Datasets:
yairschiff
/
qm9

Dataset card Viewer Files Community
1
num_atoms
int64
3
29
atomic_symbols
sequencelengths
3
29
pos
sequencelengths
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29
charges
sequencelengths
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29
harmonic_oscillator_frequencies
sequencelengths
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smiles
stringlengths
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28
inchi
stringlengths
17
86
A
float64
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B
float64
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C
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alpha
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r2
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zpve
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u0
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g
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cv
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canonical_smiles
stringlengths
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logP
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np_score
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sa_score
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[ "F", "C", "F", "F", "C", "N", "C", "C", "O", "H", "H", "H", "H" ]
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FC(F)(F)C1OCC1=O
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FC(F)(F)C1CCC=C1
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FC(F)(F)C1CNC=N1
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FC(F)(F)C1NCC=C1
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FC(F)(F)C1CCCN1
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FC(F)(F)C1CCCO1
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FC(F)(F)C1CCOC1
InChI=1S/C5H7F3O/c6-5(7,8)4-1-2-9-3-4/h4H,1-3H2
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FC(F)(F)C1COCO1
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FC(F)(F)C1OCCO1
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CC1(CC(F)(F)F)CO1
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OC1(CC(F)(F)F)CC1
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FC(F)(F)CC1CCC1
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FC(F)(F)CC1CCO1
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FC(F)(F)CC1COC1
InChI=1S/C5H7F3O/c6-5(7,8)1-4-2-9-3-4/h4H,1-3H2
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FC(F)(F)CN1CCC1
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FC(F)(F)CCC1CC1
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FC(F)(F)CCC1CO1
InChI=1S/C5H7F3O/c6-5(7,8)2-1-4-3-9-4/h4H,1-3H2
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FC(F)(F)CCN1CC1
InChI=1S/C5H8F3N/c6-5(7,8)1-2-9-3-4-9/h1-4H2
3.95361
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FC(F)(F)CCN1CC1
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FC(F)(F)CNC1CC1
InChI=1S/C5H8F3N/c6-5(7,8)3-9-4-1-2-4/h4,9H,1-3H2
3.6887
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FC(F)(F)CNC1CC1
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FC(F)(F)COC1CC1
InChI=1S/C5H7F3O/c6-5(7,8)3-9-4-1-2-4/h4H,1-3H2
3.4085
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FC(F)(F)CCCC#C
InChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h1H,3-5H2
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C#CCCCC(F)(F)F
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FC(F)(F)CCCC#N
InChI=1S/C5H6F3N/c6-5(7,8)3-1-2-4-9/h1-3H2
4.34133
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FC(F)(F)CNCC#C
InChI=1S/C5H6F3N/c1-2-3-9-4-5(6,7)8/h1,9H,3-4H2
3.30275
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FC(F)(F)CNCC#N
InChI=1S/C4H5F3N2/c5-4(6,7)3-9-2-1-8/h9H,2-3H2
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FC(F)(F)COCC#C
InChI=1S/C5H5F3O/c1-2-3-9-4-5(6,7)8/h1H,3-4H2
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FC(F)(F)COCC#N
InChI=1S/C4H4F3NO/c5-4(6,7)3-9-2-1-8/h2-3H2
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FC(F)(F)CCCC=O
InChI=1S/C5H7F3O/c6-5(7,8)3-1-2-4-9/h4H,1-3H2
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FC(F)(F)CCNC=O
InChI=1S/C4H6F3NO/c5-4(6,7)1-2-8-3-9/h3H,1-2H2,(H,8,9)
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FC(F)(F)CCOC=N
InChI=1S/C4H6F3NO/c5-4(6,7)1-2-9-3-8/h3,8H,1-2H2
4.80112
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FC(F)(F)CCOC=O
InChI=1S/C4H5F3O2/c5-4(6,7)1-2-9-3-8/h3H,1-2H2
4.42732
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FC(F)(F)CNCC=O
InChI=1S/C4H6F3NO/c5-4(6,7)3-8-1-2-9/h2,8H,1,3H2
3.62808
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FC(F)(F)COCC=O
InChI=1S/C4H5F3O2/c5-4(6,7)3-9-2-1-8/h1H,2-3H2
4.63553
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CC(C)C#CC(F)(F)F
InChI=1S/C6H7F3/c1-5(2)3-4-6(7,8)9/h5H,1-2H3
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CC(C)C#CC(F)(F)F
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CC(O)C#CC(F)(F)F
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3.39328
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CC(O)C#CC(F)(F)F
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CC(C)C(=O)C(F)(F)F
InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3
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CC(C)C(=O)C(F)(F)F
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CC(O)C(=O)C(F)(F)F
InChI=1S/C4H5F3O2/c1-2(8)3(9)4(5,6)7/h2,8H,1H3
2.57501
1.24399
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1.2649
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32.103
CC(O)C(=O)C(F)(F)F
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CN(C)C(=N)C(F)(F)F
InChI=1S/C4H7F3N2/c1-9(2)3(8)4(5,6)7/h8H,1-2H3
2.54766
1.33781
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CN(C)C(=N)C(F)(F)F
1.08757
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CN(C)C(=O)C(F)(F)F
InChI=1S/C4H6F3NO/c1-8(2)3(9)4(5,6)7/h1-2H3
2.5602
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CN(C)C(=O)C(F)(F)F
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CC(C)C(C)C(F)(F)F
InChI=1S/C6H11F3/c1-4(2)5(3)6(7,8)9/h4-5H,1-3H3
2.29293
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CC(C)C(C)C(F)(F)F
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CC(C)C(N)C(F)(F)F
InChI=1S/C5H10F3N/c1-3(2)4(9)5(6,7)8/h3-4H,9H2,1-2H3
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CC(C)C(N)C(F)(F)F
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CC(C)C(O)C(F)(F)F
InChI=1S/C5H9F3O/c1-3(2)4(9)5(6,7)8/h3-4,9H,1-2H3
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CC(C)C(O)C(F)(F)F
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CC(N(C)C)C(F)(F)F
InChI=1S/C5H10F3N/c1-4(9(2)3)5(6,7)8/h4H,1-3H3
2.37834
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CC(N(C)C)C(F)(F)F
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CC(O)C(C)C(F)(F)F
InChI=1S/C5H9F3O/c1-3(4(2)9)5(6,7)8/h3-4,9H,1-2H3
2.34458
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CC(O)C(C)C(F)(F)F
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CC(O)C(N)C(F)(F)F
InChI=1S/C4H8F3NO/c1-2(9)3(8)4(5,6)7/h2-3,9H,8H2,1H3
2.37934
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CC(O)C(N)C(F)(F)F
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CC(O)C(O)C(F)(F)F
InChI=1S/C4H7F3O2/c1-2(8)3(9)4(5,6)7/h2-3,8-9H,1H3
2.41719
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CC(O)C(O)C(F)(F)F
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CC(C)CCC(F)(F)F
InChI=1S/C6H11F3/c1-5(2)3-4-6(7,8)9/h5H,3-4H2,1-2H3
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CC(C)CCC(F)(F)F
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CC(C)OCC(F)(F)F
InChI=1S/C5H9F3O/c1-4(2)9-3-5(6,7)8/h4H,3H2,1-2H3
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CC(O)CCC(F)(F)F
InChI=1S/C5H9F3O/c1-4(9)2-3-5(6,7)8/h4,9H,2-3H2,1H3
3.3001
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NC(C1CC1)C(F)(F)F
InChI=1S/C5H8F3N/c6-5(7,8)4(9)3-1-2-3/h3-4H,1-2,9H2
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NC(C1CC1)C(F)(F)F
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NC(C1CN1)C(F)(F)F
InChI=1S/C4H7F3N2/c5-4(6,7)3(8)2-1-9-2/h2-3,9H,1,8H2
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NC(C1CN1)C(F)(F)F
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NC(C1CO1)C(F)(F)F
InChI=1S/C4H6F3NO/c5-4(6,7)3(8)2-1-9-2/h2-3H,1,8H2
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OC(C1CC1)C(F)(F)F
InChI=1S/C5H7F3O/c6-5(7,8)4(9)3-1-2-3/h3-4,9H,1-2H2
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OC(CC(F)(F)F)C#C
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OC(CC(F)(F)F)C#N
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CC(CC(F)(F)F)C#C
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CC1C(N1C)C(F)(F)F
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CC1C(O)C1C(F)(F)F
InChI=1S/C5H7F3O/c1-2-3(4(2)9)5(6,7)8/h2-4,9H,1H3
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OC1CC(C1)C(F)(F)F
InChI=1S/C5H7F3O/c6-5(7,8)3-1-4(9)2-3/h3-4,9H,1-2H2
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CC1CC(C1)C(F)(F)F
InChI=1S/C6H9F3/c1-4-2-5(3-4)6(7,8)9/h4-5H,2-3H2,1H3
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CC1CC(N1)C(F)(F)F
InChI=1S/C5H8F3N/c1-3-2-4(9-3)5(6,7)8/h3-4,9H,2H2,1H3
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CC1CC(O1)C(F)(F)F
InChI=1S/C5H7F3O/c1-3-2-4(9-3)5(6,7)8/h3-4H,2H2,1H3
3.60417
1.02716
0.96984
2.7734
57.78
-0.2666
0.0705
0.3371
1,226.7902
0.119934
-569.385403
-569.376864
-569.37592
-569.419477
30.807
CC1CC(C(F)(F)F)O1
1.7261
0.497458
0.508512
3.604342
1
0
1
0
0
0
0
0
9
0
0
0