Datasets:
yairschiff
/
qm9

Dataset card Data Studio Files
xet
Community
1
num_atoms
int64
3
29
atomic_symbols
listlengths
3
29
pos
listlengths
3
29
charges
listlengths
3
29
harmonic_oscillator_frequencies
listlengths
3
150
smiles
stringlengths
1
28
inchi
stringlengths
17
86
A
float64
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620k
B
float64
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438
C
float64
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283
mu
float64
0
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alpha
float64
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197
homo
float64
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gap
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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
float64
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47
canonical_smiles
stringlengths
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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
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R3
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R4
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R9
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single_bond
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double_bond
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triple_bond
int64
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aromatic_bond
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CC1CC1O
InChI=1S/C4H8O/c1-3-2-4(3)5/h3-5H,2H2,1H3
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CC1CC1O
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CC1CN1C
InChI=1S/C4H9N/c1-4-3-5(4)2/h4H,3H2,1-2H3
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CC1CN1C
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CC1OC1C
InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3
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CC1OC1C
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OC1CC1O
InChI=1S/C3H6O2/c4-2-1-3(2)5/h2-5H,1H2
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OC1CC1O
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C1C2CC1C2
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2
7.20812
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C1C2CC1C2
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C1C2CC1O2
InChI=1S/C4H6O/c1-3-2-4(1)5-3/h3-4H,1-2H2
7.76429
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C1C2CC1O2
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C#CCC#C
InChI=1S/C5H4/c1-3-5-4-2/h1-2H,5H2
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C#CCC#N
InChI=1S/C4H3N/c1-2-3-4-5/h1H,3H2
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N#CCC#N
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2
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O=CCC#C
InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2
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C#CCC=O
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CCCC#N
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COCC#C
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COCC#N
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OCCC#C
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OCCC#N
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CCCC=O
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CCNC=O
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OCC1CC1
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OCC1CN1
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OCC1CO1
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C1CN=CO1
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C1OCC=C1
InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2
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C1CCCC1
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
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C1CCOC1
InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
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C1COCO1
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C1C2CCC12
InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2
9.13872
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C1C2COC12
InChI=1S/C4H6O/c1-3-2-5-4(1)3/h3-4H,1-2H2
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C1OC2CC12
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C1CC2OC12
InChI=1S/C4H6O/c1-2-4-3(1)5-4/h3-4H,1-2H2
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N1C=CC=N1
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
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N1C=CN=N1
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
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N1C=NC=N1
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
10.29348
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c1nc[nH]n1
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N1C=NN=C1
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
10.04746
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c1nnc[nH]1
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N1N=CC=N1
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
10.3093
9.81117
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c1cn[nH]n1
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O1C=CC=N1
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
9.8405
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c1cnoc1
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O1C=CN=N1
InChI=1S/C2H2N2O/c1-2-5-4-3-1/h1-2H
10.42602
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O1C=NC=N1
InChI=1S/C2H2N2O/c1-3-2-5-4-1/h1-2H
10.39572
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c1ncon1
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O1C=NN=C1
InChI=1S/C2H2N2O/c1-3-4-2-5-1/h1-2H
10.38235
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O1C=NN=N1
InChI=1S/CHN3O/c1-2-3-4-5-1/h1H
10.78306
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c1nnno1
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O1N=CC=N1
InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H
10.52537
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O1N=CN=N1
InChI=1S/CHN3O/c1-2-4-5-3-1/h1H
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O1N=NN=N1
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11.4029
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CC(=NO)C#C
InChI=1S/C4H5NO/c1-3-4(2)5-6/h1,6H,2H3
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C#CC(C)=NO
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CC(CO)=NO
InChI=1S/C3H7NO2/c1-3(2-5)4-6/h5-6H,2H2,1H3
5.71908
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CCC(C)=NO
InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3
6.7828
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ON=C1CNC1
InChI=1S/C3H6N2O/c6-5-3-1-4-2-3/h4,6H,1-2H2
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ON=C1COC1
InChI=1S/C3H5NO2/c5-4-3-1-6-2-3/h5H,1-2H2
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FC(F)(F)F
InChI=1S/CF4/c2-1(3,4)5
5.71326
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N=C1NC=CO1
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N=C1OC=CO1
InChI=1S/C3H3NO2/c4-3-5-1-2-6-3/h1-2,4H
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O=C1NC=CN1
InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
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