Datasets:
Q-bert
/
test-dataset

Dataset card Data Studio Files
xet
 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
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CCOC(=O)CCCCCCCCCCCN(C)C(=O)COC(C)C(C)OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC
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CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C
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CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2
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CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
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CC(C)CC(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1
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CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C
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10.213055
0
0
20.728333
16.946667
-1.444444
-2.405093
0
1.25787
0
0
0.666667
11
2
4
1
0
1
0
0
0
2
2
5
2
1
0
1
1
0.3234
31.5556
2
0
0
0
0
0
0
0
2
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1CC(C1)(C(=O)O)C(=O)O.[Pt]
2,566
10.364167
10.364167
0.275463
-1.444444
0.547289
144.126
136.062
144.042259
56
0
0.320537
-0.480393
0.480393
0.320537
1.1
1.5
1.5
16.39187
9.68798
2.509935
-2.321448
2.406497
-2.444582
5.986153
-0.170811
1.566735
2.782116
164.186838
7.776021
5.332244
5.332244
4.593858
3.062569
3.062569
2.545965
2.545965
2.025875
2.025875
1.049538
1.049538
-1.06
98.704316
7.051857
1.967949
0.68261
57.469642
10.213055
0
5.41499
0
0
11.938611
9.589074
0
0
0
0
19.262465
0
0
19.802129
11.938611
0
0
5.41499
19.262465
0
0
0
0
0
0
0
0
22.151665
9.589074
5.41499
19.262465
0
0
0
0
74.6
17.353601
9.589074
0
12.841643
6.420822
0
0
0
0
0
10.213055
0
0
20.728333
16.946667
-1.444444
-2.405093
0
1.25787
0
0
0.666667
10
2
4
1
0
1
0
0
0
2
2
4
2
1
0
1
1
0.3259
31.5556
2
0
0
0
0
0
0
0
2
2
2
0
0
0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1CC(C1)(C(=O)O)C(=O)O
2,567
12.96257
12.96257
0.166551
-0.950554
0.515039
321.333
302.181
321.132471
124
0
0.404094
-0.446566
0.446566
0.404094
1.130435
1.695652
2.173913
16.567509
9.88022
2.442824
-2.273437
2.352099
-2.373648
6.247784
-0.118712
3.358559
1.992207
643.497789
16.72325
13.125903
13.125903
10.951596
7.446845
7.446845
5.722617
5.722617
4.136039
4.136039
2.780543
2.780543
-2.35
287,015.698974
15.542066
5.69264
2.812864
133.022956
25.007213
12.710848
0
11.56649
0
6.09324
9.589074
4.794537
0
0
0
6.923737
38.861928
16.967183
23.857337
17.65973
0
9.799819
5.733667
13.027704
39.895705
22.540288
0
0
5.733667
4.794537
0
0
73.459221
19.0628
0
6.923737
22.540288
0
0
0
101.71
12.197206
14.383612
0
23.746476
16.967183
26.179026
7.109798
6.923737
9.799819
0
15.207393
10.105719
0
40.246512
0
6.490858
-0.401347
0
-1.77222
4.425828
1.404651
0.533333
23
2
8
1
2
3
0
0
0
7
1
8
6
0
2
2
3
-0.5922
79.2184
0
0
0
0
0
0
0
0
0
0
3
3
0
0
0
2
0
1
0
0
0
0
0
0
0
0
2
1
0
0
0
0
0
0
0
0
0
0
0
0
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2
0
0
0
0
0
0
0
0
0
2
2
0
0
1
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
CC1=C(C(=O)C(=C(C1=O)N2CC2)C(COC(=O)N)OC)N3CC3
2,568
12.43399
12.43399
0.122166
-1.033828
0.637065
278.308
260.164
278.126657
108
0
0.335179
-0.714447
0.714447
0.335179
1.2
1.7
2.05
16.540449
9.839552
2.583225
-2.331218
2.364552
-2.532173
5.968801
-0.539145
2.488017
2.520032
587.696396
15.292529
11.914752
11.914752
9.103078
6.2761
6.2761
5.930325
5.930325
4.317491
4.317491
2.124621
2.124621
-2.08
20,779.919037
14.331659
4.208824
1.75631
116.662537
10.31378
5.538925
5.538925
0
0
11.804925
4.738834
10.00179
0
5.063218
0
51.960417
0
11.126903
19.847151
11.804925
0
5.063218
0
38.772799
0
40.599624
0
0
0
0
0
0
42.998608
0
5.207253
43.616389
24.265468
0
0
0
86.84
17.047156
15.209043
0
11.399071
5.563451
9.802052
24.265468
27.694949
0
0
5.106527
0.766641
0
10.8296
32.553566
-0.975068
-0.911662
5.851296
0
7.052294
0
0.428571
20
2
6
0
1
1
1
0
1
4
2
6
2
0
0
0
2
1.9037
72.9212
0
0
0
0
1
0
0
0
1
1
1
0
0
0
0
2
0
0
3
0
0
0
0
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1
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0
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0
0
0
0
0
0
0
0
0
0
0
CC1(C([N+](=C(N1O)C2=CC=C(C=C2)C(=O)O)[O-])(C)C)C
2,569
12.421644
12.421644
0.021117
-1.283828
0.630203
277.3
260.164
277.119381
108
0
0.313275
-0.714447
0.714447
0.313275
1.2
1.7
2.05
16.540449
9.839552
2.583089
-2.33122
2.36443
-2.532183
5.96685
-0.539146
2.488017
2.520032
587.696396
15.292529
11.875787
11.875787
9.103078
6.256617
6.256617
5.91263
5.91263
4.306243
4.306243
2.118127
2.118127
-2.08
20,779.919037
14.331659
4.208824
1.75631
116.662537
15.108318
5.538925
5.538925
0
0
5.83562
4.738834
5.207253
0
5.063218
12.132734
45.391134
0
11.532757
19.847151
11.804925
0
5.063218
0
38.772799
0
40.599624
0
0
5.106527
0
0
0
37.89208
0
5.207253
43.616389
24.265468
0
0
0
89.67
17.047156
20.315571
0
11.399071
5.563451
9.802052
24.265468
27.694949
0
0
0
0.751016
0
10.718489
34.359291
-1.138649
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5.646296
0
7.012294
0
0.428571
20
1
6
0
1
1
1
0
1
5
1
6
2
0
0
0
2
0.569
70.2924
0
0
0
0
1
0
0
0
1
1
1
1
0
0
0
2
0
0
3
0
0
0
0
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1
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0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC1(C([N+](=C(N1O)C2=CC=C(C=C2)C(=O)[O-])[O-])(C)C)C
2,570
10.018332
10.018332
0.07646
-0.846542
0.470805
175.184
162.08
175.084458
70
0
0.304133
-0.48123
0.48123
0.304133
1
1.583333
2.083333
16.368149
10.287279
1.968599
-1.992696
1.854746
-2.193535
5.666726
-0.137785
1.950023
3.007306
139.485366
9.397341
6.746458
6.746458
5.625898
3.769675
3.769675
2.39103
2.39103
1.259838
1.259838
0.684935
0.684935
-1.1
331.503884
10.9
6.600278
8.9
70.390278
15.529843
0
0
0
0
11.938611
9.589074
0
0
0
0
12.965578
12.965578
6.420822
19.802129
11.938611
0
5.316789
0
19.262465
13.089513
0
0
0
5.316789
0
0
0
35.241178
9.589074
0
19.262465
0
0
0
0
86.63
11.938611
9.589074
0
12.841643
19.510334
0
0
0
0
5.316789
10.213055
0
0
20.024441
19.288378
0
-1.670584
0
0.73819
0.952909
0
0.714286
12
3
5
0
0
0
0
0
0
3
3
5
7
0
0
0
0
-0.0845
41.9923
2
0
0
0
0
0
0
0
2
2
2
0
0
0
0
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1
0
0
0
0
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0
0
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0
0
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0
0
0
0
0
0
0
3
0
C(CC(=O)O)CNCCC(=O)O
2,571
12.603029
12.603029
0.025213
-5.568299
0.052562
793.51
755.206
793.148617
288
0
0.480708
-0.48123
0.48123
0.480708
1.039216
1.705882
2.352941
31.270444
9.868615
2.500048
-2.295616
2.608862
-2.461585
7.60764
-0.13767
3.56761
1.553439
1,704.462965
38.363232
26.820271
29.503553
23.517094
14.62489
19.146077
11.566609
15.802399
6.967138
10.066851
4.407155
7.236173
-2.99
34,567,144,578.26425
42.422719
17.224763
12.57969
287.454646
55.997336
36.259886
17.692941
11.814359
0
29.437397
32.521953
28.64708
4.310631
0
13.847474
6.420822
31.346147
19.541084
85.590721
58.233497
0
30.152612
5.41499
63.753706
32.036944
12.65464
0
0
16.367245
5.817863
0
23.468091
122.915071
50.697492
5.41499
39.33784
12.65464
0
11.163878
0
383.86
90.524277
57.865458
0
49.333718
0
17.22174
13.847474
0
0
34.419891
24.624552
61.732453
0
85.393591
34.606042
4.223797
-2.577629
0
-6.947412
0.289248
-16.386756
0.652174
51
11
25
0
1
1
0
2
2
18
10
28
20
0
1
1
3
-1.7303
166.5029
1
2
2
1
0
4
0
0
1
1
3
2
0
0
0
4
2
1
0
0
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1
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1
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1
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1
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0
0
0
3
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCCC(=O)O)O
2,572
10.954595
10.954595
0.001866
0.001866
0.569174
182.227
168.115
182.116761
72
0
0.220779
-0.355672
0.355672
0.220779
1.692308
2.538462
3.153846
16.148851
10.298384
1.981894
-2.013492
1.898998
-2.270151
5.754725
-0.120353
2.572373
2.106642
244.656522
9.518662
7.41594
7.41594
6.325699
4.266781
4.266781
2.715474
2.715474
1.642759
1.642759
0.977477
0.977477
-1.36
1,247.600685
9.725911
5.314556
3.705843
76.736197
16.034435
0
0
5.90718
0
0
4.794537
4.983979
0
0
0
0
37.821928
6.32732
4.794537
5.90718
0
15.284746
5.733667
12.841643
13.089513
18.218092
0
0
11.050456
0
0
0
28.96465
11.215359
0
12.11475
12.524164
0
0
0
83.8
0
4.794537
0
5.90718
19.510334
12.11475
0
12.524164
0
15.284746
5.733667
0
0
17.778375
2.755139
6.240085
0.001866
0
4.533148
1.02472
0
0.5
13
4
5
0
0
0
0
1
1
3
3
5
5
0
0
0
1
-0.5828
48.9728
0
0
0
0
0
2
1
0
0
0
1
1
0
0
0
1
2
1
0
0
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1
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0
0
0
0
0
0
0
0
0
0
0
C1=C(NC=N1)CCNC(=O)CCN
2,573
13.368377
13.368377
0.382106
-1.276862
0.274581
494.569
468.361
494.151158
182
0
0.327942
-0.479673
0.479673
0.327942
1.114286
1.828571
2.542857
32.166907
9.940166
2.63979
-2.434106
2.504364
-2.706184
8.013161
-0.160984
3.375428
1.354951
1,213.57766
24.905048
19.393441
20.209937
16.669541
11.588066
12.467719
9.633269
11.404154
6.891892
8.463422
5.208755
6.834151
-3.33
78,834,138.118617
23.413665
8.711771
4.073342
206.566867
20.060089
23.207066
5.917906
11.814359
0
11.938611
14.383612
4.794537
0
11.761885
36.398202
61.933028
4.747022
0
29.021539
35.514855
0
10.216698
0
61.232422
0
65.221291
0
5.749512
10.053652
0
5.749512
11.761885
55.963984
32.019792
0
42.876557
48.530937
0
0
0
113.01
51.875453
24.284676
0
0
11.312963
24.825916
22.225246
50.245677
12.132734
5.316789
4.736863
4.916283
1.331109
52.487757
11.798641
2.832858
-3.833207
12.192328
2.993105
3.531126
0
0.384615
35
2
8
1
2
3
2
0
2
6
2
9
6
0
2
2
5
2.4962
128.9435
1
0
0
0
0
0
0
0
1
1
4
3
0
0
0
1
1
0
0
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2
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0
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2
0
2
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1
1
0
0
0
0
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0
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1
0
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0
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0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)O)C
2,574
11.376752
11.376752
0.024816
-0.815778
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C1CN2CC(C(C(C2C1O)O)O)O
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C1C(C(C(C(C1O)N)OC2C(C(C(O2)CO)OC3C(C(C(C(O3)CN)O)O)N)O)OC4C(C(C(C(O4)CO)O)O)N)N
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CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NOC(=O)C2=CC=C(C=C2)Cl)NC(=O)OC(C)(C)C
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