Datasets:
Q-bert
/
test-dataset

Dataset card Data Studio Files Community
1
Unnamed: 0
int64
MaxAbsEStateIndex
float64
MaxEStateIndex
float64
MinAbsEStateIndex
float64
MinEStateIndex
float64
qed
float64
MolWt
float64
HeavyAtomMolWt
float64
ExactMolWt
float64
NumValenceElectrons
int64
NumRadicalElectrons
int64
MaxPartialCharge
float64
MinPartialCharge
float64
MaxAbsPartialCharge
float64
MinAbsPartialCharge
float64
FpDensityMorgan1
float64
FpDensityMorgan2
float64
FpDensityMorgan3
float64
BCUT2D_MWHI
float64
BCUT2D_MWLOW
float64
BCUT2D_CHGHI
float64
BCUT2D_CHGLO
float64
BCUT2D_LOGPHI
float64
BCUT2D_LOGPLOW
float64
BCUT2D_MRHI
float64
BCUT2D_MRLOW
float64
AvgIpc
float64
BalabanJ
float64
BertzCT
float64
Chi0
float64
Chi0n
float64
Chi0v
float64
Chi1
float64
Chi1n
float64
Chi1v
float64
Chi2n
float64
Chi2v
float64
Chi3n
float64
Chi3v
float64
Chi4n
float64
Chi4v
float64
HallKierAlpha
float64
Ipc
float64
Kappa1
float64
Kappa2
float64
Kappa3
float64
LabuteASA
float64
PEOE_VSA1
float64
PEOE_VSA10
float64
PEOE_VSA11
float64
PEOE_VSA12
float64
PEOE_VSA13
float64
PEOE_VSA14
float64
PEOE_VSA2
float64
PEOE_VSA3
float64
PEOE_VSA4
float64
PEOE_VSA5
float64
PEOE_VSA6
float64
PEOE_VSA7
float64
PEOE_VSA8
float64
PEOE_VSA9
float64
SMR_VSA1
float64
SMR_VSA10
float64
SMR_VSA2
float64
SMR_VSA3
float64
SMR_VSA4
float64
SMR_VSA5
float64
SMR_VSA6
float64
SMR_VSA7
float64
SMR_VSA8
float64
SMR_VSA9
float64
SlogP_VSA1
float64
SlogP_VSA10
float64
SlogP_VSA11
float64
SlogP_VSA12
float64
SlogP_VSA2
float64
SlogP_VSA3
float64
SlogP_VSA4
float64
SlogP_VSA5
float64
SlogP_VSA6
float64
SlogP_VSA7
float64
SlogP_VSA8
float64
SlogP_VSA9
float64
TPSA
float64
EState_VSA1
float64
EState_VSA10
float64
EState_VSA11
float64
EState_VSA2
float64
EState_VSA3
float64
EState_VSA4
float64
EState_VSA5
float64
EState_VSA6
float64
EState_VSA7
float64
EState_VSA8
float64
EState_VSA9
float64
VSA_EState1
float64
VSA_EState10
float64
VSA_EState2
float64
VSA_EState3
float64
VSA_EState4
float64
VSA_EState5
float64
VSA_EState6
float64
VSA_EState7
float64
VSA_EState8
float64
VSA_EState9
float64
FractionCSP3
float64
HeavyAtomCount
int64
NHOHCount
int64
NOCount
int64
NumAliphaticCarbocycles
int64
NumAliphaticHeterocycles
int64
NumAliphaticRings
int64
NumAromaticCarbocycles
int64
NumAromaticHeterocycles
int64
NumAromaticRings
int64
NumHAcceptors
int64
NumHDonors
int64
NumHeteroatoms
int64
NumRotatableBonds
int64
NumSaturatedCarbocycles
int64
NumSaturatedHeterocycles
int64
NumSaturatedRings
int64
RingCount
int64
MolLogP
float64
MolMR
float64
fr_Al_COO
int64
fr_Al_OH
int64
fr_Al_OH_noTert
int64
fr_ArN
int64
fr_Ar_COO
int64
fr_Ar_N
int64
fr_Ar_NH
int64
fr_Ar_OH
int64
fr_COO
int64
fr_COO2
int64
fr_C_O
int64
fr_C_O_noCOO
int64
fr_C_S
int64
fr_HOCCN
int64
fr_Imine
int64
fr_NH0
int64
fr_NH1
int64
fr_NH2
int64
fr_N_O
int64
fr_Ndealkylation1
int64
fr_Ndealkylation2
int64
fr_Nhpyrrole
int64
fr_SH
int64
fr_aldehyde
int64
fr_alkyl_carbamate
int64
fr_alkyl_halide
int64
fr_allylic_oxid
int64
fr_amide
int64
fr_amidine
int64
fr_aniline
int64
fr_aryl_methyl
int64
fr_azide
int64
fr_azo
int64
fr_barbitur
int64
fr_benzene
int64
fr_benzodiazepine
int64
fr_bicyclic
int64
fr_diazo
int64
fr_dihydropyridine
int64
fr_epoxide
int64
fr_ester
int64
fr_ether
int64
fr_furan
int64
fr_guanido
int64
fr_halogen
int64
fr_hdrzine
int64
fr_hdrzone
int64
fr_imidazole
int64
fr_imide
int64
fr_isocyan
int64
fr_isothiocyan
int64
fr_ketone
int64
fr_ketone_Topliss
int64
fr_lactam
int64
fr_lactone
int64
fr_methoxy
int64
fr_morpholine
int64
fr_nitrile
int64
fr_nitro
int64
fr_nitro_arom
int64
fr_nitro_arom_nonortho
int64
fr_nitroso
int64
fr_oxazole
int64
fr_oxime
int64
fr_para_hydroxylation
int64
fr_phenol
int64
fr_phenol_noOrthoHbond
int64
fr_phos_acid
int64
fr_phos_ester
int64
fr_piperdine
int64
fr_piperzine
int64
fr_priamide
int64
fr_prisulfonamd
int64
fr_pyridine
int64
fr_quatN
int64
fr_sulfide
int64
fr_sulfonamd
int64
fr_sulfone
int64
fr_term_acetylene
int64
fr_tetrazole
int64
fr_thiazole
int64
fr_thiocyan
int64
fr_thiophene
int64
fr_unbrch_alkane
int64
fr_urea
int64
SMILE
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CCOC(=O)C1=NN(C(=O)C2=C(SC(=C21)Br)N)C3=CC=C(C=C3)C
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C1C(COCO1)([N+](=O)[O-])Br
1,806
10.514537
10.514537
0.411458
-0.464074
0.734488
201.023
195.983
199.958525
52
0
0.249803
-0.36555
0.36555
0.249803
1.6
2.3
2.7
79.918731
10.270884
1.98267
-1.921961
2.077215
-2.103065
9.102984
0.099965
1.875714
3.069899
261.679658
7.560478
5.042827
6.628824
4.698377
2.60288
3.395878
1.756085
2.67176
0.989395
1.423065
0.546612
0.911451
-0.9
178.192787
7.20989
2.788887
1.539485
66.384954
5.733667
0
0
5.90718
0
0
9.778516
0
0
0
0
21.996311
16.866407
5.563451
4.794537
21.837124
0
4.983979
5.733667
0
0
28.496225
0
0
5.733667
0
0
15.929944
10.891158
0
0
10.357989
22.932774
0
0
0
55.98
5.90718
4.794537
0
0
5.563451
4.47272
6.196844
12.263211
0
20.913922
5.733667
0.753519
3.160139
14.272292
0
5.394329
-0.464074
1.62037
3.013426
0
0
0
10
2
3
0
0
0
0
1
1
2
1
4
1
0
0
0
1
0.943
40.4549
0
0
0
0
0
1
0
0
0
0
1
1
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
C1=C(C=NC=C1Br)C(=O)N
1,807
11.022986
11.022986
0.405742
-0.405742
0.687834
203.245
190.141
203.105862
78
0
0.24822
-0.365599
0.365599
0.24822
1.4
2.2
2.866667
16.146271
10.073599
2.058382
-1.981976
2.193963
-2.100857
5.973359
0.10002
2.612881
2.558725
501.502385
10.836499
8.286563
8.286563
7.219545
4.819985
4.819985
3.477202
3.477202
2.465616
2.465616
1.694015
1.694015
-1.81
3,765.161603
9.733912
3.744478
1.712118
87.258358
16.451313
0
0
5.90718
0
0
4.794537
0
0
0
0
36.728131
22.66322
0
4.794537
16.810105
0
4.983979
11.467335
6.420822
6.544756
35.522848
0
0
11.467335
0
0
0
17.435915
6.420822
0
15.92144
24.395945
0
10.902925
0
84.9
5.90718
4.794537
0
0
12.108208
22.887198
0
12.132734
12.263211
4.983979
11.467335
0
0
14.154426
1.024769
13.379064
-0.405742
5.37698
2.712813
0.591024
0
0.181818
15
5
4
0
0
0
1
1
2
2
3
4
3
0
0
0
2
0.768
59.575
0
0
0
0
0
1
1
0
0
0
1
1
0
0
0
0
1
2
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN
1,808
11.540385
11.540385
0.01972
-1.234375
0.569911
261.665
249.569
261.051634
94
0
0.351213
-0.387469
0.387469
0.351213
1.529412
2.235294
2.764706
35.495663
10.136564
2.430692
-2.162357
2.282866
-2.353174
6.178423
-0.034179
2.565407
2.319695
465.799343
12.576986
8.731874
9.487803
8.040913
4.965338
5.49986
3.742837
4.051444
2.61497
2.919133
1.705987
1.961277
-1.15
7,816.794256
12.310689
4.612891
2.140008
101.406242
20.683585
24.129762
6.227901
0
0
5.689743
4.5671
4.794537
4.983979
11.60094
0
6.066367
6.196844
5.880003
14.949918
17.418803
0
9.551078
0
24.5398
11.613671
22.747491
0
0
11.423411
5.817863
0
11.60094
43.956036
4.736863
0
6.227901
17.057748
0
0
0
110.6
30.229544
15.007592
0
11.697866
0
4.5671
12.263211
0
0
4.983979
22.07147
6.35833
5.566644
15.048337
19.368531
4.687301
0.096738
1.400678
-2.748781
0
0
0.555556
17
4
7
0
1
1
0
1
1
7
3
8
2
0
1
1
2
-1.3165
59.553
0
2
2
1
0
2
0
0
0
0
0
0
0
0
0
2
0
1
0
0
0
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CCl)O)O
1,809
10.333796
10.333796
1.030278
-2.288611
0.414339
190.107
184.059
190.01245
74
0
0.180463
-0.547211
0.547211
0.180463
1.153846
1.615385
1.923077
16.413473
10.086772
2.202699
-2.170914
1.983123
-2.452904
6.312752
-0.318239
2.018378
4.147143
233.137266
10.593858
6.297476
6.297476
5.857948
3.170829
3.170829
2.245979
2.245979
1.228159
1.228159
0.541996
0.541996
-1.47
442.02479
11.53
4.529841
3.629069
72.225463
30.015184
12.073272
5.783245
0
0
0
4.794537
0
0
0
0
0
6.420822
12.073272
34.809721
17.721856
0
0
0
18.628754
0
0
0
0
10.213055
0
0
0
40.142843
14.383612
0
6.420822
0
0
0
0
137.79
36.35061
24.596666
0
0
0
0
0
0
0
0
10.213055
0
0
30.041197
36.980057
0
-5.531439
0
-5.323148
0
0
0.5
13
2
7
0
0
0
0
0
0
7
2
7
5
0
0
0
0
-4.8328
31.6516
2
2
2
0
0
0
0
0
2
2
3
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C(C(C(C(=O)[O-])O)O)C(=O)C(=O)[O-]
1,810
12.962852
12.962852
0.057623
-0.533618
0.830091
338.359
320.215
338.115424
128
0
0.177112
-0.507822
0.507822
0.177112
1.16
1.96
2.76
16.504798
9.859019
2.352045
-2.322686
2.441865
-2.308244
6.045129
0.088636
2.550601
1.806097
910.542799
17.76722
13.945081
13.945081
11.854974
8.097385
8.097385
6.863863
6.863863
4.548077
4.548077
3.237986
3.237986
-2.95
479,920.998511
15.570313
5.275648
2.520736
144.683849
19.686781
35.20598
5.783245
0
0
0
4.794537
0
0
0
6.066367
44.198616
11.629819
17.044809
24.481318
11.859265
0
0
0
25.366431
6.606882
53.09821
0
22.998047
9.473726
0
22.998047
0
28.204233
0
0
41.250272
36.407855
0
6.07602
0
75.99
11.518957
15.007592
0
23.889151
28.189378
0
12.132734
18.199101
25.999515
0
9.473726
11.74338
0
12.962852
19.685348
1.161315
0.437724
7.756412
3.688406
3.981229
0
0.25
25
2
5
0
2
2
2
0
2
5
2
5
1
0
0
0
4
3.6409
92.5211
0
0
0
0
0
0
0
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
2
0
0
0
0
2
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC1(C=CC2=C(C=CC(=C2O1)C3COC4=C(C3=O)C=CC(=C4)O)O)C
1,811
11.605603
11.605603
0.022741
-5.39512
0.197422
507.182
491.054
506.995745
174
0
0.480704
-0.387389
0.480704
0.387389
1.096774
1.774194
2.387097
31.270321
10.128008
2.495578
-2.21546
2.575469
-2.348839
7.602484
-0.049721
3.132884
1.875611
1,098.784407
23.18987
14.920073
17.603355
14.168234
7.914345
12.470384
6.035803
10.057437
3.844541
6.514317
2.733856
4.878963
-1.36
3,844,089.586012
24.285736
8.532213
5.910899
171.218329
40.044116
30.15592
17.692941
0
0
23.468091
13.614594
28.64708
4.310631
0
0
0
0
12.934202
61.363719
40.449832
0
19.519035
0
24.5398
12.340549
12.65464
0
0
5.733667
5.817863
0
23.468091
74.011402
31.790134
0
6.227901
12.65464
0
11.163878
0
279.13
54.614774
33.481907
0
16.981741
0
17.22174
0
0
0
28.310061
20.257354
52.850535
0
56.527255
10.407143
5.822466
-0.022741
0
-4.49452
-0.989865
-15.850273
0.5
31
8
18
0
1
1
0
2
2
13
7
21
8
0
1
1
3
-1.629
95.4757
0
1
1
1
0
4
0
0
0
0
0
0
0
0
0
4
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
1,812
11.680134
11.680134
0.208662
-0.815829
0.625838
256.258
240.13
256.105922
100
0
0.32996
-0.393569
0.393569
0.32996
1.555556
2.277778
2.833333
16.54268
10.164966
2.345121
-2.144725
2.26616
-2.337429
5.043778
-0.045947
2.7028
2.349478
534.970489
13.284093
9.997107
9.997107
8.562081
5.851498
5.851498
4.289247
4.289247
3.116812
3.116812
2.043072
2.043072
-1.44
13,649.139598
13.002609
5.049061
2.241472
102.654491
14.949918
12.331868
0
0
5.559267
5.689743
14.345615
4.794537
0
0
6.923737
6.420822
18.181117
12.710848
14.949918
0
0
9.551078
0
38.201214
6.606882
32.59838
0
0
11.24901
0
0
0
38.578948
11.157685
0
25.135911
15.785918
0
0
0
104.55
29.684844
14.695602
0
13.027704
11.984273
0
10.763943
6.923737
0
4.983979
9.84339
6.619137
0
25.314642
18.605452
-0.510063
0
0
-0.02587
1.496701
0
0.636364
18
3
7
0
1
1
0
1
1
6
3
7
3
0
1
1
2
-1.2603
62.3203
0
2
2
0
0
2
1
0
0
0
0
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
1,813
13.402677
13.402677
0.042654
-4.532086
0.376569
417.286
400.15
417.073729
152
0
0.527025
-0.404135
0.527025
0.404135
1.357143
2.035714
2.714286
31.204695
10.169696
2.376714
-2.180884
2.444422
-2.336199
7.473896
-0.044948
2.987693
1.627984
1,007.580974
20.474327
14.226675
15.121102
13.142668
8.014156
9.509601
6.000463
7.378348
3.941554
4.858453
2.566425
3.342567
-2.5
1,543,884.554626
20.239835
7.856075
4.664984
156.263828
20.100805
18.081379
0
5.817221
5.559267
13.512441
23.762774
9.359585
4.390415
0
0
24.265468
12.108208
18.907692
32.73976
13.510083
0
9.551078
0
24.856656
12.340549
57.117617
0
5.749512
21.506425
10.077801
5.749512
7.822697
38.365832
13.825658
5.817221
12.648723
40.051386
0
0
0
166.1
49.931644
28.544477
0
12.170333
11.88423
4.5671
24.265468
4.983979
0
0
19.518025
41.270801
0
34.402232
10.040479
3.834007
-1.15721
5.667605
-2.846268
-0.540672
-4.532086
0.333333
28
5
11
0
1
1
1
1
2
9
4
13
6
0
1
1
3
0.1023
93.0742
0
1
1
1
0
2
1
0
0
0
0
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OC3=CC=C(C=C3)N)O
1,814
13.162031
13.162031
0.138318
-4.727434
0.484616
326.173
314.077
326.03153
118
0
0.469171
-0.390147
0.469171
0.390147
1.52381
2.190476
2.809524
31.204462
10.169697
2.367094
-2.158023
2.375251
-2.336047
7.458296
-0.045335
2.715744
2.140956
681.060604
15.784093
10.378889
11.273316
9.670522
5.717415
7.247712
4.362161
5.601514
2.845715
3.331135
1.881085
2.2222
-1.36
37,537.018654
16.018207
5.793888
3.844516
115.547532
19.630214
12.331868
0
5.817221
5.559267
13.512441
18.869363
9.359585
4.390415
0
0
0
6.420822
18.907692
33.109424
7.822697
0
9.551078
0
24.856656
6.606882
32.852149
0
0
11.24901
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COC1=CC2=C(C=C1)NC=C2CCN
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CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O
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CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O
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CC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)OC3=CC=CC=C3
1,835
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CC1=CC2=C(C=C1)NC=C2CCN(C)C
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CC1=CN(C(=O)N=C1N)C2(C(C(C(O2)(C)CO)(C)O)(C)O)C
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C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N
1,838
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188.1
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C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=O
1,839
9.953116
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C(C(C(C(C(C=O)O)O)O)S)O
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C1=CC2=C(C=C1Cl)NC(=CC2=O)C(=O)O
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CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C
1,884
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CC1(C2CC(=O)C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
1,885
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CC1(CCCC2(C1C(C(C3(C2C(=O)CC(O3)(C)C=C)C)O)O)C)C
1,886
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CC1(CCCC2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)O)O)C)C
1,887
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C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
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C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3
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C1=CC(=O)C=C2C1=CC=C(O2)O
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CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO
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