Datasets:
yairschiff
/
qm9

Dataset card Viewer Files Community
1
num_atoms
int64
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29
atomic_symbols
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pos
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charges
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smiles
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CC1CC1(C)C
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CC1CC1(C)O
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CC1OC1(C)C
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CN1CC1(C)C
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CC1CC(=N)O1
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CC1CC(=O)C1
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CC1CC(=O)N1
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CN1CC(O)C1
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OC1CC(O)C1
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CC(CO)C#C
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CC(CO)C#N
InChI=1S/C4H7NO/c1-4(2-5)3-6/h4,6H,3H2,1H3
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CC(C#N)CO
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CCC(C)C#C
InChI=1S/C6H10/c1-4-6(3)5-2/h1,6H,5H2,2-3H3
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CCC(C)C#N
InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3
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CCC(C)C#N
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CCC(N)C#N
InChI=1S/C4H8N2/c1-2-4(6)3-5/h4H,2,6H2,1H3
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CCC(N)C#N
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CCC(O)C#C
InChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3
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C#CC(O)CC
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CCC(O)C#N
InChI=1S/C4H7NO/c1-2-4(6)3-5/h4,6H,2H2,1H3
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CCC(O)C#N
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CNC(C)C#N
InChI=1S/C4H8N2/c1-4(3-5)6-2/h4,6H,1-2H3
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CNC(C)C#N
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COC(C)C#C
InChI=1S/C5H8O/c1-4-5(2)6-3/h1,5H,2-3H3
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COC(C)C#N
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COC(C)C#N
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NC(CO)C#N
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NCC(N)C#N
InChI=1S/C3H7N3/c4-1-3(6)2-5/h3H,1,4,6H2
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N#CC(N)CN
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NCC(O)C#N
InChI=1S/C3H6N2O/c4-1-3(6)2-5/h3,6H,1,4H2
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OCC(O)C#C
InChI=1S/C4H6O2/c1-2-4(6)3-5/h1,4-6H,3H2
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C#CC(O)CO
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OCC(O)C#N
InChI=1S/C3H5NO2/c4-1-3(6)2-5/h3,5-6H,2H2
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CC(CO)C=O
InChI=1S/C4H8O2/c1-4(2-5)3-6/h2,4,6H,3H2,1H3
5.49762
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CC(C=O)CO
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CCC(C)C=O
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
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CCC(O)C=O
InChI=1S/C4H8O2/c1-2-4(6)3-5/h3-4,6H,2H2,1H3
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CCN(C)C=O
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CCN(C)C=O
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COC(C)C=O
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OCC(O)C=O
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CC(CO)CO
InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
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CC(CO)CO
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CCC(C)CC
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
6.53322
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CCC(C)CC
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CCC(C)CO
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
6.83866
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CCC(C)CO
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CCC(C)OC
InChI=1S/C5H12O/c1-4-5(2)6-3/h5H,4H2,1-3H3
4.54162
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CCC(O)CC
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CCC(O)CO
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COC(C)CO
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OCC(O)CO
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CC1(CC1)C#C
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CC1(CC1)C#N
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CC1(CN1)C#C
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