.99451
1.59653
1.2032
2.0672
64.35
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0.0852
0.3821
1,101.0474
0.143236
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33.676
CCC1(C(F)(F)F)CC1
2.7389
0.522224
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3.071859
1
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CCC1(CN1)C(F)(F)F
InChI=1S/C5H8F3N/c1-2-4(3-9-4)5(6,7)8/h9H,2-3H2,1H3
2.02963
1.60734
1.21247
3.0711
60.96
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1,077.6246
0.131948
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32.755
CCC1(C(F)(F)F)CN1
1.3007
0.543191
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4.098309
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CCC1(CO1)C(F)(F)F
InChI=1S/C5H7F3O/c1-2-4(3-9-4)5(6,7)8/h2-3H2,1H3
2.08208
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2.2623
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32.03
CCC1(C(F)(F)F)CO1
1.7277
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3.720385
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CNC1(CC1)C(F)(F)F
InChI=1S/C5H8F3N/c1-9-4(2-3-4)5(6,7)8/h9H,2-3H2,1H3
2.04442
1.62649
1.23002
1.366
61.2
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0.0936
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1,064.6621
0.131833
-549.496924
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33.187
CNC1(C(F)(F)F)CC1
1.3007
0.576972
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3.152399
1
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COC1(CC1)C(F)(F)F
InChI=1S/C5H7F3O/c1-9-4(2-3-4)5(6,7)8/h2-3H2,1H3
2.10599
1.63232
1.24954
2.0333
57.85
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0.0879
0.3594
1,038.1602
0.11898
-569.369839
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32.244
COC1(C(F)(F)F)CC1
1.7277
0.538502
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3.16133
1
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[ "O", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
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OCC1CC1C(F)(F)F
InChI=1S/C5H7F3O/c6-5(7,8)4-1-3(4)2-9/h3-4,9H,1-2H2
3.05964
1.00881
0.91998
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58.05
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0.07
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32.087
OCC1CC1C(F)(F)F
1.1771
0.579353
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3.826732
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OCC1NC1C(F)(F)F
InChI=1S/C4H6F3NO/c5-4(6,7)3-2(1-9)8-3/h2-3,8-9H,1H2
3.16635
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30.925
OCC1NC1C(F)(F)F
-0.1186
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CCC1CC1C(F)(F)F
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CCC1NC1C(F)(F)F
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CCC1OC1C(F)(F)F
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CCN1CC1C(F)(F)F
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COC1CC1C(F)(F)F
InChI=1S/C5H7F3O/c1-9-4-2-3(4)5(6,7)8/h3-4H,2H2,1H3
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InChI=1S/C4H7F3N2/c1-2-9-3(8)4(5,6)7/h2H2,1H3,(H2,8,9)
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COC=NCC(F)(F)F
1.2234
0.418223
-0.384829
3.710678
0
0
0
0
0
0
0
0
7
1
0
0
14
[ "O", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]
[ [ -0.0971546063, 1.454716694, 0.0108869529 ], [ 0.0424916062, 0.0468207329, 0.0017394026 ], [ -1.3800670461, -0.5283358419, 0.0124647752 ], [ -1.3963599375, -1.982266373, 0.0045915488 ], [ -1.3879949236, -3.1836943828, -0.0019409226 ], [ -1.3845860712, -4.6413932499, -0.0098681827 ], [ -2.6310178811, -5.1352851352, -0.0006520876 ], [ -0.7688920267, -5.125127651, -1.0989864858 ], [ -0.7483285117, -5.1368048739, 1.0620100513 ], [ 0.7803185768, 1.8479989795, 0.0046957074 ], [ 0.5737200376, -0.3083996972, -0.8934703858 ], [ 0.5910627158, -0.3182318198, 0.8824170322 ], [ -1.9038981172, -0.1525686098, 0.8991919268 ], [ -1.9211041851, -0.1429017719, -0.8596639627 ] ]
[ -0.411545, -0.066544, -0.339415, 0.107202, -0.148999, 0.261124, -0.071103, -0.072796, -0.072768, 0.293994, 0.106922, 0.106923, 0.153505, 0.153501 ]
[ 27.3561, 67.3854, 74.2293, 130.0482, 171.42, 236.4449, 319.0559, 338.5074, 408.5123, 462.392, 474.187, 574.3981, 613.7353, 621.205, 775.5486, 794.3593, 992.8699, 1043.4634, 1086.758, 1087.75, 1177.7311, 1179.5383, 1222.3384, 1239.6019, 1294.6268, 1304.9802, 1333.6929, 1458.4045, 1472.0381, 1528.9689, 2387.982, 2988.3611, 3020.8239, 3040.4095, 3080.5578, 3834.3383 ]
OCCC#CC(F)(F)F
InChI=1S/C5H5F3O/c6-5(7,8)3-1-2-4-9/h9H,2,4H2
4.49757
0.54031
0.53048
3.0914
59.65
-0.2855
0.0107
0.2961
1,961.503
0.095373
-568.152171
-568.142633
-568.141689
-568.188901
32.002
OCCC#CC(F)(F)F
0.9345
0.534285
-0.018664
3.155893
0
0
0
0
0
0
0
0
7
0
1
0
16
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0040038692, 1.5737337613, 0.0103123498 ], [ 0.0100940907, 0.0443169446, 0.0019386741 ], [ -1.4146608396, -0.5494245141, 0.0129735965 ], [ -1.4261548032, -2.0052286002, 0.0053788078 ], [ -1.4088363445, -3.2069202271, -0.0014182778 ], [ -1.3934880767, -4.6635821473, -0.0096938918 ], [ -2.6360074092, -5.1695318882, -0.0012103899 ], [ -0.7736011735, -5.1433077573, -1.0986759598 ], [ -0.7541123464, -5.1552979354, 1.0625606073 ], [ 1.0138969903, 1.9737770818, 0.0022810543 ], [ -0.5256747127, 1.9721682231, -0.8667732745 ], [ -0.5079770694, 1.9626479552, 0.9018992777 ], [ 0.5399495816, -0.3248692382, -0.8827699256 ], [ 0.5574807509, -0.3343073839, 0.8718578723 ], [ -1.9572484645, -0.191956336, 0.8978952757 ], [ -1.9747141346, -0.1825767682, -0.857104636 ] ]
[ -0.383732, -0.160601, -0.352245, 0.09064, -0.112395, 0.25903, -0.072808, -0.073577, -0.073603, 0.121621, 0.120023, 0.120025, 0.117755, 0.117754, 0.141051, 0.141061 ]
[ 24.7519, 66.3129, 66.4733, 127.5342, 168.1421, 234.937, 291.8034, 334.1535, 404.4154, 459.4342, 465.765, 563.968, 612.4994, 618.1775, 743.6578, 769.3644, 872.6695, 888.1588, 1024.0735, 1052.9205, 1108.1333, 1124.0776, 1176.1876, 1176.617, 1259.3493, 1295.8333, 1310.6537, 1325.2897, 1383.733, 1413.8603, 1468.0889, 1491.5092, 1498.021, 1508.0356, 2384.6739, 3020.7177, 3032.6516, 3046.9654, 3050.5692, 3079.5705, 3104.8462, 3110.6906 ]
CCCC#CC(F)(F)F
InChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h2-3H2,1H3
4.38421
0.54547
0.53555
3.4458
67.25
-0.2876
0.0147
0.3023
2,040.4332
0.118828
-532.232534
-532.222773
-532.221829
-532.269551
33.291
CCCC#CC(F)(F)F
2.3522
0.485182
0.133315
3.151859
0
0
0
0
0
0
0
0
7
0
1
0
14
[ "C", "O", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]
[ [ 0.0166960922, 1.4068571089, 0.0212318093 ], [ 0.0216962996, -0.004238706, 0.0578232802 ], [ 0.5952051729, -0.5618667586, -1.1020718347 ], [ 0.5751235903, -2.0173097607, -1.0117506868 ], [ 0.5719171726, -3.2164578226, -0.964102351 ], [ 0.5649703768, -4.6751054428, -0.8997230043 ], [ 1.2983033985, -5.2044852104, -1.8892449693 ], [ 1.0704930492, -5.1159062411, 0.2595779116 ], [ -0.6766907019, -5.1659041387, -1.0104839115 ], [ 1.0364339386, 1.8165003889, -0.0473097218 ], [ -0.5685455038, 1.7905571996, -0.8288515454 ], [ -0.4416990107, 1.7481004537, 0.9512563558 ], [ 0.0455746688, -0.2476540822, -2.0065764925 ], [ 1.637435097, -0.221561458, -1.2320837295 ] ]
[ -0.222804, -0.22711, -0.20816, 0.063557, -0.077218, 0.26167, -0.072057, -0.06836, -0.069214, 0.111202, 0.111196, 0.139538, 0.12887, 0.12889 ]
[ 22.4049, 68.2609, 70.9894, 121.0722, 180.0138, 229.926, 315.3172, 320.2297, 404.2585, 458.6184, 467.7815, 592.3089, 612.7522, 624.2738, 780.8233, 980.3202, 1025.6583, 1036.7055, 1155.2599, 1182.3464, 1182.6948, 1184.9823, 1221.479, 1254.8795, 1292.6556, 1411.7936, 1477.8956, 1485.5793, 1492.8294, 1515.0382, 2396.8616, 2951.2694, 2970.9982, 2976.5368, 3023.1739, 3129.8188 ]
COCC#CC(F)(F)F
InChI=1S/C5H5F3O/c1-9-4-2-3-5(6,7)8/h4H2,1H3
4.57655
0.55771
0.54841
3.6756
60.62
-0.2744
-0.0053
0.2691
1,947.0059
0.094812
-568.136947
-568.127426
-568.126482
-568.173885
31.497
COCC#CC(F)(F)F
1.1985
0.49446
-0.20153
3.274747
0
0
0
0
0
0
0
0
7
0
1
0
14
[ "O", "C", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]
[ [ -0.1153013913, 1.4213896763, 0.3014830826 ], [ 0.0385468285, 0.0511464713, -0.0255755934 ], [ -1.3314243048, -0.5928748031, 0.1315751534 ], [ -1.3298328381, -2.0657050381, -0.1845827916 ], [ -0.3708102935, -2.7046373463, -0.5275735855 ], [ -2.7094317068, -2.7704585556, -0.0395538219 ], [ -3.1601924314, -2.6368929409, 1.2179391704 ], [ -3.6044001326, -2.1941809493, -0.8575765473 ], [ -2.6349802988, -4.0587146558, -0.3302996179 ], [ 0.740443843, 1.850136192, 0.2092141339 ], [ 0.3948296341, -0.0878379944, -1.0563732799 ], [ 0.7595174428, -0.4507447328, 0.6355526138 ], [ -1.7071548642, -0.4550412639, 1.1533440179 ], [ -2.066696487, -0.0973031795, -0.5149372845 ] ]
[ -0.420693, -0.084988, -0.297178, 0.223615, -0.275849, 0.240324, -0.079329, -0.079276, -0.044341, 0.292009, 0.107806, 0.10783, 0.155055, 0.155014 ]
[ 19.6589, 58.3427, 92.5896, 123.2322, 231.0606, 255.4455, 273.067, 315.5437, 382.8466, 438.6464, 495.9733, 574.9849, 604.0175, 715.8522, 806.2952, 821.8809, 995.296, 1047.0054, 1069.5129, 1097.9236, 1178.0007, 1208.0621, 1222.8207, 1261.4139, 1299.5338, 1300.7689, 1372.4945, 1447.23, 1472.1846, 1524.2336, 1844.1368, 2994.9286, 3024.2451, 3042.123, 3075.6682, 3834.0301 ]
OCCC(=O)C(F)(F)F
InChI=1S/C4H5F3O2/c5-4(6,7)3(9)1-2-8/h8H,1-2H2
3.19999
0.85416
0.77267
2.1764
51.5
-0.2804
-0.0526
0.2278
1,409.4624
0.094592
-605.33148
-605.321994
-605.32105
-605.368185
31.788
O=C(CCO)C(F)(F)F
0.5002
0.60909
0.134233
2.668099
0
0
0
0
0
0
0
0
7
1
0
0
16
[ "C", "C", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0581607016, 1.5837742782, 0.0112215531 ], [ 0.0196840577, 0.0556142005, 0.0024533017 ], [ -1.3623981415, -0.5972099643, 0.0115574369 ], [ -1.318572456, -2.1069481574, 0.0030975857 ], [ -0.322584644, -2.77888322, -0.0100983242 ], [ -2.710507203, -2.803611773, 0.0127789569 ], [ -2.6021301815, -4.122331723, 0.004167269 ], [ -3.3990548345, -2.4358900216, 1.1057108717 ], [ -3.4204067806, -2.4234798373, -1.0621000609 ], [ 0.9417571221, 2.0271247734, 0.0044982813 ], [ -0.5957258738, 1.9610827372, -0.8657436513 ], [ -0.5797082811, 1.9517613828, 0.9017152588 ], [ 0.571555147, -0.2908530019, -0.8778442379 ], [ 0.5874145506, -0.3000575967, 0.868889513 ], [ -1.9491063142, -0.2900093874, 0.8886309772 ], [ -1.9648834358, -0.2807806394, -0.851434081 ] ]
[ -0.388637, -0.176138, -0.296493, 0.223793, -0.272055, 0.237421, -0.044669, -0.080503, -0.080514, 0.121593, 0.117871, 0.117871, 0.118127, 0.118108, 0.142099, 0.142127 ]
[ 23.8143, 55.8488, 90.1351, 122.3967, 231.1187, 246.8125, 254.5132, 307.8149, 364.9922, 428.5291, 495.0083, 572.4781, 599.4049, 712.5319, 749.6119, 810.3237, 881.9186, 904.6741, 1025.8089, 1051.4889, 1103.0499, 1128.8234, 1178.0674, 1233.079, 1246.8649, 1290.7162, 1321.8223, 1344.4852, 1400.3631, 1418.4487, 1449.1695, 1488.2578, 1501.2888, 1507.9757, 1847.7389, 3021.6241, 3032.0447, 3046.9367, 3050.2017, 3078.6582, 3103.3826, 3109.3506 ]
CCCC(=O)C(F)(F)F
InChI=1S/C5H7F3O/c1-2-3-4(9)5(6,7)8/h2-3H2,1H3
3.14115
0.85534
0.77373
2.5256
58.64
-0.2759
-0.0485
0.2274
1,477.76
0.118081
-569.412293
-569.402601
-569.401657
-569.44899
33.065
CCCC(=O)C(F)(F)F
1.9179
0.572201
-0.345126
2.354433
0
0
0
0
0
0
0
0
7
1
0
0
16
[ "C", "C", "N", "C", "N", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0876130482, 1.5353438918, -0.0284314106 ], [ 0.0059983018, 0.0171119339, 0.0741279942 ], [ -1.3213843615, -0.5808579483, 0.054628228 ], [ -1.4827570092, -1.930123466, -0.026001512 ], [ -0.5170820819, -2.744706724, -0.2012712003 ], [ -2.9548545191, -2.3560144308, 0.0281908685 ], [ -3.0711671726, -3.6508541073, 0.3261387432 ], [ -3.6335871562, -1.6540822307, 0.9565521402 ], [ -3.5636119102, -2.1487815363, -1.1460496415 ], [ 0.912183817, 1.9770060609, -0.0147987937 ], [ -0.584867929, 1.8379158199, -0.9548802829 ], [ -0.6470388056, 1.9582223171, 0.8141435358 ], [ 0.5686680762, -0.4005141338, -0.7656925016 ], [ 0.5478836067, -0.2786290225, 0.9837803538 ], [ -2.0728590209, -0.0577858779, 0.4751430501 ], [ -0.8641026174, -3.6979630161, -0.2790358313 ] ]
[ -0.405393, -0.103959, -0.32035, 0.226894, -0.533567, 0.235879, -0.064148, -0.085831, -0.065172, 0.1301, 0.131156, 0.118701, 0.139278, 0.114887, 0.251434, 0.230093 ]
[ 35.6922, 65.4958, 106.5315, 137.3014, 249.78, 279.4568, 297.7779, 335.8962, 387.0764, 435.039, 445.4619, 516.2003, 587.0615, 715.0487, 740.4052, 801.2402, 842.9106, 861.3754, 915.6683, 1056.6061, 1143.8007, 1165.19, 1170.7043, 1189.7684, 1211.7651, 1250.849, 1289.1167, 1346.1193, 1402.6419, 1419.2873, 1494.3906, 1499.0581, 1523.9886, 1558.2758, 1729.21, 3008.4793, 3035.3797, 3082.3827, 3107.2541, 3123.8261, 3523.5953, 3638.312 ]
CCNC(=N)C(F)(F)F
InChI=1S/C4H7F3N2/c1-2-9-3(8)4(5,6)7/h2H2,1H3,(H2,8,9)
3.02772
0.93173
0.82373
2.155
60.55
-0.242
0.0066
0.2486
1,398.7837
0.120117
-565.582085
-565.572564
-565.571619
-565.617878
33.287
CCNC(=N)C(F)(F)F
1.13547
0.415419
-0.657103
3.244892
0
0
0
0
0
0
0
0
7
1
0
0
15
[ "C", "C", "O", "C", "N", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H" ]
[ [ 0.085598895, 1.5059041787, -0.1814849111 ], [ 0.0203697725, 0.0007287509, -0.018362993 ], [ 0.6669068539, -0.5880924438, -1.1665857236 ], [ 0.7091131196, -1.9184440619, -1.2065079982 ], [ 0.2306313448, -2.6846276434, -0.323353877 ], [ 1.4266922005, -2.3619230452, -2.4861237967 ], [ 1.481927399, -3.6973805857, -2.5496482246 ], [ 0.7869795174, -1.9211183575, -3.5724927524 ], [ 2.6767153497, -1.8929252116, -2.5223731529 ], [ 1.1225129776, 1.8489749598, -0.2331563819 ], [ -0.4291673181, 1.8231086022, -1.0924985181 ], [ -0.3959917236, 1.9891375924, 0.6735813017 ], [ 0.5341844018, -0.3430777287, 0.8849599011 ], [ -1.0087852969, -0.3690104276, 0.0294789281 ], [ 0.3846677568, -3.6589682388, -0.5740810212 ] ]
[ -0.391768, -0.042615, -0.24176, 0.25795, -0.529296, 0.255343, -0.072404, -0.066366, -0.066404, 0.134443, 0.134431, 0.126431, 0.129099, 0.129186, 0.243731 ]
[ 30.3251, 76.6149, 108.3889, 132.7884, 238.408, 285.5584, 288.4609, 344.2021, 390.6101, 442.3042, 517.544, 587.5214, 719.8793, 750.7879, 807.3053, 851.9331, 884.3395, 885.3464, 1037.843, 1118.3547, 1139.8005, 1181.6477, 1208.9907, 1222.4491, 1232.1983, 1290.7988, 1377.7254, 1411.5002, 1452.0439, 1484.9185, 1495.7303, 1518.5442, 1751.723, 3048.5601, 3052.4429, 3091.4311, 3123.7492, 3129.3955, 3527.3404 ]
CCOC(=N)C(F)(F)F
InChI=1S/C4H6F3NO/c1-2-9-3(8)4(5,6)7/h8H,2H2,1H3
3.04792
0.97618
0.8589
1.4459
56.51
-0.2865
-0.005
0.2816
1,339.8949
0.10762
-585.458242
-585.449005
-585.44806
-585.493918
31.807
CCOC(=N)C(F)(F)F
1.56247
0.435911
-0.250225
3.049044
0
0
0
0
0
0
0
0
7
1
0
0
14
[ "C", "C", "O", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]
[ [ 0.0630079314, 1.4993861975, -0.1717226038 ], [ 0.0248249221, -0.0079344233, -0.0286838019 ], [ 0.676521744, -0.5744770623, -1.1946144859 ], [ 0.7360134095, -1.9009068747, -1.2387956755 ], [ 0.3129685225, -2.6739337714, -0.4264124655 ], [ 1.4573873093, -2.3372774195, -2.5378950638 ], [ 1.5258175669, -3.6591375143, -2.6016166458 ], [ 0.7980659364, -1.8884612625, -3.6107429709 ], [ 2.6979617506, -1.8402151771, -2.5716635745 ], [ 1.0933535881, 1.8609450099, -0.2243679256 ], [ -0.4635045066, 1.8197068626, -1.0746580291 ], [ -0.4216581836, 1.96120022, 0.6932913925 ], [ 0.5541648195, -0.35539829, 0.8633138938 ], [ -0.9967352401, -0.3964915749, 0.016397326 ] ]
[ -0.393678, -0.053569, -0.231846, 0.290992, -0.338533, 0.233123, -0.045142, -0.069443, -0.069512, 0.138688, 0.13869, 0.131011, 0.134611, 0.134607 ]
[ 24.7442, 55.2651, 113.3192, 125.7235, 238.309, 273.0647, 289.4283, 334.759, 382.973, 437.8755, 523.594, 584.6041, 737.5366, 784.7152, 810.8082, 870.4177, 891.4997, 1040.7366, 1131.9576, 1180.18, 1180.8384, 1201.3108, 1257.6805, 1294.1695, 1355.9059, 1404.3949, 1428.5085, 1485.374, 1495.6204, 1516.9143, 1856.6826, 3050.217, 3059.5546, 3100.944, 3125.3508, 3133.4514 ]
CCOC(=O)C(F)(F)F
InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
3.08427
0.97492
0.86127
3.0158
52.4
-0.2984
-0.0229
0.2756
1,325.171
0.095178
-605.356383
-605.347152
-605.346208
-605.392521
30.99
CCOC(=O)C(F)(F)F
1.1118
0.512404
-0.596728
2.049113
0
0
0
0
0
0
0
0
7
1
0
0
15
[ "C", "N", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H" ]
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CNCC(=O)C(F)(F)F
InChI=1S/C4H6F3NO/c1-8-2-3(9)4(5,6)7/h8H,2H2,1H3
3.06169
0.9478
0.89806
1.4034
54.89
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-0.0542
0.1815
1,310.3462
0.10716
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32.26
CNCC(=O)C(F)(F)F
0.3372
0.600244
-0.380674
2.738569
0
0
0
0
0
0
0
0
7
1
0
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14
[ "C", "O", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]
[ [ 0.0123715003, 1.4048094606, -0.0492667099 ], [ -0.0029450735, -0.0057238148, 0.0150040972 ], [ 0.61651825, -0.6005286019, -1.0785986749 ], [ 0.5609664898, -2.1105112564, -0.9403128057 ], [ 0.0620012712, -2.7123091543, -0.0342451068 ], [ 1.2321740391, -2.8750149576, -2.1177607427 ], [ 1.1567200098, -4.184025833, -1.9553551757 ], [ 0.6365451417, -2.5465419892, -3.276469982 ], [ 2.5254266736, -2.5236556681, -2.2141691989 ], [ 1.0396627997, 1.7997023788, -0.0681452993 ], [ -0.518835173, 1.7769524222, -0.9386229742 ], [ -0.4932499617, 1.7703148305, 0.8464474561 ], [ 0.1375836216, -0.3305108969, -2.0375331613 ], [ 1.6780224914, -0.3083381899, -1.1770736318 ] ]
[ -0.231526, -0.217581, -0.166907, 0.213466, -0.246146, 0.222879, -0.041459, -0.078684, -0.078639, 0.112284, 0.112282, 0.141549, 0.129275, 0.129206 ]
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COCC(=O)C(F)(F)F
InChI=1S/C4H5F3O2/c1-9-2-3(8)4(5,6)7/h2H2,1H3
3.24425
0.89599
0.8096
3.2836
52.59
-0.2795
-0.0521
0.2273
1,380.368
0.094038
-605.316836
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31.317
COCC(=O)C(F)(F)F
0.7642
0.568603
-0.727111
2.62167
0
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0
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0
7
1
0
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17
[ "N", "C", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0076840625, 1.5018185979, 0.0807118553 ], [ -0.0260971796, 0.044588581, 0.008961004 ], [ -1.4555621624, -0.4839794581, 0.1598396347 ], [ -2.077174105, -0.1274315963, 1.5046254282 ], [ -3.3698094476, -0.7139082079, 1.5362017848 ], [ 0.6105420594, -0.4878081759, -1.2788192785 ], [ 1.8712661619, -0.0357000473, -1.4106785442 ], [ 0.6623962008, -1.8275995204, -1.3018018079 ], [ -0.06912965, -0.0873495792, -2.3676150011 ], [ 0.9631307048, 1.8320872582, -0.015681375 ], [ -0.514702996, 1.8917106987, -0.6998679143 ], [ 0.595026717, -0.3484922976, 0.8238054417 ], [ -2.0837446551, -0.0824029182, -0.6437682489 ], [ -1.4549699897, -1.5721114603, 0.0465787212 ], [ -1.4424831, -0.5148573122, 2.3192798246 ], [ -2.1213117828, 0.9637271064, 1.616382887 ], [ -3.8072853182, -0.4304163289, 2.3439773186 ] ]
[ -0.510396, -0.135195, -0.177846, -0.081579, -0.422452, 0.275008, -0.087212, -0.075823, -0.087412, 0.23965, 0.236252, 0.108354, 0.114771, 0.125203, 0.083124, 0.108473, 0.28708 ]
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NC(CCO)C(F)(F)F
InChI=1S/C4H8F3NO/c5-4(6,7)3(8)1-2-9/h3,9H,1-2,8H2
2.9187
0.85617
0.77047
2.0845
57.57
-0.2569
0.0765
0.3334
1,451.6946
0.131586
-586.645786
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-586.68142
34.814
NC(CCO)C(F)(F)F
0.2584
0.581946
0.404126
3.291217
0
0
0
0
0
0
0
0
8
0
0
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16
[ "O", "C", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0524174728, 1.46548447, -0.0339789808 ], [ 0.0488253551, 0.051316252, 0.0014785649 ], [ -1.3692513742, -0.5044484138, -0.0429217966 ], [ -1.3930007183, -2.0336216034, 0.0029672927 ], [ -0.774759505, -2.5688877851, 1.1568024964 ], [ -2.8224566207, -2.5735645236, -0.0948668349 ], [ -3.4676686455, -2.082235481, -1.1617645834 ], [ -2.8434098415, -3.9052489003, -0.1818899639 ], [ -3.524767663, -2.229462317, 1.0044895358 ], [ 0.8329172718, 1.8322551816, 0.0447377861 ], [ 0.623306611, -0.3322165629, -0.8582090377 ], [ 0.5534986377, -0.2985929939, 0.9127734753 ], [ -1.9396663408, -0.1032993523, 0.8035725756 ], [ -1.8662565142, -0.1569197201, -0.9536545117 ], [ -0.8433135275, -2.4491019475, -0.8489681941 ], [ -1.285703522, -2.2786996225, 1.9222974661 ] ]
[ -0.420864, -0.082416, -0.203783, -0.03485, -0.424185, 0.276658, -0.075601, -0.066487, -0.098081, 0.288542, 0.087718, 0.10199, 0.113847, 0.127786, 0.118399, 0.291326 ]
[ 58.2141, 85.8419, 97.3397, 131.0427, 238.1711, 265.8074, 272.5973, 318.8661, 336.9106, 378.0517, 427.76, 501.2638, 573.0877, 595.7664, 694.5453, 803.4444, 846.7672, 948.834, 1022.6108, 1079.8282, 1099.5958, 1128.1173, 1157.7914, 1205.5731, 1217.3512, 1251.375, 1274.6246, 1297.0212, 1320.3901, 1336.4011, 1386.5941, 1431.9529, 1463.1052, 1492.0377, 1531.9506, 2964.5597, 3019.4027, 3043.4738, 3066.2316, 3101.0148, 3791.2037, 3832.7292 ]
OCCC(O)C(F)(F)F
InChI=1S/C4H7F3O2/c5-4(6,7)3(9)1-2-8/h3,8-9H,1-2H2
3.0015
0.85643
0.77481
2.1123
54.19
-0.2728
0.0677
0.3406
1,430.6486
0.118668
-606.523381
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34.058
OCCC(O)C(F)(F)F
0.292
0.584423
0.49169
3.100889
0
0
0
0
0
0
0
0
8
0
0
0
18
[ "C", "C", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0806776679, 1.5895205491, 0.0419202806 ], [ -0.0242932555, 0.0582447436, -0.007533524 ], [ -1.4693718227, -0.4658157948, 0.0421915442 ], [ -2.1831904335, -0.1748702389, 1.3574078325 ], [ -3.4450633651, -0.8202381568, 1.2980437923 ], [ 0.6744402133, -0.4686520308, -1.2549325748 ], [ 1.9584544123, -0.0732059969, -1.3060474148 ], [ 0.6763012217, -1.8113002399, -1.2963620333 ], [ 0.0809565919, -0.0356407836, -2.3809244135 ], [ 1.1206310079, 1.9110261464, -0.0489010204 ], [ -0.4902537528, 2.0425728278, -0.7741610115 ], [ -0.3097353424, 1.974555969, 0.9863098468 ], [ 0.5393040702, -0.3676412825, 0.8324978968 ], [ -2.0487862753, -0.0352314971, -0.7816684988 ], [ -1.4687902232, -1.5502941936, -0.1032375046 ], [ -1.5789995407, -0.5534087704, 2.1993387426 ], [ -2.3023300407, 0.9094723941, 1.5028146898 ], [ -3.9309585334, -0.6077021547, 2.10009765 ] ]
[ -0.411741, -0.136424, -0.180624, -0.089685, -0.418066, 0.289604, -0.085632, -0.083019, -0.088145, 0.134466, 0.133975, 0.123804, 0.102811, 0.119356, 0.125486, 0.085976, 0.090237, 0.287623 ]
[ 56.6383, 71.3189, 101.4347, 142.1011, 198.6584, 256.5474, 264.2105, 279.6991, 326.9391, 332.5233, 426.5449, 488.1703, 566.1105, 583.8002, 660.1878, 795.4376, 813.3991, 907.498, 977.0224, 1023.4999, 1029.8087, 1081.2873, 1116.7958, 1155.8691, 1184.8315, 1205.377, 1241.1411, 1249.4141, 1284.2058, 1313.874, 1329.6762, 1358.0311, 1396.615, 1412.7838, 1466.8568, 1494.0726, 1497.4175, 1511.4732, 1529.9684, 2958.4845, 2998.0032, 3034.5009, 3052.0014, 3055.1758, 3101.4915, 3125.3511, 3133.7111, 3832.1697 ]
CC(CCO)C(F)(F)F
InChI=1S/C5H9F3O/c1-4(2-3-9)5(6,7)8/h4,9H,2-3H2,1H3
2.83241
0.85857
0.76666
3.1695
61.06
-0.273
0.0714
0.3444
1,475.1082
0.142208
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35.391
CC(CCO)C(F)(F)F
1.5672
0.61997
0.488373
3.211224
0
0
0
0
0
0
0
0
8
0
0
0
20
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0738879748, 1.6103508595, 0.0428129549 ], [ -0.0022395869, 0.081507319, -0.0103651444 ], [ 0.7930620701, -0.5064800434, 1.1607651951 ], [ 0.8242381944, -2.0461677619, 1.1930083703 ], [ 1.5781208643, -2.672147404, 0.0115421854 ], [ 1.4266168792, -2.5300841238, 2.5056918332 ], [ 0.743104845, -2.0714460992, 3.5686344478 ], [ 1.4237874113, -3.8720455033, 2.5894802481 ], [ 2.7019589787, -2.1269801907, 2.6502460443 ], [ 0.9271275884, 2.0541802472, 0.0074916003 ], [ -0.6455234156, 2.0110540762, -0.7998072687 ], [ -0.5541312465, 1.9527021149, 0.9659565916 ], [ -1.0186658486, -0.3342593964, -0.0033253764 ], [ 0.446548373, -0.2240731862, -0.9627454669 ], [ 1.8235479087, -0.130415374, 1.1340448003 ], [ 0.3584436215, -0.1467882385, 2.1002364613 ], [ -0.2074599314, -2.4205358511, 1.1995219323 ], [ 1.6022324289, -3.7608919596, 0.0969628056 ], [ 1.0934981638, -2.4182659646, -0.9333020867 ], [ 2.6099608462, -2.3094167099, -0.0244806973 ] ]
[ -0.381143, -0.183859, -0.176123, -0.130562, -0.410838, 0.285987, -0.084852, -0.085467, -0.089576, 0.117305, 0.11417, 0.117644, 0.097352, 0.102094, 0.107442, 0.110788, 0.101103, 0.132767, 0.125022, 0.130746 ]
[ 55.9841, 70.8728, 98.58, 139.2109, 196.8581, 247.0911, 257.8796, 278.4439, 315.1165, 330.0219, 419.9759, 476.0249, 563.5, 575.6322, 659.5396, 747.6872, 804.5433, 864.5506, 885.1556, 936.5027, 1006.7257, 1022.3996, 1055.8494, 1092.4646, 1128.338, 1164.2927, 1199.7216, 1205.8407, 1264.3175, 1283.2011, 1308.1309, 1332.116, 1358.158, 1380.7962, 1403.3982, 1410.897, 1416.655, 1485.8444, 1495.6047, 1497.1169, 1500.5868, 1507.2586, 1514.0178, 3018.3976, 3028.715, 3032.3817, 3038.6339, 3050.8372, 3054.0235, 3079.0689, 3100.339, 3105.3021, 3124.5505, 3135.1248 ]
CCCC(C)C(F)(F)F
InChI=1S/C6H11F3/c1-3-4-5(2)6(7,8)9/h5H,3-4H2,1-2H3
2.791
0.85934
0.76811
2.1719
68.18
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0.0822
0.4088
1,542.7008
0.165678
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36.659
CCCC(C)C(F)(F)F
2.9849
0.552715
0.002263
2.923149
0
0
0
0
0
0
0
0
8
0
0
0
19
[ "C", "C", "C", "C", "N", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0395242978, 1.5876733351, 0.0446841008 ], [ 0.0190044349, 0.0582851689, 0.0342121546 ], [ 0.6662177259, -0.4964359249, -1.2386343665 ], [ 0.6856668002, -2.0299523935, -1.2866757386 ], [ -0.6683231319, -2.5722760757, -1.3218739443 ], [ 1.5356294575, -2.5257776853, -2.4603227402 ], [ 2.8069020512, -2.1032641977, -2.381159987 ], [ 1.5642804351, -3.8708244494, -2.4994580081 ], [ 1.0416724137, -2.1068024012, -3.639514988 ], [ 0.9618118233, 2.0267686929, -0.0291094039 ], [ -0.6282867068, 1.9674669647, -0.7978980153 ], [ -0.4992884446, 1.960364601, 0.9651061863 ], [ 0.5842227701, -0.2942207966, 0.9071606928 ], [ -0.9874775807, -0.3601000976, 0.1328306531 ], [ 0.130880883, -0.1251305361, -2.1227581084 ], [ 1.69486823, -0.1295964689, -1.326173582 ], [ 1.18086881, -2.412709445, -0.3853606276 ], [ -1.1252381264, -2.2867903725, -2.1842896589 ], [ -0.6367097968, -3.5870916882, -1.3324109588 ] ]
[ -0.383852, -0.171291, -0.171593, -0.132408, -0.507765, 0.271395, -0.077452, -0.086968, -0.08905, 0.113834, 0.114279, 0.114059, 0.093872, 0.120107, 0.101848, 0.111541, 0.106573, 0.23422, 0.238652 ]
[ 62.5344, 81.088, 96.9799, 136.6099, 238.9811, 250.2862, 265.6151, 300.7797, 316.452, 344.0075, 421.4809, 488.0316, 570.2641, 579.506, 682.3475, 750.2831, 816.5393, 863.4142, 902.4479, 924.8545, 971.63, 1052.1626, 1061.3396, 1102.3402, 1158.6102, 1162.6304, 1200.6665, 1232.0632, 1272.6531, 1297.4291, 1306.3136, 1340.076, 1369.7281, 1401.3453, 1407.8934, 1415.1798, 1486.4735, 1495.8764, 1500.4577, 1513.0275, 1664.7935, 3018.8867, 3026.4923, 3030.1916, 3043.1695, 3067.715, 3081.822, 3100.7601, 3104.2488, 3490.414, 3572.9244 ]
CCCC(N)C(F)(F)F
InChI=1S/C5H10F3N/c1-2-3-4(9)5(6,7)8/h4H,2-3,9H2,1H3
2.87684
0.85625
0.77258
0.9789
64.74
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0.0791
0.3355
1,519.3915
0.155011
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36.09
CCCC(N)C(F)(F)F
1.6761
0.621573
-0.076401
3.111305
0
0
0
0
0
0
0
0
8
0
0
0
18
[ "C", "C", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CCCC(O)C(F)(F)F
InChI=1S/C5H9F3O/c1-2-3-4(9)5(6,7)8/h4,9H,2-3H2,1H3
2.95651
0.8572
0.77653
1.8425
61.31
-0.2889
0.0699
0.3588
1,498.1906
0.142131
-570.60397
-570.594014
-570.59307
-570.639694
35.336
CCCC(O)C(F)(F)F
1.7097
0.621808
0.171655
2.913116
0
0
0
0
0
0
0
0
8
0
0
0
19
[ "C", "C", "N", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0350638292, 1.5612502025, -0.0024912831 ], [ -0.075514637, 0.0394701683, -0.0324848681 ], [ 0.6993271498, -0.5062426377, -1.1422702476 ], [ 0.7058964063, -1.9566252534, -1.2580666011 ], [ -0.5965926889, -2.5937273403, -1.7710881816 ], [ 1.8797902656, -2.3432566934, -2.1589306427 ], [ 3.0533276582, -1.9561146784, -1.6559166487 ], [ 1.9380387094, -3.6750773349, -2.3365139795 ], [ 1.7545459652, -1.7832232569, -3.3781045397 ], [ 1.0815021703, 1.8693705238, 0.071977733 ], [ -0.3835999438, 2.0035854217, -0.9139209578 ], [ -0.5157677077, 1.9730819378, 0.8481193771 ], [ 0.3352847537, -0.3785877916, 0.8954665787 ], [ -1.1421314953, -0.2477596228, -0.0575897071 ], [ 0.3978044411, -0.0946008236, -2.0200515363 ], [ 0.9483967973, -2.3658298349, -0.2700811289 ], [ -1.4312272819, -2.3201436199, -1.1213539098 ], [ -0.8183746815, -2.2433732803, -2.7842872288 ], [ -0.52472838, -3.683725266, -1.795366898 ] ]
[ -0.388285, -0.108686, -0.292695, -0.100181, -0.415435, 0.29171, -0.067711, -0.086566, -0.095827, 0.132031, 0.114094, 0.117066, 0.106652, 0.082219, 0.217959, 0.107434, 0.125071, 0.126756, 0.134395 ]
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CCNC(C)C(F)(F)F
InChI=1S/C5H10F3N/c1-3-9-4(2)5(6,7)8/h4,9H,3H2,1-2H3
2.74121
0.92007
0.81376
2.6174
65.35
-0.2313
0.0783
0.3097
1,463.3392
0.154164
-550.718005
-550.707825
-550.706881
-550.754092
36.104
CCNC(C)C(F)(F)F
1.5467
0.614738
-0.414569
3.046373
0
0
0
0
0
0
0
0
8
0
0
0
18
[ "C", "C", "O", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1005424893, 1.4938184208, -0.1275627738 ], [ 0.5303214412, 0.0400105895, -0.0428472055 ], [ 0.2314132174, -0.5769629859, -1.2927979539 ], [ 0.4364789057, -1.9672604719, -1.3629315994 ], [ -0.5690710736, -2.5544602707, -2.3477180919 ], [ 1.8734474831, -2.2721209244, -1.8087433475 ], [ 2.7795288426, -1.745960886, -0.96660708 ], [ 2.0844565452, -3.5997363642, -1.8410966253 ], [ 2.1309133157, -1.787735768, -3.0276060653 ], [ 0.6440530732, 2.0084418078, -0.9248202014 ], [ -0.9699513456, 1.5687446389, -0.3382417546 ], [ 0.3071744523, 2.0040424132, 0.8179118713 ], [ 1.6012079193, -0.0361427751, 0.1791556691 ], [ -0.0139914323, -0.4797083407, 0.7621130109 ], [ 0.3198286698, -2.4348023131, -0.3734065554 ], [ -1.5813937695, -2.3789523444, -1.978494796 ], [ -0.4625377014, -2.0678423359, -3.3200633285 ], [ -0.4138339624, -3.6288060199, -2.4696146328 ] ]
[ -0.383742, -0.050544, -0.255979, -0.01277, -0.410214, 0.275605, -0.080448, -0.080052, -0.072439, 0.132165, 0.126015, 0.117689, 0.108924, 0.090052, 0.091279, 0.128122, 0.143951, 0.132386 ]
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CCOC(C)C(F)(F)F
InChI=1S/C5H9F3O/c1-3-9-4(2)5(6,7)8/h4H,3H2,1-2H3
2.55111
1.05609
0.89859
1.9845
62.17
-0.2676
0.0833
0.351
1,345.0493
0.14147
-570.598584
-570.588525
-570.587581
-570.634847
35.186
CCOC(C)C(F)(F)F
1.9737
0.572338
-0.354949
3.05767
0
0
0
0
0
0
0
0
8
0
0
0