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
3
29
harmonic_oscillator_frequencies
sequencelengths
3
150
smiles
stringlengths
1
28
inchi
stringlengths
17
86
A
float64
0
620k
B
float64
0.34
438
C
float64
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283
mu
float64
0
29.6
alpha
float64
6.31
197
homo
float64
-0.43
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lumo
float64
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0.19
gap
float64
0.02
0.62
r2
float64
19
3.37k
zpve
float64
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0.27
u0
float64
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u
float64
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h
float64
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g
float64
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cv
float64
6
47
canonical_smiles
stringlengths
1
34
logP
float64
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3.76
qed
float64
0.12
0.67
np_score
float64
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4.19
sa_score
float64
1
7.88
ring_count
int64
0
8
R3
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0
3
R4
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0
6
R5
int64
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5
R6
int64
0
4
R7
int64
0
4
R8
int64
0
2
R9
int64
0
1
single_bond
int64
0
13
double_bond
int64
0
4
triple_bond
int64
0
4
aromatic_bond
int64
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10
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[ "C", "C", "C", "N", "C", "N", "H", "H", "H", "H", "H", "H" ]
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CC1(CN1)C#N
InChI=1S/C4H6N2/c1-4(2-5)3-6-4/h6H,3H2,1H3
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CC1(C#N)CN1
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CC1(CO1)C#C
InChI=1S/C5H6O/c1-3-5(2)4-6-5/h1H,4H2,2H3
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C#CC1(C)CO1
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CC1(CO1)C#N
InChI=1S/C4H5NO/c1-4(2-5)3-6-4/h3H2,1H3
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CC1(C#N)CO1
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NC1(CC1)C#N
InChI=1S/C4H6N2/c5-3-4(6)1-2-4/h1-2,6H2
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N#CC1(N)CC1
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OC1(CC1)C#C
InChI=1S/C5H6O/c1-2-5(6)3-4-5/h1,6H,3-4H2
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C#CC1(O)CC1
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OC1(CC1)C#N
InChI=1S/C4H5NO/c5-3-4(6)1-2-4/h6H,1-2H2
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N#CC1(O)CC1
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CC1(CC1)C=O
InChI=1S/C5H8O/c1-5(4-6)2-3-5/h4H,2-3H2,1H3
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CC1(C=O)CC1
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CC1(CN1)C=O
InChI=1S/C4H7NO/c1-4(3-6)2-5-4/h3,5H,2H2,1H3
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CC1(C=O)CN1
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CC1(CO1)C=O
InChI=1S/C4H6O2/c1-4(2-5)3-6-4/h2H,3H2,1H3
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CC1(C=O)CO1
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OC1(CC1)C=O
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CC1(CO)CC1
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CC1(CO)CN1
InChI=1S/C4H9NO/c1-4(3-6)2-5-4/h5-6H,2-3H2,1H3
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CC1(CO)CO1
InChI=1S/C4H8O2/c1-4(2-5)3-6-4/h5H,2-3H2,1H3
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CCC1(C)CC1
InChI=1S/C6H12/c1-3-6(2)4-5-6/h3-5H2,1-2H3
5.14779
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CCC1(C)CC1
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CCC1(C)CO1
InChI=1S/C5H10O/c1-3-5(2)4-6-5/h3-4H2,1-2H3
5.34711
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CCC1(C)CO1
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CCC1(O)CC1
InChI=1S/C5H10O/c1-2-5(6)3-4-5/h6H,2-4H2,1H3
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COC1(C)CC1
InChI=1S/C5H10O/c1-5(6-2)3-4-5/h3-4H2,1-2H3
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CC1CCCC1
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CC1OCCO1
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OC1CCCC1
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OC1CCOC1
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CC1C(C)C1C
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