Datasets:
Q-bert
/
test-dataset

Dataset card Viewer 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
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-1.990067
5.693939
-0.135731
1.881014
2.674242
220.307533
7.397341
5.319183
5.319183
4.787694
2.895252
2.895252
1.931789
1.931789
1.078142
1.078142
0.677314
0.677314
-1.38
195.625462
6.736009
2.960888
1.85388
58.336691
5.106527
0
0
0
0
5.969305
9.778516
0
0
0
6.066367
11.629819
12.393687
6.420822
9.901065
5.969305
0
4.983979
0
6.420822
0
30.089873
0
0
0
0
0
0
16.059811
11.215359
0
5.563451
24.526421
0
0
0
50.19
5.969305
4.794537
0
6.420822
0
5.563451
0
24.526421
0
4.983979
5.106527
0
0
13.915328
8.339133
0.731481
-0.825926
3.457731
3.215586
0
0
0.142857
10
1
3
0
0
0
0
1
1
2
1
3
2
0
0
0
1
0.7087
35.5768
1
0
0
0
0
1
0
0
1
1
1
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
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
C1=CC(=CN=C1)CC(=O)O
107
9.881944
9.881944
0.421296
-2.122068
0.43368
153.159
146.103
153.009579
54
0
0.321024
-0.480062
0.480062
0.321024
1.777778
2.222222
2.333333
32.209188
10.376437
2.126491
-1.991631
1.808289
-2.347933
7.788054
-0.137481
1.634374
3.632432
135.774438
7.439158
4.480979
5.297476
4.036581
2.095904
3.371736
1.432884
2.409189
0.639333
1.283603
0.224894
0.674682
-0.46
60.471844
8.54
3.543481
4.070504
54.142274
15.392945
6.041841
11.080443
0
0
5.969305
4.794537
4.208898
0
0
0
0
0
5.752854
18.662713
17.049748
0
0
5.733667
6.041841
5.752854
0
0
0
5.733667
0
0
0
31.632175
15.87498
0
0
0
0
0
0
100.62
28.844442
9.003436
0
0
0
0
0
0
0
0
15.392945
17.9825
-2.122068
9.864213
8.060324
4.864815
-1.687593
-1.239969
0
0
0
0.666667
9
4
5
0
0
0
0
0
0
3
3
6
3
0
0
0
0
-1.38
31.2494
1
0
0
0
0
0
0
0
1
1
1
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
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(=O)O)N)S(=O)O
108
10.000648
10.000648
0.837963
-2.346605
0.393726
152.127
148.095
151.977944
52
0
0.372758
-0.475475
0.475475
0.372758
1.444444
1.888889
2
32.209188
10.467759
2.127129
-1.857228
1.764529
-2.18869
7.796798
-0.147393
1.634374
3.788428
161.586043
7.439158
4.234527
5.051024
4.036581
1.873324
3.149156
1.194153
2.1258
0.493106
1.002245
0.173884
0.521652
-0.75
60.471844
8.25
3.309898
3.801724
52.963905
9.659277
5.752854
11.080443
0
5.783245
5.969305
4.794537
9.003436
0
0
0
0
0
0
23.45725
22.832993
0
0
0
0
5.752854
0
0
0
0
0
0
0
31.37358
20.669517
0
0
0
0
0
0
91.67
28.585847
13.797973
0
0
0
0
0
0
0
0
9.659277
17.700833
-2.346605
19.640324
7.835787
0
-3.774784
0
0
0
0
0.333333
9
2
5
0
0
0
0
0
0
3
2
6
3
0
0
0
0
-1.1382
28.281
1
0
0
0
0
0
0
0
1
1
2
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
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(=O)C(=O)O)S(=O)O
109
9.898973
9.898973
0.087963
-0.954861
0.465625
132.119
124.055
132.053492
52
0
0.311688
-0.481182
0.481182
0.311688
1.555556
2.111111
2.444444
16.365287
10.429636
1.952436
-1.945896
1.72441
-2.305069
5.7259
-0.136335
1.628674
3.102826
108.981155
7.276021
4.755274
4.755274
4.125898
2.377637
2.377637
1.434766
1.434766
0.638096
0.638096
0.292633
0.292633
-1.26
65.146951
7.74
3.706822
6.74
51.841108
16.156983
0
0
0
0
12.00042
4.794537
4.794537
0
0
0
0
6.544756
6.420822
14.695602
12.00042
0
5.316789
5.733667
6.420822
6.544756
0
0
0
11.050456
4.794537
0
0
23.651704
4.794537
0
6.420822
0
0
0
0
92.42
12.00042
9.589074
0
12.965578
0
0
0
0
0
11.050456
5.106527
0
0
19.687651
10.169112
4.635691
-0.954861
-0.697917
-0.094306
0.087963
0
0.5
9
4
5
0
0
0
0
0
0
2
3
5
3
0
0
0
0
-0.8706
29.8389
1
0
0
0
0
0
0
0
1
1
2
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
2
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
1
0
0
0
0
0
0
0
0
0
0
0
0
1
C(CNC(=O)N)C(=O)O
110
10.31469
10.31469
1.100108
-4.81508
0.319068
213.058
207.01
212.980577
76
0
0.469183
-0.541636
0.541636
0.469183
1.461538
1.923077
2.230769
31.204461
10.238247
2.21397
-2.100661
2.350675
-2.40513
7.458326
-0.300501
1.967414
4.027415
252.869641
10.646264
6.114553
7.00898
5.737869
2.871318
4.401615
1.953849
3.193202
0.904413
1.389834
0.379422
0.714816
-0.79
369.873892
12.21
4.447245
5.44903
71.997212
24.794415
12.073272
0
5.783245
0
7.822697
9.318284
4.565048
0
0
0
0
0
6.606882
38.677748
19.575247
0
0
0
6.103966
6.606882
0
0
0
5.106527
0
0
7.822697
39.356749
18.67787
0
0
0
0
0
0
144.19
32.286096
19.26065
0
0
0
0
0
0
0
4.523747
14.893351
13.682038
0
36.290356
18.407714
0
-3.851609
0
-2.141088
-1.100108
-4.81508
0.5
13
3
8
0
0
0
0
0
0
6
3
9
5
0
0
0
0
-3.2244
34.0169
1
1
1
0
0
0
0
0
1
1
2
2
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
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C(C(C(=O)C(=O)[O-])O)OP(=O)(O)O
111
10.37719
10.37719
1.060108
-4.794672
0.307102
214.066
207.01
213.987854
76
0
0.469183
-0.475423
0.475423
0.469183
1.384615
1.846154
2.153846
31.204461
10.238247
2.254028
-2.073701
2.350815
-2.31203
7.458326
-0.153527
1.967414
4.027415
252.869641
10.646264
6.153518
7.047945
5.737869
2.890801
4.421098
1.971544
3.210897
0.914014
1.399435
0.385914
0.721308
-0.79
369.873892
12.21
4.447245
5.44903
71.997212
19.999878
6.103966
0
0
5.783245
13.792002
9.318284
9.359585
0
0
0
0
0
6.606882
38.677748
19.575247
0
0
0
6.103966
6.606882
0
0
0
0
0
0
7.822697
44.463277
18.67787
0
0
0
0
0
0
141.36
32.286096
14.154123
0
0
0
0
0
0
0
4.523747
19.999878
13.725441
0
36.495217
16.67543
0
-3.490498
0
-2.078588
-1.060108
-4.794672
0.5
13
4
8
0
0
0
0
0
0
5
4
9
5
0
0
0
0
-1.8897
36.6457
1
1
1
0
0
0
0
0
1
1
2
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
1
1
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
C(C(C(=O)C(=O)O)O)OP(=O)(O)O
112
10.173889
10.173889
0.231046
-0.737139
0.734864
165.192
154.104
165.078979
64
0
0.302852
-0.48123
0.48123
0.302852
1.583333
2.416667
3
16.365125
10.121694
1.965906
-1.963078
2.01671
-1.953224
5.660935
-0.136609
2.054765
2.290572
245.965265
8.811555
6.733397
6.733397
5.787694
3.895252
3.895252
2.608565
2.608565
1.578886
1.578886
0.989746
0.989746
-1.38
567.115053
8.714162
4.488186
3.142668
71.066575
5.106527
0
0
0
0
5.969305
9.778516
0
0
0
6.066367
24.471462
18.814509
0
9.901065
5.969305
0
4.983979
0
19.262465
0
30.089873
0
0
0
0
0
0
16.059811
11.215359
0
18.405095
24.526421
0
0
0
50.19
5.969305
4.794537
0
6.420822
6.420822
11.984273
0
12.393687
12.132734
4.983979
5.106527
0
0
14.108901
8.375866
1.096065
-0.737139
3.810467
5.179174
0
0
0.333333
12
1
3
0
0
0
0
1
1
2
1
3
4
0
0
0
1
1.4889
44.8108
1
0
0
0
0
1
0
0
1
1
1
0
0
0
0
1
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
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
C1=CC(=CN=C1)CCCC(=O)O
113
10.401448
10.401448
0.149907
-4.75473
0.326879
229.125
217.029
229.035138
84
0
0.471521
-0.388499
0.471521
0.388499
1.357143
1.928571
2.428571
31.204463
10.043648
2.399411
-2.346512
2.391034
-2.563616
7.458493
-0.21824
2.043732
2.596217
242.234653
10.930721
7.054671
7.949098
6.310349
3.783207
5.313504
2.94275
4.134722
1.761578
2.243988
1.045507
1.501744
-0.05
850.192653
12.021685
4.213447
2.973905
79.486715
30.470408
12.207933
6.290027
0
0
7.822697
4.523747
4.565048
0
0
0
0
0
12.648723
33.825536
7.822697
0
0
5.733667
24.5398
6.606882
0
0
0
5.733667
0
0
7.822697
51.14656
13.825658
0
0
0
0
0
0
142.47
32.362497
14.778103
0
6.606882
0
0
0
0
0
4.523747
20.257354
19.189434
0
16.849458
18.473373
5.310031
0
-0.804055
-4.474715
-0.149907
-4.75473
1
14
6
8
0
1
1
0
0
0
6
5
9
2
0
1
1
1
-2.4989
42.8581
0
2
2
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
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
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1C(C(C(C(O1)OP(=O)(O)O)O)O)N
114
10.67158
10.67158
0.004527
-1.312937
0.454104
225.2
214.112
225.063722
86
0
0.370041
-0.477646
0.477646
0.370041
1.4375
2.0625
2.5625
16.516575
10.007263
2.230512
-2.22357
2.152657
-2.361563
5.900379
-0.136818
2.201002
2.795772
396.01357
12.292529
8.29038
8.29038
7.413591
4.392859
4.392859
3.174424
3.174424
1.985016
1.985016
1.137769
1.137769
-2.08
2,790.870256
11.991839
4.626327
2.705779
91.314037
20.683585
6.103966
5.759165
0
0
11.938611
0
9.589074
0
0
12.15204
12.654956
0
11.614945
24.538992
11.938611
0
0
5.733667
12.145807
0
36.139265
0
0
5.733667
0
0
0
34.297473
14.325937
0
0
36.139265
0
0
0
109.85
29.843583
9.589074
0
5.573105
0
0
18.22806
0
0
6.578936
20.683585
4.935417
0
21.146243
17.284542
5.610954
-2.91532
-0.597963
3.19492
3.17454
0
0.2
16
4
6
1
0
1
0
0
0
4
3
6
4
0
0
0
1
-0.122
54.483
2
0
0
0
0
0
0
0
2
2
2
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
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
C=C(C(=O)O)OC1C=C(C=CC1N)C(=O)O
115
10.13162
10.13162
0.016204
-1.092593
0.48209
127.103
122.063
127.038176
48
0
0.355718
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0.476465
0.355718
1.888889
2.555556
2.777778
16.366589
10.445093
2.072625
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2.012674
-2.003765
5.896561
0.069215
2.131503
3.076663
229.471549
6.853371
4.457376
4.457376
4.215214
2.236887
2.236887
1.467929
1.467929
0.882529
0.882529
0.476156
0.476156
-1.52
132.153184
5.61369
1.771795
0.83503
50.5208
15.824173
0
11.511791
0
0
5.969305
0
9.778516
0
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0
0
6.32732
9.901065
11.787168
0
9.967957
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0
5.733667
12.021248
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0
5.733667
5.817863
0
0
21.04379
0
0
10.488465
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0
92
5.969305
4.794537
0
11.511791
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0
6.32732
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0
9.967957
10.840195
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15.980093
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0
1.234907
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9
4
5
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1
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0
0
0
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0
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0
0
C1=NC(=C(N1)C(=O)O)N
116
9.508194
9.508194
0.607639
0.607639
0.386333
87.122
78.05
87.068414
36
0
0.119539
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0.33046
0.119539
1.666667
2.333333
2.5
16.128724
10.33844
1.744692
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5.484617
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4.828427
3.684269
3.684269
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2.052199
2.052199
1.09757
1.09757
0.526099
0.526099
0.201184
0.201184
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20.986301
5.63
4.63
3.63
37.33549
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12.965578
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4.794537
6.286161
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5.733667
12.841643
6.544756
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5.733667
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12.830917
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12.841643
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43.09
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12.965578
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5.733667
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2
2
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0
C(CC=O)CN
117
9.702639
9.702639
0.190972
-0.772731
0.520009
103.121
94.049
103.063329
42
0
0.302889
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0.48123
0.302889
1.714286
2.285714
2.428571
16.365123
10.313142
1.905211
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1.816436
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5.66046
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1.612197
2.821939
62.710134
5.698671
4.054132
4.054132
3.270056
2.189533
2.189533
1.285967
1.285967
0.594766
0.594766
0.253288
0.253288
-0.57
29.01955
6.43
3.614162
5.43
42.129724
10.840195
0
0
0
0
5.969305
4.794537
0
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0
0
12.965578
6.420822
0
9.901065
5.969305
0
0
5.733667
12.841643
6.544756
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5.733667
0
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0
17.620589
4.794537
0
12.841643
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0
63.32
5.969305
4.794537
0
6.420822
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10.840195
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9.702639
7.989028
5.013472
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0.769676
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0.75
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3
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3
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0
0
0
0
C(CC(=O)O)CN
118
10.292167
10.292167
0.06713
-1.130231
0.413102
140.094
136.062
140.010959
52
0
0.335788
-0.477975
0.477975
0.335788
1.6
2.3
2.7
16.541322
10.41393
2.091867
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2.071032
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5.889228
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2.131573
2.704926
236.132371
7.560478
4.904009
4.904009
4.681541
2.528137
2.528137
1.639375
1.639375
0.86786
0.86786
0.533642
0.533642
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198.236323
6.538765
2.344994
1.44611
56.409748
9.84339
5.759165
0
0
0
11.938611
0
9.589074
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6.07602
6.07602
6.07602
19.432465
11.938611
0
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0
23.987225
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0
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17.045138
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0
0
23.987225
0
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63.6
11.938611
9.589074
0
5.759165
0
12.15204
6.07602
0
0
4.736863
5.106527
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0
20.252538
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10
1
4
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3
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4
1
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1
0.0679
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1
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0
0
0
0
0
C1=CC(=O)OC1=CC(=O)O
119
11.9835
11.9835
0.105849
-5.329895
0.133114
521.309
496.109
521.081176
190
0
0.480708
-0.393287
0.480708
0.393287
1.272727
1.878788
2.454545
31.270369
10.016535
2.459124
-2.267327
2.602568
-2.44747
7.607514
-0.106926
2.979677
1.963394
972.706036
25.18987
17.01721
18.806064
15.082953
9.119382
12.110272
7.229912
10.27373
4.504729
7.106353
2.511094
4.596242
-1.3
7,109,253.663917
27.940908
10.53502
7.338815
185.338712
45.789991
35.834779
6.227901
0
0
21.335138
13.614594
13.924634
9.29461
0
0
12.990104
6.196844
19.820646
62.544545
21.463257
0
9.551078
0
43.168555
25.554313
22.747491
0
0
11.423411
5.817863
0
15.645394
94.708101
27.225085
0
13.151638
17.057748
0
0
0
273.58
77.400601
44.137567
0
5.817863
0
17.68768
6.066367
0
0
18.342104
15.577058
42.727953
0
34.523342
48.303835
2.352062
-0.105849
1.22133
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0.714286
33
9
17
0
1
1
0
1
1
15
8
19
11
0
1
1
2
-3.2005
105.189
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5
4
1
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2
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0
CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)O
120
10.775501
10.775501
0.587222
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0.446882
200.146
192.082
200.032088
76
0
0.327928
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0.480907
0.327928
0.928571
1.5
1.928571
16.368498
10.130069
2.104727
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1.928625
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6.092756
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1.984022
4.007198
300.953365
11.137828
7.096334
7.096334
6.413591
3.588607
3.588607
2.423851
2.423851
1.131597
1.131597
0.64866
0.64866
-1.98
688.455578
12.02
5.628867
6.713015
78.838799
10.213055
6.420822
11.56649
0
0
11.938611
14.383612
4.794537
0
0
0
6.07602
6.07602
6.420822
29.391204
23.5051
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0
0
12.841643
0
12.15204
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0
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33.718155
19.178149
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12.841643
12.15204
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108.74
36.346744
19.178149
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6.07602
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10.213055
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41.463363
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0.001186
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0.25
14
2
6
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4
2
6
6
0
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0
-0.3698
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0
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0
0
0
0
0
0
0
C(C(=O)CC(=O)O)C(=O)C=CC(=O)O
121
10.155232
10.155232
0.045806
-0.32797
0.254321
144.178
132.082
144.101111
58
0
0.216982
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0.370153
0.216982
1.3
1.9
2.3
16.146024
10.291883
1.910766
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1.85897
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5.755421
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1.794104
3.214618
138.583377
7.983128
5.708833
5.708833
4.625898
2.963538
2.963538
1.876452
1.876452
0.875668
0.875668
0.461444
0.461444
-1.26
116.616745
8.74
4.602967
6.74
59.275536
17.201002
0
5.959555
5.90718
0
0
9.786942
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0
0
0
6.420822
12.965578
0
4.794537
11.866734
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0
22.193407
12.841643
6.544756
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0
0
17.201002
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0
0
18.411491
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12.841643
4.992405
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0
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107.49
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4.794537
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11.866734
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4.992405
17.201002
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13.816205
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14.90119
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0.934537
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0.6
10
6
5
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5
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1
0
C(CC(=O)N)CN=C(N)N
122
10.193704
10.193704
0.310185
-1.489907
0.503166
132.115
124.051
132.042259
52
0
0.371755
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0.371755
1.555556
2
2.111111
16.376122
10.190481
2.124779
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1.894201
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6.322351
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1.634374
3.647425
126.919685
7.439158
4.995381
4.995381
4.036581
2.479206
2.479206
1.781474
1.781474
0.719343
0.719343
0.355617
0.355617
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60.471844
8.1
3.190327
3.66338
52.110531
10.213055
0
0
5.783245
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5.969305
4.794537
4.794537
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6.923737
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19.448525
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28.069571
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13.344559
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74.6
17.856517
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10.213055
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19.967824
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CC(CC(=O)C(=O)O)O
123
8.770556
8.770556
0.028056
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0.58316
124.139
116.075
124.052429
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178.612569
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129.225339
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C[N+](C)(C)CCCC(=O)O
133
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C1=CC(=CC=C1C(=O)O)O
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C1C2CN(C=[N+]2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O
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C(CC(=O)O)C(=O)CN
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C(CCN)CC(=O)O
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CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
138
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CC(CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)CO
139
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C1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O
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C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
142
10.643948
10.643948
0.150228
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220.228
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0
0.320317
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5,230.195599
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23.762553
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C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
143
10.416704
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0.927778
-2.149722
0.364346
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0
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C(C(C(C(=O)O)O)O)C(=O)C(=O)O
144
12.331835
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0.038808
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176
0
0.325721
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3.430007
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15,536,332.870424
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CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
145
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CNCC1=CN(C(=NC1=O)[SeH])C2C(C(C(O2)CO)O)O
146
11.657391
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0.059901
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CNCC1=CN(C(=NC1=O)S)C2C(C(C(O2)CO)O)O
147
10.147557
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0.266156
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CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
148
10.298969
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0.531543
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0.469171
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C(C1C(C(C(O1)N)O)O)OP(=O)(O)O
149
11.272936
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0.302618
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C(C1C(C(C(O1)NC(=O)CNC=O)O)O)OP(=O)(O)O
150
10.979186
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0.32706
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31.204462
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7.822697
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13.151638
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171.57
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C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)(O)O
151
10.577791
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0.215562
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C1=C(N(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O)N
152
10.53735
10.53735
0.051013
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0
0.469171
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13.151638
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7.822697
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C(C1C(C(C(O1)N=C(CNC=O)N)O)O)OP(=O)(O)O
153
10.400993
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0.087963
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C1=NC(=C(N1)C(=O)O)NC(=O)N
154
4.034537
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136.158
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0
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C1CNC2=NC=NC=C2N1
155
10.516241
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1.037137
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194.139
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194.042653
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C(C(=O)C(C(C(C(=O)O)O)O)O)O
156
12.091903
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0.053527
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142
0
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CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
157
10.536154
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CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O
158
10.460091
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